     120
 i =        1, E =     -2134.9510928194
 Ca         0.0000072432       -0.0000209751        0.0000055160
 Ca         2.8809727606       -0.0000003880        5.6869497900
 Ca         1.4399386431        2.4950050271       11.3740138132
 Ca        -0.0000140486        0.0000172360        8.5309938924
 Ca         2.8809717517       -0.0000534394       14.2179868816
 Ca         1.4399862896        2.4949762470        2.8440482207
  C         0.0001281700        0.0000728265        4.2649983246
  C         2.8810174852       -0.0000613516        9.9529952071
  C         1.4399598991        2.4950457051       15.6399942479
  C         0.0001850431        0.0001070123       12.7959992190
  C         2.8810656817       -0.0000842080        1.4220043698
  C         1.4399633265        2.4951002547        7.1089927910
  O         1.1138581823       -0.6429366711        4.2650111322
  O         3.9949681436       -0.6428680300        9.9528924625
  O         2.5550484123        1.8519903202       15.6399503879
  O        -0.0000077177        1.2858310402        4.2649869072
  O         2.8810430631        1.2860297187        9.9529879644
  O         1.4401356097        3.7809348169       15.6399237819
  O         3.2069395513        1.8519614622        4.2649995668
  O         1.7669273576       -0.6430250263        9.9529608353
  O         0.3259436089        1.8519396937       15.6400174140
  O         3.2069096044       -1.8519830858       12.7960183101
  O         1.7669089650        0.6430649023        1.4219657377
  O         0.3260097093        3.1380532347        7.1090323998
  O        -0.0000334505        3.7039210852       12.7959709042
  O         2.8810680962       -1.2859786588        1.4219534720
  O         1.4400159238        1.2088954890        7.1090270878
  O         1.1136445158        0.6428023472       12.7959530628
  O         3.9949163528        0.6428501101        1.4219570068
  O         2.5548493865        3.1380466064        7.1089735646
 Ca         4.3177711994       -2.4898989786        0.0001734796
 Ca         7.1993278639       -2.4901753189        5.6864334579
 Ca         5.7594943415        0.0050663697       11.3733698659
 Ca         4.3178071579       -2.4897541140        8.5309697556
 Ca         7.1993602135       -2.4901965634       14.2175623589
 Ca         5.7590627588        0.0051936713        2.8439916589
  C         4.3038448802       -2.4968005675        4.2650425079
  C         7.1855576467       -2.4965152994        9.9531413251
  C         5.7451800517       -0.0013896884       15.6399233779
  C         4.3205786691       -2.4951785574       12.7960048016
  C         7.2117265444       -2.4814189395        1.4220888045
  C         5.7715386859        0.0137562393        7.1089494113
  O         5.4489991554       -3.1292723873        4.2650041570
  O         8.3299531911       -3.1289591012        9.9529205483
  O         6.8890302917       -0.6338681664       15.6400717312
  O         4.3199858152       -1.2074087661        4.2649918356
  O         7.2011378742       -1.2073589748        9.9524010459
  O         5.7608707482        1.2876084000       15.6400007882
  O         7.5289575493       -0.6427201790        4.2652093483
  O         6.0870803079       -3.1378399877        9.9530322524
  O         4.6471184808       -0.6427768368       15.6399620625
  O         7.5287726252       -4.3469832639       12.7953408617
  O         6.0869540276       -1.8505001844        1.4213253897
  O         4.6471718329        0.6447359774        7.1089999369
  O         4.3206196159        1.2092245526       12.7960162808
  O         7.1874297219       -3.7879110743        1.4220029295
  O         5.7473770433       -1.2929843564        7.1091388800
  O         5.4359139717       -1.8518996529       12.7962272619
  O         8.3173448404       -1.8514392099        1.4218911497
  O         6.8762293308        0.6434068254        7.1088432167
 Ca         0.0029433424        4.9846167429        0.0000295225
 Ca         2.8840263717        4.9848641143        5.6870090331
 Ca         1.4428394592        7.4803229381       11.3744257942
 Ca         0.0028105207        4.9846495699        8.5308260283
 Ca         2.8841413320        4.9852935947       14.2186493369
 Ca         1.4428459581        7.4802701300        2.8445599395
  C        -0.0101430922        4.9760563515        4.2649563969
  C         2.8714459725        4.9762140689        9.9530809444
  C         1.4304534858        7.4715286517       15.6398708771
  C        -0.0003684494        4.9897230681       12.7959840707
  C         2.8977000890        4.9913628397        1.4220451586
  C         1.4566567766        7.4866540641        7.1089093121
  O         1.1148791518        4.3453349297        4.2650081281
  O         3.9958336657        4.3452154754        9.9529983936
  O         2.5560091012        6.8404316825       15.6406164589
  O         0.0140062165        6.2828398470        4.2649949415
  O         2.8954276560        6.2826945073        9.9527032893
  O         1.4544823751        8.7777715570       15.6398453249
  O         3.2072176149        6.8418249468        4.2647929602
  O         1.7667497532        4.3461310951        9.9530359898
  O         0.3256840544        6.8411194979       15.6399619973
  O         3.2070038564        3.1375499932       12.7959874380
  O         1.7536607706        5.6238698180        1.4218692448
  O         0.3127164575        8.1188426071        7.1090108539
  O        -0.0000992460        8.6938222793       12.7966373101
  O         2.8820885115        3.7024214954        1.4219949978
  O         1.4407778296        6.1973457436        7.1096768488
  O         1.1140518444        5.6328830302       12.7956435053
  O         3.9954720621        5.6330120641        1.4219895280
  O         2.5557314747        8.1280253474        7.1090177210
 Ca         4.3210261183        2.4950195794        0.0000116258
 Ca         7.2020374191        2.4951293140        5.6869071692
 Ca         5.7620113846        4.9900398294       11.3740312632
 Ca         4.3210293168        2.4950129200        8.5309882997
 Ca         7.2020396062        2.4949903194       14.2179696046
 Ca         5.7621298594        4.9899677827        2.8440917783
  C         4.3210268957        2.4950129716        4.2649996699
  C         7.2021043083        2.4949995192        9.9529945601
  C         5.7620510382        4.9900878210       15.6400009216
  C         4.3213492374        2.4951988905       12.7960016001
  C         7.2021083405        2.4950666539        1.4220045217
  C         5.7621110456        4.9900607222        7.1089949861
  O         5.4360685337        1.8520953355        4.2650127000
  O         8.3171411450        1.8520758040        9.9529340030
  O         6.8760954732        4.3469677852       15.6399788877
  O         4.3211119961        3.7810457359        4.2649863595
  O         7.2020040122        3.7810998288        9.9530252263
  O         5.7621219150        6.2760944072       15.6400135083
  O         7.5289366670        4.3469641171        4.2650002434
  O         6.0878947281        1.8519331538        9.9530124619
  O         4.6478947196        4.3469413695       15.6399870499
  O         7.5289224959        0.6429818133       12.7960191898
  O         6.0878891846        3.1380649869        1.4220043161
  O         4.6478702278        5.6330828285        7.1090112587
  O         4.3209459477        6.1989467114       12.7959855916
  O         7.2020055202        1.2088502652        1.4219926117
  O         5.7620049056        3.7038782506        7.1089976017
  O         5.4357912293        3.1379652380       12.7958589667
  O         8.3171319914        3.1379114497        1.4219004204
  O         6.8759842889        5.6332720847        7.1089514062
     120
 i =        2, E =     -2138.2905960282
 Ca         0.0000123019       -0.0000506128        0.0000053862
 Ca         2.8809454121        0.0000003735        5.6868868624
 Ca         1.4398534092        2.4950110062       11.3740367429
 Ca        -0.0000362872        0.0000378479        8.5309918364
 Ca         2.8809329316       -0.0001284376       14.2179679737
 Ca         1.4399730833        2.4949524710        2.8441092085
  C         0.0003164494        0.0001819541        4.2650024248
  C         2.8810287873       -0.0001380925        9.9529884019
  C         1.4399053070        2.4950953757       15.6399865742
  C         0.0004345682        0.0002514564       12.7959983997
  C         2.8811531916       -0.0001943175        1.4220101188
  C         1.4399164495        2.4952322581        7.1089830684
  O         1.1136343772       -0.6428334390        4.2650229068
  O         3.9948993518       -0.6426741361        9.9527404585
  O         2.5551090566        1.8519796501       15.6398860384
  O        -0.0000187405        1.2855604974        4.2649681978
  O         2.8811011771        1.2860622174        9.9529701785
  O         1.4403254337        3.7808194450       15.6398005355
  O         3.2068561498        1.8519084191        4.2649994852
  O         1.7668281854       -0.6430612975        9.9529073595
  O         0.3258638234        1.8518582919       15.6400441444
  O         3.2067789757       -1.8519585021       12.7960417998
  O         1.7667771477        0.6431519724        1.4219210533
  O         0.3260203823        3.1381252804        7.1090761680
  O        -0.0000806203        3.7038067732       12.7959309708
  O         2.8811607468       -1.2859431127        1.4218909042
  O         1.4400322505        1.2087479788        7.1090633896
  O         1.1131275129        0.6425171126       12.7958686888
  O         3.9947747558        0.6426348873        1.4218985545
  O         2.5546113953        3.1380960247        7.1089340333
 Ca         4.3135489343       -2.4832669416        0.0004487274
 Ca         7.1958662908       -2.4839205111        5.6856281826
 Ca         5.7562826872        0.0116700652       11.3724483492
 Ca         4.3136536685       -2.4829411690        8.5309491673
 Ca         7.1959733169       -2.4839505872       14.2169477165
 Ca         5.7552429594        0.0119511873        2.8439606554
  C         4.2873785071       -2.4985395440        4.2651115646
  C         7.1698614581       -2.4976011980        9.9533696730
  C         5.7291785819       -0.0022648383       15.6398373835
  C         4.3199960490       -2.4954260505       12.7960151334
  C         7.2207005511       -2.4682787279        1.4222508370
  C         5.7802317927        0.0271294020        7.1088741614
  O         5.4630735952       -3.1224554479        4.2649883549
  O         8.3440599842       -3.1215684202        9.9531001641
  O         6.9033688225       -0.6266088445       15.6404931177
  O         4.3184780221       -1.2052022768        4.2649673412
  O         7.1999253429       -1.2051260595        9.9515439134
  O         5.7591934829        1.2898759394       15.6400210717
  O         7.5289056308       -0.6423132748        4.2655279098
  O         6.0858241404       -3.1375853758        9.9530590893
  O         4.6458371645       -0.6424194473       15.6399138067
  O         7.5284616100       -4.3469935974       12.7944003476
  O         6.0855240984       -1.8484074067        1.4203762516
  O         4.6460319454        0.6471889455        7.1090028347
  O         4.3200818494        1.2095133965       12.7960347955
  O         7.1744918702       -3.7963514603        1.4219917323
  O         5.7343534436       -1.3014890515        7.1093484361
  O         5.4358030929       -1.8517310981       12.7965266466
  O         8.3178478187       -1.8504677507        1.4217822161
  O         6.8765064720        0.6439571144        7.1087199784
 Ca         0.0067494974        4.9776251952        0.0000472998
 Ca         2.8879690753        4.9781791862        5.6870338228
 Ca         1.4465553432        7.4742673238       11.3750428947
 Ca         0.0064566706        4.9776555096        8.5305480719
 Ca         2.8882542600        4.9792239856       14.2195910914
 Ca         1.4465317897        7.4741458736        2.8453636198
  C        -0.0198813433        4.9626808671        4.2648916479
  C         2.8627051892        4.9628519537        9.9531511200
  C         1.4216476550        7.4584707971       15.6396533814
  C        -0.0008767305        4.9893415355       12.7959638934
  C         2.9136501587        4.9921736613        1.4221312267
  C         1.4725168036        7.4878729408        7.1087685310
  O         1.1160505151        4.3429206391        4.2650315976
  O         3.9969518522        4.3426327637        9.9530007219
  O         2.5573578556        6.8382559453       15.6414956782
  O         0.0270249365        6.2916673524        4.2650124737
  O         2.9089017676        6.2914648568        9.9524908426
  O         1.4678713678        8.7862112124       15.6399764072
  O         3.2075452086        6.8415783296        4.2644742123
  O         1.7663729165        4.3448843620        9.9530979555
  O         0.3253270129        6.8398631308       15.6399287762
  O         3.2069890096        3.1369256065       12.7959702692
  O         1.7397949673        5.6168701887        1.4216320950
  O         0.2989320156        8.1118553781        7.1090197530
  O        -0.0002636922        8.6935901711       12.7975640917
  O         2.8836402591        3.7002117095        1.4219946422
  O         1.4418783074        6.1950534179        7.1106291212
  O         1.1140901691        5.6327114098       12.7951869526
  O         3.9961034331        5.6329879646        1.4219761937
  O         2.5568938711        8.1279972440        7.1090826319
 Ca         4.3210638825        2.4950459214        0.0000236543
 Ca         7.2020888847        2.4953100506        5.6867776333
 Ca         5.7620179034        4.9900983030       11.3740746224
 Ca         4.3210715413        2.4950308252        8.5309747455
 Ca         7.2020912559        2.4949663362       14.2179299240
 Ca         5.7623118855        4.9899214219        2.8442196297
  C         4.3210613641        2.4950287036        4.2649993649
  C         7.2022465131        2.4949975903        9.9529869472
  C         5.7621198174        4.9902114147       15.6400018540
  C         4.3218357648        2.4954779630       12.7959976909
  C         7.2022559859        2.4951568313        1.4220087605
  C         5.7622590989        4.9901440701        7.1089904686
  O         5.4361517112        1.8522445865        4.2650304602
  O         8.3173427017        1.8522139849        9.9528301961
  O         6.8762319292        4.3469242120       15.6399519547
  O         4.3212826411        3.7810967529        4.2649679022
  O         7.2020126597        3.7812426122        9.9530584617
  O         5.7623172152        6.2762202644       15.6400253948
  O         7.5288440092        4.3469102105        4.2649998657
  O         6.0877521209        1.8518447622        9.9530273983
  O         4.6477529061        4.3468593647       15.6399704464
  O         7.5288136182        0.6429585138       12.7960388822
  O         6.0877382165        3.1381553684        1.4220121021
  O         4.6476926654        5.6331938386        7.1090232758
  O         4.3208741033        6.1988706797       12.7959684024
  O         7.2020119405        1.2086447907        1.4219877086
  O         5.7620131291        3.7037113315        7.1089924067
  O         5.4355423580        3.1379096509       12.7957000215
  O         8.3172694732        3.1378372456        1.4218006853
  O         6.8759909188        5.6335582801        7.1088961488
     120
 i =        3, E =     -2141.1387148569
 Ca         0.0000160673       -0.0000847725        0.0000013349
 Ca         2.8809153550       -0.0000001565        5.6868209363
 Ca         1.4397521522        2.4950141029       11.3740654150
 Ca        -0.0000631570        0.0000587052        8.5309955152
 Ca         2.8808880330       -0.0002220921       14.2179410736
 Ca         1.4399562846        2.4949277765        2.8441790344
  C         0.0005308394        0.0003096996        4.2650178296
  C         2.8810352462       -0.0002249703        9.9529799767
  C         1.4398408061        2.4951434620       15.6399780671
  C         0.0007180833        0.0004142882       12.7959969976
  C         2.8812507062       -0.0003219405        1.4220169726
  C         1.4398581813        2.4953840614        7.1089719018
  O         1.1133513405       -0.6426895373        4.2650306033
  O         3.9947812660       -0.6424325677        9.9525630388
  O         2.5551772126        1.8519686763       15.6398137764
  O        -0.0000236079        1.2852077376        4.2649441434
  O         2.8811675738        1.2860951126        9.9529486673
  O         1.4405485638        3.7806474074       15.6396408290
  O         3.2067593162        1.8518474549        4.2649994179
  O         1.7667098556       -0.6431047566        9.9528456932
  O         0.3257689445        1.8517634915       15.6400782039
  O         3.2066205119       -1.8519284108       12.7960696430
  O         1.7666155413        0.6432538265        1.4218695154
  O         0.3260347121        3.1382021572        7.1091247756
  O        -0.0001368708        3.7036694107       12.7958868002
  O         2.8812668788       -1.2858897529        1.4218192372
  O         1.4400472794        1.2085680062        7.1091046296
  O         1.1125238677        0.6421889500       12.7957554185
  O         3.9945859419        0.6423877887        1.4218315091
  O         2.5543031027        3.1381282995        7.1088829926
 Ca         4.3088672841       -2.4759659447        0.0008157550
 Ca         7.1920376254       -2.4770083077        5.6846770568
 Ca         5.7527761031        0.0190052722       11.3712977259
 Ca         4.3090839010       -2.4754387245        8.5309464332
 Ca         7.1922587120       -2.4770446954       14.2161907407
 Ca         5.7510111288        0.0194405873        2.8439160362
  C         4.2713181074       -2.5003914045        4.2651851237
  C         7.1544582589       -2.4985266646        9.9535582389
  C         5.7134749896       -0.0029405004       15.6397708753
  C         4.3193135237       -2.4957134271       12.7960287217
  C         7.2294374206       -2.4552830083        1.4224530458
  C         5.7886379541        0.0403885567        7.1087510827
  O         5.4771331806       -3.1167128621        4.2649707859
  O         8.3580437408       -3.1152108995        9.9532070548
  O         6.9175831158       -0.6201935616       15.6408592965
  O         4.3166951791       -1.2026697698        4.2649370035
  O         7.1985259804       -1.2025204548        9.9504694302
  O         5.7572379324        1.2924726698       15.6400335093
  O         7.5288530222       -0.6418184529        4.2659251457
  O         6.0843770683       -3.1372235652        9.9531621331
  O         4.6443112779       -0.6419369970       15.6398553881
  O         7.5281015878       -4.3470341975       12.7932808058
  O         6.0838717755       -1.8459567509        1.4192334694
  O         4.6447371258        0.6500830412        7.1090009149
  O         4.3194336167        1.2098336460       12.7960510879
  O         7.1620318329       -3.8054892659        1.4219803883
  O         5.7217829251       -1.3106625642        7.1096443735
  O         5.4356876123       -1.8514801085       12.7968781860
  O         8.3185175515       -1.8491465744        1.4216679576
  O         6.8768578264        0.6446645368        7.1086564831
 Ca         0.0109299127        4.9699194661        0.0000519936
 Ca         2.8923503045        4.9707617149        5.6870671068
 Ca         1.4506787237        7.4675670721       11.3758168816
 Ca         0.0104528312        4.9699214248        8.5301711707
 Ca         2.8928475332        4.9725447755       14.2207251953
 Ca         1.4506015159        7.4673921197        2.8463327317
  C        -0.0295171530        4.9496982652        4.2648300826
  C         2.8542978882        4.9496850374        9.9531601705
  C         1.4131555292        7.4455738375       15.6393910873
  C        -0.0014696958        4.9888934195       12.7959400779
  C         2.9293415335        4.9928013131        1.4222320679
  C         1.4881601485        7.4889480741        7.1085571297
  O         1.1173679607        4.3400905730        4.2650573195
  O         3.9982166135        4.3396480044        9.9530068520
  O         2.5589066884        6.8357282007       15.6425605284
  O         0.0389941593        6.3009902552        4.2650242475
  O         2.9216023185        6.3005534307        9.9521853716
  O         1.4804029362        8.7951686242       15.6398830226
  O         3.2079563485        6.8412858855        4.2640645708
  O         1.7659496645        4.3433844127        9.9531646913
  O         0.3249959916        6.8383769361       15.6398619063
  O         3.2069497471        3.1361862459       12.7959499095
  O         1.7255689879        5.6106232087        1.4213335587
  O         0.2847776072        8.1056169563        7.1090585768
  O        -0.0004875123        8.6933134496       12.7987060094
  O         2.8854987226        3.6976446260        1.4219982966
  O         1.4431863831        6.1923809380        7.1117713614
  O         1.1141226150        5.6325060639       12.7947114459
  O         3.9969293985        5.6329424802        1.4219576911
  O         2.5583655127        8.1279543085        7.1091926853
 Ca         4.3211091106        2.4950764666        0.0000367349
 Ca         7.2021517346        2.4955275202        5.6866243659
 Ca         5.7620190437        4.9901731204       11.3741266198
 Ca         4.3211211789        2.4950535002        8.5309604299
 Ca         7.2021540239        2.4949311240       14.2178794664
 Ca         5.7625313243        4.9898666733        2.8443735644
  C         4.3210998313        2.4950456382        4.2649996299
  C         7.2024135208        2.4949970308        9.9529775965
  C         5.7622034524        4.9903565087       15.6400021775
  C         4.3224035484        2.4958119974       12.7959855042
  C         7.2024339057        2.4952620128        1.4220130020
  C         5.7624359299        4.9902492716        7.1089858260
  O         5.4362316126        1.8524429501        4.2650514946
  O         8.3175815338        1.8524293571        9.9526906357
  O         6.8763925022        4.3468745101       15.6399215244
  O         4.3215043246        3.7811365440        4.2649448701
  O         7.2020232284        3.7814116682        9.9530961139
  O         5.7625840686        6.2763581299       15.6400259892
  O         7.5287287928        4.3468417922        4.2649979138
  O         6.0875852890        1.8517467772        9.9530429317
  O         4.6475874378        4.3467603565       15.6399533108
  O         7.5286895052        0.6429354728       12.7960612731
  O         6.0875598154        3.1382605445        1.4220211979
  O         4.6474785141        5.6333222234        7.1090343196
  O         4.3207940591        6.1987783245       12.7959574957
  O         7.2020161344        1.2084010115        1.4219842611
  O         5.7620214571        3.7035124147        7.1089851928
  O         5.4353016921        3.1378484337       12.7955564682
  O         8.3173922516        3.1377769759        1.4217104661
  O         6.8760034320        5.6338074471        7.1088455810
     120
 i =        4, E =     -2143.5937852411
 Ca         0.0000183277       -0.0001244296       -0.0000062748
 Ca         2.8808762301       -0.0000020318        5.6867471847
 Ca         1.4396320716        2.4950121538       11.3741031221
 Ca        -0.0000958430        0.0000795987        8.5310054545
 Ca         2.8808326974       -0.0003345758       14.2179031053
 Ca         1.4399321428        2.4949033564        2.8442621793
  C         0.0007651686        0.0004566011        4.2650306873
  C         2.8810329193       -0.0003228799        9.9529696443
  C         1.4397630635        2.4951880212       15.6399685429
  C         0.0010411659        0.0005997183       12.7959961154
  C         2.8813580650       -0.0004723790        1.4220257230
  C         1.4397839310        2.4955591533        7.1089584584
  O         1.1129836863       -0.6424857851        4.2650378464
  O         3.9945941106       -0.6421370685        9.9523621680
  O         2.5552568863        1.8519560400       15.6397320462
  O        -0.0000149096        1.2847498017        4.2649208468
  O         2.8812441611        1.2861276107        9.9529232188
  O         1.4408005054        3.7803944622       15.6394401861
  O         3.2066458017        1.8517759002        4.2649995461
  O         1.7665680556       -0.6431572909        9.9527742249
  O         0.3256554671        1.8516526590       15.6401219637
  O         3.2064299580       -1.8518940356       12.7961017899
  O         1.7664160718        0.6433740771        1.4218088299
  O         0.3260544434        3.1382826922        7.1091813448
  O        -0.0002054049        3.7035025909       12.7958396274
  O         2.8813886060       -1.2858068522        1.4217359151
  O         1.4400602710        1.2083453151        7.1091527057
  O         1.1118892682        0.6418472806       12.7956198414
  O         3.9943502760        0.6421222424        1.4217586505
  O         2.5539097139        3.1381269104        7.1088230912
 Ca         4.3036739903       -2.4679584292        0.0013057347
 Ca         7.1878309441       -2.4694052130        5.6835257978
 Ca         5.7489695764        0.0271464414       11.3698906632
 Ca         4.3040454213       -2.4672323421        8.5309586835
 Ca         7.1881738432       -2.4694040388       14.2152311106
 Ca         5.7463257531        0.0277395110        2.8438608957
  C         4.2558207373       -2.5023182011        4.2652372406
  C         7.1395397189       -2.4991751757        9.9537093038
  C         5.6982856972       -0.0033331597       15.6397555012
  C         4.3185051453       -2.4960410872       12.7960468326
  C         7.2376499227       -2.4426757830        1.4226477009
  C         5.7964744554        0.0532899858        7.1086073329
  O         5.4914241950       -3.1121324120        4.2649545012
  O         8.3722317186       -3.1098935936        9.9532776161
  O         6.9320056018       -0.6146790814       15.6412112404
  O         4.3145980121       -1.1997474160        4.2649119100
  O         7.1969025220       -1.1994782476        9.9491301746
  O         5.7549971913        1.2954095680       15.6400324010
  O         7.5288127314       -0.6412063634        4.2664218785
  O         6.0826911206       -3.1366129501        9.9533576816
  O         4.6424622441       -0.6412812573       15.6397878994
  O         7.5276601708       -4.3470989254       12.7919263599
  O         6.0819672189       -1.8430914303        1.4178293217
  O         4.6432973781        0.6534527772        7.1089927606
  O         4.3186324607        1.2102126281       12.7960738320
  O         7.1504322170       -3.8153733990        1.4219785701
  O         5.7100329368       -1.3205017178        7.1100039576
  O         5.4355779854       -1.8511087187       12.7973180048
  O         8.3193671750       -1.8475125992        1.4215410179
  O         6.8774190748        0.6458024141        7.1086715437
 Ca         0.0155087514        4.9614422876        0.0000457530
 Ca         2.8972028926        4.9625528172        5.6871104156
 Ca         1.4552512946        7.4601883063       11.3767711075
 Ca         0.0147876557        4.9614142506        8.5296789144
 Ca         2.8979937253        4.9651826521       14.2221100594
 Ca         1.4550945966        7.4599584904        2.8475078568
  C        -0.0389275654        4.9372641101        4.2647880698
  C         2.8464191114        4.9367694752        9.9531738734
  C         1.4051472957        7.4329244281       15.6391631503
  C        -0.0021608074        4.9883578015       12.7959081737
  C         2.9444202943        4.9931166119        1.4223111409
  C         1.5032191301        7.4897210475        7.1083111116
  O         1.1188726832        4.3367778333        4.2650828505
  O         3.9996449930        4.3362101291        9.9530312723
  O         2.5606972024        6.8327983103       15.6438846585
  O         0.0500622617        6.3110987682        4.2650275380
  O         2.9335639299        6.3103355908        9.9519440375
  O         1.4921399144        8.8048445687       15.6397665595
  O         3.2084611054        6.8409343582        4.2635497932
  O         1.7655501120        4.3414890028        9.9532007486
  O         0.3247220765        6.8366014353       15.6397115854
  O         3.2068773853        3.1352936258       12.7959351128
  O         1.7111331267        5.6054225432        1.4210176004
  O         0.2703851203        8.1004966900        7.1091114009
  O        -0.0007869854        8.6929665448       12.8000922723
  O         2.8877032995        3.6947020616        1.4220033626
  O         1.4447393645        6.1892854485        7.1131670083
  O         1.1141829220        5.6322493228       12.7942301847
  O         3.9982144816        5.6328772114        1.4219342241
  O         2.5601641832        8.1278930388        7.1093445363
 Ca         4.3211620436        2.4951145129        0.0000554390
 Ca         7.2022292273        2.4957939095        5.6864399789
 Ca         5.7620159967        4.9902680531       11.3741887117
 Ca         4.3211792135        2.4950837371        8.5309446836
 Ca         7.2022344342        2.4948831263       14.2178133197
 Ca         5.7628000095        4.9898008919        2.8445620267
  C         4.3211433269        2.4950660973        4.2649997223
  C         7.2026152098        2.4950009754        9.9529658116
  C         5.7623073176        4.9905277415       15.6400017940
  C         4.3230680622        2.4962017926       12.7959719851
  C         7.2026531509        2.4953847322        1.4220175665
  C         5.7626495101        4.9903811749        7.1089803254
  O         5.4362949015        1.8527121826        4.2650769196
  O         8.3178558485        1.8527832216        9.9524953082
  O         6.8765819175        4.3468159437       15.6398860073
  O         4.3218006370        3.7811443937        4.2649152147
  O         7.2020328184        3.7816114984        9.9531410849
  O         5.7629655772        6.2764957612       15.6399975105
  O         7.5285808464        4.3467510724        4.2649948980
  O         6.0873840343        1.8516352921        9.9530589113
  O         4.6473939156        4.3466394887       15.6399363437
  O         7.5285431996        0.6429139338       12.7960861080
  O         6.0873449723        3.1383835446        1.4220307845
  O         4.6472216410        5.6334725182        7.1090460381
  O         4.3207005542        6.1986645731       12.7959513072
  O         7.2020159444        1.2081105805        1.4219804474
  O         5.7620282350        3.7032726574        7.1089768391
  O         5.4350854902        3.1377851915       12.7954329663
  O         8.3174939069        3.1377338941        1.4216316313
  O         6.8760223166        5.6340147167        7.1088027969
     120
 i =        5, E =     -2145.7293772679
 Ca         0.0000164798       -0.0001679016       -0.0000240472
 Ca         2.8808285341       -0.0000090695        5.6866590213
 Ca         1.4394933563        2.4950129348       11.3741527537
 Ca        -0.0001327832        0.0000993176        8.5310245477
 Ca         2.8807682496       -0.0004623027       14.2178533430
 Ca         1.4398983820        2.4948743079        2.8443581534
  C         0.0010249508        0.0006232237        4.2650482915
  C         2.8810196730       -0.0004303826        9.9529566029
  C         1.4396727408        2.4952288798       15.6399578279
  C         0.0014066817        0.0008107153       12.7959964082
  C         2.8814783587       -0.0006488694        1.4220388439
  C         1.4396937077        2.4957591178        7.1089426794
  O         1.1124947461       -0.6422001571        4.2650415050
  O         3.9943320698       -0.6418100865        9.9521565128
  O         2.5553499847        1.8519391449       15.6396426394
  O         0.0000041073        1.2841741344        4.2649018837
  O         2.8813310826        1.2861573673        9.9528932070
  O         1.4410505704        3.7800494845       15.6392140110
  O         3.2065096935        1.8516901865        4.2650002555
  O         1.7663958697       -0.6432205412        9.9526925900
  O         0.3255166287        1.8515195935       15.6401770719
  O         3.2061996586       -1.8518541666       12.7961370577
  O         1.7661663110        0.6435171209        1.4217406873
  O         0.3260797316        3.1383658722        7.1092436815
  O        -0.0002885331        3.7032988055       12.7957890623
  O         2.8815269986       -1.2856741294        1.4216461692
  O         1.4400660806        1.2080689769        7.1092076149
  O         1.1113315297        0.6415463976       12.7954905672
  O         3.9940890555        0.6418705786        1.4216919362
  O         2.5534452976        3.1380710172        7.1087586507
 Ca         4.2980472715       -2.4593824738        0.0018965455
 Ca         7.1833329988       -2.4612318870        5.6821064450
 Ca         5.7449380664        0.0359987673       11.3682127358
 Ca         4.2985768892       -2.4584201201        8.5309778042
 Ca         7.1837837218       -2.4611345688       14.2140297933
 Ca         5.7412515891        0.0367347946        2.8437887923
  C         4.2409585015       -2.5042813607        4.2652670436
  C         7.1250830058       -2.4994500102        9.9537787166
  C         5.6835840263       -0.0033004544       15.6396967561
  C         4.3175584502       -2.4964086965       12.7960762694
  C         7.2453016544       -2.4304319389        1.4228693207
  C         5.8037419756        0.0658070721        7.1084455649
  O         5.5057689904       -3.1086560155        4.2649256573
  O         8.3864800004       -3.1056191842        9.9533362867
  O         6.9465093380       -0.6100924600       15.6414602502
  O         4.3121583901       -1.1963797669        4.2648828346
  O         7.1950151022       -1.1959724601        9.9474970335
  O         5.7524384790        1.2987234960       15.6400116259
  O         7.5287952700       -0.6404557241        4.2670339685
  O         6.0806800297       -3.1356355856        9.9536160636
  O         4.6402209622       -0.6402913384       15.6397241006
  O         7.5270876583       -4.3471702288       12.7902957885
  O         6.0798077567       -1.8397785220        1.4161249329
  O         4.6417188596        0.6572914669        7.1089829072
  O         4.3176365110        1.2106750944       12.7961078961
  O         7.1396431490       -3.8258767755        1.4219465226
  O         5.6990045457       -1.3308436979        7.1104023941
  O         5.4354816896       -1.8505692524       12.7978894057
  O         8.3203556817       -1.8455731145        1.4213698390
  O         6.8782811042        0.6475921986        7.1087733037
 Ca         0.0204196985        4.9522941418        0.0000422363
 Ca         2.9024640746        4.9536565978        5.6871693923
 Ca         1.4602113882        7.4522484113       11.3779472107
 Ca         0.0194052657        4.9522525881        8.5290947234
 Ca         2.9036544067        4.9572442836       14.2237862211
 Ca         1.4599402075        7.4519843602        2.8489383608
  C        -0.0480707413        4.9253750948        4.2647643639
  C         2.8391655103        4.9240216954        9.9531530855
  C         1.3976774521        7.4204771630       15.6389760238
  C        -0.0029587287        4.9877239421       12.7958685826
  C         2.9588974702        4.9931205636        1.4224262537
  C         1.5176899940        7.4901679687        7.1080508453
  O         1.1205940419        4.3329501257        4.2651147562
  O         4.0012407886        4.3322781790        9.9530637954
  O         2.5627613869        6.8294220405       15.6455210298
  O         0.0601930768        6.3218081066        4.2650408499
  O         2.9447189304        6.3206435200        9.9517152338
  O         1.5029878635        8.8150953913       15.6396931616
  O         3.2090894800        6.8405260570        4.2629165585
  O         1.7652800845        4.3390743711        9.9532376744
  O         0.3245710709        6.8343949129       15.6394707081
  O         3.2067785362        3.1341946307       12.7959342123
  O         1.6966158284        5.6010978987        1.4206541872
  O         0.2558439678        8.0964131958        7.1091801035
  O        -0.0011716756        8.6925267103       12.8017447440
  O         2.8902481586        3.6913920242        1.4220118447
  O         1.4465623644        6.1857610755        7.1148637320
  O         1.1143351966        5.6319214553       12.7937391369
  O         4.0001578526        5.6327427882        1.4218818480
  O         2.5623093337        8.1277962431        7.1095371615
 Ca         4.3212288047        2.4951566257        0.0000735864
 Ca         7.2023220725        2.4961195050        5.6862179689
 Ca         5.7620065198        4.9903864456       11.3742629728
 Ca         4.3212443924        2.4951268595        8.5309317983
 Ca         7.2023336039        2.4948178211       14.2177323449
 Ca         5.7631279109        4.9897180847        2.8447890061
  C         4.3211964429        2.4950929560        4.2649991188
  C         7.2028537641        2.4950130065        9.9529512976
  C         5.7624323526        4.9907268576       15.6400010047
  C         4.3238327941        2.4966446894       12.7959644119
  C         7.2029220938        2.4955257667        1.4220224834
  C         5.7629014393        4.9905424634        7.1089742554
  O         5.4363068966        1.8530865926        4.2651094504
  O         8.3181277506        1.8533816129        9.9522158274
  O         6.8768055355        4.3467459342       15.6398444490
  O         4.3222039378        3.7810742375        4.2648768356
  O         7.2020396404        3.7818451196        9.9531941636
  O         5.7635391283        6.2765907389       15.6398967607
  O         7.5283847998        4.3466334080        4.2649927001
  O         6.0871451876        1.8515089627        9.9530736448
  O         4.6471732812        4.3464949317       15.6399237439
  O         7.5283705659        0.6428964103       12.7961122694
  O         6.0870874727        3.1385262492        1.4220420574
  O         4.6469195867        5.6336455149        7.1090584103
  O         4.3205948852        6.1985291539       12.7959453300
  O         7.2020095801        1.2077706301        1.4219759758
  O         5.7620313638        3.7029875347        7.1089677028
  O         5.4349104478        3.1377279048       12.7953330946
  O         8.3175704772        3.1377034814        1.4215661753
  O         6.8760464719        5.6341732994        7.1087744893
     120
 i =        6, E =     -2147.6023230562
 Ca         0.0000103149       -0.0002158021       -0.0000523780
 Ca         2.8807748769       -0.0000273193        5.6865506430
 Ca         1.4393365252        2.4950225307       11.3742119942
 Ca        -0.0001770621        0.0001185709        8.5310494837
 Ca         2.8807003092       -0.0006059926       14.2177904611
 Ca         1.4398533909        2.4948333173        2.8444692850
  C         0.0013196500        0.0008000882        4.2650795110
  C         2.8809919561       -0.0005463656        9.9529403801
  C         1.4395695804        2.4952616319       15.6399458545
  C         0.0018220583        0.0010509847       12.7959970893
  C         2.8816085434       -0.0008481900        1.4220572540
  C         1.4395853205        2.4959771722        7.1089240362
  O         1.1118815871       -0.6418343479        4.2650420913
  O         3.9940489733       -0.6415122525        9.9519850568
  O         2.5554589986        1.8519154698       15.6395465734
  O         0.0000244068        1.2835574159        4.2648860976
  O         2.8814284580        1.2861807635        9.9528583771
  O         1.4412500575        3.7796757801       15.6390113406
  O         3.2063484808        1.8515897873        4.2650000567
  O         1.7661876426       -0.6432973817        9.9526015170
  O         0.3253464197        1.8513596231       15.6402450079
  O         3.2059203560       -1.8518076451       12.7961771956
  O         1.7658588218        0.6436847630        1.4216636293
  O         0.3261111012        3.1384534911        7.1093073673
  O        -0.0003897041        3.7030499991       12.7957362792
  O         2.8816938177       -1.2854656133        1.4215562345
  O         1.4400619567        1.2077347864        7.1092733278
  O         1.1108938792        0.6413078100       12.7953977783
  O         3.9938510212        0.6416588965        1.4216396802
  O         2.5529937359        3.1379732206        7.1086963889
 Ca         4.2920229304       -2.4502830340        0.0025513681
 Ca         7.1785923496       -2.4525453972        5.6803713588
 Ca         5.7407094669        0.0455443186       11.3662172612
 Ca         4.2926955518       -2.4490372231        8.5309871547
 Ca         7.1791302862       -2.4523016726       14.2125341819
 Ca         5.7358094616        0.0463910971        2.8436977084
  C         4.2268593171       -2.5064976575        4.2652814416
  C         7.1114648198       -2.4994228703        9.9538673737
  C         5.6697028363       -0.0029327712       15.6397151718
  C         4.3164571336       -2.4968211242       12.7961191676
  C         7.2521924168       -2.4188264404        1.4230347639
  C         5.8102839210        0.0776794390        7.1083028996
  O         5.5202323602       -3.1059731829        4.2648824388
  O         8.4008865400       -3.1021759591        9.9533887641
  O         6.9611742117       -0.6062829424       15.6416455643
  O         4.3093242375       -1.1925076082        4.2648491716
  O         7.1928428735       -1.1919741359        9.9455149942
  O         5.7495065993        1.3024607016       15.6399813122
  O         7.5287989156       -0.6395407099        4.2677770931
  O         6.0782252952       -3.1342218966        9.9539113454
  O         4.6374963202       -0.6388466236       15.6396448649
  O         7.5263499323       -4.3472355615       12.7883521487
  O         6.0773799206       -1.8359724010        1.4140713459
  O         4.6399739238        0.6616494117        7.1089799305
  O         4.3164080551        1.2112572721       12.7961490421
  O         7.1295020150       -3.8369728155        1.4218795749
  O         5.6884995896       -1.3416813417        7.1107619719
  O         5.4353937157       -1.8498326001       12.7986511288
  O         8.3215503343       -1.8433025240        1.4211456915
  O         6.8793454120        0.6498639247        7.1088859821
 Ca         0.0256297851        4.9424980844        0.0000451882
 Ca         2.9081036054        4.9441253354        5.6872543483
 Ca         1.4655285428        7.4437910925       11.3794165290
 Ca         0.0242823078        4.9424832000        8.5284563796
 Ca         2.9098173672        4.9487909442       14.2257772301
 Ca         1.4651165150        7.4435254930        2.8506880499
  C        -0.0570172642        4.9142912548        4.2647412180
  C         2.8326166904        4.9118294457        9.9531819697
  C         1.3909035237        7.4086381286       15.6389547480
  C        -0.0038759115        4.9869792300       12.7958194206
  C         2.9724451532        4.9928383718        1.4225505254
  C         1.5312724505        7.4902894341        7.1078628635
  O         1.1225331284        4.3285558940        4.2651509694
  O         4.0030196550        4.3278059435        9.9530979328
  O         2.5651118769        6.8255548762       15.6475055512
  O         0.0697182861        6.3329959200        4.2650778505
  O         2.9552999796        6.3314502184        9.9515270742
  O         1.5131695813        8.8258989703       15.6396490873
  O         3.2098672941        6.8400686435        4.2621435981
  O         1.7651722084        4.3360121331        9.9533057290
  O         0.3245582646        6.8316016948       15.6391782410
  O         3.2066696372        3.1328317710       12.7959441328
  O         1.6819538688        5.5974620804        1.4202679484
  O         0.2411333253        8.0932007874        7.1092469540
  O        -0.0016360003        8.6919595249       12.8037146588
  O         2.8931585719        3.6876847675        1.4220214121
  O         1.4486589128        6.1817551624        7.1169216753
  O         1.1146682297        5.6314943181       12.7931811256
  O         4.0026096378        5.6325813479        1.4218119659
  O         2.5648639727        8.1276595909        7.1097552707
 Ca         4.3213120578        2.4951998926        0.0000876515
 Ca         7.2024315362        2.4965052055        5.6859571905
 Ca         5.7619893548        4.9905324034       11.3743497617
 Ca         4.3213188625        2.4951838433        8.5309218781
 Ca         7.2024535365        2.4947322721       14.2176348801
 Ca         5.7635222712        4.9896169730        2.8450571857
  C         4.3212587009        2.4951246036        4.2649985619
  C         7.2031320283        2.4950307305        9.9529331121
  C         5.7625814182        4.9909562271       15.6399992784
  C         4.3246954052        2.4971423764       12.7959592650
  C         7.2032410473        2.4956894221        1.4220282330
  C         5.7631930434        4.9907343095        7.1089669473
  O         5.4362052432        1.8536120326        4.2651456609
  O         8.3182508005        1.8542551842        9.9518700059
  O         6.8770687346        4.3466615494       15.6397962524
  O         4.3227561118        3.7808396096        4.2648312131
  O         7.2020419418        3.7821227521        9.9532556939
  O         5.7643964926        6.2765260082       15.6396372393
  O         7.5281369054        4.3464915482        4.2649941457
  O         6.0868673130        1.8513699195        9.9530858977
  O         4.6469243385        4.3463238379       15.6399182629
  O         7.5281683224        0.6428829773       12.7961411084
  O         6.0867845395        3.1386891664        1.4220555158
  O         4.6465676150        5.6338410692        7.1090702284
  O         4.3204761667        6.1983688911       12.7959413555
  O         7.2019977743        1.2073729821        1.4219724369
  O         5.7620297860        3.7026533468        7.1089571236
  O         5.4347726690        3.1376818406       12.7952572800
  O         8.3176328862        3.1376789747        1.4215091397
  O         6.8760714861        5.6342979066        7.1087560608
     120
 i =        7, E =     -2149.2576149027
 Ca        -0.0000043092       -0.0002706827       -0.0000916089
 Ca         2.8807120682       -0.0000609092        5.6864111234
 Ca         1.4391611368        2.4950476011       11.3742777861
 Ca        -0.0002347257        0.0001371020        8.5310745881
 Ca         2.8806336367       -0.0007716033       14.2177210948
 Ca         1.4397943195        2.4947774642        2.8446022394
  C         0.0016348257        0.0009876764        4.2651400369
  C         2.8809405329       -0.0006670776        9.9529211889
  C         1.4394546723        2.4952778191       15.6399329017
  C         0.0022879828        0.0013205788       12.7959958991
  C         2.8817422382       -0.0010665161        1.4220812175
  C         1.4394578311        2.4962016180        7.1089004558
  O         1.1113171603       -0.6415119709        4.2650364984
  O         3.9938326403       -0.6413107060        9.9518729250
  O         2.5555839235        1.8518826496       15.6394460231
  O         0.0000358163        1.2830927689        4.2648668448
  O         2.8815368020        1.2861888210        9.9528174265
  O         1.4413709834        3.7793900806       15.6388771054
  O         3.2061634533        1.8514760278        4.2649998282
  O         1.7659401761       -0.6433912795        9.9525021536
  O         0.3251404137        1.8511703199       15.6403282972
  O         3.2055843578       -1.8517556615       12.7962228163
  O         1.7654895730        0.6438766312        1.4215753663
  O         0.3261480557        3.1385442078        7.1093670906
  O        -0.0005130882        3.7027470835       12.7956815425
  O         2.8818950116       -1.2851200883        1.4214753166
  O         1.4400470247        1.2073440918        7.1093566883
  O         1.1105434650        0.6411149220       12.7953357326
  O         3.9936660942        0.6415115193        1.4216098654
  O         2.5526683240        3.1378804262        7.1086479326
 Ca         4.2857279313       -2.4408353424        0.0032499726
 Ca         7.1737203229       -2.4434899916        5.6782870587
 Ca         5.7364001706        0.0556234358       11.3638633271
 Ca         4.2864889465       -2.4392546604        8.5309731652
 Ca         7.1743252537       -2.4430890360       14.2106876951
 Ca         5.7301238150        0.0565031701        2.8435735431
  C         4.2135233988       -2.5087535402        4.2653036399
  C         7.0983997847       -2.4990504731        9.9538912183
  C         5.6564759549       -0.0021263322       15.6396992938
  C         4.3151872449       -2.4972798138       12.7961761133
  C         7.2586538034       -2.4073902507        1.4232226188
  C         5.8162565800        0.0893616269        7.1081626169
  O         5.5344923127       -3.1042269320        4.2648081121
  O         8.4152123985       -3.0996714995        9.9534325367
  O         6.9757789358       -0.6033461491       15.6417840657
  O         4.3060618823       -1.1881138133        4.2648084063
  O         7.1903958121       -1.1874891183        9.9431176618
  O         5.7461656566        1.3066557890       15.6399448155
  O         7.5288360473       -0.6384546449        4.2686704254
  O         6.0752023488       -3.1323171064        9.9542042174
  O         4.6341831247       -0.6369047121       15.6395235642
  O         7.5254404721       -4.3473132733       12.7860430981
  O         6.0746320546       -1.8316885875        1.4115967134
  O         4.6380554318        0.6666032437        7.1089805465
  O         4.3149309433        1.2119876695       12.7961886871
  O         7.1202050371       -3.8484229464        1.4217800679
  O         5.6787599216       -1.3528608837        7.1110748665
  O         5.4352931857       -1.8489190867       12.7996502546
  O         8.3228702242       -1.8406123371        1.4208785879
  O         6.8805506303        0.6525247138        7.1089932547
 Ca         0.0310066056        4.9322317062        0.0000592393
 Ca         2.9140158171        4.9341399699        5.6873783027
 Ca         1.4710947752        7.4350074087       11.3812503185
 Ca         0.0293393231        4.9322954343        8.5277952736
 Ca         2.9163984679        4.9400123454       14.2281321761
 Ca         1.4705002011        7.4348026026        2.8527999671
  C        -0.0656299446        4.9038590697        4.2647172798
  C         2.8267223716        4.8999203923        9.9532117351
  C         1.3847325087        7.3971699972       15.6389675174
  C        -0.0049203605        4.9861128984       12.7957569439
  C         2.9855855827        4.9921693694        1.4227309100
  C         1.5443306545        7.4901606677        7.1077116455
  O         1.1246994072        4.3235438123        4.2651970248
  O         4.0049826867        4.3227893061        9.9531302856
  O         2.5677552414        6.8211928376       15.6498961613
  O         0.0783556680        6.3444684428        4.2651443251
  O         2.9651319824        6.3426026566        9.9513616942
  O         1.5224842128        8.8370808918       15.6396090385
  O         3.2108234317        6.8395469181        4.2611993338
  O         1.7652632015        4.3321666592        9.9534209299
  O         0.3246411358        6.8281035513       15.6388761061
  O         3.2065683455        3.1311719857       12.7959609215
  O         1.6673716719        5.5946091275        1.4199253608
  O         0.2265954788        8.0909302875        7.1093375824
  O        -0.0021837346        8.6912677583       12.8060453223
  O         2.8964766333        3.6835535454        1.4220359830
  O         1.4510096918        6.1771629213        7.1194068597
  O         1.1152838430        5.6309283886       12.7924428134
  O         4.0054689708        5.6323054337        1.4217296031
  O         2.5678732731        8.1274516335        7.1100115227
 Ca         4.3214160056        2.4952451077        0.0000965982
 Ca         7.2025647438        2.4969535019        5.6856529393
 Ca         5.7619591866        4.9907119301       11.3744529156
 Ca         4.3214055179        2.4952537811        8.5309131247
 Ca         7.2025940163        2.4946182754       14.2175238197
 Ca         5.7639841965        4.9894988201        2.8453694679
  C         4.3213213800        2.4951563066        4.2649978489
  C         7.2034549880        2.4950463882        9.9529108015
  C         5.7627541728        4.9912206106       15.6399966481
  C         4.3256568425        2.4976977153       12.7959539174
  C         7.2036080122        2.4958705731        1.4220332516
  C         5.7635194109        4.9909570276        7.1089574824
  O         5.4358852402        1.8543074302        4.2651764935
  O         8.3180816686        1.8548082686        9.9516741368
  O         6.8773805047        4.3465561479       15.6397426469
  O         4.3234525958        3.7802817085        4.2647943107
  O         7.2020374260        3.7824613230        9.9533257558
  O         5.7652563085        6.2761540154       15.6392176508
  O         7.5278352979        4.3463242921        4.2649934673
  O         6.0865489792        1.8512232853        9.9530932086
  O         4.6466488559        4.3461224936       15.6399205546
  O         7.5279330500        0.6428751867       12.7961687004
  O         6.0864345278        3.1388733818        1.4220724418
  O         4.6461666503        5.6340560403        7.1090820050
  O         4.3203460971        6.1981791550       12.7959370587
  O         7.2019808669        1.2069212087        1.4219697035
  O         5.7620220533        3.7022679107        7.1089450804
  O         5.4346749741        3.1376460576       12.7952026662
  O         8.3176770519        3.1376719701        1.4214691599
  O         6.8761031950        5.6343829309        7.1087451116
     120
 i =        8, E =     -2150.7298938979
 Ca        -0.0000382639       -0.0003337131       -0.0001433010
 Ca         2.8806304115       -0.0001100404        5.6862381794
 Ca         1.4389674069        2.4950889908       11.3743484709
 Ca        -0.0003085127        0.0001512858        8.5311043620
 Ca         2.8805727709       -0.0009609502       14.2176476168
 Ca         1.4397190377        2.4947005907        2.8447661974
  C         0.0019582450        0.0011787754        4.2652430069
  C         2.8808592388       -0.0007880987        9.9528980733
  C         1.4393312135        2.4952740744       15.6399179304
  C         0.0027995757        0.0016165706       12.7959932670
  C         2.8818786219       -0.0013017086        1.4221144699
  C         1.4393098537        2.4964309989        7.1088673271
  O         1.1110607476       -0.6413684529        4.2650167139
  O         3.9936910402       -0.6411664432        9.9517866193
  O         2.5557246875        1.8518377607       15.6393428627
  O         0.0000397206        1.2828130073        4.2648433759
  O         2.8816584137        1.2861650850        9.9527668446
  O         1.4414578722        3.7791978138       15.6387805248
  O         3.2059526691        1.8513486917        4.2650007483
  O         1.7656474079       -0.6435049091        9.9523933239
  O         0.3248931364        1.8509452519       15.6404309070
  O         3.2051808262       -1.8516977701       12.7962768542
  O         1.7650528525        0.6440948355        1.4214728330
  O         0.3261909764        3.1386291810        7.1094188436
  O        -0.0006650918        3.7023808892       12.7956207628
  O         2.8821392334       -1.2845123591        1.4214122788
  O         1.4400215449        1.2068912494        7.1094599477
  O         1.1102553509        0.6409604419       12.7952576157
  O         3.9935233028        0.6414012636        1.4215906057
  O         2.5524421019        3.1378198776        7.1086096208
 Ca         4.2791619083       -2.4310354368        0.0039800992
 Ca         7.1687566664       -2.4341189538        5.6758385347
 Ca         5.7320667292        0.0661599426       11.3611334714
 Ca         4.2799736295       -2.4291068067        8.5309366374
 Ca         7.1694126482       -2.4335773595       14.2084320083
 Ca         5.7242466870        0.0669716110        2.8433928922
  C         4.2008327515       -2.5110376099        4.2653542117
  C         7.0861654549       -2.4983561532        9.9538522575
  C         5.6440190624       -0.0009543674       15.6396688449
  C         4.3137400882       -2.4977975045       12.7962449975
  C         7.2644767033       -2.3965168178        1.4233806133
  C         5.8213713715        0.1004640482        7.1079539375
  O         5.5485425450       -3.1030820633        4.2646576869
  O         8.4294354373       -3.0978135824        9.9534708221
  O         6.9903582129       -0.6009865997       15.6418946004
  O         4.3023551243       -1.1831695803        4.2647432289
  O         7.1876773230       -1.1824934709        9.9402397523
  O         5.7423878577        1.3113617188       15.6399044592
  O         7.5289128250       -0.6371977947        4.2697206777
  O         6.0715062104       -3.1299776999        9.9544900404
  O         4.6302089337       -0.6344112592       15.6393373566
  O         7.5243657619       -4.3473761099       12.7833618747
  O         6.0714280301       -1.8269538572        1.4085997956
  O         4.6359672389        0.6721987141        7.1089783098
  O         4.3132248338        1.2128745284       12.7962225705
  O         7.1115243001       -3.8600258447        1.4216036597
  O         5.6694855342       -1.3642695173        7.1113485809
  O         5.4351585980       -1.8479337033       12.8008971345
  O         8.3239966356       -1.8372730453        1.4205685353
  O         6.8817956762        0.6557261242        7.1091091337
 Ca         0.0365556626        4.9215122768        0.0001079311
 Ca         2.9201590106        4.9237755466        5.6875570260
 Ca         1.4768779038        7.4259925875       11.3834799799
 Ca         0.0345684220        4.9217148957        8.5270970468
 Ca         2.9233638604        4.9309824952       14.2308681480
 Ca         1.4760640766        7.4259240710        2.8553125061
  C        -0.0739395343        4.8940077018        4.2646893025
  C         2.8215601617        4.8885186482        9.9532561214
  C         1.3792392761        7.3862452500       15.6390290175
  C        -0.0061067397        4.9851202232       12.7956862990
  C         2.9979429050        4.9910025825        1.4229582422
  C         1.5564883888        7.4897841971        7.1075328773
  O         1.1271290024        4.3178592807        4.2652704976
  O         4.0071611521        4.3171513169        9.9531715758
  O         2.5707181451        6.8163438288       15.6527815924
  O         0.0863447269        6.3560803835        4.2652606895
  O         2.9744537302        6.3540181191        9.9512279781
  O         1.5312299212        8.8485163869       15.6395661142
  O         3.2119996058        6.8389644550        4.2600621145
  O         1.7654799618        4.3274853378        9.9535762730
  O         0.3247744061        6.8237805001       15.6385997259
  O         3.2065136610        3.1291967257       12.7959792592
  O         1.6528549609        5.5923487999        1.4196254398
  O         0.2121943915        8.0892236561        7.1094907772
  O        -0.0028092860        8.6904798767       12.8087456097
  O         2.9002400264        3.6789682194        1.4220664294
  O         1.4535870760        6.1718924421        7.1223998122
  O         1.1161745900        5.6302458967       12.7913766151
  O         4.0088427096        5.6315599211        1.4216130759
  O         2.5713595447        8.1270004139        7.1103199650
 Ca         4.3215454733        2.4952946991        0.0000994523
 Ca         7.2027222381        2.4974692805        5.6853020299
 Ca         5.7619084957        4.9909285001       11.3745736004
 Ca         4.3215075880        2.4953404817        8.5309088538
 Ca         7.2027539823        2.4944662035       14.2173955298
 Ca         5.7645137331        4.9893641721        2.8457292914
  C         4.3213723803        2.4951825456        4.2649966973
  C         7.2038251187        2.4950537215        9.9528839106
  C         5.7629408212        4.9915195514       15.6399939642
  C         4.3267150403        2.4983075374       12.7959453434
  C         7.2040155283        2.4960581431        1.4220336684
  C         5.7638719287        4.9912119033        7.1089483360
  O         5.4354064027        1.8549208723        4.2651834293
  O         8.3181801369        1.8549827603        9.9515960932
  O         6.8777551915        4.3464210555       15.6396880431
  O         4.3239221981        3.7795211515        4.2647933875
  O         7.2020270982        3.7828742204        9.9534042906
  O         5.7652180788        6.2760273180       15.6391863590
  O         7.5274769523        4.3461229217        4.2649885074
  O         6.0861896235        1.8510733016        9.9530939177
  O         4.6463548256        4.3458886440       15.6399304950
  O         7.5276615699        0.6428728673       12.7961960407
  O         6.0860385569        3.1390788122        1.4220948888
  O         4.6457234073        5.6342872200        7.1090958344
  O         4.3202056704        6.1979571518       12.7959325885
  O         7.2019632318        1.2064301287        1.4219644358
  O         5.7620083869        3.7018281672        7.1089290895
  O         5.4345990649        3.1376222065       12.7951593810
  O         8.3177224106        3.1376650718        1.4214296630
  O         6.8761299590        5.6344614388        7.1087353061
     120
 i =        9, E =     -2152.0472997011
 Ca        -0.0001040843       -0.0004129495       -0.0002011639
 Ca         2.8805092430       -0.0001704612        5.6860360589
 Ca         1.4387498185        2.4951414542       11.3744335894
 Ca        -0.0004044296        0.0001509790        8.5311501770
 Ca         2.8805207987       -0.0011741283       14.2175700140
 Ca         1.4396248163        2.4946031517        2.8449636047
  C         0.0023156670        0.0013269976        4.2653428788
  C         2.8807431552       -0.0009053863        9.9528708722
  C         1.4392020396        2.4952425001       15.6398977054
  C         0.0033591559        0.0019401095       12.7959885085
  C         2.8820006547       -0.0015535484        1.4221558942
  C         1.4391418131        2.4966606887        7.1088171239
  O         1.1108499018       -0.6411983590        4.2650316935
  O         3.9935661014       -0.6410845743        9.9517388537
  O         2.5558836425        1.8517763814       15.6392386541
  O         0.0000240704        1.2825651595        4.2648444265
  O         2.8817970827        1.2860773078        9.9526980073
  O         1.4414881213        3.7790456503       15.6387218382
  O         3.2057152816        1.8512050975        4.2650030261
  O         1.7653005173       -0.6436393244        9.9522717752
  O         0.3245989772        1.8506801296       15.6405556188
  O         3.2046946568       -1.8516314466       12.7963450148
  O         1.7645479021        0.6443450792        1.4213562064
  O         0.3262438349        3.1387031020        7.1094630330
  O        -0.0008516428        3.7019373681       12.7955551934
  O         2.8824443645       -1.2834286396        1.4213878642
  O         1.4399868103        1.2063630814        7.1095816137
  O         1.1100507330        0.6408453731       12.7952337584
  O         3.9934227012        0.6413373434        1.4215911223
  O         2.5522732371        3.1377522848        7.1085891505
 Ca         4.2723733406       -2.4210389742        0.0047261233
 Ca         7.1638085379       -2.4245610934        5.6729203350
 Ca         5.7277926143        0.0770359945       11.3580031168
 Ca         4.2732849019       -2.4187865653        8.5308905379
 Ca         7.1644807059       -2.4238950028       14.2057303303
 Ca         5.7182230500        0.0776771176        2.8431070988
  C         4.1889209159       -2.5133575048        4.2654142254
  C         7.0749914078       -2.4973863580        9.9537029801
  C         5.6324808659        0.0006167350       15.6396416134
  C         4.3121091785       -2.4983946532       12.7963140864
  C         7.2697354958       -2.3859771749        1.4236193022
  C         5.8257563158        0.1113573946        7.1076395991
  O         5.5622264364       -3.1023580148        4.2644062637
  O         8.4434524878       -3.0963410839        9.9535151148
  O         7.0048164351       -0.5990746001       15.6419925024
  O         4.2981878818       -1.1777091825        4.2646358669
  O         7.1846541615       -1.1769396891        9.9368040799
  O         5.7381304191        1.3166139184       15.6398597209
  O         7.5289904400       -0.6357371266        4.2709681512
  O         6.0671125691       -3.1273154117        9.9548026236
  O         4.6255000785       -0.6313124200       15.6390970525
  O         7.5231596299       -4.3474178462       12.7803134535
  O         6.0676132633       -1.8217212702        1.4049680890
  O         4.6337322859        0.6783924130        7.1089722936
  O         4.3113122424        1.2139359241       12.7962430601
  O         7.1032276857       -3.8715180067        1.4213261701
  O         5.6605112076       -1.3756328312        7.1115732416
  O         5.4349795182       -1.8469638312       12.8024018064
  O         8.3247051572       -1.8330573916        1.4201959233
  O         6.8827672779        0.6597451198        7.1092398126
 Ca         0.0421965131        4.9105344211        0.0001991429
 Ca         2.9264332297        4.9131724403        5.6878260537
 Ca         1.4828335255        7.4168804947       11.3861500025
 Ca         0.0398340099        4.9108233320        8.5263319851
 Ca         2.9306283214        4.9218637977       14.2340104684
 Ca         1.4818477102        7.4169462051        2.8582668024
  C        -0.0818831655        4.8848572321        4.2646411813
  C         2.8172282011        4.8777686559        9.9532829442
  C         1.3745221485        7.3760296326       15.6391345897
  C        -0.0074542260        4.9840063563       12.7956041753
  C         3.0097176636        4.9892364714        1.4233194119
  C         1.5680936376        7.4890404932        7.1073082896
  O         1.1298098691        4.3114990339        4.2653877354
  O         4.0095521557        4.3108108669        9.9532290504
  O         2.5740293509        6.8109866645       15.6562199960
  O         0.0937334679        6.3676141028        4.2654977540
  O         2.9834087764        6.3655600639        9.9511831076
  O         1.5394876968        8.8600155366       15.6394997260
  O         3.2134401222        6.8383728032        4.2587397468
  O         1.7656326065        4.3220116251        9.9537453241
  O         0.3249466938        6.8184812292       15.6383420406
  O         3.2065241906        3.1269307520       12.7959921376
  O         1.6385808106        5.5903781537        1.4193555855
  O         0.1979859661        8.0877385045        7.1097221363
  O        -0.0034804279        8.6895702619       12.8118044787
  O         2.9044497076        3.6739446687        1.4221071108
  O         1.4563188130        6.1659480518        7.1260277458
  O         1.1171706412        5.6295276953       12.7899309111
  O         4.0128601986        5.6300381370        1.4214574177
  O         2.5753783210        8.1259387008        7.1106968995
 Ca         4.3217061371        2.4953461702        0.0000895627
 Ca         7.2029014935        2.4980463367        5.6849136171
 Ca         5.7618319132        4.9911869678       11.3747165174
 Ca         4.3216301722        2.4954530912        8.5309189146
 Ca         7.2029337417        2.4942712877       14.2172478023
 Ca         5.7651054990        4.9892180455        2.8461242122
  C         4.3214038265        2.4951990563        4.2649953322
  C         7.2042448579        2.4950551010        9.9528504061
  C         5.7631396187        4.9918552795       15.6399932751
  C         4.3278737411        2.4989727371       12.7959342911
  C         7.2044497572        2.4962480212        1.4220259846
  C         5.7642383369        4.9914938531        7.1089431487
  O         5.4353181162        1.8550750958        4.2651882114
  O         8.3180610412        1.8552707430        9.9514579460
  O         6.8781937637        4.3462565954       15.6396330076
  O         4.3239492872        3.7794991427        4.2647854485
  O         7.2020115756        3.7833631783        9.9534881897
  O         5.7660533975        6.2760850600       15.6390132658
  O         7.5270583362        4.3458827993        4.2649845522
  O         6.0857920370        1.8509250797        9.9530852486
  O         4.6460450582        4.3456178034       15.6399479246
  O         7.5273523642        0.6428745163       12.7962240451
  O         6.0856011974        3.1393034755        1.4221268449
  O         4.6452491691        5.6345330511        7.1091094680
  O         4.3200575752        6.1977016146       12.7959260503
  O         7.2019475624        1.2059083866        1.4219610417
  O         5.7619897937        3.7013358004        7.1089060281
  O         5.4345601132        3.1376008197       12.7951350953
  O         8.3177527238        3.1376840385        1.4214098760
  O         6.8761763540        5.6344920203        7.1087389212
     120
 i =       10, E =     -2153.2318921827
 Ca        -0.0001985093       -0.0005208718       -0.0002520520
 Ca         2.8803475386       -0.0002263498        5.6858172774
 Ca         1.4385069183        2.4952127405       11.3745354786
 Ca        -0.0005283329        0.0001230645        8.5312266225
 Ca         2.8804799295       -0.0014079213       14.2174959824
 Ca         1.4395149507        2.4945151496        2.8451891583
  C         0.0027224613        0.0014702315        4.2653468470
  C         2.8806039600       -0.0010176261        9.9528451535
  C         1.4390631636        2.4951684759       15.6398744725
  C         0.0039650421        0.0022922146       12.7959834136
  C         2.8820974316       -0.0018084367        1.4221968956
  C         1.4389742466        2.4968913903        7.1087503035
  O         1.1107413217       -0.6412208077        4.2650410824
  O         3.9935110162       -0.6409566004        9.9516592024
  O         2.5560699701        1.8516933596       15.6391311388
  O         0.0000067682        1.2824006028        4.2648668480
  O         2.8819625852        1.2858549131        9.9525933977
  O         1.4415754337        3.7789648131       15.6386514843
  O         3.2054576051        1.8510456431        4.2650082813
  O         1.7648871590       -0.6437944771        9.9521291354
  O         0.3242553760        1.8503809587       15.6406991049
  O         3.2041243055       -1.8515671282       12.7964231354
  O         1.7639823638        0.6446235695        1.4212257417
  O         0.3263102043        3.1387685796        7.1095055325
  O        -0.0010778232        3.7014109270       12.7954863604
  O         2.8826086250       -1.2823491128        1.4214165277
  O         1.4399361157        1.2057509328        7.1097181233
  O         1.1098429652        0.6407349050       12.7951584132
  O         3.9933543015        0.6412587949        1.4215801124
  O         2.5521196154        3.1377471583        7.1085685835
 Ca         4.2654703873       -2.4109415233        0.0054700537
 Ca         7.1589458406       -2.4149857160        5.6694695714
 Ca         5.7236277697        0.0881447753       11.3544740036
 Ca         4.2665380702       -2.4084794060        8.5308236687
 Ca         7.1595923212       -2.4140930318       14.2026312094
 Ca         5.7120856890        0.0885596008        2.8427099552
  C         4.1776393592       -2.5156666290        4.2654780033
  C         7.0647191845       -2.4960887486        9.9535003873
  C         5.6215780073        0.0026135566       15.6395818271
  C         4.3102818298       -2.4990673734       12.7963944542
  C         7.2742078441       -2.3761577878        1.4239379110
  C         5.8292855542        0.1219476350        7.1072352678
  O         5.5754781845       -3.1017812368        4.2641620105
  O         8.4572978825       -3.0950441704        9.9535766836
  O         7.0190655407       -0.5972976928       15.6421163166
  O         4.2935493595       -1.1718051147        4.2645025642
  O         7.1813103911       -1.1708201511        9.9327802408
  O         5.7333949275        1.3223840961       15.6397948812
  O         7.5291074371       -0.6340218593        4.2724827204
  O         6.0619999251       -3.1242777496        9.9551214645
  O         4.6200541763       -0.6274556412       15.6388513175
  O         7.5218825701       -4.3474815598       12.7768939044
  O         6.0631059133       -1.8157709673        1.4007111478
  O         4.6313793453        0.6851404564        7.1089564372
  O         4.3091918314        1.2152446967       12.7962396380
  O         7.0954066768       -3.8827961131        1.4209802871
  O         5.6519170211       -1.3867877974        7.1117233354
  O         5.4347538669       -1.8460350790       12.8041483663
  O         8.3253720412       -1.8280789178        1.4197699871
  O         6.8834549244        0.6646155917        7.1093910370
 Ca         0.0478740402        4.8994093779        0.0003097441
 Ca         2.9327647443        4.9024483708        5.6881640309
 Ca         1.4889141486        7.4077460056       11.3893270466
 Ca         0.0449836817        4.8997987570        8.5254853648
 Ca         2.9381198128        4.9127796910       14.2375597401
 Ca         1.4878832933        7.4077564950        2.8615409718
  C        -0.0894813938        4.8762714400        4.2645546741
  C         2.8135822918        4.8675270687        9.9532871237
  C         1.3704358245        7.3663447826       15.6392142569
  C        -0.0089602918        4.9827629898       12.7955123244
  C         3.0205357991        4.9868938453        1.4237857810
  C         1.5790348220        7.4877931009        7.1070996649
  O         1.1327184719        4.3044575016        4.2655240512
  O         4.0121096516        4.3038216500        9.9532928074
  O         2.5777157221        6.8050731096       15.6602117161
  O         0.1007076363        6.3789323419        4.2658041649
  O         2.9922014728        6.3770455154        9.9511459402
  O         1.5475081250        8.8713823741       15.6394455543
  O         3.2150877168        6.8378008502        4.2572541994
  O         1.7658012560        4.3157081402        9.9539758300
  O         0.3252860768        6.8120612357       15.6380902267
  O         3.2065633197        3.1244655328       12.7959998921
  O         1.6247071887        5.5886690327        1.4191625732
  O         0.1842034672        8.0865562101        7.1100138266
  O        -0.0041259746        8.6884285012       12.8151723786
  O         2.9091528257        3.6684720135        1.4221511871
  O         1.4592160293        6.1594166583        7.1303316796
  O         1.1180611919        5.6288122733       12.7881601580
  O         4.0175903034        5.6281135618        1.4212637214
  O         2.5799777529        8.1242952818        7.1111272766
 Ca         4.3218913171        2.4953940987        0.0000695442
 Ca         7.2030985651        2.4986936292        5.6844853948
 Ca         5.7617322129        4.9914888134       11.3748932800
 Ca         4.3217749847        2.4955921102        8.5309450839
 Ca         7.2031339232        2.4940318260       14.2170871850
 Ca         5.7657592309        4.9890623237        2.8465447732
  C         4.3214327855        2.4952197216        4.2649928272
  C         7.2046868128        2.4950726591        9.9528081239
  C         5.7633618850        4.9922304690       15.6399897333
  C         4.3291647532        2.4997047589       12.7959262781
  C         7.2048991011        2.4964396713        1.4220145569
  C         5.7646174939        4.9917877785        7.1089370955
  O         5.4351384548        1.8554071724        4.2651983544
  O         8.3182308681        1.8552165831        9.9515329559
  O         6.8786997285        4.3460434114       15.6395731861
  O         4.3244628241        3.7790991619        4.2647881798
  O         7.2019883100        3.7839233357        9.9535778337
  O         5.7643186019        6.2757873779       15.6391358371
  O         7.5265849472        4.3455990456        4.2649861052
  O         6.0853557251        1.8507871642        9.9530621844
  O         4.6457144713        4.3453133479       15.6399758883
  O         7.5270084262        0.6428820886       12.7962498687
  O         6.0851283289        3.1395427514        1.4221703826
  O         4.6447356743        5.6348081167        7.1091179835
  O         4.3199008895        6.1974089989       12.7959089035
  O         7.2019270010        1.2053452057        1.4219662299
  O         5.7619623642        3.7007994735        7.1088791850
  O         5.4345041067        3.1376186594       12.7950953274
  O         8.3178183076        3.1376434532        1.4213711629
  O         6.8761572781        5.6346132758        7.1087269867
     120
 i =       11, E =     -2154.2986395211
 Ca        -0.0003127038       -0.0006591533       -0.0003014391
 Ca         2.8801777729       -0.0002724895        5.6855954306
 Ca         1.4382408704        2.4953060334       11.3746300848
 Ca        -0.0006955041        0.0000747982        8.5313091748
 Ca         2.8804331644       -0.0016699995       14.2174126302
 Ca         1.4393940296        2.4944400942        2.8454389479
  C         0.0031795490        0.0016862502        4.2653062276
  C         2.8804351053       -0.0011258352        9.9528194767
  C         1.4389105934        2.4950437361       15.6398535967
  C         0.0046190781        0.0026711006       12.7959804534
  C         2.8821776855       -0.0020476377        1.4222411348
  C         1.4388063070        2.4971251308        7.1086771741
  O         1.1105634810       -0.6408113600        4.2650745635
  O         3.9933050796       -0.6411302712        9.9517331322
  O         2.5562885595        1.8515789806       15.6390238125
  O         0.0000072011        1.2822116975        4.2648522769
  O         2.8821941665        1.2853153183        9.9524261410
  O         1.4413914808        3.7788526380       15.6386623098
  O         3.2051721552        1.8508698666        4.2650121973
  O         1.7644123197       -0.6439713459        9.9519730922
  O         0.3238740036        1.8500601798       15.6408602420
  O         3.2034619993       -1.8514997240       12.7965099942
  O         1.7633637487        0.6449164861        1.4210756757
  O         0.3263981439        3.1388133975        7.1095405417
  O        -0.0013452302        3.7007949681       12.7954084207
  O         2.8825890149       -1.2829685749        1.4213459417
  O         1.4398659075        1.2050665905        7.1098706866
  O         1.1097287770        0.6406653029       12.7952100956
  O         3.9932567497        0.6412775171        1.4216042423
  O         2.5520853420        3.1375672154        7.1085650230
 Ca         4.2585779304       -2.4009246445        0.0062492711
 Ca         7.1541102991       -2.4054104943        5.6656959250
 Ca         5.7196791867        0.0992980640       11.3505116501
 Ca         4.2597820715       -2.3982636287        8.5307460696
 Ca         7.1548087731       -2.4042278649       14.1991466976
 Ca         5.7059638698        0.0994377952        2.8422518652
  C         4.1672244490       -2.5178916499        4.2655364977
  C         7.0548922671       -2.4945043235        9.9531518444
  C         5.6112538554        0.0048032392       15.6393022113
  C         4.3082901398       -2.4998402611       12.7964961154
  C         7.2780379725       -2.3668941547        1.4241904594
  C         5.8321014450        0.1321821864        7.1068019189
  O         5.5882461636       -3.1013822477        4.2639634474
  O         8.4707862254       -3.0939851311        9.9536278111
  O         7.0328461348       -0.5958367524       15.6422018456
  O         4.2883449703       -1.1655645158        4.2643796053
  O         7.1776655248       -1.1641492739        9.9282089882
  O         5.7281454829        1.3285951562       15.6396974640
  O         7.5293192160       -0.6320856748        4.2742536126
  O         6.0561071016       -3.1206602485        9.9554158511
  O         4.6139921631       -0.6231053528       15.6386565410
  O         7.5205441157       -4.3475892564       12.7731183248
  O         6.0581101262       -1.8090484007        1.3959417750
  O         4.6289517175        0.6924617842        7.1089206582
  O         4.3069356895        1.2166795611       12.7962047116
  O         7.0879682583       -3.8938228424        1.4206011160
  O         5.6439013165       -1.3977000310        7.1117713103
  O         5.4344479634       -1.8450886599       12.8060832153
  O         8.3264002302       -1.8226569056        1.4192836219
  O         6.8841525569        0.6702541042        7.1095792019
 Ca         0.0534479281        4.8883263384        0.0003862918
 Ca         2.9390962996        4.8917319312        5.6885750515
 Ca         1.4950548225        7.3986994959       11.3929325382
 Ca         0.0500225238        4.8888199476        8.5245841320
 Ca         2.9457820881        4.9038291262       14.2415337447
 Ca         1.4940126889        7.3984734505        2.8651048843
  C        -0.0965553042        4.8684007526        4.2644484986
  C         2.8102349330        4.8575971167        9.9531292629
  C         1.3667631612        7.3569349802       15.6390753305
  C        -0.0106316194        4.9814218412       12.7954282288
  C         3.0305868509        4.9842246991        1.4242447715
  C         1.5892967490        7.4862705090        7.1069536833
  O         1.1356524410        4.2967900272        4.2656401950
  O         4.0147836947        4.2962110789        9.9533683564
  O         2.5817611556        6.7985688581       15.6647428895
  O         0.1073108835        6.3899178697        4.2660878681
  O         3.0005562609        6.3882804569        9.9510744273
  O         1.5551474088        8.8824859749       15.6394145401
  O         3.2168732661        6.8371891825        4.2555303814
  O         1.7662015979        4.3085196667        9.9542622830
  O         0.3257457171        6.8047068969       15.6378191160
  O         3.2065941725        3.1218743136       12.7960244474
  O         1.6111716307        5.5871018196        1.4190688046
  O         0.1709201986        8.0857214225        7.1103482516
  O        -0.0048182710        8.6871867160       12.8188764672
  O         2.9143698460        3.6626456254        1.4222134238
  O         1.4624071439        6.1521077239        7.1351708361
  O         1.1188403670        5.6280336605       12.7861412232
  O         4.0228823638        5.6262524718        1.4210555598
  O         2.5851416793        8.1223032728        7.1115832914
 Ca         4.3221042922        2.4954360644        0.0000386788
 Ca         7.2033143893        2.4993990679        5.6840303356
 Ca         5.7616098583        4.9918303690       11.3750796538
 Ca         4.3219366589        2.4957547725        8.5309755915
 Ca         7.2033578122        2.4937466391       14.2169192384
 Ca         5.7664837109        4.9888945899        2.8470033063
  C         4.3214561693        2.4952291868        4.2649899749
  C         7.2051579351        2.4951018165        9.9527590494
  C         5.7635854137        4.9926195126       15.6399855961
  C         4.3306454012        2.5005477718       12.7959302769
  C         7.2053634580        2.4966304838        1.4220029399
  C         5.7649979893        4.9920885188        7.1089317307
  O         5.4350758897        1.8551218416        4.2651801478
  O         8.3179426047        1.8558212049        9.9510695664
  O         6.8792567757        4.3457943188       15.6395082156
  O         4.3232191711        3.7793841780        4.2647798892
  O         7.2019586772        3.7845430377        9.9536814361
  O         5.7702863758        6.2766510925       15.6389072167
  O         7.5260697710        4.3452959156        4.2649869730
  O         6.0848905063        1.8506594739        9.9530304127
  O         4.6453709358        4.3449579762       15.6400160676
  O         7.5266339365        0.6428954210       12.7962784782
  O         6.0846248857        3.1397953709        1.4222246021
  O         4.6441862141        5.6351071012        7.1091208212
  O         4.3197256474        6.1970856335       12.7958887254
  O         7.2018949298        1.2047322412        1.4219805379
  O         5.7619279099        3.7002305072        7.1088440102
  O         5.4345641612        3.1375114408       12.7951284566
  O         8.3177363105        3.1378333132        1.4214166659
  O         6.8763557733        5.6343665593        7.1087606487
     120
 i =       12, E =     -2155.2620364188
 Ca        -0.0004481777       -0.0008208027       -0.0003749080
 Ca         2.8800246757       -0.0003257960        5.6853782641
 Ca         1.4379512732        2.4954140055       11.3747167950
 Ca        -0.0009059486        0.0000260519        8.5313768567
 Ca         2.8803865363       -0.0019831657       14.2173401902
 Ca         1.4392693345        2.4943495284        2.8456825239
  C         0.0036668614        0.0019616685        4.2653559058
  C         2.8802321694       -0.0012434491        9.9527954072
  C         1.4387570114        2.4949033226       15.6398293039
  C         0.0053286049        0.0030796906       12.7959793470
  C         2.8822472779       -0.0023051336        1.4222934870
  C         1.4386283611        2.4973293073        7.1086102525
  O         1.1104271400       -0.6420054806        4.2649833925
  O         3.9938301405       -0.6401423431        9.9513308322
  O         2.5565398023        1.8514278319       15.6389178220
  O        -0.0000371125        1.2821955494        4.2648789145
  O         2.8825788151        1.2839718308        9.9521030504
  O         1.4422723120        3.7788562617       15.6384660083
  O         3.2048808408        1.8506851431        4.2650148340
  O         1.7639055240       -0.6441670568        9.9518086300
  O         0.3234693768        1.8497206094       15.6410488881
  O         3.2027280766       -1.8514235452       12.7966058746
  O         1.7627258196        0.6452054460        1.4209135586
  O         0.3265264103        3.1388503995        7.1095548409
  O        -0.0016447969        3.7001056271       12.7953209351
  O         2.8828110601       -1.2813360766        1.4215007184
  O         1.4397850827        1.2043631723        7.1100348592
  O         1.1094892221        0.6405502772       12.7950194823
  O         3.9933246209        0.6409413960        1.4215041010
  O         2.5516869678        3.1381009556        7.1085064343
 Ca         4.2517497631       -2.3912320941        0.0071507891
 Ca         7.1492436228       -2.3957209390        5.6617970803
 Ca         5.7159050498        0.1104622958       11.3462127855
 Ca         4.2530465651       -2.3881826906        8.5307012387
 Ca         7.1501182466       -2.3943442166       14.1953170954
 Ca         5.6999282269        0.1101973397        2.8417297714
  C         4.1569428944       -2.5202737517        4.2656116191
  C         7.0469171657       -2.4927047461        9.9529554848
  C         5.6023076815        0.0075747486       15.6392766271
  C         4.3062078896       -2.5007171180       12.7965960865
  C         7.2815692862       -2.3581895532        1.4240309079
  C         5.8346377214        0.1418164235        7.1064269407
  O         5.6009439232       -3.1009118050        4.2637062622
  O         8.4839488546       -3.0931340258        9.9536654492
  O         7.0463970980       -0.5945492008       15.6423659983
  O         4.2824371861       -1.1590995208        4.2642771204
  O         7.1737263026       -1.1569770805        9.9232994658
  O         5.7225499741        1.3350429039       15.6395658093
  O         7.5295942496       -0.6300765745        4.2761792089
  O         6.0496857613       -3.1165935751        9.9557489767
  O         4.6075000934       -0.6185189948       15.6384479394
  O         7.5191244838       -4.3476992511       12.7691110219
  O         6.0529965876       -1.8019591490        1.3908606187
  O         4.6265935696        0.7002827881        7.1088796647
  O         4.3046429764        1.2180449136       12.7961359794
  O         7.0807030864       -3.9049087834        1.4202294448
  O         5.6361015683       -1.4085417104        7.1117703887
  O         5.4339917629       -1.8440122600       12.8081046637
  O         8.3275519542       -1.8167779575        1.4187257391
  O         6.8849420832        0.6763596687        7.1097512562
 Ca         0.0587882127        4.8774651186        0.0004292838
 Ca         2.9454041462        4.8810599660        5.6890935649
 Ca         1.5012856556        7.3897145852       11.3967794903
 Ca         0.0549832096        4.8779326039        8.5236365809
 Ca         2.9535491249        4.8949900728       14.2458427381
 Ca         1.5000941480        7.3893237398        2.8689643954
  C        -0.1036999672        4.8607256650        4.2643500548
  C         2.8081947194        4.8486169191        9.9532639362
  C         1.3643366009        7.3491252910       15.6391460997
  C        -0.0124436826        4.9800581333       12.7953344363
  C         3.0401211172        4.9815966296        1.4246327363
  C         1.5987382877        7.4849268636        7.1069764302
  O         1.1383700080        4.2884446595        4.2657285467
  O         4.0175007929        4.2881482480        9.9534437885
  O         2.5860581921        6.7915695064       15.6695737567
  O         0.1139832133        6.4007537499        4.2663822788
  O         3.0085473434        6.3993793763        9.9510269620
  O         1.5624747423        8.8934692680       15.6394264661
  O         3.2187851479        6.8365269561        4.2535660253
  O         1.7667475472        4.3007246794        9.9545118998
  O         0.3261628853        6.7969052091       15.6375180899
  O         3.2066255784        3.1191971190       12.7960828325
  O         1.5977553357        5.5857437599        1.4190086806
  O         0.1577447210        8.0850326017        7.1106796869
  O        -0.0056218137        8.6860124540       12.8228522668
  O         2.9200170867        3.6566928959        1.4223007014
  O         1.4659304735        6.1441635087        7.1402882917
  O         1.1196241171        5.6271030808       12.7840393329
  O         4.0284829120        5.6241697305        1.4208731594
  O         2.5907941101        8.1201864520        7.1120913934
 Ca         4.3223391900        2.4954848716       -0.0000025341
 Ca         7.2035505521        2.5001244468        5.6835815690
 Ca         5.7614756578        4.9922024413       11.3752608314
 Ca         4.3221086392        2.4959318097        8.5310112652
 Ca         7.2036071221        2.4934439491       14.2167462688
 Ca         5.7672454420        4.9887180833        2.8474732267
  C         4.3214724033        2.4952482899        4.2649885860
  C         7.2056334443        2.4951546199        9.9527037296
  C         5.7639045094        4.9930516732       15.6399761372
  C         4.3323010645        2.5015030409       12.7959435053
  C         7.2058256552        2.4968190791        1.4219924475
  C         5.7653650355        4.9923821840        7.1089302903
  O         5.4352926166        1.8566613165        4.2652524526
  O         8.3183772951        1.8543068568        9.9524326201
  O         6.8798248689        4.3454610807       15.6394424913
  O         4.3280326457        3.7788178397        4.2647399487
  O         7.2019133467        3.7852050964        9.9538001132
  O         5.7620381441        6.2784054113       15.6401998039
  O         7.5255401543        4.3450012417        4.2649847330
  O         6.0843903682        1.8505368849        9.9529951913
  O         4.6450317087        4.3446303905       15.6400734012
  O         7.5262348870        0.6429064380       12.7963081101
  O         6.0841011617        3.1400549436        1.4222868179
  O         4.6436254012        5.6354056671        7.1091118501
  O         4.3195336267        6.1967417452       12.7958782073
  O         7.2018577128        1.2040974050        1.4220065257
  O         5.7618900627        3.6996452264        7.1087953042
  O         5.4342078734        3.1379386258       12.7949327534
  O         8.3182242988        3.1370589579        1.4211935037
  O         6.8756741445        5.6355763582        7.1086351834
     120
 i =       13, E =     -2156.1325595540
 Ca        -0.0006043852       -0.0010055482       -0.0004492167
 Ca         2.8798820694       -0.0003853257        5.6851711543
 Ca         1.4376488044        2.4955277420       11.3747929562
 Ca        -0.0011426196       -0.0000252460        8.5314403796
 Ca         2.8803448363       -0.0023072021       14.2172796524
 Ca         1.4391459232        2.4942567351        2.8459103417
  C         0.0042066455        0.0022383347        4.2654249424
  C         2.8800220671       -0.0013799472        9.9527703175
  C         1.4386176589        2.4947480310       15.6398022072
  C         0.0060650583        0.0035045241       12.7959822629
  C         2.8823146278       -0.0024649380        1.4223487973
  C         1.4384629229        2.4975216318        7.1085431782
  O         1.1108838288       -0.6379598297        4.2651989428
  O         3.9915623759       -0.6438990064        9.9525201854
  O         2.5568114064        1.8512427819       15.6388083470
  O         0.0000736547        1.2818494179        4.2647892826
  O         2.8829287743        1.2815570352        9.9517077578
  O         1.4390265747        3.7786222638       15.6389428883
  O         3.2045862180        1.8505234947        4.2650174652
  O         1.7633966110       -0.6443787481        9.9516393108
  O         0.3230621425        1.8493884869       15.6412471921
  O         3.2019655555       -1.8513530161       12.7967074919
  O         1.7620847475        0.6455001743        1.4207462297
  O         0.3266999658        3.1388644491        7.1095476347
  O        -0.0019635776        3.6993950319       12.7952318892
  O         2.8823136186       -1.2839129078        1.4210855006
  O         1.4397043247        1.2036729054        7.1102045969
  O         1.1094826818        0.6405113404       12.7953127127
  O         3.9927501793        0.6419725494        1.4218007038
  O         2.5528233572        3.1359548990        7.1086277131
 Ca         4.2451163843       -2.3819216288        0.0081217724
 Ca         7.1445803028       -2.3863818292        5.6579266051
 Ca         5.7123831895        0.1212757457       11.3418021453
 Ca         4.2465532828       -2.3785485607        8.5306947691
 Ca         7.1456794843       -2.3847541596       14.1914037662
 Ca         5.6941400936        0.1205662682        2.8411878586
  C         4.1474450582       -2.5224492135        4.2656856139
  C         7.0378882402       -2.4907958879        9.9528850549
  C         5.5928647601        0.0103579146       15.6392078095
  C         4.3041170244       -2.5016290407       12.7966939440
  C         7.2842129684       -2.3497242391        1.4242594898
  C         5.8365160289        0.1511127987        7.1059756958
  O         5.6129457888       -3.1008706711        4.2634116323
  O         8.4968589631       -3.0921877662        9.9536696209
  O         7.0598588863       -0.5931751040       15.6425539601
  O         4.2768249141       -1.1524152784        4.2642906179
  O         7.1696384273       -1.1496445883        9.9184163253
  O         5.7169077945        1.3413628512       15.6394171162
  O         7.5299415160       -0.6280476955        4.2781921692
  O         6.0432220394       -3.1123225915        9.9561130173
  O         4.6008884234       -0.6138099966       15.6382460029
  O         7.5177237991       -4.3478490051       12.7650489173
  O         6.0478994946       -1.7946827370        1.3857982075
  O         4.6238502006        0.7088126282        7.1087009187
  O         4.3023582338        1.2193550741       12.7960499249
  O         7.0739166412       -3.9157551765        1.4198784790
  O         5.6287269338       -1.4193628717        7.1117401161
  O         5.4334520723       -1.8428746858       12.8101199530
  O         8.3286323546       -1.8106618593        1.4181759053
  O         6.8857876302        0.6825674480        7.1099179007
 Ca         0.0638764290        4.8670102096        0.0004197818
 Ca         2.9514759622        4.8708335034        5.6896118428
 Ca         1.5073846075        7.3810785691       11.4007119420
 Ca         0.0597153103        4.8674672946        8.5226511619
 Ca         2.9611559152        4.8865437969       14.2502676674
 Ca         1.5059757137        7.3804805107        2.8728262347
  C        -0.1102547118        4.8536144314        4.2642614437
  C         2.8058833031        4.8390576923        9.9534159757
  C         1.3614082664        7.3402571786       15.6393311624
  C        -0.0142907632        4.9787037904       12.7952361747
  C         3.0490924577        4.9785783013        1.4251159778
  C         1.6074554094        7.4830305249        7.1068715504
  O         1.1416147446        4.2803376420        4.2656027352
  O         4.0200805985        4.2800415194        9.9535598314
  O         2.5903821190        6.7843825476       15.6743624974
  O         0.1198721482        6.4112531062        4.2667006194
  O         3.0164807383        6.4103434706        9.9509735631
  O         1.5696516774        8.9041822331       15.6394692386
  O         3.2207453567        6.8358993321        4.2515066295
  O         1.7674009380        4.2928399172        9.9547088095
  O         0.3267794815        6.7890479910       15.6371808821
  O         3.2065964963        3.1165745385       12.7961681819
  O         1.5846507807        5.5847177859        1.4190340633
  O         0.1449074177        8.0845961554        7.1109943646
  O        -0.0064405824        8.6848443032       12.8268724990
  O         2.9260915422        3.6500551825        1.4222484630
  O         1.4696111497        6.1361028861        7.1453638719
  O         1.1203720426        5.6260760374       12.7819795487
  O         4.0342217296        5.6219110375        1.4206873080
  O         2.5966176307        8.1180574197        7.1126167191
 Ca         4.3225738273        2.4955422937       -0.0000383206
 Ca         7.2037932647        2.5008609625        5.6831234094
 Ca         5.7613295971        4.9925911929       11.3754339553
 Ca         4.3222808513        2.4961110850        8.5310443636
 Ca         7.2038655459        2.4931255168       14.2165691986
 Ca         5.7680231780        4.9885391199        2.8479477674
  C         4.3215163496        2.4952648602        4.2649860406
  C         7.2061386133        2.4951770308        9.9526595636
  C         5.7641225259        4.9935129508       15.6399817645
  C         4.3340209767        2.5024979287       12.7959555175
  C         7.2062639781        2.4969791099        1.4219802616
  C         5.7656946060        4.9926784499        7.1089269993
  O         5.4334315656        1.8516827311        4.2650279831
  O         8.3187502578        1.8585924610        9.9486393032
  O         6.8803800389        4.3451971787       15.6393767628
  O         4.3183453396        3.7805871660        4.2646015973
  O         7.2018809186        3.7858578545        9.9539167472
  O         5.7645814465        6.2793994132       15.6406551084
  O         7.5250113512        4.3447174771        4.2649806734
  O         6.0839126228        1.8504406480        9.9529505775
  O         4.6447075875        4.3442292088       15.6401294587
  O         7.5258274442        0.6429178048       12.7963452775
  O         6.0835948028        3.1403119090        1.4223489901
  O         4.6430655129        5.6356917928        7.1091013404
  O         4.3193371797        6.1963909043       12.7958661369
  O         7.2018162737        1.2034760037        1.4220342295
  O         5.7618617759        3.6990747880        7.1087470155
  O         5.4354601773        3.1361094275       12.7954820252
  O         8.3164415396        3.1402066496        1.4218764010
  O         6.8784232795        5.6311505401        7.1090223236
     120
 i =       14, E =     -2156.9401690904
 Ca        -0.0007651023       -0.0011997983       -0.0005207990
 Ca         2.8797456246       -0.0004254304        5.6849783978
 Ca         1.4373425434        2.4956430294       11.3748597969
 Ca        -0.0013869610       -0.0000741993        8.5314991559
 Ca         2.8802978344       -0.0026361637       14.2172174047
 Ca         1.4390337602        2.4941565878        2.8461429296
  C         0.0047285146        0.0025511431        4.2654924010
  C         2.8797946870       -0.0015750599        9.9527540651
  C         1.4384584386        2.4945791183       15.6397771146
  C         0.0068289740        0.0039450589       12.7959832513
  C         2.8823738378       -0.0027146982        1.4224003960
  C         1.4383148216        2.4976922156        7.1084779267
  O         1.1094795799       -0.6449395586        4.2649551079
  O         3.9951068702       -0.6404151911        9.9514959425
  O         2.5570819920        1.8510739041       15.6386941392
  O        -0.0002577575        1.2821285468        4.2649330689
  O         2.8825348777        1.2836904461        9.9522405320
  O         1.4452915058        3.7794416957       15.6383473387
  O         3.2043016717        1.8503315740        4.2650193378
  O         1.7628782604       -0.6445832836        9.9514620640
  O         0.3226634971        1.8490428148       15.6414467475
  O         3.2012064305       -1.8512887720       12.7968139162
  O         1.7614619591        0.6457683918        1.4205761854
  O         0.3269517484        3.1388656696        7.1095207701
  O        -0.0022855698        3.6986872797       12.7951392454
  O         2.8831757051       -1.2815197016        1.4216145368
  O         1.4396123324        1.2029879513        7.1103763032
  O         1.1092258734        0.6404162591       12.7949068560
  O         3.9942094207        0.6390602421        1.4211375176
  O         2.5500460547        3.1410195166        7.1084115306
 Ca         4.2385143828       -2.3727017422        0.0091323283
 Ca         7.1399587971       -2.3771264494        5.6541252320
 Ca         5.7089039531        0.1319807260       11.3373919819
 Ca         4.2401086323       -2.3690558202        8.5307153366
 Ca         7.1413205607       -2.3752226049       14.1875201023
 Ca         5.6884520952        0.1307617507        2.8406397758
  C         4.1378159572       -2.5246088984        4.2657507224
  C         7.0293545492       -2.4888192922        9.9527722384
  C         5.5837627007        0.0131263760       15.6390653312
  C         4.3020335176       -2.5025489006       12.7967916232
  C         7.2871537118       -2.3410631414        1.4244427687
  C         5.8385511038        0.1604717142        7.1055240576
  O         5.6250122411       -3.1006931059        4.2631022017
  O         8.5096778570       -3.0915284502        9.9536437347
  O         7.0731995630       -0.5921020297       15.6426278120
  O         4.2705769227       -1.1456850953        4.2640748330
  O         7.1655358221       -1.1423315017        9.9136874622
  O         5.7107178594        1.3480592891       15.6392976039
  O         7.5303193267       -0.6260359704        4.2802006644
  O         6.0366712021       -3.1080275797        9.9564885617
  O         4.5942228345       -0.6091045790       15.6381166568
  O         7.5163446345       -4.3480046384       12.7610111606
  O         6.0428593223       -1.7873759466        1.3808613628
  O         4.6209724814        0.7159075125        7.1087046938
  O         4.3000727876        1.2206051985       12.7959593196
  O         7.0667597593       -3.9265546198        1.4195548790
  O         5.6208560156       -1.4300575210        7.1116395143
  O         5.4328964085       -1.8417265715       12.8121083153
  O         8.3295936010       -1.8045228522        1.4176229793
  O         6.8865762010        0.6887590977        7.1100831676
 Ca         0.0688821285        4.8566775896        0.0003871852
 Ca         2.9574290664        4.8607724103        5.6901617442
 Ca         1.5134670780        7.3725252348       11.4046223239
 Ca         0.0643823374        4.8571147507        8.5216376750
 Ca         2.9686949310        4.8781916002       14.2546810334
 Ca         1.5117914670        7.3717139493        2.8766181051
  C        -0.1168315998        4.8463928366        4.2641812742
  C         2.8037520078        4.8298449337        9.9535355224
  C         1.3588277775        7.3318302187       15.6394456346
  C        -0.0161432709        4.9773643455       12.7951400465
  C         3.0582085567        4.9756214803        1.4255927250
  C         1.6164972687        7.4812807774        7.1067708843
  O         1.1444597297        4.2713386716        4.2658321814
  O         4.0227818344        4.2712856876        9.9538137115
  O         2.5946838690        6.7771792971       15.6790410655
  O         0.1258975511        6.4217548061        4.2670259570
  O         3.0241669808        6.4213608640        9.9509358418
  O         1.5765597815        8.9149402587       15.6395416287
  O         3.2227058906        6.8353124309        4.2494476451
  O         1.7680398789        4.2848992441        9.9548768328
  O         0.3273869422        6.7811243724       15.6367873739
  O         3.2065340957        3.1140030578       12.7962665391
  O         1.5714466995        5.5832199431        1.4191080174
  O         0.1319400367        8.0837793026        7.1112532376
  O        -0.0072480105        8.6836943229       12.8308639149
  O         2.9310914670        3.6440493171        1.4222527497
  O         1.4733605080        6.1280811602        7.1503113033
  O         1.1211090781        5.6250278913       12.7799803341
  O         4.0399465854        5.6195648556        1.4204814499
  O         2.6024051493        8.1158600336        7.1131594365
 Ca         4.3228143935        2.4956038254       -0.0000706371
 Ca         7.2040375702        2.5015919172        5.6826772628
 Ca         5.7611868406        4.9929784753       11.3755965575
 Ca         4.3224592308        2.4962915568        8.5310748261
 Ca         7.2041273461        2.4928047801       14.2164023583
 Ca         5.7687911969        4.9883518769        2.8484181461
  C         4.3214789817        2.4952848370        4.2649833768
  C         7.2065887975        2.4952652337        9.9525866259
  C         5.7643895288        4.9939403508       15.6399851207
  C         4.3357587023        2.5034816495       12.7959673412
  C         7.2066772366        2.4971590919        1.4219695916
  C         5.7660411918        4.9929324752        7.1089315181
  O         5.4361189447        1.8532292462        4.2653141739
  O         8.3184988995        1.8538699057        9.9508531742
  O         6.8809365565        4.3449125707       15.6393040289
  O         4.3188518579        3.7820850274        4.2643389589
  O         7.2018257072        3.7865179701        9.9540487100
  O         5.7666425085        6.2789841663       15.6400735525
  O         7.5244593642        4.3444355891        4.2649743068
  O         6.0834345854        1.8503404976        9.9529119975
  O         4.6443911067        4.3438599417       15.6401897585
  O         7.5254273991        0.6429255838       12.7963779685
  O         6.0830821191        3.1405543096        1.4224176328
  O         4.6425579544        5.6359875852        7.1090917324
  O         4.3191390648        6.1960379785       12.7958614420
  O         7.2017977930        1.2028844164        1.4220562455
  O         5.7618072104        3.6984983913        7.1086893263
  O         5.4321585775        3.1413161241       12.7943342458
  O         8.3203505314        3.1345792290        1.4206375794
  O         6.8772922108        5.6350676127        7.1094471972
     120
 i =       15, E =     -2157.6913314512
 Ca        -0.0009577241       -0.0014223582       -0.0005862749
 Ca         2.8795959753       -0.0004740786        5.6847905352
 Ca         1.4370080207        2.4957764036       11.3749194315
 Ca        -0.0016860060       -0.0001339072        8.5315594279
 Ca         2.8802382640       -0.0029954405       14.2171439706
 Ca         1.4389129173        2.4940580205        2.8463741818
  C         0.0053744228        0.0028590422        4.2655509850
  C         2.8795915490       -0.0016457567        9.9527367204
  C         1.4383373298        2.4944049342       15.6397429736
  C         0.0076703789        0.0044311494       12.7959888410
  C         2.8824379038       -0.0029130186        1.4224527039
  C         1.4381480805        2.4978987174        7.1084068376
  O         1.1104612122       -0.6430256776        4.2649178709
  O         3.9911375764       -0.6420040626        9.9514358110
  O         2.5573747345        1.8508469267       15.6385717670
  O         0.0005372748        1.2815039713        4.2647068376
  O         2.8833052171        1.2817834205        9.9514057970
  O         1.4405458611        3.7800987573       15.6387346142
  O         3.2040300401        1.8501354100        4.2650199168
  O         1.7623722148       -0.6447992628        9.9512728655
  O         0.3222536048        1.8487313862       15.6416642639
  O         3.2003742269       -1.8512210723       12.7969281457
  O         1.7608179460        0.6460617831        1.4203950657
  O         0.3273366451        3.1387864857        7.1094525850
  O        -0.0026454171        3.6979186359       12.7950406186
  O         2.8818206793       -1.2817618012        1.4210249454
  O         1.4395426558        1.2022916487        7.1105555252
  O         1.1091499550        0.6403288016       12.7952021985
  O         3.9910642893        0.6454482174        1.4222425887
  O         2.5534882350        3.1369192415        7.1085818678
 Ca         4.2318333608       -2.3635801037        0.0103005657
 Ca         7.1353546753       -2.3678420638        5.6501666382
 Ca         5.7055943531        0.1427482147       11.3326584862
 Ca         4.2336144771       -2.3596670959        8.5307899316
 Ca         7.1370696257       -2.3656318982       14.1833128287
 Ca         5.6828106872        0.1409132048        2.8400493542
  C         4.1286687287       -2.5267476801        4.2658129248
  C         7.0218546335       -2.4865803633        9.9526100751
  C         5.5754882877        0.0162456830       15.6388666627
  C         4.2998349080       -2.5035638638       12.7968980428
  C         7.2895814735       -2.3330392907        1.4244630554
  C         5.8400391048        0.1693181681        7.1050575050
  O         5.6368498015       -3.1006247194        4.2627398141
  O         8.5222461987       -3.0909024035        9.9535696466
  O         7.0863245194       -0.5908645927       15.6427237534
  O         4.2642582579       -1.1383367120        4.2638630089
  O         7.1611252880       -1.1345856240        9.9086978965
  O         5.7044381566        1.3555150104       15.6390907989
  O         7.5308080118       -0.6238864506        4.2823631894
  O         6.0295275519       -3.1033075809        9.9569046522
  O         4.5870491723       -0.6041433635       15.6380881086
  O         7.5149196707       -4.3481847334       12.7567082928
  O         6.0375691086       -1.7795661628        1.3756373405
  O         4.6180939660        0.7253785214        7.1087560957
  O         4.2976818781        1.2219252369       12.7958487515
  O         7.0597374705       -3.9371801156        1.4191821313
  O         5.6130206782       -1.4406638694        7.1115623859
  O         5.4322452332       -1.8404658647       12.8142204568
  O         8.3305330141       -1.7977916768        1.4170111991
  O         6.8873148065        0.6956145292        7.1102577019
 Ca         0.0737645861        4.8463675117        0.0002753277
 Ca         2.9633615306        4.8507750497        5.6907687279
 Ca         1.5196485929        7.3640381780       11.4088444644
 Ca         0.0689495110        4.8467726147        8.5204956552
 Ca         2.9763818915        4.8699429423       14.2593945318
 Ca         1.5176320190        7.3629342495        2.8805789674
  C        -0.1231305693        4.8395781404        4.2640963910
  C         2.8023245698        4.8211844523        9.9536900635
  C         1.3569969066        7.3242059668       15.6395534023
  C        -0.0181354459        4.9759681720       12.7950420212
  C         3.0665855557        4.9724316607        1.4260712278
  C         1.6247452986        7.4794160859        7.1067663637
  O         1.1477687542        4.2620895606        4.2661023608
  O         4.0260992140        4.2621602326        9.9540467120
  O         2.5992194598        6.7694492891       15.6840345009
  O         0.1317216763        6.4320876836        4.2673853307
  O         3.0317975434        6.4321588475        9.9508684797
  O         1.5833920665        8.9254388454       15.6396657507
  O         3.2248166352        6.8347386818        4.2472273796
  O         1.7687422907        4.2762651985        9.9550219275
  O         0.3280229120        6.7725538615       15.6362877111
  O         3.2063775307        3.1113138625       12.7963966863
  O         1.5583423592        5.5817214476        1.4191815955
  O         0.1192101233        8.0829934899        7.1115468379
  O        -0.0080862885        8.6824550118       12.8351174496
  O         2.9378079892        3.6368380742        1.4225001184
  O         1.4774179852        6.1195536869        7.1555550597
  O         1.1218793607        5.6238302806       12.7778680104
  O         4.0461904035        5.6168931301        1.4202459781
  O         2.6087024592        8.1132827627        7.1137585009
 Ca         4.3230738938        2.4956651459       -0.0001073456
 Ca         7.2043047289        2.5023644329        5.6822204757
 Ca         5.7610203750        4.9934106696       11.3757543071
 Ca         4.3226451684        2.4964901784        8.5311056496
 Ca         7.2044029169        2.4924548258       14.2162271600
 Ca         5.7696088508        4.9881649450        2.8489204281
  C         4.3215129579        2.4953466692        4.2649819792
  C         7.2070814919        2.4953023864        9.9525278352
  C         5.7647008274        4.9943245335       15.6399824726
  C         4.3375784562        2.5045666959       12.7959670541
  C         7.2071311575        2.4972815108        1.4219453074
  C         5.7663728852        4.9932322071        7.1089421813
  O         5.4363929160        1.8583368775        4.2653001661
  O         8.3190448314        1.8574795152        9.9526198941
  O         6.8815366374        4.3445700356       15.6392242470
  O         4.3224353693        3.7827468037        4.2641152076
  O         7.2017985844        3.7871889576        9.9541822180
  O         5.7646860334        6.2774057733       15.6391987066
  O         7.5238660616        4.3441388933        4.2649654761
  O         6.0829342146        1.8502741276        9.9528573595
  O         4.6440787545        4.3434824346       15.6402709911
  O         7.5249983422        0.6429415243       12.7964167674
  O         6.0825959848        3.1408258932        1.4225010362
  O         4.6420092569        5.6362840150        7.1090751970
  O         4.3189273863        6.1956680958       12.7958633090
  O         7.2017460738        1.2022565529        1.4220860507
  O         5.7617774398        3.6979250693        7.1086199591
  O         5.4340868795        3.1386287269       12.7946920970
  O         8.3195272271        3.1379088153        1.4205247057
  O         6.8743244777        5.6355043993        7.1073008686
     120
 i =       16, E =     -2158.3721078699
 Ca        -0.0011713267       -0.0016677616       -0.0006503737
 Ca         2.8794334464       -0.0005099810        5.6846324230
 Ca         1.4366549839        2.4959127494       11.3749737893
 Ca        -0.0020086282       -0.0002079770        8.5316147377
 Ca         2.8801750711       -0.0033747771       14.2170663049
 Ca         1.4387955536        2.4939435790        2.8465868154
  C         0.0060914357        0.0032070740        4.2656174983
  C         2.8792759782       -0.0017369675        9.9527155089
  C         1.4381855299        2.4942204170       15.6397088050
  C         0.0085680384        0.0049486446       12.7959925050
  C         2.8824642546       -0.0030248800        1.4225077551
  C         1.4380448983        2.4980571019        7.1083374380
  O         1.1108028289       -0.6361779696        4.2652280927
  O         3.9964100588       -0.6383060676        9.9520076406
  O         2.5576774221        1.8506330549       15.6384374583
  O        -0.0014224057        1.2823291021        4.2650548756
  O         2.8818136343        1.2822870277        9.9526637106
  O         1.4425651805        3.7771815390       15.6383360619
  O         3.2037470995        1.8499640843        4.2650203582
  O         1.7618184449       -0.6450199213        9.9510710170
  O         0.3218347208        1.8483907920       15.6418954570
  O         3.1995002492       -1.8511557926       12.7970496499
  O         1.7601256093        0.6463468830        1.4202029925
  O         0.3280738167        3.1386343217        7.1093038798
  O        -0.0030297297        3.6971188905       12.7949360723
  O         2.8849590626       -1.2823945228        1.4218799972
  O         1.4394434226        1.2015698223        7.1107410948
  O         1.1090650059        0.6403126278       12.7950402399
  O         3.9928226977        0.6443464350        1.4222273860
  O         2.5497224469        3.1385901270        7.1084638427
 Ca         4.2251639973       -2.3546805233        0.0115618479
 Ca         7.1308459607       -2.3586885323        5.6461934506
 Ca         5.7024476312        0.1533862963       11.3277585662
 Ca         4.2271965358       -2.3505034087        8.5309132530
 Ca         7.1329749307       -2.3561582557       14.1789135463
 Ca         5.6772673449        0.1509284221        2.8394320127
  C         4.1200017090       -2.5288647352        4.2658667354
  C         7.0145691659       -2.4842382166        9.9524181175
  C         5.5674886859        0.0195399292       15.6386425416
  C         4.2975792370       -2.5046328992       12.7970082666
  C         7.2915330836       -2.3254524290        1.4244564274
  C         5.8410760519        0.1778395417        7.1045497801
  O         5.6483786561       -3.1008461772        4.2623371443
  O         8.5346225393       -3.0899904208        9.9534767409
  O         7.0991150631       -0.5892687041       15.6428296274
  O         4.2584047262       -1.1312306477        4.2637430873
  O         7.1565146608       -1.1266637981        9.9035034677
  O         5.6985166950        1.3627833553       15.6388352079
  O         7.5313528944       -0.6216743905        4.2845921605
  O         6.0222544736       -3.0983557417        9.9573748867
  O         4.5797573281       -0.5990965684       15.6380896561
  O         7.5134483491       -4.3483211807       12.7522986693
  O         6.0321922422       -1.7715587371        1.3702037588
  O         4.6152557851        0.7346036551        7.1086883175
  O         4.2952157608        1.2232079245       12.7957177866
  O         7.0530416367       -3.9474761081        1.4188117525
  O         5.6056693989       -1.4507858703        7.1114529986
  O         5.4315128892       -1.8391424244       12.8163915738
  O         8.3313501087       -1.7906354776        1.4163628527
  O         6.8879151901        0.7028502577        7.1104377910
 Ca         0.0784788646        4.8362546153        0.0001405756
 Ca         2.9692334982        4.8409150053        5.6914054598
 Ca         1.5258265457        7.3557455174       11.4132360062
 Ca         0.0733584608        4.8365565441        8.5192616664
 Ca         2.9840382811        4.8619003830       14.2642719333
 Ca         1.5234057701        7.3543036473        2.8845774710
  C        -0.1291360951        4.8331776781        4.2640195543
  C         2.8011654237        4.8126270594        9.9538797926
  C         1.3553858406        7.3167106579       15.6397000609
  C        -0.0202048176        4.9745442788       12.7949390002
  C         3.0744736804        4.9690326769        1.4265850678
  C         1.6323183853        7.4773707904        7.1067982494
  O         1.1511247418        4.2534757879        4.2662442846
  O         4.0294128897        4.2534150885        9.9542380714
  O         2.6037857718        6.7614695984       15.6892480692
  O         0.1371234611        6.4423205023        4.2677727565
  O         3.0396073553        6.4424680252        9.9508106431
  O         1.5903443056        8.9357156872       15.6398175246
  O         3.2270167396        6.8341855909        4.2449336927
  O         1.7694755421        4.2674103185        9.9551156593
  O         0.3287412908        6.7637865621       15.6357427685
  O         3.2062316141        3.1085526807       12.7965456636
  O         1.5458772787        5.5804296565        1.4193034291
  O         0.1069300484        8.0823650712        7.1118307023
  O        -0.0089406297        8.6812143559       12.8395000931
  O         2.9442799196        3.6297323460        1.4226982473
  O         1.4816453412        6.1108355886        7.1609939959
  O         1.1226754655        5.6225399318       12.7757025999
  O         4.0526725386        5.6138725383        1.4199959620
  O         2.6152914209        8.1104107714        7.1144016558
 Ca         4.3233511822        2.4957488296       -0.0001452465
 Ca         7.2045780903        2.5031630268        5.6817617271
 Ca         5.7608466523        4.9938608743       11.3759119667
 Ca         4.3228508181        2.4966958043        8.5311363842
 Ca         7.2047021455        2.4920824982       14.2160562722
 Ca         5.7704537094        4.9879711655        2.8494254008
  C         4.3215308471        2.4954573948        4.2649802961
  C         7.2075571604        2.4953846258        9.9524872656
  C         5.7649874344        4.9946596928       15.6399830513
  C         4.3394721914        2.5056596555       12.7959681076
  C         7.2075580007        2.4974379241        1.4219171488
  C         5.7666111184        4.9935045238        7.1089312135
  O         5.4324787694        1.8510485020        4.2651259245
  O         8.3165002189        1.8528086594        9.9484532678
  O         6.8821513057        4.3442280246       15.6391402733
  O         4.3237706735        3.7818147934        4.2643161603
  O         7.2017578275        3.7878854204        9.9543140985
  O         5.7681776393        6.2758446664       15.6390218977
  O         7.5232557081        4.3438445322        4.2649573147
  O         6.0824221717        1.8502149011        9.9527872195
  O         4.6437675352        4.3430505831       15.6403617282
  O         7.5245527388        0.6429561286       12.7964516065
  O         6.0820880953        3.1410905976        1.4225901502
  O         4.6414203815        5.6365713558        7.1090604292
  O         4.3187091670        6.1952816205       12.7958681321
  O         7.2017153787        1.2016388226        1.4221204120
  O         5.7617528567        3.6973458987        7.1085509361
  O         5.4365156258        3.1334295246       12.7960692772
  O         8.3150742261        3.1395928378        1.4228871733
  O         6.8801499883        5.6313125504        7.1111811161
     120
 i =       17, E =     -2159.0148217209
 Ca        -0.0014253613       -0.0019540191       -0.0007175898
 Ca         2.8792697849       -0.0005162320        5.6845163513
 Ca         1.4362667309        2.4960621980       11.3750332840
 Ca        -0.0023956632       -0.0002836341        8.5316671621
 Ca         2.8801021550       -0.0037904631       14.2169826329
 Ca         1.4386737943        2.4938002773        2.8467910156
  C         0.0068054830        0.0037383481        4.2656835403
  C         2.8790167380       -0.0018417077        9.9527123384
  C         1.4380359154        2.4938936437       15.6396705671
  C         0.0095576078        0.0055194089       12.7959965189
  C         2.8825360725       -0.0031707926        1.4225668051
  C         1.4378655357        2.4981666450        7.1082611652
  O         1.1096932672       -0.6401775630        4.2651691005
  O         3.9962036305       -0.6417157887        9.9517356941
  O         2.5580108470        1.8503682134       15.6382870664
  O         0.0021471925        1.2811519764        4.2645988833
  O         2.8851649241        1.2825437195        9.9506481513
  O         1.4402836506        3.7802228550       15.6387355790
  O         3.2034039160        1.8498051087        4.2650216197
  O         1.7612816523       -0.6452768770        9.9508456438
  O         0.3213785733        1.8480154424       15.6421563121
  O         3.1985486518       -1.8510951361       12.7971782144
  O         1.7594260138        0.6466194298        1.4199965999
  O         0.3296687599        3.1381789514        7.1089672618
  O        -0.0034583091        3.6962490367       12.7948203348
  O         2.8790990487       -1.2816541071        1.4209327560
  O         1.4393381843        1.2007981236        7.1109406415
  O         1.1089665169        0.6402510185       12.7950163928
  O         3.9956607949        0.6379904533        1.4211603667
  O         2.5542095138        3.1353836333        7.1085407363
 Ca         4.2183619367       -2.3458344383        0.0129728692
 Ca         7.1263729301       -2.3495009276        5.6421303365
 Ca         5.6994593653        0.1641303045       11.3225498547
 Ca         4.2207355388       -2.3414086663        8.5311132567
 Ca         7.1290096626       -2.3465877256       14.1741756140
 Ca         5.6717706772        0.1609269601        2.8387247113
  C         4.1114556448       -2.5310785574        4.2658979101
  C         7.0076133784       -2.4816082979        9.9521673025
  C         5.5598044239        0.0231535248       15.6383928766
  C         4.2951941143       -2.5058024530       12.7971275443
  C         7.2931967769       -2.3178963157        1.4244463163
  C         5.8417612951        0.1864070572        7.1039596715
  O         5.6599762337       -3.1014740347        4.2618871671
  O         8.5468142695       -3.0891730925        9.9533562575
  O         7.1117190613       -0.5878710695       15.6429243774
  O         4.2524447531       -1.1242147395        4.2636330475
  O         7.1515537124       -1.1184071993        9.8979224875
  O         5.6922961537        1.3701200924       15.6385635120
  O         7.5319794392       -0.6193235387        4.2869753980
  O         6.0146266249       -3.0930606615        9.9579213433
  O         4.5721279066       -0.5938803070       15.6380971923
  O         7.5118953715       -4.3484205810       12.7476528173
  O         6.0265647193       -1.7630957832        1.3644134208
  O         4.6123420479        0.7435194813        7.1085799140
  O         4.2925746019        1.2244797303       12.7955513673
  O         7.0465482257       -3.9576742077        1.4184379744
  O         5.5986061900       -1.4607543886        7.1113329646
  O         5.4306567101       -1.8377071764       12.8186900761
  O         8.3320010071       -1.7827374735        1.4156458857
  O         6.8883056816        0.7107321604        7.1106172944
 Ca         0.0831181484        4.8261500500       -0.0000667923
 Ca         2.9751097533        4.8310891001        5.6920892762
 Ca         1.5321602847        7.3475129092       11.4179458957
 Ca         0.0776705443        4.8262406433        8.5178694609
 Ca         2.9918393719        4.8539386057       14.2694594667
 Ca         1.5292499086        7.3456561414        2.8886710744
  C        -0.1351007997        4.8269568479        4.2639566861
  C         2.8004266533        4.8041527454        9.9541016999
  C         1.3542027595        7.3093584214       15.6399141214
  C        -0.0224246577        4.9730598669       12.7948306426
  C         3.0822175655        4.9653107214        1.4271756207
  C         1.6396838872        7.4750972451        7.1068475170
  O         1.1544300513        4.2447594788        4.2663734561
  O         4.0326589132        4.2443386361        9.9544669478
  O         2.6084482283        6.7530472438       15.6948582890
  O         0.1421848194        6.4528792844        4.2682026922
  O         3.0471580853        6.4526959448        9.9507599821
  O         1.5971429160        8.9459094501       15.6399679259
  O         3.2293879596        6.8336362687        4.2424882313
  O         1.7702102190        4.2581182667        9.9551547900
  O         0.3295389385        6.7545941677       15.6351355337
  O         3.2061008325        3.1056544972       12.7967185175
  O         1.5336779305        5.5793333777        1.4194691013
  O         0.0948142649        8.0818557564        7.1121025226
  O        -0.0098188078        8.6799255759       12.8441530526
  O         2.9505460686        3.6227219251        1.4228440188
  O         1.4861673218        6.1016967250        7.1667737427
  O         1.1235054798        5.6210946073       12.7734028468
  O         4.0596389449        5.6103031685        1.4197288709
  O         2.6224211532        8.1070772369        7.1151319324
 Ca         4.3236534523        2.4958493748       -0.0001749822
 Ca         7.2048710036        2.5039996874        5.6812800362
 Ca         5.7606528303        4.9943422880       11.3760814940
 Ca         4.3230744798        2.4969085692        8.5311659829
 Ca         7.2050409351        2.4916682341       14.2158853757
 Ca         5.7713539843        4.9877549316        2.8499324765
  C         4.3215174524        2.4954423290        4.2649740411
  C         7.2080215124        2.4954489449        9.9524015366
  C         5.7653092313        4.9949730836       15.6399907188
  C         4.3414913839        2.5067637099       12.7959757870
  C         7.2078707062        2.4975750132        1.4219076716
  C         5.7669592747        4.9937649382        7.1089595998
  O         5.4339310881        1.8491504285        4.2653903582
  O         8.3189716457        1.8531741034        9.9480363556
  O         6.8827932268        4.3438446088       15.6390445006
  O         4.3236464200        3.7789691420        4.2648631095
  O         7.2017377883        3.7886037788        9.9544714711
  O         5.7629773005        6.2768231979       15.6389455682
  O         7.5225586128        4.3435382331        4.2649471100
  O         6.0818820619        1.8501988689        9.9527104022
  O         4.6434663097        4.3425872479       15.6404677265
  O         7.5240865102        0.6429717671       12.7964844403
  O         6.0815251712        3.1413461526        1.4226883607
  O         4.6408929205        5.6368815313        7.1090316712
  O         4.3184798480        6.1948565088       12.7958795177
  O         7.2016926381        1.2010004985        1.4221541188
  O         5.7616965877        3.6967577136        7.1084594925
  O         5.4352939092        3.1360474627       12.7959441123
  O         8.3195701063        3.1354914280        1.4206933230
  O         6.8819825034        5.6326280622        7.1124354339
     120
 i =       18, E =     -2159.6057721029
 Ca        -0.0017165298       -0.0022831472       -0.0007845342
 Ca         2.8790730523       -0.0004949996        5.6844488354
 Ca         1.4358569506        2.4962160084       11.3750911697
 Ca        -0.0028488574       -0.0003680661        8.5317188921
 Ca         2.8800154557       -0.0042367230       14.2168727156
 Ca         1.4385575701        2.4936171977        2.8469298636
  C         0.0076509810        0.0042558773        4.2657080216
  C         2.8788135386       -0.0019581103        9.9526985495
  C         1.4378697217        2.4936490379       15.6396310373
  C         0.0106016407        0.0061228140       12.7960046625
  C         2.8825431423       -0.0033876443        1.4226147253
  C         1.4377916413        2.4982691955        7.1081847220
  O         1.1104686435       -0.6447340184        4.2647394684
  O         3.9907067615       -0.6432587781        9.9512294051
  O         2.5583481758        1.8501069563       15.6381298249
  O        -0.0040325872        1.2825825535        4.2650796364
  O         2.8789867071        1.2817006241        9.9531591639
  O         1.4435081453        3.7783061301       15.6383129860
  O         3.2030490229        1.8496069490        4.2650105456
  O         1.7607466042       -0.6455095646        9.9506139823
  O         0.3209363961        1.8476610359       15.6424318515
  O         3.1975367296       -1.8510401159       12.7973179792
  O         1.7587545069        0.6469659704        1.4197990067
  O         0.3326072702        3.1369513624        7.1084200826
  O        -0.0039240501        3.6953282004       12.7946943602
  O         2.8818381509       -1.2824870827        1.4207263098
  O         1.4392295881        1.1999964548        7.1111410333
  O         1.1088887829        0.6401890260       12.7951632060
  O         3.9929674870        0.6428176970        1.4215794635
  O         2.5525700649        3.1389334403        7.1086087507
 Ca         4.2115807554       -2.3372014346        0.0145293385
 Ca         7.1220152295       -2.3403690040        5.6382100389
 Ca         5.6966747519        0.1746908749       11.3171923586
 Ca         4.2143994102       -2.3326062637        8.5313742194
 Ca         7.1253166933       -2.3371379740       14.1692391132
 Ca         5.6664811051        0.1706658037        2.8379869509
  C         4.1030962278       -2.5334001826        4.2658674909
  C         7.0013883976       -2.4787577237        9.9518489856
  C         5.5528274670        0.0270022518       15.6381515747
  C         4.2927457291       -2.5070494725       12.7972542003
  C         7.2946388920       -2.3105337536        1.4243606595
  C         5.8421910881        0.1948192980        7.1032935002
  O         5.6715629512       -3.1028349268        4.2613606814
  O         8.5584085333       -3.0886839191        9.9532291773
  O         7.1238306685       -0.5868406167       15.6430230667
  O         4.2464416626       -1.1172302986        4.2635009477
  O         7.1463703397       -1.1101102616        9.8921492370
  O         5.6856557621        1.3775694521       15.6382844056
  O         7.5326991777       -0.6168576542        4.2894551080
  O         6.0069147731       -3.0875952001        9.9585637117
  O         4.5644275464       -0.5887960910       15.6381234924
  O         7.5103250957       -4.3484926234       12.7429000490
  O         6.0208254059       -1.7544463598        1.3584886251
  O         4.6093920178        0.7526802850        7.1084627935
  O         4.2898688285        1.2258132327       12.7953534780
  O         7.0404284599       -3.9675708354        1.4180347388
  O         5.5920634653       -1.4705095905        7.1113041549
  O         5.4297001702       -1.8361937293       12.8210505283
  O         8.3325320060       -1.7743520458        1.4148752258
  O         6.8884748116        0.7191363897        7.1107904568
 Ca         0.0875507484        4.8162867244       -0.0003403857
 Ca         2.9808698365        4.8215842095        5.6928510000
 Ca         1.5385065143        7.3395693236       11.4228397107
 Ca         0.0817922389        4.8160792219        8.5163419528
 Ca         2.9995882872        4.8462548147       14.2747784895
 Ca         1.5350193786        7.3372109404        2.8927427050
  C        -0.1411014774        4.8209101818        4.2639380639
  C         2.8002432226        4.7961234590        9.9543675324
  C         1.3536080878        7.3025912987       15.6402272923
  C        -0.0247369934        4.9715558718       12.7947232531
  C         3.0896944734        4.9614367776        1.4278291388
  C         1.6467562509        7.4727998035        7.1068983492
  O         1.1575471757        4.2360794456        4.2665537868
  O         4.0358095688        4.2348676760        9.9547535312
  O         2.6130026396        6.7444425872       15.7006787703
  O         0.1467576862        6.4636684342        4.2686718095
  O         3.0540680738        6.4627090883        9.9507000522
  O         1.6034485399        8.9556858825       15.6401189180
  O         3.2318662237        6.8330480375        4.2399514537
  O         1.7709177527        4.2487216120        9.9551377905
  O         0.3302970701        6.7453593134       15.6344730606
  O         3.2058986010        3.1026820489       12.7969164934
  O         1.5219868167        5.5785380444        1.4196082146
  O         0.0831601001        8.0815458861        7.1124168327
  O        -0.0106536246        8.6785464908       12.8489341907
  O         2.9570698452        3.6155977626        1.4230325169
  O         1.4907860938        6.0923189009        7.1726272961
  O         1.1243363343        5.6195217808       12.7710296052
  O         4.0668834183        5.6063225944        1.4194333049
  O         2.6299499050        8.1032649239        7.1159519202
 Ca         4.3239727594        2.4959517443       -0.0001995318
 Ca         7.2051542895        2.5048773659        5.6808006112
 Ca         5.7604419343        4.9948659616       11.3762429292
 Ca         4.3233303379        2.4971201479        8.5311844713
 Ca         7.2053960838        2.4912164100       14.2156925364
 Ca         5.7722983724        4.9875392984        2.8504615602
  C         4.3215813217        2.4952707965        4.2649748267
  C         7.2085528839        2.4954936684        9.9523042146
  C         5.7656140817        4.9953568790       15.6400024167
  C         4.3435455529        2.5079400947       12.7959690703
  C         7.2082716350        2.4976552994        1.4218756843
  C         5.7673686889        4.9940624737        7.1090068468
  O         5.4367580018        1.8513579011        4.2657519824
  O         8.3217389453        1.8562373237        9.9506642415
  O         6.8834296050        4.3434949330       15.6389472727
  O         4.3268700567        3.7783201465        4.2645116279
  O         7.2017275445        3.7893207782        9.9546423723
  O         5.7664223693        6.2783906189       15.6396919205
  O         7.5217680332        4.3431598057        4.2649409166
  O         6.0813681828        1.8502212656        9.9526189363
  O         4.6432081932        4.3420919140       15.6405984914
  O         7.5236024073        0.6430019341       12.7965180786
  O         6.0810200392        3.1416175005        1.4228009367
  O         4.6404089472        5.6371891893        7.1089909772
  O         4.3182415715        6.1944136829       12.7958999887
  O         7.2016352202        1.2003611910        1.4222017284
  O         5.7616494562        3.6962032934        7.1083458011
  O         5.4313518909        3.1435855728       12.7927592336
  O         8.3178341235        3.1415123433        1.4208923845
  O         6.8806372275        5.6354835170        7.1114113545
     120
 i =       19, E =     -2160.1612719373
 Ca        -0.0020521268       -0.0026731021       -0.0008234630
 Ca         2.8788122222       -0.0004886800        5.6842833664
 Ca         1.4353903683        2.4963661739       11.3751909211
 Ca        -0.0033420342       -0.0004718590        8.5317753671
 Ca         2.8798990853       -0.0047190692       14.2167682908
 Ca         1.4384496581        2.4933727252        2.8470042913
  C         0.0085745467        0.0047323697        4.2656033495
  C         2.8783104107       -0.0020506025        9.9527034704
  C         1.4377174499        2.4933167354       15.6395879487
  C         0.0117371695        0.0067785535       12.7960108635
  C         2.8825354759       -0.0035588951        1.4226813609
  C         1.4378304579        2.4982983180        7.1080964697
  O         1.1110584815       -0.6409648789        4.2649742212
  O         3.9946623513       -0.6378858885        9.9515733450
  O         2.5587049626        1.8497944547       15.6379412443
  O        -0.0029628592        1.2823691002        4.2650327856
  O         2.8807593498        1.2830864288        9.9535736271
  O         1.4371980502        3.7779990266       15.6386670216
  O         3.2027325941        1.8494092394        4.2650076250
  O         1.7601287209       -0.6457821771        9.9503446837
  O         0.3204724938        1.8473133600       15.6427289310
  O         3.1964394769       -1.8509937542       12.7974735696
  O         1.7580093540        0.6472879334        1.4195877150
  O         0.3283779346        3.1381681977        7.1094527703
  O        -0.0044413914        3.6943264069       12.7945518966
  O         2.8873203090       -1.2807240602        1.4228734807
  O         1.4391481287        1.1991942030        7.1113813371
  O         1.1088108639        0.6401697903       12.7949707164
  O         3.9926413844        0.6394595199        1.4219191886
  O         2.5493756300        3.1358806236        7.1082236730
 Ca         4.2046732109       -2.3286618468        0.0162452263
 Ca         7.1176050612       -2.3310055940        5.6340435710
 Ca         5.6940571925        0.1852316062       11.3115919901
 Ca         4.2080689265       -2.3239324190        8.5317006634
 Ca         7.1218733927       -2.3276231477       14.1640149203
 Ca         5.6612236203        0.1803064095        2.8372083852
  C         4.0954587963       -2.5356282314        4.2658411333
  C         6.9955184662       -2.4756604928        9.9514432318
  C         5.5462396972        0.0311624403       15.6378378783
  C         4.2901706238       -2.5084118912       12.7973705702
  C         7.2958102082       -2.3033900494        1.4241366502
  C         5.8421647383        0.2030785268        7.1025916804
  O         5.6826978286       -3.1042627718        4.2606944119
  O         8.5697617000       -3.0883916187        9.9530866603
  O         7.1358994868       -0.5861076967       15.6432349803
  O         4.2398459420       -1.1096306680        4.2633016003
  O         7.1407889750       -1.1016670785        9.8860499035
  O         5.6784763443        1.3852845019       15.6379494943
  O         7.5335677738       -0.6142387901        4.2921611876
  O         5.9990913932       -3.0819216726        9.9594186115
  O         4.5566376555       -0.5837351810       15.6382269314
  O         7.5087077866       -4.3485065876       12.7379017151
  O         6.0147679545       -1.7454891052        1.3523211245
  O         4.6063875332        0.7625213700        7.1082187893
  O         4.2870872898        1.2272173687       12.7951156314
  O         7.0346686460       -3.9776558394        1.4176554888
  O         5.5860650477       -1.4806466269        7.1112283896
  O         5.4285831562       -1.8345369120       12.8235173474
  O         8.3330503393       -1.7653981493        1.4140211916
  O         6.8886475942        0.7279809298        7.1110836664
 Ca         0.0918860187        4.8064887338       -0.0006813982
 Ca         2.9866945642        4.8121966023        5.6936305721
 Ca         1.5449954186        7.3318255794       11.4281076675
 Ca         0.0857767126        4.8058615421        8.5146492575
 Ca         3.0074315114        4.8387272473       14.2803727304
 Ca         1.5406751897        7.3289975240        2.8969295760
  C        -0.1470010757        4.8152616444        4.2639881035
  C         2.8004984698        4.7882239525        9.9546788803
  C         1.3534193490        7.2960420520       15.6406178159
  C        -0.0272065697        4.9700060541       12.7946027300
  C         3.0969401875        4.9573454872        1.4285502142
  C         1.6533741338        7.4702549828        7.1070753010
  O         1.1604706235        4.2268271840        4.2667549853
  O         4.0389012105        4.2248263427        9.9551029912
  O         2.6174931296        6.7354182483       15.7067396087
  O         0.1514004461        6.4737140153        4.2693313748
  O         3.0606419217        6.4728922146        9.9506130496
  O         1.6095186580        8.9653234193       15.6402978771
  O         3.2344848920        6.8323290740        4.2373648350
  O         1.7716206175        4.2392113594        9.9550673570
  O         0.3311070590        6.7359504719       15.6336946373
  O         3.2056006066        3.0995238702       12.7971560602
  O         1.5101590175        5.5784135515        1.4197505008
  O         0.0716851754        8.0815998738        7.1128448136
  O        -0.0114641088        8.6771089520       12.8539519960
  O         2.9640469309        3.6081353366        1.4232229081
  O         1.4955463195        6.0825810861        7.1787768001
  O         1.1252097282        5.6177429164       12.7685356111
  O         4.0746124978        5.6019873550        1.4191754217
  O         2.6380204080        8.0991309144        7.1168165391
 Ca         4.3243067409        2.4960790030       -0.0002021080
 Ca         7.2054284845        2.5058791702        5.6802184589
 Ca         5.7602075171        4.9954732794       11.3764120481
 Ca         4.3235921236        2.4973422541        8.5311950446
 Ca         7.2057648747        2.4907259623       14.2154968133
 Ca         5.7732942493        4.9873325610        2.8509922576
  C         4.3217247305        2.4951256870        4.2649747065
  C         7.2091315688        2.4955887921        9.9522328987
  C         5.7659504948        4.9958029021       15.6400277321
  C         4.3456586643        2.5092752768       12.7959424625
  C         7.2086755204        2.4977632079        1.4218341784
  C         5.7676827781        4.9943801527        7.1090264130
  O         5.4380956925        1.8546026036        4.2657669326
  O         8.3194061361        1.8543814201        9.9514305553
  O         6.8840920043        4.3431225908       15.6388250113
  O         4.3187680260        3.7803774584        4.2649966247
  O         7.2017074991        3.7900779505        9.9548138223
  O         5.7678559831        6.2762807608       15.6387788410
  O         7.5210165753        4.3426516728        4.2649591103
  O         6.0808544731        1.8502668090        9.9524805125
  O         4.6429986659        4.3416007212       15.6407514231
  O         7.5230644399        0.6430451314       12.7965278764
  O         6.0805177754        3.1418740539        1.4229210600
  O         4.6399014743        5.6374854040        7.1089567554
  O         4.3179945593        6.1939543720       12.7959135343
  O         7.2016381676        1.1997698751        1.4222387551
  O         5.7616224021        3.6956303052        7.1082290160
  O         5.4320008971        3.1434786120       12.7924396250
  O         8.3192019206        3.1395923773        1.4212318927
  O         6.8789693317        5.6369374115        7.1098905994
     120
 i =       20, E =     -2160.6797690284
 Ca        -0.0024388902       -0.0030927861       -0.0008594094
 Ca         2.8785319763       -0.0004728979        5.6841375750
 Ca         1.4348977783        2.4965034028       11.3753417169
 Ca        -0.0038888024       -0.0005914946        8.5318245519
 Ca         2.8797672416       -0.0052200409       14.2166304900
 Ca         1.4383461363        2.4931199432        2.8470583500
  C         0.0095167192        0.0053003027        4.2655131589
  C         2.8778140888       -0.0020436616        9.9527205138
  C         1.4374926414        2.4929098587       15.6395483613
  C         0.0129173974        0.0074599671       12.7960134934
  C         2.8825027201       -0.0036239035        1.4227823383
  C         1.4375322589        2.4982609914        7.1080098656
  O         1.1075650156       -0.6392952393        4.2655169726
  O         3.9945580835       -0.6432207995        9.9516080590
  O         2.5590597388        1.8495200837       15.6377365943
  O         0.0022230938        1.2814243835        4.2648599743
  O         2.8856490833        1.2834450408        9.9510771887
  O         1.4430131159        3.7786524355       15.6385738821
  O         3.2024411542        1.8491700813        4.2650102807
  O         1.7595353759       -0.6460688320        9.9500497392
  O         0.3199954953        1.8469036456       15.6430490371
  O         3.1952817568       -1.8509692833       12.7976317727
  O         1.7572560821        0.6475439207        1.4193500160
  O         0.3304904468        3.1384605636        7.1086065044
  O        -0.0050079573        3.6932871098       12.7944006113
  O         2.8841635707       -1.2818920279        1.4224410151
  O         1.4390005169        1.1984146415        7.1116375153
  O         1.1087809475        0.6401509995       12.7949652043
  O         3.9935213268        0.6448132320        1.4204008055
  O         2.5525334883        3.1421642147        7.1089954138
 Ca         4.1977814136       -2.3203775693        0.0179855890
 Ca         7.1133082195       -2.3219914801        5.6297514991
 Ca         5.6916419875        0.1955570554       11.3059610005
 Ca         4.2018737957       -2.3155641063        8.5320927332
 Ca         7.1187866438       -2.3182580804       14.1586146661
 Ca         5.6561305746        0.1896725933        2.8363997586
  C         4.0884164667       -2.5378510925        4.2658479008
  C         6.9900395832       -2.4724636420        9.9508484824
  C         5.5400262530        0.0354984172       15.6375073845
  C         4.2875218308       -2.5098055825       12.7974860900
  C         7.2967478530       -2.2965174567        1.4237903102
  C         5.8418620116        0.2111456497        7.1018797832
  O         5.6934120577       -3.1057978758        4.2599674774
  O         8.5812676062       -3.0881281342        9.9529266767
  O         7.1485367272       -0.5852897874       15.6429252610
  O         4.2329624345       -1.1021682682        4.2630616660
  O         7.1349264938       -1.0934956729        9.8797721178
  O         5.6709565823        1.3929387837       15.6375710142
  O         7.5344903129       -0.6115465492        4.2949395312
  O         5.9914497418       -3.0764949177        9.9606177475
  O         4.5491575598       -0.5788197183       15.6383612933
  O         7.5070290375       -4.3483586985       12.7328231462
  O         6.0083033710       -1.7364239740        1.3459675584
  O         4.6034805048        0.7724868266        7.1079247811
  O         4.2842021939        1.2286535701       12.7948543709
  O         7.0287889395       -3.9877899827        1.4175414517
  O         5.5797660062       -1.4905628868        7.1105543302
  O         5.4273206611       -1.8328291965       12.8260557117
  O         8.3334903799       -1.7562503250        1.4131217488
  O         6.8887011707        0.7369483009        7.1114249620
 Ca         0.0960069987        4.7969651514       -0.0010283842
 Ca         2.9923142345        4.8031467080        5.6944512938
 Ca         1.5515455560        7.3244727081       11.4335730719
 Ca         0.0895211144        4.7957915152        8.5129183387
 Ca         3.0151479430        4.8314650523       14.2860269035
 Ca         1.5461457616        7.3210091195        2.9011314127
  C        -0.1526047743        4.8101534420        4.2640240911
  C         2.8010876071        4.7805973297        9.9549585539
  C         1.3534855964        7.2897363874       15.6411598094
  C        -0.0297435118        4.9684051147       12.7944682226
  C         3.1038513204        4.9531069651        1.4292981663
  C         1.6596988894        7.4675793311        7.1074324769
  O         1.1632049427        4.2172829226        4.2669655718
  O         4.0417524856        4.2144958848        9.9555011348
  O         2.6216418643        6.7262559344       15.7129698069
  O         0.1556826290        6.4835518374        4.2700964422
  O         3.0679359924        6.4829662513        9.9509536973
  O         1.6155089291        8.9751151245       15.6404521891
  O         3.2372240749        6.8316568145        4.2347201971
  O         1.7721414133        4.2301498505        9.9551414311
  O         0.3319294466        6.7267924799       15.6326811813
  O         3.2053543058        3.0962303074       12.7974272270
  O         1.4984593300        5.5778139752        1.4202100241
  O         0.0600976987        8.0814882934        7.1130665191
  O        -0.0121984092        8.6756117966       12.8590559072
  O         2.9711737637        3.6006575217        1.4233815797
  O         1.5002207964        6.0725104033        7.1851805878
  O         1.1260688118        5.6158227589       12.7659781020
  O         4.0824818812        5.5974492966        1.4189354244
  O         2.6462050176        8.0949298635        7.1176832029
 Ca         4.3246634412        2.4962180198       -0.0001956091
 Ca         7.2057504160        2.5069132199        5.6796348900
 Ca         5.7599422126        4.9961170828       11.3766107391
 Ca         4.3238856645        2.4975702667        8.5312148849
 Ca         7.2061592470        2.4901920428       14.2152980023
 Ca         5.7742926113        4.9871238422        2.8515259621
  C         4.3217162608        2.4952067972        4.2649802015
  C         7.2095994061        2.4957213092        9.9521667132
  C         5.7663026580        4.9961221643       15.6400554891
  C         4.3478286048        2.5106068496       12.7959229855
  C         7.2090138664        2.4978354432        1.4217962233
  C         5.7678420995        4.9946430930        7.1090203443
  O         5.4336926463        1.8531817333        4.2650181178
  O         8.3158196651        1.8557435997        9.9494119285
  O         6.8847880506        4.3427126000       15.6386969242
  O         4.3188890016        3.7827764990        4.2644133060
  O         7.2016953300        3.7908836192        9.9549807920
  O         5.7631546163        6.2751858175       15.6389769929
  O         7.5202726215        4.3421574171        4.2649693596
  O         6.0803090631        1.8503696197        9.9522951674
  O         4.6428147711        4.3410691184       15.6409432381
  O         7.5225054015        0.6430913483       12.7965207094
  O         6.0800156742        3.1421335669        1.4230553695
  O         4.6393465002        5.6377668700        7.1089205470
  O         4.3177502680        6.1934697231       12.7959340103
  O         7.2016402805        1.1991812795        1.4222848208
  O         5.7616022585        3.6950385598        7.1081075182
  O         5.4337850628        3.1411066578       12.7932385389
  O         8.3169514421        3.1332083870        1.4218747608
  O         6.8790444049        5.6339861570        7.1099106913
     120
 i =       21, E =     -2161.1760074988
 Ca        -0.0028411817       -0.0035197447       -0.0009048458
 Ca         2.8782813000       -0.0004428589        5.6840443030
 Ca         1.4344146544        2.4966339165       11.3755089151
 Ca        -0.0044655879       -0.0007270142        8.5318701765
 Ca         2.8796329422       -0.0057162293       14.2164623588
 Ca         1.4382570428        2.4928840443        2.8471225211
  C         0.0103947665        0.0059418421        4.2655022433
  C         2.8774588462       -0.0021004378        9.9527241719
  C         1.4373247369        2.4925032439       15.6395067826
  C         0.0140812815        0.0081320410       12.7960158218
  C         2.8825283519       -0.0036189259        1.4228650151
  C         1.4374570468        2.4983365928        7.1079177058
  O         1.1098306952       -0.6427268164        4.2649012144
  O         3.9943416218       -0.6410623268        9.9514346068
  O         2.5594009963        1.8492133567       15.6375292177
  O        -0.0021689547        1.2820922510        4.2648309759
  O         2.8821153103        1.2824640452        9.9514017857
  O         1.4413771770        3.7787404929       15.6380782290
  O         3.2021222927        1.8489669722        4.2650166402
  O         1.7589734457       -0.6463149432        9.9497562705
  O         0.3195222225        1.8465429060       15.6433769444
  O         3.1941167446       -1.8509578562       12.7977873415
  O         1.7565282037        0.6477841486        1.4191111609
  O         0.3331631904        3.1357220037        7.1084082323
  O        -0.0055869494        3.6922471836       12.7942506513
  O         2.8776054102       -1.2815121084        1.4193432862
  O         1.4388820579        1.1976928902        7.1118876559
  O         1.1087656722        0.6401308193       12.7950476873
  O         3.9954486382        0.6427282006        1.4206485970
  O         2.5550260136        3.1417358076        7.1090706114
 Ca         4.1909857864       -2.3122376937        0.0196749251
 Ca         7.1091235675       -2.3133413358        5.6255614828
 Ca         5.6892620685        0.2056970549       11.3004510499
 Ca         4.1957462672       -2.3073781238        8.5324706053
 Ca         7.1158774478       -2.3090235431       14.1532494209
 Ca         5.6511623785        0.1988472537        2.8355646275
  C         4.0813632812       -2.5401114318        4.2658611318
  C         6.9849089825       -2.4692765618        9.9501201556
  C         5.5339993726        0.0398045661       15.6372498609
  C         4.2848922457       -2.5111749638       12.7976131322
  C         7.2976422964       -2.2897756654        1.4233436872
  C         5.8416012335        0.2191171223        7.1011915688
  O         5.7040584704       -3.1071543916        4.2592351982
  O         8.5927190022       -3.0875375331        9.9527790240
  O         7.1613239395       -0.5836709095       15.6428904326
  O         4.2260585303       -1.0949627222        4.2628081489
  O         7.1283661240       -1.0842570045        9.8738960113
  O         5.6633989236        1.4004974417       15.6371758838
  O         7.5353801356       -0.6088642820        4.2976361437
  O         5.9836269946       -3.0711774587        9.9621605684
  O         4.5376500457       -0.5702512863       15.6383651130
  O         7.5053839670       -4.3481755412       12.7278011466
  O         6.0017870428       -1.7270544920        1.3395501938
  O         4.6007460619        0.7825242658        7.1076883111
  O         4.2812835208        1.2300987897       12.7945874407
  O         7.0225961278       -3.9976589733        1.4173149064
  O         5.5726655114       -1.5004212413        7.1102456948
  O         5.4260209889       -1.8311261791       12.8285776954
  O         8.3338994366       -1.7473231837        1.4122274036
  O         6.8887090603        0.7456610629        7.1117112773
 Ca         0.1000300343        4.7875820404       -0.0014099785
 Ca         2.9977672763        4.7943178129        5.6952601364
 Ca         1.5580924046        7.3173248893       11.4389619850
 Ca         0.0931969834        4.7858323359        8.5112525373
 Ca         3.0227311790        4.8243479457       14.2915442387
 Ca         1.5515297076        7.3130657018        2.9052717504
  C        -0.1581348468        4.8051470374        4.2640252921
  C         2.8017768986        4.7732065766        9.9551932366
  C         1.3536670068        7.2836776173       15.6418308014
  C        -0.0322524112        4.9668151609       12.7943379389
  C         3.1106266804        4.9488971209        1.4300093618
  C         1.6659677534        7.4649756687        7.1079129938
  O         1.1659400385        4.2076808124        4.2672166772
  O         4.0445138633        4.2041488791        9.9559120999
  O         2.6255743291        6.7164843173       15.7181673082
  O         0.1598490398        6.4934525957        4.2708372910
  O         3.0757009723        6.4932987715        9.9510766087
  O         1.6217385470        8.9847014266       15.6405336110
  O         3.2399848330        6.8310675953        4.2320633736
  O         1.7729717822        4.2200617075        9.9551310077
  O         0.3327990083        6.7172681757       15.6316053185
  O         3.2051533743        3.0929772221       12.7977011456
  O         1.4864598556        5.5765954136        1.4204668606
  O         0.0484764149        8.0809489274        7.1133052644
  O        -0.0128668535        8.6740929970       12.8640945867
  O         2.9784664868        3.5932667293        1.4235859505
  O         1.5050839222        6.0622260293        7.1916395639
  O         1.1269032310        5.6138678651       12.7634494468
  O         4.0900870317        5.5930277444        1.4186653381
  O         2.6541596561        8.0908805749        7.1185620992
 Ca         4.3250197135        2.4963767752       -0.0002033050
 Ca         7.2060760264        2.5079066832        5.6790845857
 Ca         5.7596665518        4.9967514103       11.3768189960
 Ca         4.3241993475        2.4978099564        8.5312203718
 Ca         7.2065642394        2.4896394834       14.2150931784
 Ca         5.7752903654        4.9869106701        2.8520597013
  C         4.3215936320        2.4953904289        4.2649754331
  C         7.2099346222        2.4958838738        9.9520701310
  C         5.7666085232        4.9963904848       15.6400862065
  C         4.3499923844        2.5118544678       12.7959179346
  C         7.2091803394        2.4977747556        1.4217745725
  C         5.7679578244        4.9948346454        7.1090279672
  O         5.4350021551        1.8567654784        4.2652300600
  O         8.3199378175        1.8566707265        9.9520193590
  O         6.8854835805        4.3423306585       15.6385768173
  O         4.3208704849        3.7840138187        4.2638247256
  O         7.2016823087        3.7916949422        9.9551517301
  O         5.7673272995        6.2769189167       15.6393003861
  O         7.5195266779        4.3417072758        4.2649755957
  O         6.0797464895        1.8505117560        9.9521059932
  O         4.6426603948        4.3405031779       15.6411508463
  O         7.5219589025        0.6431400086       12.7965088794
  O         6.0795108282        3.1424065287        1.4231949051
  O         4.6388193444        5.6380562273        7.1088794961
  O         4.3175098080        6.1929795682       12.7959649692
  O         7.2015853305        1.1985401046        1.4223417924
  O         5.7615653926        3.6944505873        7.1079768813
  O         5.4363244815        3.1364669185       12.7952638397
  O         8.3172003672        3.1347782326        1.4210821352
  O         6.8772514562        5.6354394470        7.1094539711
     120
 i =       22, E =     -2161.6329966592
 Ca        -0.0032831061       -0.0040050930       -0.0009573596
 Ca         2.8780428052       -0.0003854119        5.6840469797
 Ca         1.4338851213        2.4967581427       11.3757078983
 Ca        -0.0051164089       -0.0008840762        8.5319241609
 Ca         2.8794629322       -0.0062464124       14.2162356768
 Ca         1.4381839355        2.4926501873        2.8471456277
  C         0.0114998732        0.0065750705        4.2655282305
  C         2.8770581519       -0.0022031417        9.9527297043
  C         1.4371692966        2.4920624405       15.6394557105
  C         0.0152999503        0.0088360739       12.7960190107
  C         2.8824984167       -0.0035998553        1.4229172502
  C         1.4377551705        2.4983505464        7.1078143387
  O         1.1118727151       -0.6393414242        4.2651059013
  O         3.9902207434       -0.6392429614        9.9517043169
  O         2.5597341926        1.8488932657       15.6373093092
  O         0.0012519654        1.2812893607        4.2649358260
  O         2.8835235186        1.2805245399        9.9534190192
  O         1.4422949988        3.7779494149       15.6392521762
  O         3.2017735501        1.8487866253        4.2650176774
  O         1.7584019291       -0.6465962966        9.9494363051
  O         0.3190491676        1.8462102761       15.6437378680
  O         3.1928705066       -1.8509653236       12.7979475489
  O         1.7558275327        0.6480912948        1.4188753471
  O         0.3292464169        3.1401793746        7.1093399819
  O        -0.0062231450        3.6911514724       12.7940957786
  O         2.8773885985       -1.2819667782        1.4186904166
  O         1.4387888804        1.1969603639        7.1121370837
  O         1.1087526746        0.6401313791       12.7950257976
  O         3.9921397245        0.6387549894        1.4228187393
  O         2.5549195829        3.1386882984        7.1087102563
 Ca         4.1842106236       -2.3043599724        0.0214445268
 Ca         7.1051011209       -2.3051142851        5.6214714341
 Ca         5.6871207176        0.2155140193       11.2949145272
 Ca         4.1897035754       -2.2995867006        8.5329280507
 Ca         7.1133999598       -2.3000005174       14.1476341768
 Ca         5.6464741323        0.2076398317        2.8346832954
  C         4.0746597185       -2.5424404521        4.2658551956
  C         6.9807575349       -2.4658375001        9.9491347851
  C         5.5286351643        0.0441930370       15.6370386714
  C         4.2821998535       -2.5126030845       12.7977554731
  C         7.2980542787       -2.2835296642        1.4226946245
  C         5.8409255540        0.2267244006        7.1004756127
  O         5.7143671849       -3.1085966794        4.2584382281
  O         8.6039164070       -3.0865269873        9.9527048108
  O         7.1731968783       -0.5815436168       15.6429340983
  O         4.2190146534       -1.0876687225        4.2624899369
  O         7.1211088646       -1.0747007547        9.8669982013
  O         5.6556036648        1.4082537606       15.6367465097
  O         7.5363354384       -0.6060587548        4.3003825023
  O         5.9745651400       -3.0654145711        9.9636919129
  O         4.5280777707       -0.5648008641       15.6385903170
  O         7.5037518630       -4.3479189407       12.7226662086
  O         5.9956454719       -1.7170130021        1.3330339628
  O         4.5979329861        0.7931164515        7.1074735805
  O         4.2782300146        1.2315668156       12.7942805464
  O         7.0163181553       -4.0068015083        1.4170714785
  O         5.5658043518       -1.5093405075        7.1100878691
  O         5.4245430767       -1.8293113697       12.8311657138
  O         8.3342995899       -1.7381676788        1.4112235857
  O         6.8885821818        0.7545099520        7.1119863836
 Ca         0.1037620739        4.7784551354       -0.0019061021
 Ca         3.0030025227        4.7858778891        5.6961408330
 Ca         1.5647051001        7.3106426647       11.4445059028
 Ca         0.0966529865        4.7760603214        8.5095376240
 Ca         3.0301520235        4.8176027219       14.2970695371
 Ca         1.5567010208        7.3053747784        2.9093843109
  C        -0.1634455500        4.8005306985        4.2640213251
  C         2.8030382517        4.7664139593        9.9553805836
  C         1.3544803534        7.2784132854       15.6427328747
  C        -0.0348450047        4.9651976551       12.7942071938
  C         3.1168455295        4.9444884787        1.4307344137
  C         1.6716214592        7.4622475851        7.1085943546
  O         1.1688200746        4.1978140005        4.2675531523
  O         4.0473619113        4.1934633368        9.9563715409
  O         2.6302567820        6.7055340554       15.7253764587
  O         0.1636823766        6.5031906201        4.2716221576
  O         3.0833024127        6.5027893519        9.9511176628
  O         1.6282002625        8.9939434673       15.6406637580
  O         3.2428992182        6.8305341439        4.2292986190
  O         1.7720891139        4.2102141291        9.9547892065
  O         0.3330457312        6.7066030400       15.6303302556
  O         3.2049754278        3.0896626628       12.7980081226
  O         1.4753552113        5.5751794628        1.4206724613
  O         0.0374007771        8.0800777102        7.1135004044
  O        -0.0134539592        8.6725355126       12.8692529727
  O         2.9862191147        3.5855333486        1.4238610171
  O         1.5106984609        6.0518577557        7.1981424618
  O         1.1277352211        5.6116996187       12.7608588039
  O         4.0976893475        5.5885138861        1.4183414691
  O         2.6623052572        8.0866441008        7.1195735122
 Ca         4.3253916852        2.4965486174       -0.0002101681
 Ca         7.2064200989        2.5089099507        5.6785442148
 Ca         5.7593570565        4.9974232594       11.3770457099
 Ca         4.3245312844        2.4980551939        8.5312170558
 Ca         7.2070141926        2.4890233229       14.2148704766
 Ca         5.7763384340        4.9867050623        2.8526128019
  C         4.3215141355        2.4955673213        4.2649668115
  C         7.2103940162        2.4960095794        9.9519787753
  C         5.7669550744        4.9967548742       15.6401292776
  C         4.3521845137        2.5130473762       12.7959290116
  C         7.2093196453        2.4976875905        1.4217422846
  C         5.7680427373        4.9950047681        7.1090563904
  O         5.4350249981        1.8547084431        4.2653413252
  O         8.3175937603        1.8526674640        9.9509150341
  O         6.8861820058        4.3419442245       15.6384555171
  O         4.3236181184        3.7842455750        4.2634352242
  O         7.2016810263        3.7924796295        9.9553220344
  O         5.7652416787        6.2758811342       15.6380686632
  O         7.5187381709        4.3412686180        4.2649761051
  O         6.0792224473        1.8507273690        9.9518677623
  O         4.6425835751        4.3399369344       15.6414101076
  O         7.5213997530        0.6431932443       12.7964914762
  O         6.0790262301        3.1426727676        1.4233511650
  O         4.6383248710        5.6383416292        7.1088231214
  O         4.3172659340        6.1924495518       12.7960197577
  O         7.2015195369        1.1979262904        1.4224141881
  O         5.7615317303        3.6938815790        7.1078256437
  O         5.4300321075        3.1426064386       12.7944901011
  O         8.3192200162        3.1452217305        1.4209319518
  O         6.8750387297        5.6352419693        7.1071923741
     120
 i =       23, E =     -2162.0639561286
 Ca        -0.0037699388       -0.0045519402       -0.0010062962
 Ca         2.8777841149       -0.0003124906        5.6840500575
 Ca         1.4333071348        2.4968794647       11.3759497177
 Ca        -0.0058375937       -0.0010586238        8.5319905776
 Ca         2.8792621522       -0.0068214288       14.2159752884
 Ca         1.4381161454        2.4923886348        2.8471237468
  C         0.0127828074        0.0071851167        4.2655179439
  C         2.8763584114       -0.0022672057        9.9527693538
  C         1.4370019577        2.4915316514       15.6394064761
  C         0.0166044201        0.0095893000       12.7960221961
  C         2.8822625719       -0.0036885747        1.4229972890
  C         1.4378109324        2.4983369032        7.1077072067
  O         1.1066317370       -0.6425019636        4.2653404953
  O         3.9963953769       -0.6425039135        9.9514949499
  O         2.5600714518        1.8485534385       15.6370630348
  O        -0.0005414157        1.2820582548        4.2647414908
  O         2.8839890554        1.2836504626        9.9485322389
  O         1.4394320352        3.7794222886       15.6367979843
  O         3.2014479327        1.8486359097        4.2650200356
  O         1.7577481544       -0.6469234138        9.9490634013
  O         0.3185526323        1.8458661504       15.6441312453
  O         3.1915159769       -1.8509836120       12.7981205034
  O         1.7550869259        0.6484074529        1.4186095639
  O         0.3274195123        3.1385931706        7.1089102824
  O        -0.0069249825        3.6899608777       12.7939300934
  O         2.8798027250       -1.2829382183        1.4197084936
  O         1.4386302273        1.1962298734        7.1124177570
  O         1.1087729978        0.6401405084       12.7949869210
  O         3.9914155392        0.6445853244        1.4196406321
  O         2.5503446474        3.1362449690        7.1082972756
 Ca         4.1772052575       -2.2963942290        0.0233127058
 Ca         7.1010208899       -2.2968194080        5.6172393179
 Ca         5.6850706291        0.2254228288       11.2891665994
 Ca         4.1834931109       -2.2917541342        8.5335018514
 Ca         7.1112028834       -2.2907701758       14.1418047691
 Ca         5.6417580933        0.2164728539        2.8337469482
  C         4.0682528462       -2.5448320250        4.2658395802
  C         6.9769168808       -2.4621558353        9.9479254259
  C         5.5235727394        0.0488261047       15.6368473073
  C         4.2793782634       -2.5141430934       12.7978987551
  C         7.2980975252       -2.2774597442        1.4218432103
  C         5.8397683018        0.2342635502        7.0997038675
  O         5.7245390284       -3.1100625629        4.2575434124
  O         8.6149677461       -3.0853626012        9.9526673016
  O         7.1846457584       -0.5798046862       15.6429043108
  O         4.2118324605       -1.0798699259        4.2621453060
  O         7.1141379199       -1.0657563789        9.8598538122
  O         5.6476716675        1.4163606014       15.6362624072
  O         7.5374056439       -0.6030702003        4.3032993673
  O         5.9652542095       -3.0593145235        9.9645711977
  O         4.5208148420       -0.5614471849       15.6389140286
  O         7.5021066033       -4.3476314489       12.7172529355
  O         5.9898120267       -1.7065773824        1.3263970139
  O         4.5947419169        0.8043393328        7.1071819931
  O         4.2750681971        1.2331189688       12.7939352477
  O         7.0103825326       -4.0158652306        1.4169138565
  O         5.5597984072       -1.5180161471        7.1098166548
  O         5.4228693298       -1.8273180707       12.8338743984
  O         8.3347849320       -1.7284400263        1.4100541941
  O         6.8885549914        0.7636929737        7.1124204851
 Ca         0.1074269255        4.7691621252       -0.0024803066
 Ca         3.0083352938        4.7773405809        5.6970972270
 Ca         1.5716117849        7.3041207749       11.4503226804
 Ca         0.1000669077        4.7661089904        8.5077308399
 Ca         3.0377197711        4.8108813176       14.3028091416
 Ca         1.5618074793        7.2977342367        2.9136086044
  C        -0.1686863565        4.7961616417        4.2640351571
  C         2.8046461382        4.7596922501        9.9555389787
  C         1.3556700596        7.2733533901       15.6438574368
  C        -0.0375979397        4.9635278006       12.7940633521
  C         3.1228088524        4.9397219263        1.4315137879
  C         1.6769030428        7.4592570091        7.1094493357
  O         1.1719765416        4.1877232741        4.2679065497
  O         4.0504067011        4.1825127115        9.9568601463
  O         2.6349834419        6.6947444528       15.7328941844
  O         0.1675308129        6.5126887642        4.2725249300
  O         3.0904210701        6.5119093053        9.9512256802
  O         1.6347415561        9.0030266324       15.6407846184
  O         3.2460048992        6.8299587032        4.2264065204
  O         1.7716728407        4.1995965710        9.9546145797
  O         0.3333813996        6.6956345136       15.6292971221
  O         3.2046840729        3.0861368892       12.7983629149
  O         1.4648297919        5.5743258480        1.4209469764
  O         0.0266070526        8.0795413734        7.1136575145
  O        -0.0140289859        8.6709486325       12.8746751030
  O         2.9943090976        3.5771660381        1.4241642709
  O         1.5168093509        6.0415507484        7.2047770861
  O         1.1286265601        5.6092744614       12.7581434271
  O         4.1056206067        5.5839374751        1.4179326047
  O         2.6709845221        8.0821301727        7.1207217388
 Ca         4.3257719112        2.4967271345       -0.0002043313
 Ca         7.2067852416        2.5099941919        5.6779525176
 Ca         5.7590100054        4.9981829010       11.3772867671
 Ca         4.3248843636        2.4983000193        8.5312222146
 Ca         7.2074839263        2.4883554616       14.2146232698
 Ca         5.7774678302        4.9865077478        2.8531915249
  C         4.3215538081        2.4956167925        4.2649593723
  C         7.2109435052        2.4960833385        9.9518864041
  C         5.7673247867        4.9971430987       15.6401742825
  C         4.3543007152        2.5143162101       12.7959298820
  C         7.2097106595        2.4978440895        1.4216937652
  C         5.7680513167        4.9951791889        7.1090588634
  O         5.4343225563        1.8575536040        4.2648254006
  O         8.3186774612        1.8561997066        9.9491825981
  O         6.8869102435        4.3415461451       15.6383238755
  O         4.3234552438        3.7836122607        4.2636850462
  O         7.2017107047        3.7932744627        9.9554945433
  O         5.7669752912        6.2746583089       15.6400115548
  O         7.5179195156        4.3407926225        4.2649797566
  O         6.0787029345        1.8510219387        9.9515817480
  O         4.6425590675        4.3393224987       15.6417240418
  O         7.5207890468        0.6432646514       12.7964616149
  O         6.0785577655        3.1428991351        1.4235255927
  O         4.6378175525        5.6386132765        7.1087666326
  O         4.3170103921        6.1918938920       12.7960777083
  O         7.2015666133        1.1974622646        1.4224826823
  O         5.7615028832        3.6932986295        7.1076666782
  O         5.4288503141        3.1452288552       12.7938209322
  O         8.3222802070        3.1468916570        1.4202106990
  O         6.8801515646        5.6320240061        7.1121917450
     120
 i =       24, E =     -2162.4691417012
 Ca        -0.0043438955       -0.0051741252       -0.0010562360
 Ca         2.8775273081       -0.0002147481        5.6840822045
 Ca         1.4326650159        2.4970084824       11.3762534786
 Ca        -0.0066718465       -0.0012363846        8.5320420241
 Ca         2.8790383079       -0.0074546599       14.2156606968
 Ca         1.4380671591        2.4921065986        2.8470558694
  C         0.0139905351        0.0080013777        4.2654903495
  C         2.8758516799       -0.0023065760        9.9527822691
  C         1.4367856487        2.4909851761       15.6393344434
  C         0.0179958278        0.0103930885       12.7960251818
  C         2.8821182201       -0.0036569018        1.4230951957
  C         1.4373902006        2.4981755248        7.1075805499
  O         1.1091533303       -0.6410645813        4.2649999450
  O         3.9952083439       -0.6428419644        9.9515445703
  O         2.5603904689        1.8482310626       15.6367860518
  O         0.0002584576        1.2807764331        4.2651080691
  O         2.8812276003        1.2833300347        9.9523115562
  O         1.4434522562        3.7792260224       15.6405591628
  O         3.2011084078        1.8484615054        4.2650264038
  O         1.7571754095       -0.6472304409        9.9486692481
  O         0.3180427470        1.8454983947       15.6445790873
  O         3.1900129466       -1.8510175186       12.7983141787
  O         1.7542919602        0.6486194984        1.4183120368
  O         0.3304484117        3.1360686743        7.1084838878
  O        -0.0077185218        3.6886526522       12.7937443996
  O         2.8842381174       -1.2826212898        1.4219755698
  O         1.4383893753        1.1954379832        7.1127326892
  O         1.1088667679        0.6401673262       12.7951832110
  O         3.9945301920        0.6441756925        1.4196874632
  O         2.5541575089        3.1396664535        7.1092531052
 Ca         4.1700484778       -2.2885139725        0.0252623405
 Ca         7.0969981689       -2.2886712861        5.6129233981
 Ca         5.6831925440        0.2352922772       11.2832642129
 Ca         4.1772012299       -2.2840550932        8.5342033071
 Ca         7.1095248434       -2.2813891184       14.1357985138
 Ca         5.6370512984        0.2252610568        2.8327226740
  C         4.0623665425       -2.5472868482        4.2658068169
  C         6.9731790541       -2.4582891534        9.9464021487
  C         5.5188916691        0.0539257082       15.6366691847
  C         4.2764286818       -2.5158049868       12.7980492744
  C         7.2979269658       -2.2714027976        1.4207334498
  C         5.8381461202        0.2418653230        7.0988585032
  O         5.7343959488       -3.1114349721        4.2565074950
  O         8.6255711260       -3.0844220233        9.9526392898
  O         7.1958969891       -0.5785739273       15.6428326618
  O         4.2044627138       -1.0717059214        4.2617605475
  O         7.1072334389       -1.0573228012        9.8531593933
  O         5.6395832807        1.4246921318       15.6356695006
  O         7.5386420888       -0.5998725274        4.3063805377
  O         5.9566951903       -3.0532950725        9.9650919388
  O         4.5132604626       -0.5571915152       15.6392055680
  O         7.5004425488       -4.3472573953       12.7115733846
  O         5.9839968287       -1.6958341226        1.3196263619
  O         4.5912637209        0.8158823587        7.1068025299
  O         4.2717639763        1.2347982781       12.7935298235
  O         7.0049615876       -4.0248759672        1.4168258629
  O         5.5543676173       -1.5265517964        7.1094524336
  O         5.4208942099       -1.8250641273       12.8367092774
  O         8.3351553124       -1.7178897249        1.4087436780
  O         6.8887518888        0.7736646314        7.1130357858
 Ca         0.1109399704        4.7598311651       -0.0031630068
 Ca         3.0136357363        4.7688775355        5.6981324940
 Ca         1.5788744789        7.2979984296       11.4564054145
 Ca         0.1033221901        4.7559990358        8.5057608006
 Ca         3.0453441401        4.8043091264       14.3087045222
 Ca         1.5667811373        7.2902461937        2.9179102607
  C        -0.1737343205        4.7922304482        4.2640585532
  C         2.8066186841        4.7529524023        9.9556526224
  C         1.3571529155        7.2682334075       15.6453260608
  C        -0.0405195417        4.9617982473       12.7939024407
  C         3.1286139906        4.9345082155        1.4323934198
  C         1.6820350619        7.4560732572        7.1105677731
  O         1.1752652939        4.1774004638        4.2682763239
  O         4.0535286667        4.1713605671        9.9574407277
  O         2.6389785307        6.6843650650       15.7394150506
  O         0.1713482879        6.5218078411        4.2735765656
  O         3.0970894126        6.5209518383        9.9514224509
  O         1.6409012873        9.0117700251       15.6408332088
  O         3.2493546255        6.8293727262        4.2233579821
  O         1.7724422944        4.1891844033        9.9544489219
  O         0.3342431584        6.6852719408       15.6285886655
  O         3.2043263157        3.0823478145       12.7987935931
  O         1.4547219534        5.5738827704        1.4212957650
  O         0.0161235710        8.0794006214        7.1137342849
  O        -0.0145531777        8.6693183811       12.8803581217
  O         3.0025335586        3.5684179085        1.4245163478
  O         1.5231919009        6.0311568369        7.2115539261
  O         1.1296016988        5.6064634235       12.7553107693
  O         4.1143434412        5.5791709793        1.4173484158
  O         2.6803199071        8.0771076305        7.1220170947
 Ca         4.3261817393        2.4969481575       -0.0001989278
 Ca         7.2071912947        2.5111658025        5.6773156104
 Ca         5.7586238370        4.9990364050       11.3775383934
 Ca         4.3252867131        2.4985581537        8.5312050503
 Ca         7.2079849774        2.4876219901       14.2143438500
 Ca         5.7786773027        4.9862907273        2.8538196905
  C         4.3215247808        2.4956255813        4.2649497412
  C         7.2114488878        2.4962449032        9.9517608970
  C         5.7677210995        4.9974285111       15.6402558842
  C         4.3564379214        2.5157042326       12.7959110703
  C         7.2102276903        2.4980761006        1.4216354748
  C         5.7681756874        4.9953563715        7.1091113690
  O         5.4347164518        1.8521465310        4.2664185309
  O         8.3194387446        1.8580041517        9.9560952995
  O         6.8876711741        4.3411291497       15.6381710573
  O         4.3221116679        3.7827013759        4.2640803658
  O         7.2017404836        3.7941138951        9.9556923626
  O         5.7647164693        6.2791596940       15.6355260071
  O         7.5170691860        4.3402932198        4.2649861438
  O         6.0781588532        1.8514073402        9.9512290063
  O         4.6426142731        4.3386373257       15.6421066902
  O         7.5201294079        0.6433548123       12.7964117931
  O         6.0781577438        3.1431158891        1.4237286847
  O         4.6374150831        5.6388908140        7.1086902629
  O         4.3167459884        6.1913146358       12.7961504107
  O         7.2016832542        1.1970941447        1.4225551911
  O         5.7614524886        3.6927394983        7.1074654880
  O         5.4331761176        3.1428276926       12.7942147661
  O         8.3244054544        3.1434957166        1.4188977865
  O         6.8832892008        5.6343672459        7.1142012404
     120
 i =       25, E =     -2162.8486390106
 Ca        -0.0049791567       -0.0058423221       -0.0011121442
 Ca         2.8772930430       -0.0001052583        5.6841511902
 Ca         1.4319653134        2.4971248367       11.3766007942
 Ca        -0.0075531912       -0.0014373900        8.5320784903
 Ca         2.8787943208       -0.0081227771       14.2153062081
 Ca         1.4380319972        2.4918059774        2.8469935589
  C         0.0153401956        0.0087844848        4.2655144265
  C         2.8753055127       -0.0023613521        9.9528256038
  C         1.4365578811        2.4903992020       15.6392811146
  C         0.0194355867        0.0112227474       12.7960240117
  C         2.8821868293       -0.0034795508        1.4232374648
  C         1.4374760864        2.4979812766        7.1074371554
  O         1.1123381710       -0.6392586332        4.2654984303
  O         3.9907603485       -0.6391824961        9.9515107559
  O         2.5606927596        1.8479036714       15.6364751485
  O        -0.0013812317        1.2840642293        4.2643291743
  O         2.8877009199        1.2796072455        9.9521085202
  O         1.4422303451        3.7771523435       15.6349615642
  O         3.2007941330        1.8482656666        4.2650198700
  O         1.7566004718       -0.6475619801        9.9482403417
  O         0.3175335251        1.8451451649       15.6450409460
  O         3.1884437567       -1.8510793162       12.7985134036
  O         1.7535445310        0.6487778018        1.4179779019
  O         0.3374314895        3.1428061832        7.1086062228
  O        -0.0085664230        3.6872972100       12.7935613387
  O         2.8780981794       -1.2792756005        1.4205697488
  O         1.4381750896        1.1946605854        7.1130693234
  O         1.1088464442        0.6402304203       12.7947810406
  O         3.9946836468        0.6419779697        1.4221903157
  O         2.5511859057        3.1400806754        7.1081091016
 Ca         4.1628822772       -2.2807656823        0.0272162235
 Ca         7.0930745987       -2.2807155792        5.6086228901
 Ca         5.6813857430        0.2450246625       11.2774093597
 Ca         4.1709355604       -2.2765026421        8.5349583024
 Ca         7.1081933947       -2.2720136945       14.1296594546
 Ca         5.6324285098        0.2339284680        2.8316465209
  C         4.0567886375       -2.5497382667        4.2657691765
  C         6.9695718266       -2.4543137152        9.9446642144
  C         5.5143022653        0.0593782684       15.6365198428
  C         4.2734293397       -2.5174732790       12.7982101815
  C         7.2979255086       -2.2651801162        1.4194213024
  C         5.8365166903        0.2496852509        7.0979947678
  O         5.7441879834       -3.1127385548        4.2553220303
  O         8.6359047847       -3.0838293361        9.9526325154
  O         7.2065957156       -0.5775535117       15.6428736363
  O         4.1968042951       -1.0636303669        4.2613184128
  O         7.0999958190       -1.0489944274        9.8464494532
  O         5.6312120018        1.4330826326       15.6349997700
  O         7.5399396351       -0.5965978842        4.3094842977
  O         5.9484724844       -3.0474467388        9.9658170397
  O         4.5058882865       -0.5529739014       15.6395211465
  O         7.4987858406       -4.3468527033       12.7058503278
  O         5.9780637641       -1.6850081481        1.3128635861
  O         4.5878218025        0.8270626906        7.1064246487
  O         4.2683138905        1.2365509222       12.7930773357
  O         6.9998005197       -4.0338086073        1.4167385469
  O         5.5491894044       -1.5345698055        7.1089978940
  O         5.4187158228       -1.8226077032       12.8395830887
  O         8.3349012398       -1.7070477312        1.4075265760
  O         6.8883552038        0.7841889199        7.1134289873
 Ca         0.1143317384        4.7506044687       -0.0038943900
 Ca         3.0188282191        4.7605715723        5.6991990116
 Ca         1.5863074596        7.2921853975       11.4626182145
 Ca         0.1064593982        4.7458447847        8.5037284628
 Ca         3.0528733939        4.7978884677       14.3145619059
 Ca         1.5716978274        7.2828444538        2.9222230470
  C        -0.1786410453        4.7885723220        4.2640850312
  C         2.8089468257        4.7461828211        9.9557346716
  C         1.3588376613        7.2631449775       15.6470204361
  C        -0.0434665632        4.9600365715       12.7937301667
  C         3.1346738665        4.9291509382        1.4333196497
  C         1.6873250290        7.4529682005        7.1119000586
  O         1.1783864664        4.1667485882        4.2686990106
  O         4.0565566992        4.1599331764        9.9581293647
  O         2.6427370301        6.6737937835       15.7460646533
  O         0.1750896008        6.5309310693        4.2747713424
  O         3.1033734374        6.5294632849        9.9517115788
  O         1.6466616702        9.0204211445       15.6408915348
  O         3.2528190746        6.8288243663        4.2202416886
  O         1.7729612573        4.1797641593        9.9541966596
  O         0.3351331082        6.6752407147       15.6277750337
  O         3.2040892730        3.0784884891       12.7992765682
  O         1.4452011903        5.5734854378        1.4217392634
  O         0.0058076916        8.0794107977        7.1137402419
  O        -0.0150336747        8.6676504794       12.8860687364
  O         3.0105452333        3.5598800696        1.4249175141
  O         1.5296025955        6.0206686981        7.2183270525
  O         1.1306350573        5.6033654489       12.7524472831
  O         4.1232577685        5.5734757279        1.4168915646
  O         2.6896020586        8.0716176845        7.1232555546
 Ca         4.3266068193        2.4971764904       -0.0001749456
 Ca         7.2076139024        2.5123452295        5.6766580298
 Ca         5.7582272506        4.9999153327       11.3778080770
 Ca         4.3256970335        2.4988023698        8.5311813507
 Ca         7.2085302589        2.4868352901       14.2140572910
 Ca         5.7799117775        4.9860626164        2.8544813976
  C         4.3215203584        2.4954790806        4.2649608319
  C         7.2119534150        2.4964820346        9.9517074555
  C         5.7681301968        4.9979499617       15.6403081959
  C         4.3588257067        2.5171017536       12.7959035870
  C         7.2105901117        2.4980974613        1.4215743533
  C         5.7684328768        4.9956190398        7.1091901319
  O         5.4364118981        1.8536014125        4.2658908912
  O         8.3196317552        1.8548763567        9.9531269259
  O         6.8883916772        4.3407911445       15.6380330103
  O         4.3260911647        3.7824226143        4.2637093911
  O         7.2017504912        3.7949703396        9.9558688389
  O         5.7657171637        6.2810082736       15.6383521528
  O         7.5162059570        4.3397946374        4.2649936531
  O         6.0776338341        1.8518479618        9.9508038220
  O         4.6427723846        4.3379623648       15.6425548751
  O         7.5194627099        0.6434322631       12.7963588678
  O         6.0777945991        3.1433708406        1.4239536433
  O         4.6370961585        5.6391624453        7.1086055701
  O         4.3164662026        6.1907064255       12.7962269930
  O         7.2017550822        1.1966818029        1.4226372547
  O         5.7614381266        3.6922578134        7.1072421284
  O         5.4359419297        3.1421095581       12.7938640330
  O         8.3239927377        3.1414386741        1.4187916518
  O         6.8855343115        5.6362830558        7.1149338565
     120
 i =       26, E =     -2163.2143873250
 Ca        -0.0056051696       -0.0065161458       -0.0011330991
 Ca         2.8770695455        0.0000057677        5.6842352635
 Ca         1.4312885611        2.4972155073       11.3769406478
 Ca        -0.0084415649       -0.0016525792        8.5320942314
 Ca         2.8785397522       -0.0087739697       14.2149449840
 Ca         1.4380040809        2.4914973879        2.8469218092
  C         0.0167363012        0.0096486431        4.2655468644
  C         2.8746202265       -0.0024655301        9.9528711305
  C         1.4363303120        2.4897310681       15.6391888489
  C         0.0208467130        0.0120364120       12.7960258618
  C         2.8821447805       -0.0031924781        1.4233770399
  C         1.4378007927        2.4978021503        7.1072813273
  O         1.1092029517       -0.6434374079        4.2647086283
  O         3.9933821607       -0.6405047234        9.9516805370
  O         2.5609915003        1.8475656628       15.6361723278
  O         0.0003719622        1.2817675635        4.2651980756
  O         2.8863012058        1.2789845595        9.9535521776
  O         1.4428157922        3.7772930928       15.6382352175
  O         3.2004999188        1.8480872094        4.2650166031
  O         1.7559727397       -0.6478668051        9.9478158178
  O         0.3170271138        1.8447888832       15.6455088652
  O         3.1869006294       -1.8511706445       12.7986997076
  O         1.7528060237        0.6490030449        1.4176363199
  O         0.3383683245        3.1451926761        7.1088160582
  O        -0.0094261980        3.6859831463       12.7933835362
  O         2.8770415750       -1.2789619938        1.4197855576
  O         1.4379439989        1.1939242102        7.1134178250
  O         1.1088918692        0.6401990015       12.7950270251
  O         3.9900549003        0.6387176656        1.4218795592
  O         2.5517503233        3.1344856614        7.1087271068
 Ca         4.1558710949       -2.2733104903        0.0291842855
 Ca         7.0892918372       -2.2730547510        5.6044632843
 Ca         5.6796390517        0.2544034341       11.2717350857
 Ca         4.1649080918       -2.2692261104        8.5356767383
 Ca         7.1070426447       -2.2629465547       14.1235983457
 Ca         5.6280012521        0.2422968932        2.8306069198
  C         4.0515488362       -2.5520614352        4.2657466547
  C         6.9663113394       -2.4503155637        9.9428523352
  C         5.5097698886        0.0649918071       15.6364205595
  C         4.2704924469       -2.5190258101       12.7983825142
  C         7.2979632247       -2.2591746791        1.4180010155
  C         5.8349635079        0.2574307327        7.0972145964
  O         5.7537474564       -3.1143024287        4.2540801915
  O         8.6457934319       -3.0836608427        9.9526204259
  O         7.2181129544       -0.5766767254       15.6418464724
  O         4.1891444915       -1.0558462823        4.2608709918
  O         7.0925097105       -1.0405037591        9.8399143166
  O         5.6226886430        1.4411589434       15.6343075610
  O         7.5412194511       -0.5933856238        4.3125114036
  O         5.9403461918       -3.0417419639        9.9669261047
  O         4.4977427967       -0.5479558193       15.6398515225
  O         7.4971452191       -4.3464433379       12.7003101702
  O         5.9720658362       -1.6743805269        1.3063162798
  O         4.5846566392        0.8380812521        7.1060688488
  O         4.2648763300        1.2382970206       12.7926188485
  O         6.9950556517       -4.0428374448        1.4167103112
  O         5.5434426159       -1.5441111870        7.1084257401
  O         5.4164543063       -1.8200676234       12.8423997579
  O         8.3342592082       -1.6965956877        1.4064035453
  O         6.8872654325        0.7944164732        7.1136879142
 Ca         0.1176115029        4.7417368308       -0.0046171559
 Ca         3.0238397965        4.7525654535        5.7002290921
 Ca         1.5935850277        7.2866659412       11.4687073581
 Ca         0.1094189905        4.7360342351        8.5017627449
 Ca         3.0601328936        4.7917149739       14.3202137848
 Ca         1.5764559850        7.2756859246        2.9264172589
  C        -0.1832531875        4.7851793980        4.2641000473
  C         2.8115027866        4.7394964944        9.9557618871
  C         1.3606942975        7.2583224648       15.6487800669
  C        -0.0462832767        4.9582684805       12.7935554483
  C         3.1406206907        4.9239008249        1.4341583230
  C         1.6925113672        7.4500234020        7.1133285232
  O         1.1812399276        4.1562031178        4.2691457658
  O         4.0592694654        4.1485122971        9.9588328192
  O         2.6463462436        6.6630846243       15.7525164093
  O         0.1784555247        6.5400226933        4.2760155469
  O         3.1149467079        6.5454526096        9.9524856026
  O         1.6518654254        9.0288681769       15.6410053823
  O         3.2562277590        6.8283064555        4.2171934203
  O         1.7732657019        4.1706290168        9.9538537668
  O         0.3360007658        6.6653073624       15.6267224475
  O         3.2039264831        3.0746789686       12.7997649554
  O         1.4335967973        5.5731221109        1.4220733809
  O        -0.0044205147        8.0797728012        7.1136618797
  O        -0.0154959126        8.6659936900       12.8915913423
  O         3.0185430868        3.5516481562        1.4253238205
  O         1.5358045929        6.0102078058        7.2248714060
  O         1.1317064969        5.6001529240       12.7496453451
  O         4.1315540614        5.5673857978        1.4165440843
  O         2.6983425811        8.0659284616        7.1244056896
 Ca         4.3270219090        2.4974060756       -0.0001130837
 Ca         7.2080415896        2.5134953502        5.6760001316
 Ca         5.7578375527        5.0007797113       11.3780729016
 Ca         4.3261033575        2.4990352764        8.5311195234
 Ca         7.2090833739        2.4860549186       14.2137826232
 Ca         5.7811371111        4.9858444192        2.8551388682
  C         4.3215293803        2.4953863489        4.2649635829
  C         7.2124749257        2.4966814771        9.9516184333
  C         5.7685581737        4.9985219801       15.6403876654
  C         4.3612370309        2.5184439022       12.7959004180
  C         7.2107617741        2.4979777618        1.4215272191
  C         5.7686993626        4.9958976013        7.1092635504
  O         5.4357592584        1.8576919023        4.2646518736
  O         8.3173380876        1.8538004964        9.9469120815
  O         6.8890805803        4.3404773773       15.6378855772
  O         4.3272974248        3.7812251047        4.2638427885
  O         7.2017782510        3.7957790300        9.9560594253
  O         5.7672555840        6.2815371886       15.6405366076
  O         7.5153497737        4.3393037239        4.2649995727
  O         6.0771347544        1.8523173075        9.9503771707
  O         4.6429667657        4.3373141258       15.6430052922
  O         7.5188152915        0.6435003904       12.7963085668
  O         6.0774174677        3.1436349441        1.4241693018
  O         4.6368106518        5.6394282377        7.1085298589
  O         4.3161886587        6.1901063179       12.7963063421
  O         7.2017755895        1.1962110612        1.4227138350
  O         5.7614418990        3.6918209912        7.1070257680
  O         5.4368548333        3.1410473189       12.7939334353
  O         8.3234987072        3.1429064245        1.4190295904
  O         6.8860989506        5.6381413213        7.1145938688
     120
 i =       27, E =     -2163.5577037079
 Ca        -0.0063009973       -0.0072941806       -0.0010778107
 Ca         2.8767943430        0.0001513226        5.6843628300
 Ca         1.4305626201        2.4972712773       11.3773656484
 Ca        -0.0094664734       -0.0019206265        8.5320589555
 Ca         2.8782221341       -0.0094592925       14.2145093723
 Ca         1.4380003798        2.4911880258        2.8467829392
  C         0.0183027254        0.0104747446        4.2655441290
  C         2.8738357023       -0.0027092138        9.9529642563
  C         1.4360943760        2.4888975870       15.6391019361
  C         0.0223290346        0.0128912586       12.7960261325
  C         2.8816950309       -0.0030220661        1.4235210903
  C         1.4381555129        2.4975193135        7.1071064366
  O         1.1095235850       -0.6396228342        4.2654108767
  O         3.9930236382       -0.6420556822        9.9510987214
  O         2.5612710537        1.8471849039       15.6358106902
  O        -0.0006765567        1.2805746280        4.2640092791
  O         2.8814209766        1.2823111250        9.9517456520
  O         1.4357968303        3.7823223900       15.6397184364
  O         3.2001804568        1.8479081827        4.2650212840
  O         1.7553187033       -0.6482061969        9.9473464002
  O         0.3165139168        1.8444415950       15.6460039534
  O         3.1852416874       -1.8513432955       12.7988745945
  O         1.7520156284        0.6492525153        1.4172510840
  O         0.3347766480        3.1445980764        7.1090376226
  O        -0.0104120241        3.6846036771       12.7932034857
  O         2.8756205539       -1.2794790624        1.4192135031
  O         1.4376101062        1.1931878475        7.1138182812
  O         1.1089514639        0.6402501311       12.7950263426
  O         3.9938635697        0.6426080377        1.4202920476
  O         2.5498484688        3.1412837891        7.1083767158
 Ca         4.1487510894       -2.2661782749        0.0313017910
 Ca         7.0856014775       -2.2657603923        5.6003590058
 Ca         5.6780719220        0.2634240576       11.2661381958
 Ca         4.1589947002       -2.2623093560        8.5364352153
 Ca         7.1065428551       -2.2540306389       14.1173107352
 Ca         5.6237852769        0.2503481881        2.8295213337
  C         4.0465353255       -2.5543479651        4.2657815298
  C         6.9643527273       -2.4458900455        9.9406207617
  C         5.5052774095        0.0707373229       15.6365562194
  C         4.2674870497       -2.5204844410       12.7985917424
  C         7.2979843363       -2.2532986164        1.4160843239
  C         5.8333994381        0.2654409332        7.0964987082
  O         5.7630776050       -3.1162184747        4.2526644222
  O         8.6563969422       -3.0834807544        9.9524452824
  O         7.2313284668       -0.5750287094       15.6417417287
  O         4.1810726565       -1.0481519853        4.2603360705
  O         7.0843145959       -1.0319922754        9.8333771751
  O         5.6135228520        1.4489179834       15.6334820937
  O         7.5426147827       -0.5900168763        4.3156270436
  O         5.9318983837       -3.0359324872        9.9684222027
  O         4.4894408926       -0.5427669840       15.6403649661
  O         7.4954573377       -4.3459538334       12.6947649515
  O         5.9658497478       -1.6633321632        1.2999977446
  O         4.5817661915        0.8494764168        7.1056615068
  O         4.2612137051        1.2401361983       12.7920898283
  O         6.9900558587       -4.0520506745        1.4172045185
  O         5.5384693287       -1.5525218522        7.1081065677
  O         5.4137037966       -1.8170431752       12.8452736519
  O         8.3327437880       -1.6859605281        1.4051814803
  O         6.8848270739        0.8047218761        7.1138287905
 Ca         0.1206484356        4.7331906495       -0.0053815927
 Ca         3.0286960376        4.7448413225        5.7013185776
 Ca         1.6010753905        7.2817372637       11.4750004990
 Ca         0.1120707351        4.7264012567        8.4997744463
 Ca         3.0671691622        4.7858802878       14.3258010234
 Ca         1.5809265651        7.2688346614        2.9305154341
  C        -0.1876841461        4.7820088652        4.2640600628
  C         2.8141568946        4.7331741662        9.9554476414
  C         1.3630556101        7.2537538642       15.6510006420
  C        -0.0490526277        4.9564030290       12.7933610425
  C         3.1466798820        4.9185329509        1.4349179222
  C         1.6977370558        7.4471465927        7.1152541158
  O         1.1838725985        4.1453250280        4.2697208118
  O         4.0613728630        4.1367772072        9.9596672315
  O         2.6496318704        6.6517393322       15.7589374553
  O         0.1814650984        6.5491444536        4.2774367014
  O         3.1226591979        6.5554093814        9.9528338283
  O         1.6569247446        9.0380042585       15.6409318440
  O         3.2598420247        6.8278359585        4.2140912568
  O         1.7734451627        4.1614457257        9.9533095374
  O         0.3368806633        6.6551369904       15.6252457718
  O         3.2037670279        3.0706422981       12.8003231399
  O         1.4231360225        5.5730715375        1.4223381407
  O        -0.0148788276        8.0799631499        7.1132231950
  O        -0.0158986687        8.6642566565       12.8970948518
  O         3.0269779545        3.5434405905        1.4257588129
  O         1.5422388428        5.9992825343        7.2311785168
  O         1.1329530476        5.5962622922       12.7467872232
  O         4.1392487702        5.5601667416        1.4163838245
  O         2.7067362229        8.0592555338        7.1255995071
 Ca         4.3274363758        2.4976869740        0.0000312592
 Ca         7.2085232583        2.5147261035        5.6752730937
 Ca         5.7574100054        5.0017287804       11.3783531160
 Ca         4.3265646596        2.4992438845        8.5309911535
 Ca         7.2096936483        2.4852085198       14.2135063854
 Ca         5.7824500355        4.9856589142        2.8558460609
  C         4.3214483908        2.4953717298        4.2649487980
  C         7.2129770825        2.4968809217        9.9514255687
  C         5.7690838053        4.9991456829       15.6405325718
  C         4.3635961528        2.5197167474       12.7959062363
  C         7.2107981753        2.4978515506        1.4214982566
  C         5.7689078023        4.9961799929        7.1093134895
  O         5.4312368527        1.8524190194        4.2666166246
  O         8.3204113623        1.8539371381        9.9463309897
  O         6.8897670186        4.3401593304       15.6376946536
  O         4.3225877682        3.7797882406        4.2645712099
  O         7.2018419019        3.7965659585        9.9563009857
  O         5.7661428583        6.2818226966       15.6418327482
  O         7.5143963224        4.3387681031        4.2650048714
  O         6.0766346815        1.8529500292        9.9498897628
  O         4.6433010975        4.3366468631       15.6435311950
  O         7.5181471301        0.6435785252       12.7962414290
  O         6.0770269288        3.1438617512        1.4243910653
  O         4.6365833443        5.6396904440        7.1084660929
  O         4.3159049746        6.1894731446       12.7964143599
  O         7.2018106977        1.1957623531        1.4227806011
  O         5.7614629981        3.6914343404        7.1068035909
  O         5.4353241020        3.1393690603       12.7949911206
  O         8.3267569303        3.1432727241        1.4179156850
  O         6.8856235774        5.6404126951        7.1141625385
     120
 i =       28, E =     -2163.8819031383
 Ca        -0.0070680725       -0.0081414822       -0.0009994878
 Ca         2.8764695231        0.0003028424        5.6844854673
 Ca         1.4297747898        2.4973365036       11.3778654150
 Ca        -0.0105889533       -0.0022048906        8.5320163700
 Ca         2.8778747947       -0.0101948470       14.2139894171
 Ca         1.4379755647        2.4908707684        2.8466300484
  C         0.0198865715        0.0113109596        4.2655188124
  C         2.8729263299       -0.0027454834        9.9530420697
  C         1.4357459245        2.4882747103       15.6390280382
  C         0.0238772678        0.0137859586       12.7960292697
  C         2.8813837619       -0.0027988656        1.4236562603
  C         1.4380961151        2.4973778256        7.1069277990
  O         1.1101866367       -0.6426862515        4.2644956025
  O         3.9939679951       -0.6371335002        9.9534605117
  O         2.5614833070        1.8469301645       15.6354155879
  O         0.0006614771        1.2838349126        4.2669666195
  O         2.8873176092        1.2819930074        9.9509284241
  O         1.4363756705        3.7844995648       15.6398792753
  O         3.1998064652        1.8477075322        4.2650237673
  O         1.7546862126       -0.6485752639        9.9468563144
  O         0.3160303717        1.8440791080       15.6465168528
  O         3.1834303593       -1.8515436144       12.7990611148
  O         1.7512134556        0.6494870148        1.4168355045
  O         0.3313717540        3.1417995086        7.1087037753
  O        -0.0115030803        3.6831252181       12.7930106870
  O         2.8764561894       -1.2818604031        1.4197033611
  O         1.4373000689        1.1925120613        7.1142448624
  O         1.1090998765        0.6403213877       12.7950636746
  O         3.9935017553        0.6417094893        1.4235825590
  O         2.5527596675        3.1406199805        7.1089894048
 Ca         4.1414740455       -2.2589794908        0.0334890290
 Ca         7.0817770673       -2.2585034532        5.5961277190
 Ca         5.6765519969        0.2724382600       11.2605004771
 Ca         4.1528819338       -2.2554211039        8.5372932373
 Ca         7.1063700753       -2.2449652048       14.1107515608
 Ca         5.6195329599        0.2584776254        2.8283187231
  C         4.0415703220       -2.5566972098        4.2659194475
  C         6.9624177546       -2.4412545749        9.9380611773
  C         5.5015893794        0.0763588668       15.6365281441
  C         4.2644531272       -2.5219440323       12.7988191168
  C         7.2979764048       -2.2472933696        1.4137299161
  C         5.8314655549        0.2737471814        7.0957235409
  O         5.7722397714       -3.1185132950        4.2511951671
  O         8.6668927695       -3.0828615910        9.9523601805
  O         7.2434029160       -0.5730789288       15.6417578902
  O         4.1729884585       -1.0403059878        4.2597419395
  O         7.0757446646       -1.0236610958        9.8268585653
  O         5.6041915200        1.4565060833       15.6325398371
  O         7.5441088222       -0.5865060226        4.3188613576
  O         5.9233050523       -3.0297825635        9.9698806051
  O         4.4818665676       -0.5381967846       15.6409842792
  O         7.4936640788       -4.3454208624       12.6891542386
  O         5.9593544460       -1.6518192198        1.2936855000
  O         4.5789332928        0.8615347175        7.1051564516
  O         4.2573417452        1.2420446669       12.7914884444
  O         6.9844875507       -4.0611965520        1.4175709234
  O         5.5329957011       -1.5613337863        7.1075637445
  O         5.4105558219       -1.8135109442       12.8481985404
  O         8.3304626510       -1.6748909207        1.4037842617
  O         6.8816930935        0.8152937872        7.1139790875
 Ca         0.1235167242        4.7244924683       -0.0062079081
 Ca         3.0336238867        4.7370721833        5.7025129551
 Ca         1.6088550485        7.2770160543       11.4815584646
 Ca         0.1147046591        4.7166296444        8.4977361956
 Ca         3.0742199204        4.7800518473       14.3314592891
 Ca         1.5852683328        7.2619355020        2.9347227084
  C        -0.1921893610        4.7788780308        4.2639139207
  C         2.8170538592        4.7274228804        9.9553278820
  C         1.3657476726        7.2492611039       15.6535469465
  C        -0.0518348784        4.9544964517       12.7931535894
  C         3.1528463719        4.9127649374        1.4356849641
  C         1.7030661852        7.4441442791        7.1176541867
  O         1.1866890180        4.1344891967        4.2703333641
  O         4.0632387463        4.1249999752        9.9605839315
  O         2.6526605504        6.6400047645       15.7653752461
  O         0.1841566824        6.5582675462        4.2789179886
  O         3.1277629257        6.5613573211        9.9530277047
  O         1.6624745993        9.0469207888       15.6406985345
  O         3.2636421109        6.8273969605        4.2109014015
  O         1.7738090406        4.1519766031        9.9527553692
  O         0.3378752991        6.6447391754       15.6237044933
  O         3.2034670297        3.0663599739       12.8009402740
  O         1.4131966194        5.5727031081        1.4229353100
  O        -0.0255469676        8.0797355542        7.1129324495
  O        -0.0163060222        8.6623769205       12.9026656206
  O         3.0359395361        3.5349613390        1.4262194688
  O         1.5489376436        5.9878745480        7.2374657249
  O         1.1344289290        5.5917564435       12.7438709810
  O         4.1468173294        5.5521740536        1.4162883714
  O         2.7151350039        8.0516715501        7.1269404394
 Ca         4.3278878591        2.4980038240        0.0001859990
 Ca         7.2090938392        2.5160527918        5.6744501504
 Ca         5.7569310925        5.0027595267       11.3786588088
 Ca         4.3270501858        2.4994914645        8.5308460537
 Ca         7.2103400036        2.4842960155       14.2132020483
 Ca         5.7838631338        4.9855149837        2.8566450480
  C         4.3212051283        2.4952601025        4.2649564181
  C         7.2136855871        2.4970268325        9.9512103605
  C         5.7696403058        4.9997374562       15.6407274559
  C         4.3656312235        2.5208871203       12.7959058810
  C         7.2111000931        2.4979085435        1.4214647033
  C         5.7690057621        4.9964528530        7.1093225227
  O         5.4309363180        1.8497546772        4.2679168845
  O         8.3232248721        1.8554625656        9.9472745800
  O         6.8905004376        4.3398400382       15.6374831861
  O         4.3288554466        3.7774892273        4.2649542542
  O         7.2019343200        3.7973497423        9.9565599606
  O         5.7665345706        6.2830701436       15.6417493130
  O         7.5132785293        4.3381218030        4.2650050814
  O         6.0761681224        1.8536954782        9.9493256652
  O         4.6437183038        4.3358990809       15.6441251953
  O         7.5174424087        0.6436801194       12.7961606568
  O         6.0766952432        3.1440666513        1.4246331408
  O         4.6363052809        5.6399600888        7.1084031859
  O         4.3156222583        6.1888148390       12.7965362289
  O         7.2019005291        1.1953972486        1.4228541739
  O         5.7614949929        3.6910466108        7.1065750871
  O         5.4341165967        3.1319347954       12.7951908528
  O         8.3275436570        3.1441316737        1.4174595513
  O         6.8879763253        5.6393869432        7.1155464763
     120
 i =       29, E =     -2164.1902089141
 Ca        -0.0078818018       -0.0090148099       -0.0009689714
 Ca         2.8761212334        0.0004418845        5.6845943005
 Ca         1.4289500289        2.4974205451       11.3784213849
 Ca        -0.0117468289       -0.0024794010        8.5319969836
 Ca         2.8775357287       -0.0109818386       14.2133911358
 Ca         1.4379122920        2.4905199279        2.8465085971
  C         0.0215136524        0.0123092082        4.2655142046
  C         2.8720484890       -0.0025990431        9.9531340718
  C         1.4353992082        2.4877719360       15.6389458431
  C         0.0254671820        0.0147045507       12.7960295808
  C         2.8813043595       -0.0027112657        1.4238346320
  C         1.4379737087        2.4972863315        7.1067468774
  O         1.1105687707       -0.6376377397        4.2664420515
  O         3.9922897784       -0.6406785001        9.9516901312
  O         2.5616443742        1.8467428873       15.6350188881
  O        -0.0018006945        1.2818239884        4.2624269259
  O         2.8862948735        1.2817550311        9.9518280770
  O         1.4406683408        3.7842465068       15.6375230865
  O         3.1994216754        1.8475510881        4.2650194854
  O         1.7540786722       -0.6489280372        9.9463369284
  O         0.3155563877        1.8437422029       15.6470570250
  O         3.1814753395       -1.8517349866       12.7992835793
  O         1.7504573904        0.6496254714        1.4163814085
  O         0.3296796096        3.1361802560        7.1080587178
  O        -0.0126550389        3.6815212678       12.7927900057
  O         2.8747979481       -1.2824247283        1.4196816254
  O         1.4370533642        1.1918489051        7.1146945746
  O         1.1090705580        0.6403581787       12.7947632519
  O         3.9912612686        0.6379258714        1.4169972167
  O         2.5528225040        3.1327971277        7.1082381464
 Ca         4.1342583200       -2.2516892280        0.0356132685
 Ca         7.0778530402       -2.2513648152        5.5917679313
 Ca         5.6750271259        0.2814326058       11.2549326148
 Ca         4.1465019232       -2.2484761631        8.5384145349
 Ca         7.1064264287       -2.2357854948       14.1040337100
 Ca         5.6152695428        0.2666314922        2.8270322216
  C         4.0364893065       -2.5592427310        4.2661225347
  C         6.9599310756       -2.4366221855        9.9351868144
  C         5.4983086978        0.0824823166       15.6363758932
  C         4.2614884809       -2.5234822593       12.7990364177
  C         7.2978557954       -2.2411687538        1.4109970032
  C         5.8290157595        0.2820797440        7.0949402271
  O         5.7813571242       -3.1208126413        4.2496811714
  O         8.6778147625       -3.0815265198        9.9524833421
  O         7.2536473460       -0.5713730995       15.6416858025
  O         4.1650593008       -1.0324545953        4.2590247371
  O         7.0668599522       -1.0151510616        9.8203175045
  O         5.5949488142        1.4639884147       15.6315010186
  O         7.5456752090       -0.5829731707        4.3221142912
  O         5.9149011303       -3.0235051398        9.9712492907
  O         4.4740476226       -0.5333469059       15.6415457717
  O         7.4917614759       -4.3448341983       12.6835757342
  O         5.9531061694       -1.6401776344        1.2871469941
  O         4.5762279551        0.8730867837        7.1045468821
  O         4.2532935496        1.2438253928       12.7908223292
  O         6.9785717953       -4.0697179979        1.4177217248
  O         5.5277026794       -1.5693397538        7.1066921925
  O         5.4071453710       -1.8095945241       12.8510717313
  O         8.3281755036       -1.6638527518        1.4023439285
  O         6.8788403644        0.8256999269        7.1142640329
 Ca         0.1262390413        4.7155529042       -0.0072439529
 Ca         3.0385801118        4.7292800672        5.7037579357
 Ca         1.6168399767        7.2724660507       11.4882787700
 Ca         0.1174422446        4.7067638393        8.4956748844
 Ca         3.0812250000        4.7742252911       14.3370472113
 Ca         1.5894813537        7.2549813270        2.9390631196
  C        -0.1969484791        4.7757231348        4.2637028517
  C         2.8206495718        4.7214610486        9.9554595535
  C         1.3687656107        7.2449929662       15.6563273169
  C        -0.0546537512        4.9526864660       12.7929462098
  C         3.1588692863        4.9065316488        1.4364568884
  C         1.7082858572        7.4409454694        7.1204325374
  O         1.1896179149        4.1237128484        4.2710617124
  O         4.0650895536        4.1132775969        9.9616432142
  O         2.6555867244        6.6279228167       15.7718786974
  O         0.1867472599        6.5673374424        4.2804441608
  O         3.1324357410        6.5669581742        9.9532634324
  O         1.6691618272        9.0556083785       15.6407227280
  O         3.2674956895        6.8270014842        4.2076717885
  O         1.7742874369        4.1424520468        9.9522818075
  O         0.3389929110        6.6343017781       15.6223293809
  O         3.2030942453        3.0620043678       12.8016127775
  O         1.4043006507        5.5721354714        1.4238639913
  O        -0.0358404056        8.0789512330        7.1127662978
  O        -0.0167372077        8.6604246587       12.9082263773
  O         3.0445913859        3.5268468430        1.4268338787
  O         1.5559100718        5.9766381256        7.2440104684
  O         1.1361160279        5.5868321329       12.7410156964
  O         4.1544107171        5.5444200377        1.4160275273
  O         2.7235926595        8.0442159990        7.1283485467
 Ca         4.3284010931        2.4982901558        0.0002824920
 Ca         7.2097553849        2.5174898663        5.6735056359
 Ca         5.7564100743        5.0038167677       11.3790129627
 Ca         4.3275502626        2.4998061780        8.5307600924
 Ca         7.2110128661        2.4833111633       14.2128633276
 Ca         5.7854360777        4.9853924017        2.8575653512
  C         4.3210230741        2.4949405756        4.2649877230
  C         7.2145153062        2.4972134510        9.9510347346
  C         5.7702364925        5.0003785244       15.6409227466
  C         4.3672576627        2.5217553928       12.7959081240
  C         7.2114841325        2.4979994268        1.4214341040
  C         5.7691620383        4.9966782308        7.1093454190
  O         5.4337759550        1.8501475412        4.2689566526
  O         8.3249914745        1.8531319657        9.9477599192
  O         6.8912654174        4.3395344665       15.6372875412
  O         4.3284916828        3.7792530903        4.2636729062
  O         7.2020245671        3.7981652254        9.9568008796
  O         5.7667249541        6.2849603496       15.6424616957
  O         7.5120071383        4.3373852723        4.2650044620
  O         6.0757746934        1.8545275117        9.9486609020
  O         4.6442333756        4.3351203197       15.6448106897
  O         7.5167309879        0.6437890235       12.7960713542
  O         6.0763846209        3.1442709007        1.4248909137
  O         4.6360372184        5.6402599646        7.1083193500
  O         4.3153516409        6.1881304114       12.7966539245
  O         7.2020177361        1.1950529503        1.4229452316
  O         5.7615011424        3.6906500792        7.1063267152
  O         5.4346180298        3.1344950779       12.7946868292
  O         8.3284403397        3.1436036022        1.4167002743
  O         6.8900400160        5.6395969170        7.1171426351
     120
 i =       30, E =     -2164.4771631350
 Ca        -0.0087117424       -0.0099149879       -0.0009494531
 Ca         2.8757687812        0.0005716236        5.6847181478
 Ca         1.4280842631        2.4975102303       11.3790445162
 Ca        -0.0129220675       -0.0027416154        8.5319821616
 Ca         2.8771820471       -0.0118006148       14.2127424881
 Ca         1.4378331272        2.4901297868        2.8463693971
  C         0.0230964062        0.0133335287        4.2655170260
  C         2.8711441647       -0.0025505028        9.9532248280
  C         1.4351700613        2.4871361693       15.6388167248
  C         0.0270908508        0.0156420038       12.7960335850
  C         2.8810141390       -0.0027404059        1.4239529537
  C         1.4379109504        2.4968721914        7.1065498810
  O         1.1095910658       -0.6424107286        4.2644154687
  O         3.9939436197       -0.6398572657        9.9511845217
  O         2.5618157954        1.8464612772       15.6346139049
  O         0.0022309671        1.2807885843        4.2661919094
  O         2.8786944593        1.2809194110        9.9521388752
  O         1.4399436624        3.7827012979       15.6367287754
  O         3.1991400542        1.8474308600        4.2650065547
  O         1.7534289353       -0.6492802481        9.9457939461
  O         0.3150479162        1.8434491915       15.6476369994
  O         3.1794292769       -1.8519561286       12.7995260452
  O         1.7496821375        0.6497660459        1.4159254868
  O         0.3360269275        3.1416742140        7.1096642537
  O        -0.0138760646        3.6798454930       12.7925542702
  O         2.8720191223       -1.2829662735        1.4196184244
  O         1.4367660227        1.1910640943        7.1151775679
  O         1.1091835529        0.6403150339       12.7953573471
  O         3.9905197653        0.6385941973        1.4177995873
  O         2.5523385087        3.1314763572        7.1083211799
 Ca         4.1270978143       -2.2444836416        0.0377298731
 Ca         7.0739703195       -2.2444010149        5.5874087187
 Ca         5.6735217165        0.2902773324       11.2494290526
 Ca         4.1400676859       -2.2416987856        8.5396042379
 Ca         7.1067630486       -2.2266165280       14.0971958233
 Ca         5.6110465399        0.2746534883        2.8257057147
  C         4.0315901223       -2.5618983101        4.2663082195
  C         6.9571444450       -2.4318400366        9.9319809606
  C         5.4948508275        0.0890968997       15.6362977778
  C         4.2585606733       -2.5249857127       12.7992559190
  C         7.2971460033       -2.2353121303        1.4080622214
  C         5.8259359929        0.2900919721        7.0941602630
  O         5.7902600066       -3.1230267097        4.2480067342
  O         8.6882377945       -3.0800563537        9.9526442715
  O         7.2635868130       -0.5698984353       15.6415479958
  O         4.1574641786       -1.0244209382        4.2582171991
  O         7.0579514926       -1.0064639083        9.8135422365
  O         5.5859930388        1.4711859319       15.6301616825
  O         7.5473091821       -0.5793799104        4.3253966067
  O         5.9066858078       -3.0172336260        9.9727169607
  O         4.4661197364       -0.5282401600       15.6421089717
  O         7.4897574436       -4.3441804278       12.6780247531
  O         5.9473546791       -1.6286118213        1.2805094051
  O         4.5735424743        0.8847090537        7.1037781334
  O         4.2492698695        1.2456189883       12.7900930301
  O         6.9731044957       -4.0778145770        1.4178522691
  O         5.5230104544       -1.5769138065        7.1057898468
  O         5.4034454246       -1.8052919907       12.8538911809
  O         8.3266537865       -1.6530201460        1.4008791801
  O         6.8766844026        0.8357034486        7.1147083851
 Ca         0.1288706748        4.7066145429       -0.0084242165
 Ca         3.0434504170        4.7215982062        5.7050448216
 Ca         1.6249561355        7.2681800870       11.4951268418
 Ca         0.1201271622        4.6969500640        8.4935626550
 Ca         3.0881486385        4.7685154252       14.3425294120
 Ca         1.5935313891        7.2481689035        2.9434010590
  C        -0.2017233167        4.7727646607        4.2635253663
  C         2.8246863861        4.7149713601        9.9555171527
  C         1.3718641621        7.2405728547       15.6594104780
  C        -0.0574280858        4.9508963072       12.7927259747
  C         3.1643067272        4.8998752491        1.4372617750
  C         1.7129190439        7.4373873379        7.1234088950
  O         1.1927775503        4.1131697034        4.2718562915
  O         4.0668686167        4.1018165217        9.9630278632
  O         2.6586071599        6.6158656486       15.7786577992
  O         0.1892652173        6.5760987143        4.2821336283
  O         3.1379416954        6.5741502640        9.9536037785
  O         1.6758659336        9.0637478601       15.6407585816
  O         3.2714050762        6.8265894048        4.2044223805
  O         1.7747781179        4.1331344548        9.9517699205
  O         0.3402502334        6.6239835215       15.6209237493
  O         3.2027095096        3.0576269121       12.8023427815
  O         1.3956249984        5.5719174465        1.4247862208
  O        -0.0455515930        8.0782787634        7.1125952045
  O        -0.0171663752        8.6583666444       12.9137606003
  O         3.0532764947        3.5187016966        1.4276456679
  O         1.5630745132        5.9658498664        7.2506883597
  O         1.1380130240        5.5814644307       12.7382383255
  O         4.1620277229        5.5375159498        1.4155810261
  O         2.7322708740        8.0375121146        7.1297885058
 Ca         4.3289271170        2.4985613844        0.0003540285
 Ca         7.2104761477        2.5190525242        5.6724570355
 Ca         5.7558701323        5.0049208946       11.3793953593
 Ca         4.3280510438        2.5001321963        8.5306952035
 Ca         7.2116991044        2.4822875190       14.2124890670
 Ca         5.7871574694        4.9852446797        2.8585783804
  C         4.3210067684        2.4947480120        4.2650072293
  C         7.2154701110        2.4973896507        9.9508710318
  C         5.7708832917        5.0011279692       15.6411314985
  C         4.3689694085        2.5227195766       12.7959033815
  C         7.2118151169        2.4980190502        1.4213990030
  C         5.7694118301        4.9969420326        7.1093982507
  O         5.4360612393        1.8501900091        4.2700295472
  O         8.3262066937        1.8519623582        9.9468804821
  O         6.8920245836        4.3392627341       15.6370945551
  O         4.3214698917        3.7810890718        4.2635980017
  O         7.2021551209        3.7989475052        9.9570272812
  O         5.7664019632        6.2864937845       15.6429341713
  O         7.5106510832        4.3365891245        4.2650115676
  O         6.0754204763        1.8554539856        9.9479066646
  O         4.6448649683        4.3343403712       15.6455822223
  O         7.5160044051        0.6438905222       12.7959752623
  O         6.0760735951        3.1444780480        1.4251586811
  O         4.6358048073        5.6405603046        7.1082256408
  O         4.3150752657        6.1874451386       12.7967655467
  O         7.2021266688        1.1946914637        1.4230406411
  O         5.7614972035        3.6902646137        7.1060631314
  O         5.4352309203        3.1455290805       12.7958839769
  O         8.3295605985        3.1447759088        1.4159480737
  O         6.8912499378        5.6394189267        7.1176567330
     120
 i =       31, E =     -2164.7522502392
 Ca        -0.0096410863       -0.0109489630       -0.0009047666
 Ca         2.8753605767        0.0007178169        5.6848718219
 Ca         1.4270891517        2.4975885366       11.3798708786
 Ca        -0.0142455655       -0.0030383435        8.5319528873
 Ca         2.8767544552       -0.0127132061       14.2119288950
 Ca         1.4377642735        2.4896678894        2.8461852954
  C         0.0249217249        0.0142876732        4.2655186817
  C         2.8700160244       -0.0027197759        9.9533387121
  C         1.4349936666        2.4861393450       15.6386164170
  C         0.0288531563        0.0166594087       12.7960366857
  C         2.8804274498       -0.0027505962        1.4240772285
  C         1.4382458957        2.4961662002        7.1063375356
  O         1.1095114475       -0.6401071552        4.2659087456
  O         3.9927408206       -0.6440018000        9.9545381895
  O         2.5619885790        1.8460736845       15.6341484979
  O        -0.0054683046        1.2835966600        4.2647018131
  O         2.8813569848        1.2834929051        9.9524922131
  O         1.4410470410        3.7810902316       15.6411006037
  O         3.1990063034        1.8472889025        4.2649868130
  O         1.7526934949       -0.6497786984        9.9451671687
  O         0.3144606590        1.8431201380       15.6483190299
  O         3.1771210103       -1.8523133488       12.7997902470
  O         1.7488629913        0.6499199681        1.4153961041
  O         0.3351908307        3.1429906478        7.1103534341
  O        -0.0153470664        3.6780090133       12.7922969883
  O         2.8707566180       -1.2831840401        1.4204323516
  O         1.4363090032        1.1902011816        7.1157512058
  O         1.1091318135        0.6404536427       12.7945096743
  O         3.9916751541        0.6401492210        1.4238160333
  O         2.5523191086        3.1324659927        7.1095470329
 Ca         4.1198938816       -2.2375803093        0.0399444398
 Ca         7.0702364952       -2.2379299525        5.5830921054
 Ca         5.6721734868        0.2987373680       11.2440450707
 Ca         4.1335530446       -2.2353440191        8.5409194739
 Ca         7.1080473013       -2.2174115933       14.0899376974
 Ca         5.6070254912        0.2823046637        2.8242988353
  C         4.0271570582       -2.5647871602        4.2664691661
  C         6.9545425033       -2.4263442172        9.9278013207
  C         5.4914219215        0.0967796930       15.6363911475
  C         4.2556117116       -2.5262912669       12.7995184415
  C         7.2955826174       -2.2296395647        1.4044392251
  C         5.8217785708        0.2979885006        7.0933125894
  O         5.7988187453       -3.1252841368        4.2457252842
  O         8.6975022877       -3.0788103430        9.9528692676
  O         7.2732392657       -0.5687342646       15.6408645770
  O         4.1501592181       -1.0158882137        4.2570191972
  O         7.0486717205       -0.9977133097        9.8064163179
  O         5.5763731084        1.4783559875       15.6276269952
  O         7.5490982559       -0.5754828021        4.3288293310
  O         5.8987499327       -3.0108864430        9.9746068498
  O         4.4585952662       -0.5230387733       15.6428457007
  O         7.4875204555       -4.3433127950       12.6724387892
  O         5.9421185199       -1.6169636879        1.2736836424
  O         4.5702876586        0.8959799512        7.1025029441
  O         4.2452824828        1.2477058742       12.7891582342
  O         6.9683861603       -4.0853228390        1.4180348942
  O         5.5187617384       -1.5844214197        7.1047229223
  O         5.3988323475       -1.7999511110       12.8566420475
  O         8.3259684460       -1.6422719639        1.3993372419
  O         6.8750102474        0.8453385583        7.1153793337
 Ca         0.1311569113        4.6978006978       -0.0097846246
 Ca         3.0480513873        4.7142947411        5.7064966835
 Ca         1.6335787746        7.2647130644       11.5024019959
 Ca         0.1225075219        4.6873454945        8.4914103327
 Ca         3.0948531488        4.7631287338       14.3478651244
 Ca         1.5972038218        7.2417376916        2.9477230154
  C        -0.2064341466        4.7703326282        4.2633849226
  C         2.8297773177        4.7078996289        9.9553703037
  C         1.3756101178        7.2359884977       15.6634231206
  C        -0.0600394683        4.9489917069       12.7924546705
  C         3.1690892397        4.8922860209        1.4381669731
  C         1.7169399702        7.4332061240        7.1270559943
  O         1.1964093569        4.1025565637        4.2730170190
  O         4.0683624189        4.0896493271        9.9658638887
  O         2.6614493028        6.6036053894       15.7858051796
  O         0.1915132081        6.5845410120        4.2844461304
  O         3.1460521688        6.5853157444        9.9543920664
  O         1.6818910672        9.0710620115       15.6407437623
  O         3.2756217458        6.8261384643        4.2010202247
  O         1.7753935067        4.1243885816        9.9510641993
  O         0.3418180148        6.6138937091       15.6191461003
  O         3.2023323776        3.0530610344       12.8032461656
  O         1.3866459427        5.5719820323        1.4257460225
  O        -0.0544277789        8.0778861112        7.1123395292
  O        -0.0174998577        8.6559220973       12.9193344043
  O         3.0615006156        3.5102626887        1.4290351337
  O         1.5706060386        5.9554947122        7.2575867825
  O         1.1403622790        5.5747160044       12.7356110877
  O         4.1695573000        5.5312768181        1.4148740373
  O         2.7412722228        8.0315526725        7.1313080655
 Ca         4.3294872530        2.4988510995        0.0004550279
 Ca         7.2113265046        2.5209099599        5.6711833096
 Ca         5.7552706782        5.0061949753       11.3798319582
 Ca         4.3285685710        2.5004644759        8.5306008361
 Ca         7.2124566871        2.4811503009       14.2120350636
 Ca         5.7891918043        4.9850612200        2.8598366995
  C         4.3210601726        2.4947314073        4.2650291342
  C         7.2166562600        2.4976122075        9.9506485075
  C         5.7716798828        5.0020803171       15.6414007057
  C         4.3711463763        2.5241216827       12.7958993723
  C         7.2121000887        2.4980063414        1.4213532731
  C         5.7697403776        4.9972562585        7.1094834461
  O         5.4384468671        1.8518662608        4.2708539333
  O         8.3267586790        1.8508116322        9.9448317652
  O         6.8927849420        4.3390702668       15.6368848687
  O         4.3230167315        3.7810428374        4.2643639611
  O         7.2023702161        3.7996839962        9.9572681742
  O         5.7664346910        6.2877703696       15.6432334568
  O         7.5090475435        4.3356472978        4.2650273479
  O         6.0751397979        1.8566743112        9.9469355464
  O         4.6458104805        4.3335058983       15.6465882298
  O         7.5152209149        0.6439871630       12.7958533182
  O         6.0757821533        3.1446613082        1.4254607029
  O         4.6356974930        5.6408654155        7.1081337175
  O         4.3147577952        6.1867533685       12.7968925985
  O         7.2022757374        1.1943772080        1.4231350664
  O         5.7614766865        3.6899129831        7.1057609121
  O         5.4386802560        3.1510958039       12.7966706062
  O         8.3330668729        3.1444508564        1.4144290495
  O         6.8918344805        5.6411481596        7.1182507623
     120
 i =       32, E =     -2165.0134054239
 Ca        -0.0105791093       -0.0119811385       -0.0008606340
 Ca         2.8749697823        0.0008800169        5.6850482612
 Ca         1.4261223689        2.4976748846       11.3807191248
 Ca        -0.0156054018       -0.0033480889        8.5319170009
 Ca         2.8763376404       -0.0136087286       14.2110753785
 Ca         1.4376904662        2.4892194195        2.8460079614
  C         0.0266218788        0.0155330944        4.2655053008
  C         2.8691187244       -0.0027363340        9.9534802804
  C         1.4347868231        2.4851143464       15.6384676515
  C         0.0305803962        0.0176591372       12.7960432192
  C         2.8800943818       -0.0025827265        1.4243556281
  C         1.4384590766        2.4958032990        7.1061653599
  O         1.1118123342       -0.6417489691        4.2619429276
  O         3.9939930370       -0.6422438914        9.9522400811
  O         2.5621567732        1.8456718032       15.6336649025
  O        -0.0061003473        1.2819863440        4.2639420561
  O         2.8865712608        1.2788317927        9.9515172808
  O         1.4416109619        3.7780660503       15.6384890158
  O         3.1988550967        1.8471399832        4.2649770182
  O         1.7520281387       -0.6501709630        9.9445375375
  O         0.3138748952        1.8427644256       15.6489726016
  O         3.1748368766       -1.8527377379       12.8000474702
  O         1.7480842638        0.6500496605        1.4148290920
  O         0.3323888816        3.1417483617        7.1103678111
  O        -0.0168609536        3.6762188123       12.7920498528
  O         2.8698458391       -1.2838290287        1.4209686363
  O         1.4358729061        1.1894398474        7.1163019025
  O         1.1093453067        0.6402039938       12.7961837829
  O         3.9945915872        0.6428942066        1.4139294505
  O         2.5519427682        3.1345310301        7.1100904490
 Ca         4.1128529982       -2.2308074688        0.0420942386
 Ca         7.0665857343       -2.2315702696        5.5789139968
 Ca         5.6707747192        0.3070857975       11.2388026973
 Ca         4.1271165342       -2.2290915939        8.5421853595
 Ca         7.1093391373       -2.2082822759       14.0827508940
 Ca         5.6031138330        0.2898641083        2.8229959217
  C         4.0228895031       -2.5676934212        4.2666011547
  C         6.9525353070       -2.4206018675        9.9235422708
  C         5.4880137551        0.1044406992       15.6365881534
  C         4.2527676512       -2.5273889298       12.7998036426
  C         7.2940018466       -2.2239539767        1.4008514096
  C         5.8177959876        0.3058697347        7.0924379854
  O         5.8074696197       -3.1276752855        4.2431546350
  O         8.7064213224       -3.0777635042        9.9530964956
  O         7.2831560941       -0.5668330608       15.6401499076
  O         4.1426002498       -1.0067137277        4.2557504326
  O         7.0393940515       -0.9892803398        9.7994652854
  O         5.5654862987        1.4868008458       15.6253312562
  O         7.5508277932       -0.5715653736        4.3322406835
  O         5.8910726877       -3.0046361921        9.9766576866
  O         4.4515500607       -0.5178993666       15.6436513999
  O         7.4852163854       -4.3423566961       12.6669424651
  O         5.9365355151       -1.6056781564        1.2666911448
  O         4.5668653617        0.9087807754        7.1013749719
  O         4.2415353733        1.2499242517       12.7881712412
  O         6.9638574211       -4.0926348502        1.4182284534
  O         5.5146724471       -1.5913515791        7.1036936614
  O         5.3939277772       -1.7946331032       12.8590434541
  O         8.3254279621       -1.6319885736        1.3978274893
  O         6.8734123423        0.8546603817        7.1160146869
 Ca         0.1333462650        4.6891102309       -0.0110622019
 Ca         3.0525883982        4.7071079129        5.7078918561
 Ca         1.6421328993        7.2612773514       11.5096061174
 Ca         0.1248508138        4.6779797924        8.4893683524
 Ca         3.1014134031        4.7577491225       14.3530855209
 Ca         1.6008670398        7.2353865386        2.9519318370
  C        -0.2110302604        4.7680769065        4.2632500450
  C         2.8346927759        4.7011473961        9.9551081020
  C         1.3794385326        7.2312634540       15.6675576394
  C        -0.0624123225        4.9470825202       12.7921758374
  C         3.1739090990        4.8848693387        1.4390852959
  C         1.7210721568        7.4290157239        7.1306784018
  O         1.2005215411        4.0914530740        4.2742802823
  O         4.0700461857        4.0761960364        9.9680805324
  O         2.6640250090        6.5914542549       15.7927088742
  O         0.1937229259        6.5932326509        4.2870507360
  O         3.1540731715        6.5946110659        9.9548754955
  O         1.6872420737        9.0783516624       15.6407193456
  O         3.2798445393        6.8256494592        4.1976208587
  O         1.7762016597        4.1162343403        9.9503337235
  O         0.3434816486        6.6041978834       15.6171748615
  O         3.2021384312        3.0486594388       12.8042054886
  O         1.3784356814        5.5719246071        1.4267398002
  O        -0.0630454996        8.0776281552        7.1121005537
  O        -0.0177669665        8.6533380652       12.9248356304
  O         3.0708609316        3.5009643040        1.4302917349
  O         1.5776797061        5.9450960731        7.2646187022
  O         1.1426154122        5.5675401197       12.7334678306
  O         4.1768320703        5.5252617271        1.4142007843
  O         2.7498958824        8.0259448088        7.1327916742
 Ca         4.3300341680        2.4991361177        0.0005711776
 Ca         7.2121690170        2.5227635135        5.6699150607
 Ca         5.7546763315        5.0074606220       11.3802687825
 Ca         4.3291070578        2.5008045886        8.5304841092
 Ca         7.2132093481        2.4800279095       14.2115729027
 Ca         5.7912077084        4.9848475049        2.8611051820
  C         4.3211260052        2.4946546410        4.2650611282
  C         7.2177807415        2.4978773992        9.9503854948
  C         5.7724848954        5.0029824622       15.6416699077
  C         4.3734411750        2.5255902592       12.7959019699
  C         7.2125204972        2.4980240032        1.4212898232
  C         5.7700468670        4.9975958528        7.1095710441
  O         5.4392787570        1.8510445288        4.2717309486
  O         8.3277859980        1.8504518736        9.9439337829
  O         6.8935549629        4.3388936019       15.6366833839
  O         4.3270010358        3.7767529149        4.2648524811
  O         7.2026030666        3.8004347749        9.9575154513
  O         5.7668380827        6.2894682569       15.6431515486
  O         7.5074608751        4.3347489449        4.2650307196
  O         6.0748670787        1.8579345415        9.9459439118
  O         4.6467940380        4.3326704346       15.6476246574
  O         7.5144650628        0.6440714625       12.7957346249
  O         6.0755634509        3.1448528126        1.4257664933
  O         4.6355890805        5.6411691164        7.1080472021
  O         4.3144317303        6.1860855291       12.7970320091
  O         7.2024143076        1.1940859392        1.4232242894
  O         5.7614777066        3.6895992901        7.1054604608
  O         5.4412822167        3.1527431691       12.7968189575
  O         8.3343620444        3.1469937887        1.4134681627
  O         6.8917014671        5.6427136646        7.1178764912
     120
 i =       33, E =     -2165.2599040611
 Ca        -0.0115452544       -0.0130429088       -0.0008239672
 Ca         2.8745518206        0.0010625108        5.6852317611
 Ca         1.4251715470        2.4977619004       11.3816462368
 Ca        -0.0170274544       -0.0036779669        8.5318816633
 Ca         2.8759350974       -0.0145037342       14.2101406372
 Ca         1.4376132774        2.4887608172        2.8458321815
  C         0.0285098769        0.0165602886        4.2655209971
  C         2.8683366598       -0.0028940656        9.9535967885
  C         1.4345539056        2.4839635622       15.6383168948
  C         0.0323107719        0.0186598279       12.7960348428
  C         2.8800989838       -0.0022057019        1.4245497772
  C         1.4384231839        2.4956789588        7.1060040180
  O         1.1087530763       -0.6437779849        4.2668440989
  O         3.9904835942       -0.6340118804        9.9489623973
  O         2.5622828131        1.8452769214       15.6331630635
  O        -0.0042671999        1.2815706998        4.2641684264
  O         2.8862563526        1.2785608314        9.9515484737
  O         1.4439325339        3.7779799106       15.6362259516
  O         3.1986629171        1.8469644201        4.2649619825
  O         1.7513514709       -0.6505767330        9.9439043716
  O         0.3132590051        1.8423421577       15.6496463061
  O         3.1724985213       -1.8532635451       12.8003052867
  O         1.7473713521        0.6501370414        1.4142676085
  O         0.3284398993        3.1365796865        7.1083015564
  O        -0.0184882661        3.6744300430       12.7917928776
  O         2.8665472316       -1.2844239596        1.4210364902
  O         1.4354879488        1.1887962802        7.1168578854
  O         1.1087159237        0.6405768946       12.7933246750
  O         3.9927541309        0.6434640304        1.4110628212
  O         2.5511487173        3.1401321257        7.1071125135
 Ca         4.1059429422       -2.2241156722        0.0441678811
 Ca         7.0629678795       -2.2254256143        5.5748354529
 Ca         5.6693076101        0.3152660654       11.2337512893
 Ca         4.1206311277       -2.2229375547        8.5434972958
 Ca         7.1108258730       -2.1991728796       14.0755070393
 Ca         5.5992163817        0.2973331802        2.8216646047
  C         4.0187862901       -2.5706575141        4.2667475269
  C         6.9509199795       -2.4145069013        9.9189784970
  C         5.4848358431        0.1122388574       15.6368629674
  C         4.2500495257       -2.5282326230       12.8001170367
  C         7.2924299377       -2.2180995378        1.3970359686
  C         5.8137268023        0.3139779421        7.0915399505
  O         5.8163557532       -3.1302867541        4.2404233111
  O         8.7146408027       -3.0771645440        9.9534396520
  O         7.2933347526       -0.5653895912       15.6384976140
  O         4.1341666137       -0.9975758034        4.2545661411
  O         7.0299447788       -0.9814408540        9.7925973938
  O         5.5545178734        1.4948579141       15.6238536842
  O         7.5525903441       -0.5675040796        4.3357067070
  O         5.8835800879       -2.9983211610        9.9788055331
  O         4.4461206021       -0.5135300589       15.6446778283
  O         7.4827899532       -4.3411800259       12.6614774176
  O         5.9307360706       -1.5937312162        1.2595822002
  O         4.5643339115        0.9218819692        7.1003436668
  O         4.2379652596        1.2522712926       12.7870641468
  O         6.9597191895       -4.1000937031        1.4183975660
  O         5.5106631540       -1.5978680519        7.1023116277
  O         5.3872552774       -1.7880700701       12.8614053438
  O         8.3248498945       -1.6221768123        1.3962694461
  O         6.8717131067        0.8635134603        7.1166438685
 Ca         0.1354141890        4.6804080467       -0.0123902773
 Ca         3.0570901050        4.7000213758        5.7092377494
 Ca         1.6507640376        7.2580044755       11.5168464115
 Ca         0.1271867094        4.6687770315        8.4874238592
 Ca         3.1077859639        4.7523894810       14.3581261808
 Ca         1.6044043096        7.2291300676        2.9560379287
  C        -0.2155962028        4.7660046298        4.2630764906
  C         2.8397729230        4.6947185812        9.9547643384
  C         1.3836267882        7.2264943008       15.6720087222
  C        -0.0644985061        4.9451476566       12.7918778822
  C         3.1788973099        4.8773139135        1.4400049385
  C         1.7254046914        7.4247062236        7.1345308854
  O         1.2043151218        4.0796066438        4.2754819262
  O         4.0714159003        4.0628539435        9.9693969405
  O         2.6661917077        6.5792507741       15.7996318661
  O         0.1958981866        6.6023554107        4.2898191430
  O         3.1608532180        6.6024317086        9.9553506826
  O         1.6917601043        9.0854128300       15.6406243547
  O         3.2842301393        6.8251524449        4.1941503581
  O         1.7772325386        4.1088877419        9.9495891618
  O         0.3452262231        6.5947150969       15.6149649482
  O         3.2021456739        3.0443627584       12.8052845236
  O         1.3710443153        5.5717530563        1.4281452300
  O        -0.0715973328        8.0778799839        7.1118818526
  O        -0.0178881961        8.6505134246       12.9303279413
  O         3.0809305308        3.4922529995        1.4314046854
  O         1.5851555505        5.9342471260        7.2717320550
  O         1.1451960102        5.5583305458       12.7316808620
  O         4.1836442408        5.5193510314        1.4135468348
  O         2.7580641730        8.0205775612        7.1343165328
 Ca         4.3305945809        2.4994448579        0.0006592696
 Ca         7.2130304026        2.5246821040        5.6685843702
 Ca         5.7540558204        5.0087435541       11.3807332135
 Ca         4.3296635453        2.5011637446        8.5303627108
 Ca         7.2139692308        2.4788760754       14.2110886121
 Ca         5.7932902432        4.9846270602        2.8624492557
  C         4.3211642593        2.4942560857        4.2651132150
  C         7.2189305626        2.4981635166        9.9501004771
  C         5.7733239793        5.0038865692       15.6419431389
  C         4.3756020387        2.5269554681       12.7959105060
  C         7.2130793388        2.4981583203        1.4212126317
  C         5.7702897249        4.9979604347        7.1096382094
  O         5.4408173932        1.8529069891        4.2720097507
  O         8.3288696793        1.8512471095        9.9420573167
  O         6.8943548391        4.3387433440       15.6364917378
  O         4.3220613403        3.7802452928        4.2638532322
  O         7.2028746537        3.8012073328        9.9577583124
  O         5.7655469279        6.2908119454       15.6444061437
  O         7.5058286204        4.3338367045        4.2650223681
  O         6.0746586906        1.8593268355        9.9448569790
  O         4.6479174159        4.3318481727       15.6487514645
  O         7.5137283769        0.6441439450       12.7956185331
  O         6.0754072634        3.1450298721        1.4260925939
  O         4.6354557881        5.6414707789        7.1079651346
  O         4.3140984746        6.1854339344       12.7971834989
  O         7.2026075560        1.1938693561        1.4233148206
  O         5.7615044320        3.6893202064        7.1051560583
  O         5.4426572225        3.1509065228       12.7959937763
  O         8.3346314587        3.1485135803        1.4125477918
  O         6.8925123169        5.6431048330        7.1183289587
     120
 i =       34, E =     -2165.4995281138
 Ca        -0.0125431304       -0.0141632494       -0.0007793680
 Ca         2.8740915767        0.0012701235        5.6854474669
 Ca         1.4242490632        2.4978596708       11.3826470647
 Ca        -0.0185007537       -0.0040170170        8.5318464768
 Ca         2.8755513835       -0.0153928359       14.2091054255
 Ca         1.4375533291        2.4882706057        2.8456143482
  C         0.0304588655        0.0175369911        4.2655274560
  C         2.8672313449       -0.0028664537        9.9536867801
  C         1.4343614329        2.4827998966       15.6381349217
  C         0.0340516280        0.0196682423       12.7960393616
  C         2.8799252976       -0.0019291621        1.4246659471
  C         1.4383427733        2.4955581280        7.1057838457
  O         1.1082648695       -0.6402063905        4.2676279018
  O         3.9896602963       -0.6310537292        9.9476042669
  O         2.5623619339        1.8448579629       15.6326469602
  O        -0.0010528360        1.2818350616        4.2644841960
  O         2.8799183805        1.2827980294        9.9521248650
  O         1.4395196043        3.7789880839       15.6397227430
  O         3.1985046723        1.8467715047        4.2649455001
  O         1.7505813316       -0.6510391343        9.9432519954
  O         0.3126209581        1.8419218063       15.6503483729
  O         3.1700690384       -1.8539365495       12.8005596993
  O         1.7466200783        0.6502207815        1.4137039453
  O         0.3328404758        3.1372143821        7.1071502194
  O        -0.0202891937        3.6726466400       12.7915384581
  O         2.8646797217       -1.2841322024        1.4217147185
  O         1.4351668037        1.1882093666        7.1174517750
  O         1.1086035567        0.6398243705       12.7951831355
  O         3.9923303119        0.6443257966        1.4096699321
  O         2.5512765185        3.1366308099        7.1098061009
 Ca         4.0990578819       -2.2174491711        0.0462096900
 Ca         7.0593484706       -2.2193710000        5.5708249250
 Ca         5.6677520065        0.3233429210       11.2288325422
 Ca         4.1140297592       -2.2167847832        8.5449049746
 Ca         7.1124811385       -2.1899868961       14.0680696949
 Ca         5.5953004036        0.3047621567        2.8202947113
  C         4.0148057870       -2.5737259797        4.2669010102
  C         6.9492677087       -2.4080513129        9.9140366073
  C         5.4815166244        0.1204300183       15.6372804094
  C         4.2474162661       -2.5287308495       12.8004686318
  C         7.2906911820       -2.2120603693        1.3929995696
  C         5.8093955371        0.3223964452        7.0906141957
  O         5.8253603619       -3.1332485259        4.2378266913
  O         8.7229020341       -3.0772378191        9.9538798405
  O         7.3040698826       -0.5642256961       15.6374887734
  O         4.1253000614       -0.9889619475        4.2534245795
  O         7.0202371903       -0.9737946778        9.7857686721
  O         5.5438337504        1.5021507167       15.6227249947
  O         7.5545488163       -0.5632142545        4.3392927623
  O         5.8761077555       -2.9918208427        9.9810069128
  O         4.4413211584       -0.5089646210       15.6459228853
  O         7.4801542729       -4.3396807809       12.6558767962
  O         5.9254717294       -1.5811959132        1.2528441143
  O         4.5626257569        0.9344025478        7.0992795404
  O         4.2344442889        1.2547111328       12.7858149166
  O         6.9556290733       -4.1085375629        1.4190889126
  O         5.5070324335       -1.6042708947        7.1006993685
  O         5.3796589992       -1.7791854368       12.8645558726
  O         8.3243029675       -1.6125994490        1.3945542674
  O         6.8699290550        0.8719490115        7.1173538974
 Ca         0.1374192068        4.6716203337       -0.0137976483
 Ca         3.0615802950        4.6930292507        5.7105724988
 Ca         1.6595405442        7.2548039131       11.5242874948
 Ca         0.1295384249        4.6595486777        8.4854653217
 Ca         3.1140430931        4.7470232263       14.3630186429
 Ca         1.6078292508        7.2229563555        2.9600575326
  C        -0.2201966666        4.7640735973        4.2628975762
  C         2.8450811917        4.6880072484        9.9542639408
  C         1.3881368403        7.2214887641       15.6768846289
  C        -0.0662395390        4.9430974911       12.7915361693
  C         3.1840329058        4.8693761022        1.4409559760
  C         1.7297870879        7.4201518312        7.1386113960
  O         1.2074020920        4.0676508373        4.2766405170
  O         4.0723486749        4.0500135053        9.9704014983
  O         2.6681185929        6.5668557622       15.8065117288
  O         0.1978817940        6.6117338433        4.2924326808
  O         3.1656865527        6.6093687880        9.9561391501
  O         1.6956596126        9.0927160403       15.6404456080
  O         3.2889048529        6.8246902921        4.1905694581
  O         1.7789718422        4.1017453328        9.9487605684
  O         0.3470871935        6.5850993359       15.6126083002
  O         3.2023504277        3.0400663216       12.8065194732
  O         1.3637817035        5.5719956968        1.4299591159
  O        -0.0809268867        8.0785907927        7.1111961928
  O        -0.0178422507        8.6473548662       12.9359896755
  O         3.0909550411        3.4845258248        1.4324463375
  O         1.5933523146        5.9235056508        7.2784641024
  O         1.1490482026        5.5474514902       12.7289218733
  O         4.1900532214        5.5135725382        1.4128306959
  O         2.7660496229        8.0153323527        7.1359868588
 Ca         4.3311709325        2.4997808842        0.0007413301
 Ca         7.2139377082        2.5267170858        5.6671801999
 Ca         5.7533975367        5.0100483422       11.3812301166
 Ca         4.3302228242        2.5015342342        8.5302442186
 Ca         7.2147354651        2.4776745302       14.2105755140
 Ca         5.7954741575        4.9843917910        2.8638767541
  C         4.3211088053        2.4940472942        4.2651555759
  C         7.2200803024        2.4985170700        9.9497769244
  C         5.7741805140        5.0048148326       15.6422448072
  C         4.3773482621        2.5280269290       12.7959118232
  C         7.2136604930        2.4983521405        1.4211272083
  C         5.7705171035        4.9983333443        7.1096988788
  O         5.4414642760        1.8521070075        4.2729046894
  O         8.3301796995        1.8498742059        9.9409767479
  O         6.8951860926        4.3386358618       15.6362920284
  O         4.3274448040        3.7809498146        4.2640596550
  O         7.2031676270        3.8020238006        9.9580130973
  O         5.7657475813        6.2918620115       15.6459890432
  O         7.5041221049        4.3328693749        4.2650160342
  O         6.0745229895        1.8608590013        9.9436658565
  O         4.6492014806        4.3310089048       15.6499770915
  O         7.5130030023        0.6442078006       12.7954945541
  O         6.0752565804        3.1451806939        1.4264382034
  O         4.6353450354        5.6417785930        7.1078896710
  O         4.3137649654        6.1847849411       12.7973377037
  O         7.2028531090        1.1936960355        1.4234054075
  O         5.7615377131        3.6890590440        7.1048347094
  O         5.4434810118        3.1508705847       12.7950979156
  O         8.3352483767        3.1473313103        1.4117372228
  O         6.8947096874        5.6435442000        7.1203432782
     120
 i =       35, E =     -2165.7257348579
 Ca        -0.0135716513       -0.0153251947       -0.0007260311
 Ca         2.8735934059        0.0015013386        5.6857071991
 Ca         1.4233676089        2.4979716417       11.3837416694
 Ca        -0.0199949629       -0.0043501497        8.5318140836
 Ca         2.8752188953       -0.0162567910       14.2079727575
 Ca         1.4375012208        2.4877180163        2.8453484661
  C         0.0323408409        0.0186355386        4.2655186807
  C         2.8658133113       -0.0024192921        9.9537655726
  C         1.4341866560        2.4817295198       15.6379481665
  C         0.0357687386        0.0206588198       12.7960453229
  C         2.8795332307       -0.0016961862        1.4247352448
  C         1.4385395823        2.4951458706        7.1055346424
  O         1.1119936914       -0.6391981214        4.2614347564
  O         3.9897660226       -0.6329661987        9.9481051893
  O         2.5623833341        1.8444622525       15.6321171478
  O         0.0020072815        1.2814001837        4.2656653174
  O         2.8810055957        1.2849777631        9.9523872900
  O         1.4432152997        3.7781469724       15.6383598849
  O         3.1984011159        1.8466542825        4.2649221358
  O         1.7497911453       -0.6515627853        9.9425910516
  O         0.3119914746        1.8415177823       15.6510600961
  O         3.1675636818       -1.8547965928       12.8007878727
  O         1.7458456059        0.6503115147        1.4131320484
  O         0.3320109629        3.1368736643        7.1125758470
  O        -0.0222878958        3.6709111330       12.7913208404
  O         2.8629312435       -1.2836521035        1.4220749351
  O         1.4348316658        1.1875757227        7.1180751800
  O         1.1092995250        0.6402774915       12.7961989973
  O         3.9916623831        0.6452804240        1.4105036726
  O         2.5508461913        3.1355336546        7.1066052230
 Ca         4.0923968370       -2.2110797633        0.0481909290
 Ca         7.0559023790       -2.2136576937        5.5669391222
 Ca         5.6662496778        0.3309848996       11.2241995430
 Ca         4.1074949768       -2.2109129133        8.5463809063
 Ca         7.1142702804       -2.1810070177       14.0604877088
 Ca         5.5915566006        0.3118257668        2.8189065749
  C         4.0114096916       -2.5768249260        4.2670548914
  C         6.9476332380       -2.4014129430        9.9087099772
  C         5.4784283775        0.1291110522       15.6378159640
  C         4.2450040891       -2.5287171716       12.8008732480
  C         7.2885445146       -2.2063398145        1.3887463604
  C         5.8045663208        0.3305933095        7.0896738787
  O         5.8337559729       -3.1365000341        4.2355160004
  O         8.7342830058       -3.0753446901        9.9495621503
  O         7.3142630214       -0.5638994661       15.6368229363
  O         4.1167556102       -0.9811638944        4.2522788017
  O         7.0104062351       -0.9660250836        9.7792178825
  O         5.5337689005        1.5085752051       15.6215135314
  O         7.5568338729       -0.5588372290        4.3428716058
  O         5.8687734302       -2.9853360298        9.9831945794
  O         4.4355429001       -0.5033194602       15.6472821841
  O         7.4772250823       -4.3377553111       12.6500505008
  O         5.9210291499       -1.5686734949        1.2466719548
  O         4.5616361990        0.9462862237        7.0980850109
  O         4.2310156089        1.2572829050       12.7844021693
  O         6.9515162416       -4.1168264466        1.4197711259
  O         5.5028314318       -1.6123313838        7.0985132878
  O         5.3724211685       -1.7692076162       12.8681886618
  O         8.3237608428       -1.6032138913        1.3926723110
  O         6.8680096343        0.8799051969        7.1182198502
 Ca         0.1391750661        4.6630884827       -0.0152226842
 Ca         3.0658565959        4.6863459925        5.7119041030
 Ca         1.6682070545        7.2518048520       11.5318823777
 Ca         0.1317585362        4.6506154942        8.4835373488
 Ca         3.1199440133        4.7419160272       14.3676288532
 Ca         1.6110190435        7.2171290881        2.9639417520
  C        -0.2245370602        4.7626653556        4.2627395211
  C         2.8509640970        4.6811160494        9.9536381583
  C         1.3931358053        7.2167193092       15.6821437209
  C        -0.0674293151        4.9409742413       12.7911300840
  C         3.1887080879        4.8610831118        1.4419479879
  C         1.7336324983        7.4154368054        7.1428954419
  O         1.2098710664        4.0563804942        4.2777913420
  O         4.0729470586        4.0379995865        9.9715638083
  O         2.6698634647        6.5544745021       15.8129110399
  O         0.1992716192        6.6206490981        4.2947302500
  O         3.1700834914        6.6174555682        9.9572133634
  O         1.7017422890        9.1017314429       15.6366697021
  O         3.2938285174        6.8244216299        4.1869958345
  O         1.7805790070        4.0938747577        9.9484857161
  O         0.3489868681        6.5753974611       15.6103573836
  O         3.2027865236        3.0357986307       12.8079364100
  O         1.3545779935        5.5725441683        1.4322389342
  O        -0.0902427695        8.0790732181        7.1105471191
  O        -0.0176253611        8.6436950585       12.9419239020
  O         3.1007565282        3.4776972901        1.4336245820
  O         1.6019293607        5.9133797024        7.2846333623
  O         1.1538816576        5.5364545092       12.7252352717
  O         4.1959697545        5.5079491050        1.4119369010
  O         2.7739095424        8.0101603552        7.1378213488
 Ca         4.3317669153        2.5001280418        0.0008240618
 Ca         7.2148749846        2.5288318852        5.6657084346
 Ca         5.7526999032        5.0113488164       11.3817641067
 Ca         4.3307664334        2.5018998298        8.5301482197
 Ca         7.2154877933        2.4764369039       14.2100258990
 Ca         5.7977608087        4.9841445758        2.8653490458
  C         4.3210681939        2.4940270798        4.2651889010
  C         7.2212342577        2.4988705921        9.9494324119
  C         5.7750395069        5.0057324251       15.6425778087
  C         4.3785469974        2.5287364985       12.7958973848
  C         7.2141312984        2.4984242307        1.4210448540
  C         5.7708328355        4.9987238570        7.1097918144
  O         5.4423447557        1.8524976399        4.2743278143
  O         8.3328336717        1.8496012560        9.9406713999
  O         6.8960391261        4.3385674534       15.6360880816
  O         4.3250302351        3.7796071259        4.2644178235
  O         7.2035079602        3.8028375916        9.9582660032
  O         5.7677769342        6.2932098689       15.6475044652
  O         7.5023645886        4.3318572631        4.2650207635
  O         6.0744790944        1.8625321432        9.9423725868
  O         4.6506469252        4.3301682616       15.6512948413
  O         7.5123043478        0.6442678596       12.7953644285
  O         6.0751078700        3.1453293859        1.4267966188
  O         4.6353123265        5.6420856839        7.1078076515
  O         4.3134440282        6.1841592410       12.7974979680
  O         7.2030876591        1.1935094441        1.4234997770
  O         5.7615744186        3.6888487591        7.1044898891
  O         5.4461292824        3.1514038117       12.7951589848
  O         8.3364223691        3.1478273562        1.4106924727
  O         6.8961852605        5.6446676090        7.1219817488
     120
 i =       36, E =     -2165.9404301833
 Ca        -0.0146427158       -0.0165387887       -0.0006755015
 Ca         2.8730374332        0.0017624005        5.6859890892
 Ca         1.4225265847        2.4980982875       11.3849641400
 Ca        -0.0215551805       -0.0046763312        8.5317870832
 Ca         2.8749336467       -0.0170823474       14.2067256550
 Ca         1.4374600910        2.4870856254        2.8450368696
  C         0.0343631023        0.0197919439        4.2654973822
  C         2.8644868415       -0.0017548724        9.9538598380
  C         1.4340398416        2.4807093661       15.6377484509
  C         0.0375381058        0.0216793584       12.7960390099
  C         2.8791130410       -0.0013836455        1.4248727343
  C         1.4386941300        2.4945844548        7.1053111144
  O         1.1112494710       -0.6434002399        4.2620363219
  O         3.9901377922       -0.6347254068        9.9484486556
  O         2.5623542054        1.8440618739       15.6315747942
  O        -0.0035937422        1.2813332765        4.2639743794
  O         2.8853178310        1.2815248434        9.9532477839
  O         1.4388914761        3.7768963893       15.6382425166
  O         3.1983123683        1.8465437387        4.2648907331
  O         1.7490481552       -0.6520396073        9.9419145761
  O         0.3113604695        1.8411402119       15.6517923243
  O         3.1649934096       -1.8559187150       12.8009629139
  O         1.7450686725        0.6504000856        1.4125146058
  O         0.3303943394        3.1372196263        7.1087273740
  O        -0.0245399876        3.6692604407       12.7911724421
  O         2.8626571910       -1.2836995711        1.4230920755
  O         1.4344547529        1.1869296394        7.1187173273
  O         1.1093932145        0.6408178604       12.7937155303
  O         3.9896531715        0.6440884122        1.4095621963
  O         2.5517796171        3.1403913353        7.1126524150
 Ca         4.0858878472       -2.2048459259        0.0500868134
 Ca         7.0525712288       -2.2081265785        5.5631166258
 Ca         5.6647284230        0.3383537068       11.2198849352
 Ca         4.1008688548       -2.2052144652        8.5479587920
 Ca         7.1160698576       -2.1720416398       14.0526900439
 Ca         5.5879299213        0.3186818604        2.8175356960
  C         4.0082939370       -2.5800464835        4.2672074141
  C         6.9457257984       -2.3946797425        9.9029644793
  C         5.4752910422        0.1380443947       15.6384916216
  C         4.2429164032       -2.5279898272       12.8013550817
  C         7.2861806720       -2.2006448854        1.3842574246
  C         5.7994401850        0.3388157684        7.0886451170
  O         5.8416894526       -3.1398670057        4.2332443943
  O         8.7453922786       -3.0743612745        9.9485750965
  O         7.3232993776       -0.5637513550       15.6359944991
  O         4.1086105898       -0.9737459976        4.2509372377
  O         7.0004989634       -0.9583267597        9.7727866083
  O         5.5235668404        1.5148499377       15.6201031975
  O         7.5593870777       -0.5545589892        4.3463171160
  O         5.8617016317       -2.9789384750        9.9853169195
  O         4.4292948975       -0.4976080568       15.6490983168
  O         7.4736697106       -4.3354012390       12.6438240431
  O         5.9170254365       -1.5564857304        1.2407700635
  O         4.5610517018        0.9581312271        7.0966400799
  O         4.2277344582        1.2600750361       12.7827632021
  O         6.9463316230       -4.1245555810        1.4199486763
  O         5.4979086894       -1.6210885682        7.0966555317
  O         5.3655041972       -1.7592248458       12.8719989337
  O         8.3230856012       -1.5938617813        1.3906566784
  O         6.8657692782        0.8874944500        7.1193399518
 Ca         0.1407573653        4.6545487433       -0.0167777185
 Ca         3.0699962654        4.6798670576        5.7132453012
 Ca         1.6768638493        7.2488420996       11.5396898090
 Ca         0.1339121410        4.6419519423        8.4817463686
 Ca         3.1256066884        4.7369174168       14.3719394351
 Ca         1.6140962528        7.2115176907        2.9677567380
  C        -0.2288454654        4.7615593048        4.2625987982
  C         2.8571832708        4.6739814289        9.9529657289
  C         1.3982732562        7.2118933803       15.6879134349
  C        -0.0678389412        4.9387881747       12.7906413187
  C         3.1932649311        4.8525227793        1.4430604171
  C         1.7373250304        7.4105585866        7.1474405854
  O         1.2121707273        4.0456621539        4.2791300884
  O         4.0733053535        4.0260640777        9.9730082335
  O         2.6715656308        6.5420594269       15.8192950765
  O         0.2003192328        6.6291640648        4.2969852603
  O         3.1748630475        6.6257527054        9.9584301223
  O         1.7075316003        9.1107081252       15.6350456518
  O         3.2988262865        6.8244208928        4.1835650102
  O         1.7826977261        4.0860408392        9.9471509572
  O         0.3508626146        6.5659773722       15.6082218485
  O         3.2035281510        3.0315487419       12.8095767213
  O         1.3446722647        5.5726049556        1.4339440362
  O        -0.0995352158        8.0783531804        7.1103168217
  O        -0.0174550998        8.6392629409       12.9482523987
  O         3.1106882303        3.4712114646        1.4350645806
  O         1.6104746208        5.9037791132        7.2905337549
  O         1.1589256915        5.5256093329       12.7212276648
  O         4.2013893029        5.5022350744        1.4107660760
  O         2.7817032271        8.0048843377        7.1397694454
 Ca         4.3323837021        2.5004680404        0.0008915476
 Ca         7.2158597648        2.5310438189        5.6641660258
 Ca         5.7519540024        5.0126526241       11.3823597758
 Ca         4.3313171210        2.5022856371        8.5300618694
 Ca         7.2162325929        2.4751549578       14.2094198009
 Ca         5.8001560924        4.9838872579        2.8668839168
  C         4.3210288790        2.4939171952        4.2652420432
  C         7.2225197681        2.4991992253        9.9490780597
  C         5.7759519104        5.0066413848       15.6429503130
  C         4.3793936752        2.5292234759       12.7958803927
  C         7.2146444073        2.4984532293        1.4209504525
  C         5.7712361047        4.9991803022        7.1099218613
  O         5.4428329678        1.8513143944        4.2757786190
  O         8.3327105644        1.8483651708        9.9397764764
  O         6.8969341355        4.3385148279       15.6358834529
  O         4.3218664268        3.7745698849        4.2655926406
  O         7.2039063504        3.8036438013        9.9585085179
  O         5.7676708592        6.2944166535       15.6475112164
  O         7.5005306949        4.3308025111        4.2650301275
  O         6.0745602124        1.8643687521        9.9409359928
  O         4.6522844724        4.3293509347       15.6527330758
  O         7.5116397908        0.6443133323       12.7952130618
  O         6.0750037707        3.1454768855        1.4271789686
  O         4.6353483913        5.6423839744        7.1077044414
  O         4.3131345485        6.1835664456       12.7976709238
  O         7.2033223627        1.1933479911        1.4236036858
  O         5.7616247905        3.6886918578        7.1041163462
  O         5.4479144094        3.1538212906       12.7952259652
  O         8.3371883186        3.1494476523        1.4099280200
  O         6.8969076482        5.6453361025        7.1224037405
     120
 i =       37, E =     -2166.1456779146
 Ca        -0.0157903535       -0.0178491717       -0.0006228256
 Ca         2.8724275476        0.0020625602        5.6862962852
 Ca         1.4217405273        2.4982401430       11.3863846428
 Ca        -0.0232612716       -0.0050407917        8.5317628796
 Ca         2.8746719570       -0.0178637702       14.2052973207
 Ca         1.4374397842        2.4863751391        2.8446643085
  C         0.0365890568        0.0208907974        4.2654901429
  C         2.8633880320       -0.0014363941        9.9540103938
  C         1.4338809727        2.4795213486       15.6375359469
  C         0.0394107909        0.0227617527       12.7960473849
  C         2.8784781672       -0.0011064740        1.4250965244
  C         1.4390058898        2.4941657510        7.1051262485
  O         1.1104467112       -0.6425574046        4.2674847844
  O         3.9906862432       -0.6341379354        9.9494765029
  O         2.5622786030        1.8436397364       15.6309923161
  O        -0.0026024224        1.2820204532        4.2637767227
  O         2.8808874395        1.2785044943        9.9468852165
  O         1.4445948626        3.7795381972       15.6360568932
  O         3.1981919086        1.8463269704        4.2648522089
  O         1.7482727669       -0.6525097782        9.9411768422
  O         0.3106828372        1.8407063912       15.6525684868
  O         3.1623060420       -1.8574233122       12.8010485346
  O         1.7442418463        0.6504811493        1.4118320509
  O         0.3332671342        3.1378513591        7.1040897941
  O        -0.0271724394        3.6676897930       12.7911245170
  O         2.8610176109       -1.2831857974        1.4241094742
  O         1.4340477211        1.1863318549        7.1193969129
  O         1.1091257477        0.6399676844       12.7958377191
  O         3.9895965910        0.6427419113        1.4080719114
  O         2.5522066697        3.1401271795        7.1131896828
 Ca         4.0794331923       -2.1986795365        0.0519253346
 Ca         7.0493285942       -2.2027000525        5.5593077938
 Ca         5.6630955931        0.3455726526       11.2158963182
 Ca         4.0940098900       -2.1996501413        8.5496538616
 Ca         7.1179407494       -2.1628621523       14.0445357664
 Ca         5.5843708425        0.3253844242        2.8161582460
  C         4.0053812957       -2.5834831009        4.2673242744
  C         6.9437635519       -2.3875663056        9.8964606647
  C         5.4723684794        0.1473260930       15.6393481543
  C         4.2412393263       -2.5263977202       12.8019604483
  C         7.2834452062       -2.1948898333        1.3793941120
  C         5.7938593777        0.3471599755        7.0874661479
  O         5.8492290515       -3.1431849254        4.2307400842
  O         8.7549702664       -3.0735174086        9.9498900637
  O         7.3315302260       -0.5632437708       15.6351665568
  O         4.1005950593       -0.9664672758        4.2489722732
  O         6.9903069428       -0.9505470470        9.7665373946
  O         5.5127112019        1.5213375348       15.6181898679
  O         7.5621339540       -0.5504075428        4.3496385287
  O         5.8549830003       -2.9726845599        9.9875706804
  O         4.4222169413       -0.4919438184       15.6506295633
  O         7.4690228409       -4.3327702066       12.6370604966
  O         5.9133614104       -1.5445209614        1.2350355941
  O         4.5607523570        0.9705261455        7.0946316218
  O         4.2247348452        1.2632098456       12.7807760165
  O         6.9402241252       -4.1313028185        1.4197734370
  O         5.4931428715       -1.6291021063        7.0957005487
  O         5.3586031369       -1.7496069423       12.8760745733
  O         8.3223904361       -1.5843901271        1.3885897345
  O         6.8631778200        0.8948454504        7.1207940580
 Ca         0.1421232061        4.6458598058       -0.0184565253
 Ca         3.0740228324        4.6735244828        5.7146379724
 Ca         1.6857352405        7.2458728569       11.5478684276
 Ca         0.1360308050        4.6334380217        8.4800768590
 Ca         3.1310793722        4.7319035582       14.3759462944
 Ca         1.6171239080        7.2060749429        2.9715419840
  C        -0.2332311023        4.7607310193        4.2624908412
  C         2.8638634321        4.6668617715        9.9521285584
  C         1.4035602431        7.2066682718       15.6944566422
  C        -0.0672851256        4.9365562692       12.7900393622
  C         3.1977112631        4.8435350808        1.4443787399
  C         1.7408994471        7.4053058051        7.1524186041
  O         1.2144706164        4.0351598638        4.2811036839
  O         4.0734435383        4.0136164130        9.9750404930
  O         2.6732009236        6.5294220460       15.8254418731
  O         0.2012464834        6.6373205623        4.2994788590
  O         3.1794184500        6.6326169639        9.9596908774
  O         1.7133702712        9.1184475607       15.6346607642
  O         3.3038316418        6.8246663744        4.1802752803
  O         1.7846381541        4.0770713080        9.9454134667
  O         0.3528227745        6.5570351706       15.6060225985
  O         3.2046142336        3.0273219138       12.8115465606
  O         1.3354214292        5.5723235401        1.4346643847
  O        -0.1083659050        8.0764581044        7.1103845197
  O        -0.0176645331        8.6337487909       12.9550087344
  O         3.1212195125        3.4646381499        1.4370866606
  O         1.6190226560        5.8946550175        7.2962601088
  O         1.1637407523        5.5147736897       12.7169559734
  O         4.2064358514        5.4962992330        1.4092307368
  O         2.7895758875        7.9995357855        7.1417336422
 Ca         4.3330225438        2.5008099550        0.0009657160
 Ca         7.2169133432        2.5334405146        5.6624972668
 Ca         5.7511494920        5.0140062642       11.3830423234
 Ca         4.3319173338        2.5026844800        8.5299790278
 Ca         7.2169769098        2.4738122868       14.2087225278
 Ca         5.8027399700        4.9835967309        2.8685429299
  C         4.3210025033        2.4933850039        4.2653375015
  C         7.2238451340        2.4995592505        9.9486834026
  C         5.7769484332        5.0076076352       15.6433564395
  C         4.3801556450        2.5297176039       12.7958645975
  C         7.2152301026        2.4984834977        1.4208376682
  C         5.7717033566        4.9997403269        7.1100800923
  O         5.4433594613        1.8512758812        4.2774169490
  O         8.3337746091        1.8480229856        9.9385317889
  O         6.8978889141        4.3385183694       15.6356805869
  O         4.3239076156        3.7751583697        4.2639472545
  O         7.2044117341        3.8044536243        9.9587460639
  O         5.7679543662        6.2949715943       15.6480006032
  O         7.4985448091        4.3296802261        4.2650394500
  O         6.0747675872        1.8664703886        9.9392897325
  O         4.6542094255        4.3285435939       15.6543721642
  O         7.5110021618        0.6443244224       12.7950193117
  O         6.0749362104        3.1456084229        1.4276023768
  O         4.6354679444        5.6426793842        7.1075860147
  O         4.3128090818        6.1830208464       12.7978697635
  O         7.2035847391        1.1932463539        1.4237124511
  O         5.7616939776        3.6885911318        7.1037034772
  O         5.4504437948        3.1531716952       12.7958233867
  O         8.3395528413        3.1507882851        1.4086447790
  O         6.8973863456        5.6460196942        7.1226484332
     120
 i =       38, E =     -2166.3421807276
 Ca        -0.0169747104       -0.0192087285       -0.0005792560
 Ca         2.8718051287        0.0024055095        5.6866801750
 Ca         1.4210208013        2.4983808276       11.3879136249
 Ca        -0.0250242928       -0.0054206731        8.5317455144
 Ca         2.8744547076       -0.0186066799       14.2037556119
 Ca         1.4374135635        2.4856536582        2.8442748499
  C         0.0387998532        0.0221145959        4.2655023289
  C         2.8623947268       -0.0015004920        9.9540899783
  C         1.4338055295        2.4785379361       15.6372861706
  C         0.0412419768        0.0238174863       12.7960357351
  C         2.8778576589       -0.0008779872        1.4253369370
  C         1.4392538655        2.4938373925        7.1048961452
  O         1.1080756056       -0.6400567610        4.2632290801
  O         3.9901772813       -0.6341316296        9.9496198814
  O         2.5621400610        1.8432026333       15.6304180267
  O         0.0020066946        1.2816679208        4.2663196968
  O         2.8799195695        1.2787427233        9.9479306624
  O         1.4414128230        3.7781887405       15.6378924476
  O         3.1980604955        1.8461046561        4.2648143225
  O         1.7474567132       -0.6530794570        9.9404388713
  O         0.3100038683        1.8403429821       15.6533729156
  O         3.1595797461       -1.8591587099       12.8011056428
  O         1.7434155601        0.6505546384        1.4111347689
  O         0.3319057161        3.1336776954        7.1046577122
  O        -0.0300186924        3.6661921147       12.7911048531
  O         2.8588821304       -1.2829297201        1.4248540040
  O         1.4336156742        1.1857430667        7.1201037175
  O         1.1090685209        0.6412976523       12.7926615641
  O         3.9891860046        0.6434393409        1.4062813497
  O         2.5516604258        3.1414809666        7.1121814906
 Ca         4.0730634491       -2.1924826783        0.0536636991
 Ca         7.0460537775       -2.1973511330        5.5554935018
 Ca         5.6613403274        0.3527961177       11.2121476408
 Ca         4.0869865767       -2.1941049714        8.5514588733
 Ca         7.1198412755       -2.1535994558       14.0362709780
 Ca         5.5808106750        0.3321108264        2.8147181932
  C         4.0023072318       -2.5870872551        4.2674479457
  C         6.9416493860       -2.3802739543        9.8894155784
  C         5.4695721371        0.1569656599       15.6403654957
  C         4.2398091709       -2.5245856996       12.8026387587
  C         7.2806995633       -2.1888414379        1.3743510234
  C         5.7880467051        0.3556327281        7.0862931776
  O         5.8567751146       -3.1465056856        4.2280985702
  O         8.7629955610       -3.0727387265        9.9520757815
  O         7.3393623627       -0.5624799666       15.6338239868
  O         4.0918907072       -0.9589306454        4.2463096538
  O         6.9798415761       -0.9428725928        9.7606610138
  O         5.5018539477        1.5277605696       15.6162356182
  O         7.5648604947       -0.5463224866        4.3529547890
  O         5.8487193614       -2.9666398897        9.9899536191
  O         4.4158813319       -0.4869886541       15.6515294373
  O         7.4636784954       -4.3303580285       12.6303905118
  O         5.9096929852       -1.5324544647        1.2295892467
  O         4.5602089989        0.9830101072        7.0924408765
  O         4.2218969775        1.2663750292       12.7785051863
  O         6.9343674065       -4.1376742757        1.4196206270
  O         5.4888835872       -1.6360109642        7.0949079244
  O         5.3512880999       -1.7404633099       12.8804191714
  O         8.3214915833       -1.5749632919        1.3865996949
  O         6.8604991796        0.9023407513        7.1224222270
 Ca         0.1433989254        4.6369858389       -0.0202760035
 Ca         3.0780682572        4.6671537597        5.7160860484
 Ca         1.6946999942        7.2429143397       11.5561398159
 Ca         0.1382280707        4.6249389504        8.4784861966
 Ca         3.1365096258        4.7267900288       14.3797049293
 Ca         1.6201446267        7.2005790725        2.9753459467
  C        -0.2377986875        4.7598575835        4.2623439806
  C         2.8708929778        4.6596781063        9.9511402638
  C         1.4089077425        7.2012227446       15.7014947200
  C        -0.0664086514        4.9344341920       12.7893892018
  C         3.2021718407        4.8343083347        1.4457451377
  C         1.7447371575        7.3998384259        7.1576623562
  O         1.2167910887        4.0238869595        4.2838372329
  O         4.0735440503        4.0011008415        9.9771045096
  O         2.6746787652        6.5165504533       15.8312094650
  O         0.2021568709        6.6455960327        4.3021119353
  O         3.1841085376        6.6388016563        9.9612554984
  O         1.7186379749        9.1248839639       15.6346204087
  O         3.3087658849        6.8249921517        4.1769602624
  O         1.7860509905        4.0689197470        9.9441809009
  O         0.3548949662        6.5486365579       15.6036668131
  O         3.2058725811        3.0232098150       12.8137458221
  O         1.3273907271        5.5719234560        1.4352045941
  O        -0.1167355185        8.0747028137        7.1103659672
  O        -0.0183401583        8.6278146391       12.9615896331
  O         3.1317328672        3.4578664382        1.4392714049
  O         1.6276334256        5.8855726014        7.3016939497
  O         1.1679365880        5.5037930231       12.7125871110
  O         4.2116054729        5.4901751312        1.4074946329
  O         2.7972962838        7.9940787523        7.1435860524
 Ca         4.3336779538        2.5011564037        0.0010176114
 Ca         7.2180093594        2.5358916068        5.6607879314
 Ca         5.7503241048        5.0153441810       11.3837842965
 Ca         4.3325489636        2.5031106138        8.5299027865
 Ca         7.2177048425        2.4724517958       14.2079759820
 Ca         5.8053953040        4.9833041494        2.8702609466
  C         4.3209268307        2.4928584467        4.2654238335
  C         7.2251217868        2.4999888596        9.9482606743
  C         5.7779722389        5.0084771723       15.6437675232
  C         4.3807267625        2.5300640254       12.7958646699
  C         7.2159945007        2.4986326532        1.4207091150
  C         5.7721444283        5.0003007453        7.1102277554
  O         5.4442273616        1.8517160971        4.2789331794
  O         8.3354516188        1.8474792943        9.9378175775
  O         6.8988927114        4.3385447861       15.6354831999
  O         4.3295813280        3.7844057407        4.2651561433
  O         7.2049601010        3.8052889932        9.9589891216
  O         5.7691424858        6.2965807714       15.6493017760
  O         7.4964937289        4.3285512589        4.2650372434
  O         6.0750499151        1.8686662826        9.9375551549
  O         4.6562484922        4.3277392553       15.6561012164
  O         7.5103879217        0.6442925654       12.7948106862
  O         6.0749320522        3.1457237208        1.4280552187
  O         4.6355832596        5.6429948302        7.1074691527
  O         4.3124609987        6.1825086016       12.7980886791
  O         7.2038922166        1.1932051123        1.4238281574
  O         5.7617668765        3.6885001575        7.1032692767
  O         5.4521558269        3.1548276224       12.7956361795
  O         8.3404812036        3.1507599473        1.4075063058
  O         6.8989892051        5.6470349763        7.1243489695
     120
 i =       39, E =     -2166.5312335080
 Ca        -0.0181922716       -0.0206314171       -0.0005326349
 Ca         2.8711288557        0.0027581090        5.6871164812
 Ca         1.4203841815        2.4985456849       11.3895775574
 Ca        -0.0268544467       -0.0058037942        8.5317234262
 Ca         2.8742686927       -0.0192912572       14.2020527418
 Ca         1.4373717155        2.4849073696        2.8438288872
  C         0.0408132289        0.0235672402        4.2655036208
  C         2.8613322040       -0.0016252196        9.9541697832
  C         1.4337632864        2.4774914925       15.6370313767
  C         0.0430979074        0.0248934985       12.7960789808
  C         2.8771945285       -0.0006238167        1.4255775394
  C         1.4394576837        2.4934719991        7.1046261645
  O         1.1126909594       -0.6439863987        4.2658060548
  O         3.9904740908       -0.6337138534        9.9495092119
  O         2.5619432448        1.8427521888       15.6298267219
  O        -0.0021218864        1.2815898927        4.2636828274
  O         2.8819515484        1.2807206160        9.9513751287
  O         1.4415300515        3.7762923813       15.6412478503
  O         3.1980728837        1.8460886717        4.2647672208
  O         1.7465925593       -0.6537247471        9.9396679726
  O         0.3092871626        1.8399568573       15.6542041066
  O         3.1567907131       -1.8612507749       12.8011569695
  O         1.7425717527        0.6506357159        1.4104243166
  O         0.3311296447        3.1340616142        7.1073837425
  O        -0.0332067073        3.6648313694       12.7910962145
  O         2.8570075770       -1.2831176499        1.4260078457
  O         1.4332393429        1.1851458378        7.1208495911
  O         1.1088369074        0.6389381058       12.7975713507
  O         3.9887765302        0.6455234713        1.4045050947
  O         2.5528329364        3.1390782754        7.1103332384
 Ca         4.0668738482       -2.1863669340        0.0552925336
 Ca         7.0427674299       -2.1921615241        5.5516943084
 Ca         5.6594472031        0.3598798156       11.2087411589
 Ca         4.0798709918       -2.1887217252        8.5533192600
 Ca         7.1219070547       -2.1444225478       14.0278967411
 Ca         5.5773124156        0.3387487944        2.8131771164
  C         3.9993329661       -2.5907995502        4.2675960187
  C         6.9395828755       -2.3725530097        9.8815525433
  C         5.4665703740        0.1669627132       15.6417212703
  C         4.2386116266       -2.5225267153       12.8034127223
  C         7.2777406788       -2.1825581789        1.3690320685
  C         5.7819102108        0.3641920752        7.0852378669
  O         5.8642029353       -3.1499341920        4.2252803630
  O         8.7698931396       -3.0719624589        9.9539586409
  O         7.3473057398       -0.5613346975       15.6320284648
  O         4.0824681430       -0.9503310131        4.2438097586
  O         6.9688600492       -0.9354362443        9.7548392359
  O         5.4911541072        1.5340709529       15.6142530322
  O         7.5676682278       -0.5421585252        4.3563790207
  O         5.8428645093       -2.9607187365        9.9926572458
  O         4.4112072989       -0.4830691982       15.6519668929
  O         7.4577524121       -4.3281742968       12.6240750260
  O         5.9060039499       -1.5198858890        1.2246458856
  O         4.5592028256        0.9957549786        7.0903661873
  O         4.2193426182        1.2696737317       12.7757982086
  O         6.9296802551       -4.1439710915        1.4197552347
  O         5.4856416019       -1.6420250612        7.0939944243
  O         5.3430658262       -1.7309583773       12.8852437581
  O         8.3205332855       -1.5659273510        1.3846745109
  O         6.8579192240        0.9100686064        7.1238959764
 Ca         0.1444555556        4.6281135403       -0.0221386593
 Ca         3.0820926964        4.6609101567        5.7175839781
 Ca         1.7036814724        7.2401393389       11.5645161260
 Ca         0.1404636009        4.6165871525        8.4769785720
 Ca         3.1417322785        4.7216307196       14.3831148603
 Ca         1.6230116854        7.1951604124        2.9791042061
  C        -0.2424429429        4.7591047346        4.2621688020
  C         2.8780167337        4.6521879346        9.9497076786
  C         1.4144900307        7.1954287976       15.7092629503
  C        -0.0651978416        4.9323811113       12.7886638011
  C         3.2065470026        4.8247750696        1.4470591133
  C         1.7486908374        7.3940200001        7.1632769196
  O         1.2196248406        4.0114582346        4.2864220558
  O         4.0736216698        3.9886603831        9.9790305426
  O         2.6758580025        6.5032168864       15.8370547328
  O         0.2029521212        6.6538091865        4.3049308109
  O         3.1889121566        6.6446173106        9.9632637857
  O         1.7230776251        9.1304560523       15.6339494560
  O         3.3137664922        6.8253668499        4.1735544399
  O         1.7870189676        4.0622877528        9.9435734189
  O         0.3570933378        6.5406885775       15.6009232813
  O         3.2073941224        3.0192502692       12.8163226166
  O         1.3204056894        5.5720682054        1.4359070407
  O        -0.1244591657        8.0739242753        7.1100732423
  O        -0.0193834472        8.6215329805       12.9678042940
  O         3.1422166877        3.4506687614        1.4413467987
  O         1.6366774303        5.8762623498        7.3065842964
  O         1.1718964307        5.4918425449       12.7078764513
  O         4.2170777869        5.4840406251        1.4059228220
  O         2.8046201745        7.9887448733        7.1453222508
 Ca         4.3343538899        2.5015199261        0.0010640317
 Ca         7.2191639905        2.5384404018        5.6589871382
 Ca         5.7494733762        5.0166673877       11.3845916377
 Ca         4.3331898951        2.5035642772        8.5298332279
 Ca         7.2183982692        2.4710818294       14.2071721164
 Ca         5.8081505446        4.9830317700        2.8720546864
  C         4.3209222639        2.4931180046        4.2655241391
  C         7.2264019261        2.5004757542        9.9478015226
  C         5.7790572056        5.0093464550       15.6442109491
  C         4.3810656788        2.5302850474       12.7958648728
  C         7.2168416347        2.4988316515        1.4205636794
  C         5.7726060986        5.0009033740        7.1103798313
  O         5.4434842770        1.8508825749        4.2804532129
  O         8.3362123785        1.8475397129        9.9364983363
  O         6.8999335962        4.3386108917       15.6352760022
  O         4.3298702575        3.7894737226        4.2642896069
  O         7.2055741258        3.8061327465        9.9592409255
  O         5.7682964547        6.2975868111       15.6503125666
  O         7.4944154448        4.3273728006        4.2650367918
  O         6.0754529141        1.8709751655        9.9357101227
  O         4.6584467432        4.3269935384       15.6579273470
  O         7.5097924123        0.6441879115       12.7945754732
  O         6.0749921007        3.1458185698        1.4285362167
  O         4.6357399813        5.6433361410        7.1073694646
  O         4.3120649295        6.1820410277       12.7983227553
  O         7.2042467437        1.1931960127        1.4239451058
  O         5.7618709418        3.6884655665        7.1028171011
  O         5.4533761205        3.1570923238       12.7957280076
  O         8.3412383933        3.1504575339        1.4064657254
  O         6.9006034427        5.6471320827        7.1258172822
     120
 i =       40, E =     -2166.7103495101
 Ca        -0.0194336877       -0.0220858862       -0.0004939924
 Ca         2.8704092112        0.0031180259        5.6876005840
 Ca         1.4198205868        2.4987164423       11.3913688592
 Ca        -0.0287375874       -0.0061790320        8.5317027165
 Ca         2.8741603666       -0.0199235970       14.2002553127
 Ca         1.4373401019        2.4841112709        2.8433226574
  C         0.0432434130        0.0247792530        4.2655223987
  C         2.8603246888       -0.0013717790        9.9543240469
  C         1.4337341738        2.4762604264       15.6368154513
  C         0.0448523074        0.0258991538       12.7960536840
  C         2.8765236872       -0.0002817393        1.4258263123
  C         1.4395324897        2.4930047308        7.1043733484
  O         1.1112534955       -0.6437567158        4.2677539517
  O         3.9894797003       -0.6348513512        9.9494817853
  O         2.5616984944        1.8422960681       15.6292160766
  O        -0.0020545518        1.2808609158        4.2654419895
  O         2.8857733365        1.2853401768        9.9572135248
  O         1.4423258252        3.7790975327       15.6356537825
  O         3.1981583398        1.8462224206        4.2647124811
  O         1.7457762911       -0.6543126360        9.9388578255
  O         0.3085349000        1.8395266815       15.6550493179
  O         3.1538715638       -1.8636816259       12.8011907105
  O         1.7417174668        0.6507085738        1.4096986138
  O         0.3335465117        3.1389241837        7.1070996316
  O        -0.0367673503        3.6635485920       12.7911145171
  O         2.8573093758       -1.2836834293        1.4273626693
  O         1.4327894761        1.1845589487        7.1216103174
  O         1.1067260625        0.6390926642       12.7947309231
  O         3.9880987236        0.6468105356        1.4028808335
  O         2.5504190607        3.1342587671        7.1069155240
 Ca         4.0609519068       -2.1804802549        0.0568016089
 Ca         7.0395637876       -2.1872600953        5.5479228360
 Ca         5.6575534915        0.3666819645       11.2056301787
 Ca         4.0728079298       -2.1836362773        8.5551835721
 Ca         7.1241400734       -2.1355039580       14.0194853805
 Ca         5.5739528374        0.3451520761        2.8115437848
  C         3.9965903637       -2.5945863009        4.2677775263
  C         6.9376380541       -2.3644970894        9.8730523681
  C         5.4635035825        0.1771162002       15.6433819909
  C         4.2375729028       -2.5202153834       12.8042580325
  C         7.2745648444       -2.1761660088        1.3633446822
  C         5.7755759235        0.3728529226        7.0843896152
  O         5.8713942725       -3.1536724360        4.2224844564
  O         8.7764026498       -3.0717319407        9.9565142002
  O         7.3553493243       -0.5601658636       15.6298249550
  O         4.0736490208       -0.9416998495        4.2420236954
  O         6.9576946200       -0.9283874176        9.7489175705
  O         5.4807647525        1.5400367098       15.6119843507
  O         7.5706536598       -0.5379422029        4.3598331798
  O         5.8372909766       -2.9548084446        9.9955528420
  O         4.4062222574       -0.4782031547       15.6525051096
  O         7.4516033108       -4.3259668779       12.6180354727
  O         5.9024598006       -1.5070537784        1.2193971278
  O         4.5580081427        1.0075554280        7.0883404270
  O         4.2169773876        1.2732135230       12.7727745302
  O         6.9258431569       -4.1500730501        1.4199951770
  O         5.4826108572       -1.6482298804        7.0927913546
  O         5.3348554619       -1.7206838624       12.8900215074
  O         8.3194819234       -1.5573072157        1.3827698996
  O         6.8554535820        0.9175883256        7.1249250707
 Ca         0.1452529386        4.6194754676       -0.0239800777
 Ca         3.0859602541        4.6549552000        5.7191519329
 Ca         1.7125363509        7.2376048925       11.5729290328
 Ca         0.1426013974        4.6086657836        8.4756664908
 Ca         3.1466859397        4.7165950144       14.3862272399
 Ca         1.6256484552        7.1899329835        2.9828403373
  C        -0.2470117539        4.7586122636        4.2619730397
  C         2.8851707195        4.6444957330        9.9479057702
  C         1.4205383092        7.1896449119       15.7176116150
  C        -0.0637082691        4.9303307837       12.7878701910
  C         3.2108571282        4.8149893182        1.4482013674
  C         1.7526425248        7.3880006704        7.1692937593
  O         1.2226884368        3.9994456584        4.2882347751
  O         4.0735833792        3.9765682814        9.9812042835
  O         2.6763100079        6.4900685436       15.8428023941
  O         0.2033024109        6.6619436886        4.3077312745
  O         3.1945664318        6.6519975988        9.9657539996
  O         1.7267404776        9.1358911519       15.6333731533
  O         3.3188866222        6.8258709509        4.1701238075
  O         1.7886601263        4.0562748201        9.9428930384
  O         0.3594844731        6.5328543893       15.5980338886
  O         3.2091512356        3.0153377192       12.8191750376
  O         1.3133222743        5.5724598965        1.4368331360
  O        -0.1316387881        8.0736936702        7.1096531431
  O        -0.0204981513        8.6150127973       12.9738056365
  O         3.1518594685        3.4437893862        1.4434169571
  O         1.6460899747        5.8668099975        7.3118481852
  O         1.1766057362        5.4795582361       12.7031259095
  O         4.2224113705        5.4781863122        1.4047695414
  O         2.8115273651        7.9834872465        7.1470044274
 Ca         4.3350658408        2.5018979600        0.0010684362
 Ca         7.2203646513        2.5410654145        5.6571014230
 Ca         5.7485877679        5.0179621655       11.3854464436
 Ca         4.3338425624        2.5040566808        8.5298035492
 Ca         7.2190502049        2.4696930307       14.2063091603
 Ca         5.8109940619        4.9827894377        2.8739323188
  C         4.3208847638        2.4938822067        4.2656164733
  C         7.2276470119        2.5010082054        9.9472977656
  C         5.7801450154        5.0101607648       15.6446935904
  C         4.3811568870        2.5303946399       12.7958585982
  C         7.2176416014        2.4989783113        1.4204157344
  C         5.7731331257        5.0015066956        7.1105564859
  O         5.4434000411        1.8501436250        4.2825473036
  O         8.3380184197        1.8481648628        9.9377708684
  O         6.9010008883        4.3387261684       15.6350611163
  O         4.3300297477        3.7884974963        4.2623356076
  O         7.2062308614        3.8070002744        9.9595056102
  O         5.7692165908        6.3000376253       15.6500287666
  O         7.4922755691        4.3261367926        4.2650458228
  O         6.0759532681        1.8733545224        9.9337980274
  O         4.6607478899        4.3262771043       15.6598107832
  O         7.5091977725        0.6440424899       12.7943400945
  O         6.0750814313        3.1459064636        1.4290399824
  O         4.6359725977        5.6436999154        7.1072768206
  O         4.3116269825        6.1816187747       12.7985883928
  O         7.2046159438        1.1931723093        1.4240667440
  O         5.7619740752        3.6884718219        7.1023369730
  O         5.4556376570        3.1578465032       12.7958076419
  O         8.3419980587        3.1513010104        1.4051889259
  O         6.9013855523        5.6489704985        7.1270116893
     120
 i =       41, E =     -2166.8825363032
 Ca        -0.0207362158       -0.0236099582       -0.0004858320
 Ca         2.8696112787        0.0035073885        5.6881291329
 Ca         1.4193473155        2.4989291192       11.3933394866
 Ca        -0.0307032728       -0.0065722156        8.5317028731
 Ca         2.8741133765       -0.0204839755       14.1982712707
 Ca         1.4372960594        2.4832227866        2.8427764948
  C         0.0458546669        0.0258561168        4.2655345189
  C         2.8593339378       -0.0005257055        9.9546121522
  C         1.4337307617        2.4751275017       15.6365551689
  C         0.0464407012        0.0268140147       12.7960459020
  C         2.8758927387        0.0000538546        1.4261011770
  C         1.4394831550        2.4924193971        7.1040699220
  O         1.1101988067       -0.6417869244        4.2677355784
  O         3.9882043493       -0.6349863411        9.9502699487
  O         2.5613640407        1.8418423623       15.6286076071
  O         0.0046666714        1.2841388215        4.2639395009
  O         2.8859761789        1.2869210892        9.9574130879
  O         1.4422086276        3.7779688008       15.6380036540
  O         3.1982659629        1.8464150797        4.2646424522
  O         1.7449940458       -0.6547791083        9.9379639748
  O         0.3077641352        1.8391033441       15.6559486818
  O         3.1506526124       -1.8665231418       12.8011330255
  O         1.7408467317        0.6507199746        1.4089351554
  O         0.3306486881        3.1342132763        7.1096207319
  O        -0.0408670276        3.6622316438       12.7912420144
  O         2.8543269219       -1.2828568619        1.4281484495
  O         1.4322432218        1.1839225384        7.1224336105
  O         1.1053094384        0.6383155955       12.7950311311
  O         3.9867149754        0.6467885525        1.4024556806
  O         2.5470796429        3.1363211783        7.1099184769
 Ca         4.0552717926       -2.1746437325        0.0580861999
 Ca         7.0362906898       -2.1824504498        5.5440987000
 Ca         5.6554902559        0.3734241170       11.2028495379
 Ca         4.0655467656       -2.1786634855        8.5570831733
 Ca         7.1262782298       -2.1264188224       14.0108918696
 Ca         5.5705842883        0.3515339607        2.8098003281
  C         3.9939948575       -2.5985705573        4.2680023728
  C         6.9355709121       -2.3558586471        9.8637104912
  C         5.4603219642        0.1874117203       15.6453237102
  C         4.2368415133       -2.5174824350       12.8051793857
  C         7.2710743600       -2.1694079503        1.3569889371
  C         5.7689782645        0.3819176292        7.0838618826
  O         5.8785294810       -3.1576440133        4.2197356569
  O         8.7829336286       -3.0711396567        9.9589368125
  O         7.3631253336       -0.5589154567       15.6276687886
  O         4.0654222634       -0.9331424914        4.2406377430
  O         6.9463193499       -0.9219996593        9.7425799885
  O         5.4703587068        1.5459989171       15.6094117777
  O         7.5739009816       -0.5336432268        4.3633091930
  O         5.8317233497       -2.9486986435        9.9985885599
  O         4.4018332899       -0.4736090890       15.6531437676
  O         7.4449985455       -4.3236558926       12.6120497089
  O         5.8995346519       -1.4943406166        1.2136868237
  O         4.5568505792        1.0189127662        7.0861279026
  O         4.2148487207        1.2771052845       12.7694360337
  O         6.9226343471       -4.1558210427        1.4203586737
  O         5.4801495827       -1.6540579747        7.0910888176
  O         5.3271240786       -1.7099632850       12.8948434608
  O         8.3183392838       -1.5490602222        1.3809456628
  O         6.8530840379        0.9246171040        7.1254881618
 Ca         0.1458754703        4.6107190131       -0.0258927452
 Ca         3.0897993544        4.6490297367        5.7208056835
 Ca         1.7215069340        7.2348671710       11.5815048228
 Ca         0.1447861058        4.6010216076        8.4746271788
 Ca         3.1515087508        4.7114631026       14.3889863468
 Ca         1.6281231969        7.1847219147        2.9866186357
  C        -0.2516753227        4.7583351541        4.2617471885
  C         2.8923695935        4.6366041983        9.9457630627
  C         1.4270891486        7.1834944107       15.7267402982
  C        -0.0617061709        4.9283242201       12.7869989339
  C         3.2154024555        4.8047787825        1.4490735733
  C         1.7567181170        7.3815566087        7.1760292458
  O         1.2259168678        3.9879611621        4.2895753923
  O         4.0735111421        3.9644572226        9.9835524915
  O         2.6760705896        6.4770741058       15.8490416213
  O         0.2034107175        6.6701076022        4.3105083665
  O         3.1989412571        6.6580579762        9.9686157615
  O         1.7305473695        9.1412431818       15.6320989617
  O         3.3242070443        6.8265420075        4.1666943422
  O         1.7903770255        4.0505835859        9.9422539518
  O         0.3619890995        6.5249329772       15.5949861638
  O         3.2112875925        3.0115147320       12.8223330919
  O         1.3070284765        5.5732253989        1.4383054198
  O        -0.1382417576        8.0738212912        7.1090812874
  O        -0.0217480571        8.6080027398       12.9797989823
  O         3.1611616745        3.4371324783        1.4456931630
  O         1.6557217014        5.8578859353        7.3176734452
  O         1.1819940587        5.4675706079       12.6982097277
  O         4.2273744830        5.4726447789        1.4040562216
  O         2.8180626947        7.9783552284        7.1485770806
 Ca         4.3358490731        2.5022773951        0.0009971806
 Ca         7.2216424619        2.5438525979        5.6550477619
 Ca         5.7476364154        5.0192342053       11.3864005344
 Ca         4.3344998818        2.5046137207        8.5298614523
 Ca         7.2196574511        2.4682550267       14.2053462273
 Ca         5.8140181854        4.9825482073        2.8759515878
  C         4.3209206125        2.4945250007        4.2657059934
  C         7.2289279844        2.5016142937        9.9468180920
  C         5.7812769544        5.0110916266       15.6451860042
  C         4.3809365800        2.5303188991       12.7958442358
  C         7.2184695999        2.4990972050        1.4202481310
  C         5.7737565482        5.0021973740        7.1107637558
  O         5.4446665472        1.8522311384        4.2841327473
  O         8.3401881123        1.8479343767        9.9368050286
  O         6.9021110955        4.3389339266       15.6348585275
  O         4.3310847986        3.7846835823        4.2583932019
  O         7.2069567186        3.8079171699        9.9597455625
  O         5.7710412989        6.3012848271       15.6515404503
  O         7.4900055464        4.3248109303        4.2650632118
  O         6.0766282976        1.8758607004        9.9317261290
  O         4.6632573648        4.3256409035       15.6618307745
  O         7.5086095604        0.6438269342       12.7940653672
  O         6.0752068967        3.1459915767        1.4295917784
  O         4.6362566256        5.6440801966        7.1071761735
  O         4.3111283966        6.1812347203       12.7988922575
  O         7.2050285383        1.1931638837        1.4241987960
  O         5.7621053701        3.6885439321        7.1018093673
  O         5.4580774598        3.1593695938       12.7958700435
  O         8.3432074584        3.1526607912        1.4038830843
  O         6.9023639849        5.6499217372        7.1282140866
     120
 i =       42, E =     -2167.0465586436
 Ca        -0.0221004148       -0.0252213506       -0.0004127189
 Ca         2.8687160138        0.0039511850        5.6886701609
 Ca         1.4188275816        2.4991291484       11.3954064185
 Ca        -0.0327820118       -0.0069747099        8.5316392040
 Ca         2.8740182162       -0.0210748794       14.1961803879
 Ca         1.4372470438        2.4822342616        2.8421907624
  C         0.0483510775        0.0274146687        4.2655130996
  C         2.8582740759        0.0004267190        9.9549332523
  C         1.4336775965        2.4740324632       15.6362607644
  C         0.0478294124        0.0276200326       12.7960476599
  C         2.8750824408        0.0004712826        1.4264251054
  C         1.4391664535        2.4916709962        7.1038050107
  O         1.1083196034       -0.6382878227        4.2574193840
  O         3.9876007675       -0.6344390633        9.9508387765
  O         2.5609781605        1.8413448930       15.6279349862
  O         0.0011332006        1.2855172493        4.2638089488
  O         2.8848007080        1.2877795021        9.9563955711
  O         1.4427019853        3.7768754230       15.6403476844
  O         3.1983067548        1.8464714582        4.2645963025
  O         1.7442151149       -0.6551665070        9.9370165070
  O         0.3070053195        1.8386793987       15.6568938248
  O         3.1470602651       -1.8694146495       12.8011033721
  O         1.7399376999        0.6507253710        1.4080818873
  O         0.3305050202        3.1371995871        7.1060561019
  O        -0.0451952660        3.6605984855       12.7913711612
  O         2.8519071475       -1.2820847977        1.4295634349
  O         1.4316602515        1.1832838690        7.1233108179
  O         1.1025100063        0.6366963797       12.7946211150
  O         3.9848750007        0.6457244761        1.4013041582
  O         2.5517876374        3.1378401307        7.1084404780
 Ca         4.0497814770       -2.1690050115        0.0592427213
 Ca         7.0330370017       -2.1778481482        5.5403605191
 Ca         5.6534941154        0.3799817157       11.2001586825
 Ca         4.0582076233       -2.1739374280        8.5588988734
 Ca         7.1288725202       -2.1170977968       14.0026066229
 Ca         5.5672911799        0.3577844601        2.8081014296
  C         3.9916523519       -2.6027722969        4.2682353804
  C         6.9336697618       -2.3466146983        9.8534722201
  C         5.4573081245        0.1979503565       15.6475373716
  C         4.2362293165       -2.5153206154       12.8060486668
  C         7.2671672820       -2.1623649022        1.3498212814
  C         5.7621453250        0.3913565874        7.0835693136
  O         5.8856828060       -3.1619992240        4.2168270615
  O         8.7893468895       -3.0698476094        9.9609335851
  O         7.3711218851       -0.5582835826       15.6247551418
  O         4.0574604669       -0.9248787655        4.2388451571
  O         6.9346967113       -0.9165012157        9.7361322966
  O         5.4591637027        1.5521485446       15.6067626113
  O         7.5772933965       -0.5292604664        4.3667182177
  O         5.8261307583       -2.9423144045       10.0019334476
  O         4.3983316867       -0.4698028990       15.6539689974
  O         7.4384863517       -4.3215037002       12.6060783858
  O         5.8974108294       -1.4822390160        1.2077173437
  O         4.5558873668        1.0306246094        7.0835889144
  O         4.2128437457        1.2806422836       12.7663153180
  O         6.9201216205       -4.1613732815        1.4209353105
  O         5.4778547929       -1.6598565165        7.0886768373
  O         5.3207222782       -1.7008967759       12.8992364907
  O         8.3170755479       -1.5410878949        1.3792269890
  O         6.8504600222        0.9307839655        7.1259471273
 Ca         0.1462367477        4.6020104169       -0.0277347966
 Ca         3.0935955304        4.6431905451        5.7224141485
 Ca         1.7309098772        7.2324207179       11.5897472655
 Ca         0.1468799517        4.5936920956        8.4737487644
 Ca         3.1562125417        4.7064862628       14.3916561019
 Ca         1.6304150013        7.1796850069        2.9903372326
  C        -0.2564052597        4.7583811757        4.2615162558
  C         2.8998803757        4.6288453367        9.9433152267
  C         1.4342160107        7.1770984282       15.7366938710
  C        -0.0601237128        4.9267148430       12.7861726938
  C         3.2201488234        4.7942095000        1.4497314042
  C         1.7608402256        7.3745962790        7.1835917506
  O         1.2290239844        3.9769240235        4.2913400712
  O         4.0731953194        3.9516934531        9.9859370478
  O         2.6750394530        6.4642695774       15.8555048136
  O         0.2032246097        6.6784703887        4.3134699217
  O         3.2030742908        6.6644486783        9.9718121490
  O         1.7345780683        9.1463057341       15.6297484135
  O         3.3296850947        6.8272784685        4.1633356265
  O         1.7917653526        4.0451522034        9.9416368155
  O         0.3646629046        6.5170121932       15.5916225859
  O         3.2131396219        3.0080268893       12.8253225386
  O         1.3009196733        5.5740747334        1.4404457128
  O        -0.1444532327        8.0745230223        7.1083169916
  O        -0.0231078706        8.6011402684       12.9857919548
  O         3.1708484350        3.4304727544        1.4482722452
  O         1.6651699559        5.8499987407        7.3237913258
  O         1.1866864587        5.4576035865       12.6937450141
  O         4.2314645083        5.4672949744        1.4034477578
  O         2.8242854712        7.9732450353        7.1500215646
 Ca         4.3366790083        2.5026738606        0.0009939620
 Ca         7.2230334105        2.5468169497        5.6528139958
 Ca         5.7466746532        5.0205627634       11.3874004576
 Ca         4.3351940694        2.5052044043        8.5298525007
 Ca         7.2203102730        2.4667862645       14.2043411326
 Ca         5.8172616865        4.9822900268        2.8781335183
  C         4.3210554910        2.4942545657        4.2657344680
  C         7.2303894931        2.5022993587        9.9463021686
  C         5.7826004957        5.0120827189       15.6457216194
  C         4.3812371178        2.5305510023       12.7958297544
  C         7.2194190692        2.4992914042        1.4200639467
  C         5.7744049905        5.0029579660        7.1109795540
  O         5.4454169523        1.8540123514        4.2855565132
  O         8.3411226451        1.8472382929        9.9349977853
  O         6.9032428791        4.3391851143       15.6346353418
  O         4.3304746263        3.7853664897        4.2544626623
  O         7.2077518015        3.8088162761        9.9599975968
  O         5.7709539975        6.3017634436       15.6530069207
  O         7.4875190147        4.3233789655        4.2650762292
  O         6.0774178260        1.8784511935        9.9295575193
  O         4.6658955229        4.3250693428       15.6639362342
  O         7.5079510620        0.6435174728       12.7937351484
  O         6.0753891344        3.1460444495        1.4301709813
  O         4.6365869903        5.6444685798        7.1070791118
  O         4.3105122196        6.1808369170       12.7992574598
  O         7.2055195609        1.1932510193        1.4243128819
  O         5.7622461321        3.6886891779        7.1012517863
  O         5.4596067272        3.1596245992       12.7956149314
  O         8.3451437811        3.1525951508        1.4023771537
  O         6.9037033694        5.6504607524        7.1297755784
     120
 i =       43, E =     -2167.2031001554
 Ca        -0.0234881369       -0.0268828596       -0.0002675673
 Ca         2.8677843184        0.0043924359        5.6891634528
 Ca         1.4182330022        2.4993083098       11.3974836924
 Ca        -0.0349362022       -0.0073908436        8.5315251212
 Ca         2.8738658350       -0.0217190087       14.1940771160
 Ca         1.4371882862        2.4811984622        2.8415982353
  C         0.0504712451        0.0293579978        4.2654724852
  C         2.8571411548        0.0012457060        9.9551976235
  C         1.4335957308        2.4729103121       15.6359761406
  C         0.0489676556        0.0282835401       12.7960516406
  C         2.8739872721        0.0008834956        1.4267630748
  C         1.4391414073        2.4911010092        7.1034214860
  O         1.1074549617       -0.6385291232        4.2538949757
  O         3.9858379581       -0.6346783194        9.9522185479
  O         2.5605818172        1.8407976466       15.6271934216
  O        -0.0029530598        1.2810406455        4.2655432952
  O         2.8830700707        1.2880792250        9.9568681239
  O         1.4402838611        3.7787663310       15.6344165840
  O         3.1983358882        1.8464260103        4.2645674488
  O         1.7434210622       -0.6555649378        9.9360605371
  O         0.3062581961        1.8382667882       15.6578496074
  O         3.1432378696       -1.8723197641       12.8012809832
  O         1.7389744977        0.6507632813        1.4071739344
  O         0.3326343765        3.1353324161        7.1134070377
  O        -0.0496377462        3.6587994038       12.7913223725
  O         2.8509245026       -1.2819674689        1.4314983036
  O         1.4310535613        1.1827199666        7.1242548284
  O         1.0980769692        0.6339037312       12.7946384432
  O         3.9829378949        0.6446962509        1.4018462794
  O         2.5525321118        3.1370488890        7.1109255207
 Ca         4.0443443616       -2.1634894181        0.0603742580
 Ca         7.0298837707       -2.1733779724        5.5367584931
 Ca         5.6516125861        0.3864224804       11.1973979186
 Ca         4.0508523865       -2.1693782300        8.5606017859
 Ca         7.1320808777       -2.1077709950       13.9947458970
 Ca         5.5640485656        0.3639161905        2.8064739793
  C         3.9895043205       -2.6070950392        4.2684334041
  C         6.9316584844       -2.3373195410        9.8427391056
  C         5.4543564752        0.2085730652       15.6498330861
  C         4.2354762627       -2.5138503159       12.8068272050
  C         7.2627584490       -2.1551957905        1.3424038479
  C         5.7550099244        0.4008555620        7.0832337846
  O         5.8927926422       -3.1665849381        4.2137605174
  O         8.7957302224       -3.0682956378        9.9636214265
  O         7.3790260719       -0.5583527555       15.6215028817
  O         4.0495711017       -0.9167602321        4.2366977216
  O         6.9227814629       -0.9112249889        9.7297344804
  O         5.4478059919        1.5579650428       15.6041670894
  O         7.5806920352       -0.5248035156        4.3700493555
  O         5.8206775802       -2.9356359029       10.0056161521
  O         4.3949707939       -0.4660183546       15.6550351913
  O         7.4322699316       -4.3195304397       12.6001334787
  O         5.8959049934       -1.4703003689        1.2018076361
  O         4.5551189088        1.0426207629        7.0809382116
  O         4.2108584608        1.2836559584       12.7635588998
  O         6.9168829301       -4.1685362027        1.4219166428
  O         5.4754695193       -1.6658061633        7.0859538493
  O         5.3150819120       -1.6930928089       12.9033653005
  O         8.3158882677       -1.5331103475        1.3774898463
  O         6.8477665144        0.9364795771        7.1265805873
 Ca         0.1464316920        4.5933626914       -0.0294581532
 Ca         3.0973354462        4.6375051361        5.7239155238
 Ca         1.7406063807        7.2305199555       11.5975785181
 Ca         0.1488902366        4.5865273492        8.4729517780
 Ca         3.1608781261        4.7016654193       14.3944053449
 Ca         1.6326602891        7.1748089146        2.9939374824
  C        -0.2611382044        4.7586423340        4.2613256052
  C         2.9074903190        4.6211011504        9.9407753969
  C         1.4414116064        7.1706075553       15.7471391573
  C        -0.0592011241        4.9253383267       12.7854326893
  C         3.2248320349        4.7833708119        1.4504969019
  C         1.7647702488        7.3670780930        7.1915157946
  O         1.2319798454        3.9660997395        4.2934802572
  O         4.0725453429        3.9389809962        9.9883962156
  O         2.6737145376        6.4513049818       15.8619550742
  O         0.2028162805        6.6868759434        4.3165782965
  O         3.2070645129        6.6714693277        9.9752237230
  O         1.7387218443        9.1511036315       15.6269462753
  O         3.3352343516        6.8279822935        4.1600411287
  O         1.7931848280        4.0398314960        9.9407526772
  O         0.3676090038        6.5091141949       15.5879985489
  O         3.2145725243        3.0048153149       12.8280021064
  O         1.2945204063        5.5748923678        1.4428480702
  O        -0.1522301219        8.0751943381        7.1076067070
  O        -0.0245069040        8.5946455074       12.9917606459
  O         3.1808536909        3.4238484745        1.4509412566
  O         1.6747479085        5.8427824303        7.3298409627
  O         1.1906175581        5.4489528812       12.6895310793
  O         4.2351066741        5.4621121580        1.4026323628
  O         2.8305582249        7.9682063116        7.1514211667
 Ca         4.3375123974        2.5030976907        0.0011099814
 Ca         7.2245083744        2.5498894695        5.6504866194
 Ca         5.7457437689        5.0219512676       11.3883935506
 Ca         4.3359286519        2.5057926262        8.5297121350
 Ca         7.2210297185        2.4653187537       14.2033431546
 Ca         5.8206323031        4.9820244967        2.8804050347
  C         4.3211215026        2.4939607483        4.2657174605
  C         7.2319400712        2.5030622273        9.9457371653
  C         5.7840367384        5.0130426404       15.6462993335
  C         4.3819016492        2.5309970574       12.7958111989
  C         7.2204380653        2.4995000736        1.4198743376
  C         5.7750588835        5.0037286881        7.1112011972
  O         5.4452417007        1.8533089441        4.2871438254
  O         8.3405919333        1.8460981536        9.9333494662
  O         6.9043874759        4.3394470317       15.6343823582
  O         4.3320559342        3.7868516184        4.2516017251
  O         7.2085773694        3.8096824004        9.9602809093
  O         5.7694446259        6.3025505369       15.6533192879
  O         7.4848422903        4.3218405849        4.2650894882
  O         6.0782091592        1.8810260998        9.9273871756
  O         4.6685159075        4.3244834487       15.6660432813
  O         7.5072208104        0.6431380262       12.7933701992
  O         6.0756245564        3.1460735450        1.4307485463
  O         4.6369742880        5.6448788794        7.1069982786
  O         4.3098089891        6.1804155466       12.7996526633
  O         7.2060409141        1.1933770545        1.4244076320
  O         5.7623861896        3.6888767433        7.1006902978
  O         5.4609460426        3.1599248884       12.7953966764
  O         8.3464596574        3.1526365684        1.4010906911
  O         6.9048861058        5.6509080653        7.1308721690
     120
 i =       44, E =     -2167.3546710921
 Ca        -0.0249459450       -0.0286411796       -0.0000534231
 Ca         2.8667606272        0.0048092357        5.6896405226
 Ca         1.4175729117        2.4994837955       11.3996297942
 Ca        -0.0371916934       -0.0078255286        8.5313525626
 Ca         2.8736883335       -0.0224262371       14.1919044987
 Ca         1.4371027759        2.4800942952        2.8410001398
  C         0.0524097420        0.0310839333        4.2654331598
  C         2.8558436929        0.0019409493        9.9554351307
  C         1.4334647615        2.4719201023       15.6356245275
  C         0.0494809622        0.0285828540       12.7960533500
  C         2.8725463675        0.0011956616        1.4271806664
  C         1.4395810033        2.4904519735        7.1030814208
  O         1.1081769359       -0.6414956767        4.2537711781
  O         3.9840227990       -0.6354888658        9.9533821130
  O         2.5601270203        1.8402371219       15.6264070777
  O         0.0000368751        1.2796938336        4.2634712013
  O         2.8829408578        1.2883854936        9.9587708733
  O         1.4384537234        3.7782267027       15.6361792169
  O         3.1983875885        1.8464162026        4.2645530382
  O         1.7425692165       -0.6560070212        9.9350630758
  O         0.3055263669        1.8378824513       15.6588557881
  O         3.1388318929       -1.8753697129       12.8016687195
  O         1.7379321181        0.6508307161        1.4061900438
  O         0.3339621868        3.1337629556        7.1108911343
  O        -0.0545312715        3.6565968624       12.7910659672
  O         2.8493199091       -1.2818591340        1.4330749951
  O         1.4304702982        1.1821834422        7.1252092653
  O         1.0927020686        0.6307297629       12.7942367255
  O         3.9818529147        0.6450645171        1.4012756010
  O         2.5465608309        3.1360316105        7.1037810490
 Ca         4.0390835764       -2.1581047717        0.0613582530
 Ca         7.0268727640       -2.1690985162        5.5333014558
 Ca         5.6497772537        0.3926558495       11.1947530144
 Ca         4.0433895319       -2.1649836392        8.5622042220
 Ca         7.1360541290       -2.0985928472       13.9875439340
 Ca         5.5609129130        0.3698392439        2.8048732730
  C         3.9874125230       -2.6117088528        4.2686003254
  C         6.9293911972       -2.3280556592        9.8311220597
  C         5.4513073486        0.2192456794       15.6523708874
  C         4.2345680499       -2.5131934020       12.8075369515
  C         7.2577874447       -2.1476968567        1.3345399556
  C         5.7475529369        0.4105066608        7.0832762797
  O         5.8998171781       -3.1714035132        4.2104860547
  O         8.8032931246       -3.0664992693        9.9678719200
  O         7.3864971004       -0.5589017229       15.6181345508
  O         4.0417707832       -0.9085865456        4.2342553391
  O         6.9104182924       -0.9057646343        9.7234971939
  O         5.4366340259        1.5631317826       15.6015762654
  O         7.5841388367       -0.5202557267        4.3732549517
  O         5.8157323289       -2.9286257954       10.0099637688
  O         4.3912397830       -0.4614902524       15.6563655503
  O         7.4263200976       -4.3178671589       12.5943822209
  O         5.8951165207       -1.4580905653        1.1959972964
  O         4.5546500844        1.0547462296        7.0781732272
  O         4.2090045442        1.2859966280       12.7611427091
  O         6.9130903482       -4.1743714241        1.4219562727
  O         5.4730469546       -1.6717228490        7.0829043850
  O         5.3101984404       -1.6865879505       12.9072671690
  O         8.3146593477       -1.5253277123        1.3757441816
  O         6.8448441192        0.9414928250        7.1272687356
 Ca         0.1464088151        4.5847031956       -0.0311029734
 Ca         3.1009958923        4.6319933713        5.7253319090
 Ca         1.7505404961        7.2293462516       11.6048708840
 Ca         0.1508828269        4.5797496235        8.4724869114
 Ca         3.1654010352        4.6970160882       14.3970418304
 Ca         1.6348203568        7.1701629740        2.9973205402
  C        -0.2660195364        4.7590972039        4.2611745903
  C         2.9150255833        4.6132818187        9.9378939951
  C         1.4485688139        7.1638897819       15.7584321772
  C        -0.0590475448        4.9242440014       12.7847687762
  C         3.2295162608        4.7721977156        1.4513347776
  C         1.7685873884        7.3588563584        7.2004437865
  O         1.2350315815        3.9552590754        4.2959467913
  O         4.0714579731        3.9267725008        9.9909567554
  O         2.6723851338        6.4378664437       15.8680005312
  O         0.2021203920        6.6953434703        4.3199001007
  O         3.2102824435        6.6780073933        9.9789492907
  O         1.7435444290        9.1563944307       15.6232103555
  O         3.3408741031        6.8286837341        4.1568863325
  O         1.7949314449        4.0345749574        9.9395566545
  O         0.3710127022        6.5014334344       15.5839234775
  O         3.2155547676        3.0020471383       12.8303855120
  O         1.2879191962        5.5756232489        1.4453245984
  O        -0.1593664946        8.0754901213        7.1075994177
  O        -0.0260685834        8.5885417668       12.9975288655
  O         3.1911074096        3.4173871968        1.4537032129
  O         1.6848961003        5.8361676837        7.3358442278
  O         1.1937100831        5.4416167600       12.6855001551
  O         4.2380847990        5.4570863968        1.4015684068
  O         2.8366075646        7.9632184902        7.1524563994
 Ca         4.3383761516        2.5035429728        0.0013416853
 Ca         7.2261012947        2.5531506445        5.6479713363
 Ca         5.7448267510        5.0234150490       11.3894183003
 Ca         4.3367102254        2.5064123761        8.5294806584
 Ca         7.2218263291        2.4638367392       14.2023166138
 Ca         5.8242226394        4.9817869679        2.8828292554
  C         4.3211295288        2.4940495684        4.2656587279
  C         7.2334919563        2.5039434231        9.9450912343
  C         5.7855605456        5.0139708727       15.6469246674
  C         4.3827285501        2.5315299974       12.7957874114
  C         7.2215144167        2.4996912909        1.4196779481
  C         5.7757366490        5.0045201315        7.1114302527
  O         5.4452009904        1.8527916689        4.2890821819
  O         8.3416381242        1.8458661504        9.9325538887
  O         6.9055838947        4.3397685808       15.6341039894
  O         4.3344597499        3.7863472198        4.2501171690
  O         7.2094789227        3.8105522951        9.9606019330
  O         5.7694907238        6.3039549525       15.6538623636
  O         7.4818531368        4.3201406224        4.2651099527
  O         6.0790107824        1.8836294824        9.9251751447
  O         4.6711755690        4.3238631048       15.6681997131
  O         7.5064037573        0.6426396596       12.7929484699
  O         6.0759413203        3.1460709711        1.4313335686
  O         4.6374620501        5.6453241536        7.1069382527
  O         4.3089815554        6.1799900100       12.8000884114
  O         7.2066101056        1.1935471436        1.4244872234
  O         5.7625311412        3.6891157551        7.1001141386
  O         5.4633015582        3.1604404703       12.7955658920
  O         8.3475803457        3.1534407085        1.3996458144
  O         6.9059387586        5.6517200258        7.1320374030
     120
 i =       45, E =     -2167.5010270744
 Ca        -0.0264766939       -0.0304542731        0.0001651691
 Ca         2.8656428300        0.0051896582        5.6901436988
 Ca         1.4168958388        2.4996917742       11.4018448280
 Ca        -0.0394812825       -0.0082933684        8.5311633628
 Ca         2.8735237550       -0.0231637490       14.1896659618
 Ca         1.4370142706        2.4789453695        2.8403831465
  C         0.0547850179        0.0321969122        4.2654134434
  C         2.8545574977        0.0024987362        9.9557224496
  C         1.4333016066        2.4708759786       15.6352893991
  C         0.0493405118        0.0285014340       12.7960472742
  C         2.8711018560        0.0014982435        1.4276420828
  C         1.4397296407        2.4895237437        7.1025886382
  O         1.1084633683       -0.6423968920        4.2534791828
  O         3.9822279832       -0.6356970536        9.9533652979
  O         2.5596094435        1.8397091857       15.6256062982
  O         0.0000806067        1.2865636941        4.2701953411
  O         2.8825078258        1.2895215633        9.9604381395
  O         1.4418515374        3.7773804822       15.6371737385
  O         3.1984446845        1.8464768530        4.2645199988
  O         1.7416681501       -0.6564555309        9.9340190648
  O         0.3047820331        1.8374778603       15.6598786744
  O         3.1340334388       -1.8783123515       12.8019637029
  O         1.7368651386        0.6508936672        1.4051736383
  O         0.3312943690        3.1333408211        7.1077647848
  O        -0.0595530380        3.6539459556       12.7908530887
  O         2.8462942574       -1.2812140038        1.4344142417
  O         1.4298913610        1.1815230290        7.1262429074
  O         1.0891581906        0.6290971269       12.7932438801
  O         3.9816386783        0.6462364320        1.3982758222
  O         2.5439233860        3.1319742103        7.1060300386
 Ca         4.0340637345       -2.1528067211        0.0621534665
 Ca         7.0240116351       -2.1648914776        5.5298025262
 Ca         5.6478933707        0.3986750663       11.1923663183
 Ca         4.0358710211       -2.1606679278        8.5637611000
 Ca         7.1403151189       -2.0895991516       13.9805885904
 Ca         5.5578902885        0.3755813894        2.8032486115
  C         3.9853017016       -2.6166388505        4.2687883966
  C         6.9272248521       -2.3190257293        9.8191378216
  C         5.4484252380        0.2297255834       15.6551330646
  C         4.2335395567       -2.5127079570       12.8082478521
  C         7.2526449678       -2.1401710692        1.3261041554
  C         5.7403032750        0.4200570489        7.0842220345
  O         5.9067076088       -3.1764078115        4.2071116225
  O         8.8118490876       -3.0652378070        9.9716263678
  O         7.3934033985       -0.5592571807       15.6147164197
  O         4.0343432382       -0.9003286355        4.2316593610
  O         6.8983996218       -0.9003406346        9.7172390459
  O         5.4258001081        1.5680117358       15.5989113402
  O         7.5875634380       -0.5157489196        4.3763368131
  O         5.8112930982       -2.9217000408       10.0147819057
  O         4.3875124349       -0.4568453843       15.6576160891
  O         7.4203196443       -4.3163618393       12.5888231534
  O         5.8939653157       -1.4454966789        1.1901430869
  O         4.5544773053        1.0666732493        7.0752103407
  O         4.2073067892        1.2881756021       12.7587869384
  O         6.9093541038       -4.1815201629        1.4223819210
  O         5.4708126134       -1.6772323393        7.0796616100
  O         5.3053474691       -1.6804391941       12.9110017188
  O         8.3133089693       -1.5177680804        1.3742165095
  O         6.8416005628        0.9462187725        7.1277961238
 Ca         0.1462140169        4.5761026949       -0.0326980913
 Ca         3.1046026831        4.6266944721        5.7266664542
 Ca         1.7604597915        7.2284874985       11.6119830875
 Ca         0.1529541986        4.5731672561        8.4721912283
 Ca         3.1697087668        4.6924498049       14.3994473641
 Ca         1.6369014322        7.1657118617        3.0006081816
  C        -0.2710856489        4.7597068848        4.2610194325
  C         2.9224420076        4.6058440570        9.9347090153
  C         1.4555402017        7.1572337410       15.7701497354
  C        -0.0591067053        4.9231487451       12.7840858763
  C         3.2340582848        4.7610485925        1.4518507310
  C         1.7723452451        7.3507506744        7.2106538330
  O         1.2383709176        3.9446080423        4.2985140662
  O         4.0702939823        3.9150060821        9.9935491455
  O         2.6713940726        6.4246970234       15.8738673554
  O         0.2011823332        6.7038108217        4.3234038680
  O         3.2132418873        6.6835149100        9.9827903241
  O         1.7487875576        9.1628932043       15.6195780674
  O         3.3464533094        6.8293688465        4.1539223374
  O         1.7966452060        4.0290237107        9.9384068045
  O         0.3745795869        6.4942108815       15.5795008783
  O         3.2165233175        2.9994802552       12.8327066423
  O         1.2816606354        5.5764239437        1.4475536878
  O        -0.1674900303        8.0756479106        7.1066785077
  O        -0.0278002033        8.5824519698       13.0031026704
  O         3.2012596135        3.4112346918        1.4566423176
  O         1.6952630438        5.8292633728        7.3420072610
  O         1.1965565297        5.4344529459       12.6816821280
  O         4.2406921462        5.4520129423        1.4004497558
  O         2.8422614155        7.9580926183        7.1527594861
 Ca         4.3392726214        2.5039810353        0.0015518970
 Ca         7.2277663540        2.5565450770        5.6453211080
 Ca         5.7438855418        5.0249234054       11.3905143596
 Ca         4.3374674387        2.5071006955        8.5292848583
 Ca         7.2226607167        2.4623221286       14.2012335796
 Ca         5.8279487632        4.9815907207        2.8853518712
  C         4.3211835428        2.4941762012        4.2656244548
  C         7.2350069567        2.5048649955        9.9444162746
  C         5.7870925977        5.0149399386       15.6475618940
  C         4.3834554976        2.5319825022       12.7957695096
  C         7.2225948421        2.4998774722        1.4194720985
  C         5.7764477333        5.0053491858        7.1116731855
  O         5.4449271217        1.8525244161        4.2911539809
  O         8.3435117062        1.8458241827        9.9316685126
  O         6.9068323255        4.3401375197       15.6338300802
  O         4.3341942574        3.7869060899        4.2489015720
  O         7.2104437617        3.8114678701        9.9609210164
  O         5.7692683717        6.3051429627       15.6549898995
  O         7.4786840297        4.3183417768        4.2651308583
  O         6.0798522692        1.8862896965        9.9229002849
  O         4.6739133276        4.3232572367       15.6704113016
  O         7.5055678005        0.6420714674       12.7924837799
  O         6.0762904564        3.1460586394        1.4319333732
  O         4.6379943113        5.6457697532        7.1068748308
  O         4.3080925692        6.1795790915       12.8005586343
  O         7.2072236701        1.1937506292        1.4245707585
  O         5.7626769084        3.6893592270        7.0995277268
  O         5.4657341386        3.1619684503       12.7959026204
  O         8.3493918551        3.1538376943        1.3978634608
  O         6.9067221142        5.6527761290        7.1331709695
     120
 i =       46, E =     -2167.6397189103
 Ca        -0.0281600735       -0.0323691596        0.0004329228
 Ca         2.8643717065        0.0055553507        5.6907603578
 Ca         1.4161702446        2.4999133884       11.4042365078
 Ca        -0.0418696209       -0.0087982461        8.5309291679
 Ca         2.8733302503       -0.0239412250       14.1872353654
 Ca         1.4368040526        2.4776055792        2.8397360623
  C         0.0574504574        0.0341084878        4.2653756174
  C         2.8532264838        0.0032167822        9.9560693851
  C         1.4331704680        2.4697351482       15.6349813437
  C         0.0486054657        0.0280748181       12.7960544700
  C         2.8697180764        0.0020593461        1.4280767977
  C         1.4387340896        2.4881074195        7.1019885376
  O         1.1076801306       -0.6436342590        4.2522629614
  O         3.9806059531       -0.6336023496        9.9537563394
  O         2.5589794594        1.8391192347       15.6247467938
  O        -0.0005984078        1.2862109006        4.2692665900
  O         2.8833325085        1.2902905801        9.9615554991
  O         1.4437933484        3.7810495038       15.6432715611
  O         3.1985703343        1.8466079228        4.2644456162
  O         1.7406949146       -0.6568755006        9.9328632570
  O         0.3039916126        1.8370790934       15.6609717820
  O         3.1288667891       -1.8809005094       12.8020851027
  O         1.7357491806        0.6509993784        1.4040550345
  O         0.3322527326        3.1375307805        7.1102529581
  O        -0.0644376018        3.6507164992       12.7907137126
  O         2.8440119286       -1.2807656675        1.4360106291
  O         1.4291687714        1.1806930688        7.1274326061
  O         1.0875173237        0.6291570398       12.7912812945
  O         3.9804806297        0.6474024631        1.3957343116
  O         2.5418428762        3.1307694167        7.1078076180
 Ca         4.0294351159       -2.1475574972        0.0626005273
 Ca         7.0214049127       -2.1605553930        5.5262150016
 Ca         5.6458698135        0.4044706121       11.1903320808
 Ca         4.0281171388       -2.1566081894        8.5650870572
 Ca         7.1451765822       -2.0805207731       13.9739069758
 Ca         5.5549185782        0.3811085385        2.8016407683
  C         3.9835746908       -2.6217126791        4.2690328995
  C         6.9250681696       -2.3101506939        9.8064591374
  C         5.4460211575        0.2398428652       15.6582902039
  C         4.2322974545       -2.5124624420       12.8089467792
  C         7.2475238812       -2.1326983108        1.3152620251
  C         5.7336445337        0.4295685365        7.0860060340
  O         5.9133277429       -3.1816095700        4.2036881524
  O         8.8207870776       -3.0643344821        9.9731931027
  O         7.3994051261       -0.5592888095       15.6107479641
  O         4.0275370841       -0.8919520239        4.2289072787
  O         6.8869669001       -0.8955922388        9.7106187377
  O         5.4152094677        1.5725264926       15.5958325864
  O         7.5910371903       -0.5113633493        4.3791387758
  O         5.8076578974       -2.9149590718       10.0203620777
  O         4.3839008430       -0.4518778620       15.6587625806
  O         7.4139169466       -4.3148301159       12.5832264844
  O         5.8924591790       -1.4330531552        1.1843010401
  O         4.5549232668        1.0782183503        7.0717804950
  O         4.2059098546        1.2901749361       12.7563792314
  O         6.9039904716       -4.1880739256        1.4233891053
  O         5.4676889369       -1.6826660150        7.0759027736
  O         5.3007729415       -1.6750195817       12.9143646454
  O         8.3112576188       -1.5105933805        1.3736663350
  O         6.8376654808        0.9508600487        7.1282507156
 Ca         0.1457076849        4.5673924964       -0.0341675081
 Ca         3.1080243291        4.6215154191        5.7280626520
 Ca         1.7707571820        7.2280711092       11.6187326466
 Ca         0.1551153660        4.5668918545        8.4721941210
 Ca         3.1737826748        4.6878912273       14.4014832950
 Ca         1.6390148846        7.1614284080        3.0040072304
  C        -0.2763751527        4.7607410914        4.2608617661
  C         2.9297076343        4.5989357800        9.9313024711
  C         1.4624905153        7.1506509303       15.7828573864
  C        -0.0594884292        4.9219932178       12.7834483528
  C         3.2387288409        4.7501212939        1.4512526714
  C         1.7763293471        7.3431966974        7.2233532317
  O         1.2420410727        3.9345840934        4.3011251076
  O         4.0688975984        3.9036499518        9.9965295056
  O         2.6701770761        6.4122671967       15.8799215070
  O         0.1999799446        6.7118985935        4.3269897982
  O         3.2162646439        6.6882037533        9.9869145268
  O         1.7540763876        9.1702577575       15.6166185449
  O         3.3520589818        6.8301438717        4.1512541186
  O         1.7988006451        4.0227683278        9.9373998223
  O         0.3784549819        6.4877441445       15.5743808338
  O         3.2174540601        2.9972172993       12.8350716130
  O         1.2755039746        5.5767840431        1.4501595700
  O        -0.1760383078        8.0734724385        7.1050617648
  O        -0.0296760220        8.5759084062       13.0087970681
  O         3.2112883199        3.4057443653        1.4600844568
  O         1.7056823832        5.8222024550        7.3482399560
  O         1.1990194185        5.4278623695       12.6782260048
  O         4.2427029580        5.4464138244        1.3995983833
  O         2.8470337245        7.9522666669        7.1519966480
 Ca         4.3402638059        2.5044382651        0.0017038471
 Ca         7.2296955708        2.5602602413        5.6424856894
 Ca         5.7429203335        5.0265610170       11.3917553399
 Ca         4.3382564496        2.5078519462        8.5291220820
 Ca         7.2235889436        2.4607179902       14.1999900112
 Ca         5.8320577842        4.9814539475        2.8881071924
  C         4.3212159359        2.4941830558        4.2656514351
  C         7.2367096185        2.5058579780        9.9436685937
  C         5.7887239429        5.0159481494       15.6482764114
  C         4.3842194135        2.5324868682       12.7957587052
  C         7.2238573413        2.5000943056        1.4192107590
  C         5.7772693432        5.0062701640        7.1119681315
  O         5.4453264147        1.8535135441        4.2929650287
  O         8.3456173041        1.8459683135        9.9307674006
  O         6.9081918756        4.3406275164       15.6335464284
  O         4.3346112126        3.7876297534        4.2464197397
  O         7.2115441170        3.8124336296        9.9612518056
  O         5.7707829575        6.3065164969       15.6565977092
  O         7.4752148425        4.3162179203        4.2651292631
  O         6.0808477459        1.8890980295        9.9204635681
  O         4.6768755715        4.3226849401       15.6727748788
  O         7.5046818910        0.6413623246       12.7919183877
  O         6.0767154554        3.1460414813        1.4325958641
  O         4.6385703711        5.6462206580        7.1067807732
  O         4.3070413290        6.1792007899       12.8011427995
  O         7.2079182854        1.1940589312        1.4246717745
  O         5.7628140016        3.6896857975        7.0988888359
  O         5.4678206693        3.1620475031       12.7957688548
  O         8.3502879998        3.1547083122        1.3962166134
  O         6.9082453122        5.6534578775        7.1352879843
     120
 i =       47, E =     -2167.7732165477
 Ca        -0.0298873033       -0.0343206286        0.0007179126
 Ca         2.8630501229        0.0059475883        5.6914202896
 Ca         1.4154398242        2.5001137050       11.4066676118
 Ca        -0.0443384304       -0.0093360746        8.5306953087
 Ca         2.8731085563       -0.0247392254       14.1847225327
 Ca         1.4365189097        2.4762406776        2.8390376011
  C         0.0599485552        0.0360718611        4.2653492146
  C         2.8517832786        0.0039977153        9.9563893272
  C         1.4330824913        2.4688542354       15.6347566750
  C         0.0483111030        0.0279105745       12.7960982122
  C         2.8682604466        0.0026277113        1.4284148911
  C         1.4376876381        2.4866653168        7.1014333624
  O         1.1088340722       -0.6455282340        4.2494670617
  O         3.9795864655       -0.6317422083        9.9556102573
  O         2.5582784010        1.8385464082       15.6238460366
  O         0.0002318966        1.2836904852        4.2679851301
  O         2.8823516540        1.2919014530        9.9632254428
  O         1.4440192240        3.7813837322       15.6403459538
  O         3.1987636491        1.8467397232        4.2643786551
  O         1.7396828571       -0.6573102276        9.9316767892
  O         0.3032319994        1.8367962869       15.6620625006
  O         3.1240071907       -1.8832970701       12.8020803905
  O         1.7345967877        0.6511387179        1.4029145684
  O         0.3307695347        3.1338722332        7.1011480868
  O        -0.0689628071        3.6476505721       12.7906193251
  O         2.8420479893       -1.2802406758        1.4379775740
  O         1.4283775360        1.1798659989        7.1286202679
  O         1.0861492143        0.6283095200       12.7921677319
  O         3.9792710469        0.6485449565        1.3972615723
  O         2.5417557008        3.1282331388        7.1096503118
 Ca         4.0248427393       -2.1422132783        0.0629552352
 Ca         7.0187524061       -2.1560610622        5.5229178816
 Ca         5.6437565239        0.4103027726       11.1883581522
 Ca         4.0202385470       -2.1525051152        8.5664171164
 Ca         7.1501229887       -2.0712934785       13.9672904523
 Ca         5.5518801504        0.3866203837        2.8000356060
  C         3.9820962600       -2.6266151586        4.2692905679
  C         6.9227344238       -2.3013394174        9.7938476580
  C         5.4435008488        0.2498184793       15.6614387864
  C         4.2308811713       -2.5121794304       12.8097309062
  C         7.2426318750       -2.1253187130        1.3033945535
  C         5.7268499865        0.4389195561        7.0877209757
  O         5.9200078671       -3.1863014136        4.2002622204
  O         8.8288315769       -3.0633882624        9.9738418161
  O         7.4057372678       -0.5590391745       15.6067964098
  O         4.0204778193       -0.8836363492        4.2261032394
  O         6.8754769102       -0.8908694331        9.7041500673
  O         5.4047642832        1.5769692388       15.5926794205
  O         7.5945037079       -0.5069314847        4.3817679035
  O         5.8041412975       -2.9085492836       10.0258531060
  O         4.3807268682       -0.4469874716       15.6597589137
  O         7.4073195572       -4.3130455728       12.5774621792
  O         5.8909984105       -1.4208449900        1.1787013908
  O         4.5555396184        1.0895782498        7.0683443609
  O         4.2045832104        1.2921553814       12.7538861597
  O         6.8985323736       -4.1942407791        1.4248440416
  O         5.4648920977       -1.6880903203        7.0721402914
  O         5.2960324395       -1.6693545211       12.9178732190
  O         8.3089555767       -1.5035790258        1.3737243675
  O         6.8338104579        0.9558279147        7.1288165880
 Ca         0.1450629711        4.5585644021       -0.0355292107
 Ca         3.1113938762        4.6162997685        5.7295100014
 Ca         1.7812503872        7.2276973138       11.6252886585
 Ca         0.1573011114        4.5607239932        8.4724021369
 Ca         3.1778430545        4.6832299342       14.4034256959
 Ca         1.6412771676        7.1569971170        3.0073389074
  C        -0.2814854479        4.7618505575        4.2606394046
  C         2.9367906338        4.5918492746        9.9280570085
  C         1.4692810088        7.1440019846       15.7955811888
  C        -0.0599199051        4.9206497107       12.7828726988
  C         3.2434670282        4.7393855615        1.4502086383
  C         1.7802014011        7.3355706962        7.2365414781
  O         1.2455653181        3.9243812455        4.3038538226
  O         4.0674890336        3.8923922696        9.9996228574
  O         2.6688681812        6.3997971075       15.8860857932
  O         0.1992842846        6.7197689381        4.3304791531
  O         3.2195871190        6.6934149970        9.9910483578
  O         1.7588340633        9.1767857459       15.6141047557
  O         3.3576745648        6.8308823075        4.1486608746
  O         1.8011572217        4.0168349461        9.9365265291
  O         0.3822127591        6.4815290210       15.5692584119
  O         3.2184279881        2.9950104431       12.8375291617
  O         1.2694198154        5.5773046960        1.4531310970
  O        -0.1842440560        8.0712592376        7.1032207735
  O        -0.0313502494        8.5690988400       13.0146818935
  O         3.2213288250        3.4005395040        1.4635716023
  O         1.7158584707        5.8152382574        7.3540873064
  O         1.2015379420        5.4210733173       12.6745815190
  O         4.2449464372        5.4405591726        1.3988916403
  O         2.8517548717        7.9464819158        7.1510490011
 Ca         4.3412703950        2.5049126833        0.0018167960
 Ca         7.2316541194        2.5640207377        5.6397438102
 Ca         5.7419629682        5.0282455693       11.3930463197
 Ca         4.3390440825        2.5085841061        8.5289580097
 Ca         7.2245527149        2.4590826521       14.1986766639
 Ca         5.8362268136        4.9813261222        2.8908271272
  C         4.3212488626        2.4943167234        4.2656703805
  C         7.2385309204        2.5068482333        9.9429049021
  C         5.7904346459        5.0170173005       15.6490333521
  C         4.3849030656        2.5329044603       12.7957395464
  C         7.2251251459        2.5003038305        1.4189037091
  C         5.7781160396        5.0072379157        7.1123085203
  O         5.4451814131        1.8532400231        4.2947676511
  O         8.3465276163        1.8453602217        9.9292370826
  O         6.9096008288        4.3411286209       15.6332527931
  O         4.3357922152        3.7884422085        4.2440754302
  O         7.2126803851        3.8134367287        9.9615883023
  O         5.7712506558        6.3074902729       15.6578768089
  O         7.4718046212        4.3141336631        4.2651172294
  O         6.0819038768        1.8919445606        9.9179801733
  O         4.6799092373        4.3221613436       15.6751781156
  O         7.5038166674        0.6406066266       12.7913338330
  O         6.0771307302        3.1460325928        1.4333100733
  O         4.6391935112        5.6466660199        7.1066644427
  O         4.3059445204        6.1788416709       12.8017651871
  O         7.2086216196        1.1943879634        1.4247993453
  O         5.7629710395        3.6900406496        7.0981942256
  O         5.4691549200        3.1641287317       12.7958889816
  O         8.3512805498        3.1553985673        1.3946793538
  O         6.9095991081        5.6539642056        7.1370214579
     120
 i =       48, E =     -2167.9008803298
 Ca        -0.0316862475       -0.0363155730        0.0010359237
 Ca         2.8614796684        0.0062738984        5.6920731272
 Ca         1.4147100680        2.5003022547       11.4091959193
 Ca        -0.0468943312       -0.0099239798        8.5304230728
 Ca         2.8729185786       -0.0255525993       14.1821382349
 Ca         1.4360897278        2.4748233008        2.8383462226
  C         0.0628960135        0.0366890232        4.2653311071
  C         2.8503392970        0.0049388557        9.9567821617
  C         1.4328937676        2.4680589012       15.6344109125
  C         0.0482015498        0.0278519761       12.7961209270
  C         2.8667201279        0.0031573828        1.4288239682
  C         1.4369106773        2.4850501661        7.1008017778
  O         1.1072896311       -0.6474851979        4.2472463272
  O         3.9791511355       -0.6298066368        9.9575808813
  O         2.5575358252        1.8380217734       15.6229975262
  O         0.0013344568        1.2816353768        4.2598094385
  O         2.8798472802        1.2936626463        9.9645996873
  O         1.4433787909        3.7742874818       15.6349066303
  O         3.1989389859        1.8469180311        4.2643303963
  O         1.7387009177       -0.6577149254        9.9304382685
  O         0.3024761819        1.8365097053       15.6632281932
  O         3.1194316899       -1.8856266739       12.8019509016
  O         1.7333997526        0.6513269419        1.4016856364
  O         0.3300077073        3.1329164201        7.0981254471
  O        -0.0732811849        3.6448230495       12.7906141325
  O         2.8404831244       -1.2799939669        1.4402425382
  O         1.4276372974        1.1788828312        7.1298601357
  O         1.0845452106        0.6277794610       12.7916252413
  O         3.9775430506        0.6491980450        1.3986359934
  O         2.5438639383        3.1261637150        7.1111926651
 Ca         4.0204737805       -2.1369715115        0.0631325573
 Ca         7.0159974364       -2.1518207832        5.5199943635
 Ca         5.6416010995        0.4158963180       11.1866920063
 Ca         4.0122411410       -2.1484304178        8.5676935295
 Ca         7.1552458824       -2.0622026128       13.9610757195
 Ca         5.5489981761        0.3919757355        2.7983324660
  C         3.9805101248       -2.6320750856        4.2696214536
  C         6.9203568665       -2.2926829899        9.7814839571
  C         5.4409416538        0.2592729292       15.6644051788
  C         4.2293201577       -2.5119607124       12.8106048764
  C         7.2375833271       -2.1181977769        1.2893449108
  C         5.7201866906        0.4481411190        7.0914105422
  O         5.9276610813       -3.1912977037        4.1966237166
  O         8.8361780859       -3.0625801232        9.9755506177
  O         7.4121926412       -0.5585490414       15.6027591548
  O         4.0144239378       -0.8756995203        4.2232156448
  O         6.8636453809       -0.8862747425        9.6989218019
  O         5.3944638375        1.5813628975       15.5893930306
  O         7.5978058821       -0.5021242345        4.3841015585
  O         5.8007508776       -2.9026706183       10.0311176149
  O         4.3777899878       -0.4418245041       15.6609295658
  O         7.4008842278       -4.3108624044       12.5716553695
  O         5.8898243991       -1.4088480751        1.1731251013
  O         4.5564455962        1.1006855868        7.0648966725
  O         4.2035219131        1.2940082857       12.7513882489
  O         6.8941291576       -4.1994281983        1.4265970462
  O         5.4631294917       -1.6936683951        7.0672808456
  O         5.2918541207       -1.6640367782       12.9212898297
  O         8.3062517472       -1.4970792047        1.3752152454
  O         6.8295556302        0.9607521541        7.1286228127
 Ca         0.1442812829        4.5496865126       -0.0367854765
 Ca         3.1147108553        4.6111737684        5.7311016847
 Ca         1.7917237312        7.2275899559       11.6314161877
 Ca         0.1595869955        4.5545131272        8.4725779330
 Ca         3.1816755193        4.6786298253       14.4050400636
 Ca         1.6433403400        7.1526190561        3.0103257794
  C        -0.2869497777        4.7631126182        4.2602377985
  C         2.9434496408        4.5849791609        9.9250474168
  C         1.4758467939        7.1373527552       15.8080831469
  C        -0.0604688057        4.9191970318       12.7822615703
  C         3.2481743779        4.7288359690        1.4473743870
  C         1.7837368446        7.3278963300        7.2519669953
  O         1.2494716790        3.9150467550        4.3067314533
  O         4.0660390365        3.8813460184       10.0029205552
  O         2.6672125857        6.3871828205       15.8912461697
  O         0.1988618363        6.7287878049        4.3342650680
  O         3.2235050012        6.6989726889        9.9950275294
  O         1.7632279531        9.1825366479       15.6121278974
  O         3.3634443284        6.8313063287        4.1463642994
  O         1.8041177736        4.0113096635        9.9352222688
  O         0.3856577812        6.4757591775       15.5643600187
  O         3.2193631170        2.9930488610       12.8400052201
  O         1.2637690760        5.5784666373        1.4570875350
  O        -0.1912726070        8.0698933368        7.1008655186
  O        -0.0325976302        8.5622729422       13.0205522978
  O         3.2313914860        3.3956546847        1.4670529364
  O         1.7258189631        5.8085174884        7.3598000186
  O         1.2040154532        5.4149311069       12.6710928091
  O         4.2469052237        5.4344546709        1.3989063223
  O         2.8558727005        7.9406163278        7.1486753407
 Ca         4.3423245920        2.5053538391        0.0018955123
 Ca         7.2336729695        2.5678659043        5.6368955661
 Ca         5.7410043931        5.0299810031       11.3943946605
 Ca         4.3398318568        2.5093589895        8.5288368772
 Ca         7.2255527849        2.4574366474       14.1972751644
 Ca         5.8405289694        4.9812627236        2.8936631510
  C         4.3212747425        2.4944319746        4.2656548785
  C         7.2403160448        2.5078654289        9.9420780553
  C         5.7922204098        5.0180566639       15.6498391568
  C         4.3854023441        2.5332582453       12.7957140228
  C         7.2264021601        2.5005255832        1.4185743865
  C         5.7789822417        5.0082569521        7.1126626705
  O         5.4451428205        1.8532357752        4.2966689426
  O         8.3475980948        1.8455484692        9.9282561758
  O         6.9110866308        4.3416554954       15.6329450196
  O         4.3373367868        3.7888317979        4.2421008034
  O         7.2139051384        3.8144793449        9.9619469487
  O         5.7711128775        6.3087208073       15.6586876901
  O         7.4683627010        4.3121545536        4.2651097877
  O         6.0830020460        1.8948502094        9.9154494766
  O         4.6830012692        4.3216654438       15.6776463880
  O         7.5029671409        0.6397603784       12.7907211946
  O         6.0775316699        3.1460299473        1.4340679652
  O         4.6398573847        5.6471279426        7.1065243270
  O         4.3047632633        6.1785507868       12.8024373642
  O         7.2093474581        1.1947108118        1.4249547782
  O         5.7631498382        3.6903660867        7.0974456480
  O         5.4705272336        3.1650124609       12.7960430200
  O         8.3527814903        3.1555894697        1.3928177356
  O         6.9108299477        5.6546887173        7.1388253376
     120
 i =       49, E =     -2168.0253496150
 Ca        -0.0335253385       -0.0383093997        0.0012883031
 Ca         2.8597720206        0.0064880089        5.6927186735
 Ca         1.4139773371        2.5005096650       11.4118234987
 Ca        -0.0494783531       -0.0105321222        8.5302218793
 Ca         2.8727248599       -0.0263379029       14.1794558111
 Ca         1.4354954482        2.4733498212        2.8376494231
  C         0.0654952220        0.0374987197        4.2653017505
  C         2.8488996227        0.0061583154        9.9572177428
  C         1.4327253328        2.4665874545       15.6339330463
  C         0.0483942055        0.0279734061       12.7961590957
  C         2.8651315416        0.0036375407        1.4292757962
  C         1.4364433627        2.4836431165        7.1002249581
  O         1.1070948113       -0.6488308325        4.2467025942
  O         3.9779969770       -0.6290072691        9.9590862270
  O         2.5568672340        1.8373331627       15.6221974985
  O        -0.0008860006        1.2806032633        4.2625182456
  O         2.8791555283        1.2934416466        9.9652992432
  O         1.4421587231        3.7725874337       15.6354096678
  O         3.1991136281        1.8471167019        4.2642877613
  O         1.7377494694       -0.6581254219        9.9291311930
  O         0.3015777826        1.8360595142       15.6645054434
  O         3.1152774304       -1.8878789639       12.8017892581
  O         1.7321446001        0.6515428329        1.4003846727
  O         0.3296613126        3.1295038541        7.0957187028
  O        -0.0772893796        3.6423507180       12.7906621936
  O         2.8381586774       -1.2793151700        1.4425189289
  O         1.4268725669        1.1778739960        7.1310998471
  O         1.0826232750        0.6266095766       12.7918354629
  O         3.9756512387        0.6495113022        1.3976577091
  O         2.5429123882        3.1241292344        7.1097772532
 Ca         4.0162666056       -2.1317694663        0.0630667025
 Ca         7.0130805765       -2.1476098091        5.5172230638
 Ca         5.6393230267        0.4214428594       11.1853147418
 Ca         4.0040592946       -2.1444364939        8.5688872728
 Ca         7.1605615919       -2.0529908963       13.9551241130
 Ca         5.5461444637        0.3973955390        2.7965034804
  C         3.9789910370       -2.6379528402        4.2701095854
  C         6.9177748416       -2.2841547747        9.7697321365
  C         5.4383679135        0.2684410514       15.6670878601
  C         4.2276921629       -2.5117689487       12.8115039182
  C         7.2324754074       -2.1110115895        1.2730675734
  C         5.7141639390        0.4571138877        7.0964361053
  O         5.9368091192       -3.1975091160        4.1927227973
  O         8.8426312125       -3.0613446600        9.9770702433
  O         7.4186354295       -0.5578396762       15.5989970029
  O         4.0088791220       -0.8676094288        4.2201862186
  O         6.8515717886       -0.8821541261        9.6942413765
  O         5.3843574687        1.5857849997       15.5858643817
  O         7.6009861979       -0.4967353872        4.3863321836
  O         5.7971499903       -2.8970976588       10.0364131617
  O         4.3753196920       -0.4366600664       15.6621950963
  O         7.3944834873       -4.3083100857       12.5657924072
  O         5.8891215147       -1.3971370697        1.1679004625
  O         4.5574272724        1.1118481104        7.0612781712
  O         4.2026730602        1.2957323940       12.7487352655
  O         6.8901662415       -4.2036569445        1.4290531862
  O         5.4614544631       -1.6990382684        7.0612202182
  O         5.2882009439       -1.6589608186       12.9247490674
  O         8.3028887612       -1.4911074441        1.3781328014
  O         6.8251761723        0.9661386844        7.1278678662
 Ca         0.1434334559        4.5406255774       -0.0380794404
 Ca         3.1181176679        4.6059341255        5.7329183915
 Ca         1.8023699527        7.2275513681       11.6372464726
 Ca         0.1618929293        4.5484836643        8.4729876657
 Ca         3.1853839857        4.6739457727       14.4063583767
 Ca         1.6452984679        7.1481572691        3.0130612779
  C        -0.2928822912        4.7646227191        4.2595969035
  C         2.9499135894        4.5781337581        9.9224618457
  C         1.4822600387        7.1307235120       15.8202591296
  C        -0.0610756480        4.9176847449       12.7816013312
  C         3.2529034595        4.7183300058        1.4428079625
  C         1.7876735945        7.3209502764        7.2693777511
  O         1.2538711727        3.9061096461        4.3098143422
  O         4.0646696931        3.8705053557       10.0064786985
  O         2.6650615000        6.3745050788       15.8958593459
  O         0.1981982222        6.7400093804        4.3382013195
  O         3.2273562846        6.7039750204        9.9985976785
  O         1.7673414899        9.1873444238       15.6104433894
  O         3.3696267466        6.8313198905        4.1441909145
  O         1.8075116315        4.0063206579        9.9337746559
  O         0.3885683997        6.4700981435       15.5595344899
  O         3.2202958090        2.9913136305       12.8426333732
  O         1.2589442486        5.5801591369        1.4622710356
  O        -0.1977377762        8.0681731136        7.0981283395
  O        -0.0334962360        8.5553534655       13.0264631064
  O         3.2415358504        3.3907620828        1.4707649544
  O         1.7359490003        5.8023196864        7.3651943821
  O         1.2064961411        5.4093512221       12.6676012963
  O         4.2488400816        5.4281077520        1.3996918192
  O         2.8591783491        7.9342256403        7.1451321823
 Ca         4.3434504436        2.5057384050        0.0018952237
 Ca         7.2357567742        2.5718133351        5.6339438041
 Ca         5.7400584855        5.0317609069       11.3958192580
 Ca         4.3406633366        2.5101763071        8.5287795107
 Ca         7.2266098028        2.4557637689       14.1957767175
 Ca         5.8449954573        4.9812266857        2.8966648994
  C         4.3213091910        2.4945494007        4.2656401227
  C         7.2421435927        2.5090244923        9.9412251535
  C         5.7941265191        5.0191078290       15.6506837995
  C         4.3857045067        2.5334910010       12.7956896553
  C         7.2277882827        2.5007750198        1.4182224260
  C         5.7799583099        5.0093072163        7.1130375702
  O         5.4453008920        1.8531449511        4.2985170748
  O         8.3482748314        1.8448107853        9.9267932195
  O         6.9126084903        4.3422454772       15.6326210219
  O         4.3386647305        3.7882013695        4.2397889324
  O         7.2151840606        3.8155347734        9.9623320918
  O         5.7706472913        6.3097766392       15.6597986213
  O         7.4650244416        4.3102539436        4.2650846205
  O         6.0841710417        1.8977889142        9.9128417097
  O         4.6861556736        4.3211968511       15.6802151508
  O         7.5021363231        0.6388164733       12.7900557715
  O         6.0779643003        3.1460441636        1.4348869644
  O         4.6404973638        5.6476521148        7.1063314802
  O         4.3034921180        6.1783097357       12.8031686450
  O         7.2100990465        1.1950032657        1.4251556746
  O         5.7633473610        3.6907253647        7.0966245643
  O         5.4720312734        3.1666236223       12.7959948655
  O         8.3540448433        3.1558882334        1.3909871748
  O         6.9119054465        5.6552687761        7.1404945220
     120
 i =       50, E =     -2168.1432986088
 Ca        -0.0353694412       -0.0403199245        0.0014125248
 Ca         2.8581244081        0.0067526974        5.6934935346
 Ca         1.4132567678        2.5007573781       11.4145622917
 Ca        -0.0521597612       -0.0111522218        8.5300944525
 Ca         2.8725632107       -0.0271235254       14.1766606552
 Ca         1.4348297403        2.4718091008        2.8368717349
  C         0.0679756246        0.0386412593        4.2652998333
  C         2.8474720458        0.0070324560        9.9576404271
  C         1.4324699122        2.4652492001       15.6335639818
  C         0.0481741986        0.0278578980       12.7962054669
  C         2.8634224196        0.0041109636        1.4297221027
  C         1.4358010492        2.4818693571        7.0995517236
  O         1.1085100368       -0.6501116710        4.2487471322
  O         3.9766186981       -0.6299149548        9.9605020471
  O         2.5561689580        1.8366149877       15.6213609001
  O         0.0003262393        1.2829219575        4.2689856346
  O         2.8783452639        1.2937472325        9.9670510579
  O         1.4403690846        3.7692718325       15.6347741530
  O         3.1992507195        1.8472797516        4.2642266976
  O         1.7367136866       -0.6585432770        9.9277635811
  O         0.3006352678        1.8355235325       15.6658176019
  O         3.1111748724       -1.8900934599       12.8017044867
  O         1.7307318861        0.6518416657        1.3990524780
  O         0.3294800914        3.1264494628        7.0933042094
  O        -0.0812196342        3.6398923416       12.7907533371
  O         2.8362543938       -1.2785140739        1.4449677087
  O         1.4261442118        1.1766492830        7.1324100428
  O         1.0811355570        0.6247947584       12.7928691049
  O         3.9737776606        0.6496448318        1.3954025179
  O         2.5431253636        3.1229385275        7.1090734813
 Ca         4.0122592169       -2.1267139558        0.0626922359
 Ca         7.0102794362       -2.1431344828        5.5148196703
 Ca         5.6369464614        0.4268561132       11.1842697129
 Ca         3.9958454313       -2.1406744880        8.5700218917
 Ca         7.1661651842       -2.0437144340       13.9495539628
 Ca         5.5432843531        0.4028023084        2.7946914991
  C         3.9777926633       -2.6434887955        4.2707445617
  C         6.9149692378       -2.2757701575        9.7584899326
  C         5.4357945461        0.2775215535       15.6695533749
  C         4.2261527599       -2.5117540543       12.8123378228
  C         7.2282681019       -2.1031973621        1.2557023437
  C         5.7080813461        0.4660243218        7.1007341987
  O         5.9441767392       -3.2050994727        4.1884344670
  O         8.8486566325       -3.0602729595        9.9788980685
  O         7.4253314148       -0.5571721156       15.5955362900
  O         4.0027457171       -0.8592354445        4.2168326085
  O         6.8398873179       -0.8785947515        9.6893136481
  O         5.3749135969        1.5896897352       15.5821714574
  O         7.6043522467       -0.4910371778        4.3885398548
  O         5.7931050407       -2.8908342788       10.0419575366
  O         4.3729780112       -0.4314495282       15.6636356672
  O         7.3881667025       -4.3056905206       12.5600393297
  O         5.8891733536       -1.3853393047        1.1629475987
  O         4.5580954705        1.1225161107        7.0572451215
  O         4.2020650684        1.2972694345       12.7459095247
  O         6.8858132019       -4.2077592666        1.4316824593
  O         5.4592058810       -1.7043306403        7.0552456418
  O         5.2852125058       -1.6544898046       12.9282716911
  O         8.2984368325       -1.4855291020        1.3815277788
  O         6.8210591667        0.9717083662        7.1270459144
 Ca         0.1422288180        4.5316858916       -0.0392309044
 Ca         3.1215101566        4.6008465736        5.7346672760
 Ca         1.8132123807        7.2277049890       11.6427344855
 Ca         0.1642011028        4.5426911535        8.4735927151
 Ca         3.1889236970        4.6692124705       14.4073776419
 Ca         1.6476633150        7.1437220465        3.0158469338
  C        -0.2984817596        4.7663213393        4.2589078082
  C         2.9564812693        4.5713395938        9.9200282857
  C         1.4883780992        7.1240340988       15.8319991095
  C        -0.0617955259        4.9163613301       12.7808237218
  C         3.2578917754        4.7082510777        1.4384083669
  C         1.7921323339        7.3142702945        7.2868243644
  O         1.2581169900        3.8965971628        4.3131776941
  O         4.0632145755        3.8605462779       10.0102322218
  O         2.6625296749        6.3624049949       15.9005406840
  O         0.1950708530        6.7501742534        4.3423159072
  O         3.2315305122        6.7095230550       10.0018023220
  O         1.7712122201        9.1919475550       15.6090403577
  O         3.3762678063        6.8313232989        4.1418785048
  O         1.8110658940        4.0017333651        9.9322071325
  O         0.3913926528        6.4636424528       15.5542066813
  O         3.2211562456        2.9898524746       12.8454412900
  O         1.2538850386        5.5811797301        1.4678924854
  O        -0.2038523464        8.0661102860        7.0953278433
  O        -0.0343023301        8.5485037907       13.0322663923
  O         3.2511685335        3.3859133375        1.4750695781
  O         1.7463644932        5.7967163212        7.3703393956
  O         1.2087547387        5.4046300860       12.6640859479
  O         4.2509167392        5.4216318578        1.4005975454
  O         2.8620456801        7.9274867052        7.1418398073
 Ca         4.3446524276        2.5061275146        0.0018928132
 Ca         7.2379103202        2.5757807095        5.6310155323
 Ca         5.7391093402        5.0336004028       11.3973502480
 Ca         4.3415294539        2.5110160348        8.5286634283
 Ca         7.2277158319        2.4540642946       14.1941790470
 Ca         5.8495936225        4.9811911698        2.8996826455
  C         4.3214492895        2.4943555452        4.2656390008
  C         7.2440106492        2.5102525371        9.9403033936
  C         5.7961490164        5.0201113625       15.6515828021
  C         4.3860766530        2.5337815138       12.7956656048
  C         7.2292043917        2.5010751161        1.4178528504
  C         5.7809060175        5.0103159529        7.1134224317
  O         5.4457449834        1.8538526332        4.3003613498
  O         8.3494494805        1.8437984541        9.9253587494
  O         6.9141437546        4.3429264561       15.6322623888
  O         4.3392167203        3.7872854052        4.2373987177
  O         7.2165614795        3.8165922538        9.9627479149
  O         5.7714530644        6.3109514954       15.6613856368
  O         7.4618641687        4.3084244749        4.2650507677
  O         6.0854137447        1.9007929411        9.9101653070
  O         4.6893703512        4.3207600058       15.6828780949
  O         7.5013036222        0.6377685127       12.7893222932
  O         6.0785162558        3.1460125346        1.4357764315
  O         4.6412234484        5.6482496013        7.1061105255
  O         4.3021130823        6.1781159486       12.8039578086
  O         7.2109327128        1.1953026899        1.4253937660
  O         5.7635610100        3.6912373793        7.0957315290
  O         5.4739100179        3.1672750338       12.7957291018
  O         8.3553944818        3.1561540344        1.3891073712
  O         6.9133017899        5.6562600565        7.1427171277
     120
 i =       51, E =     -2168.2565837279
 Ca        -0.0372867526       -0.0424113222        0.0014211431
 Ca         2.8564149993        0.0070459556        5.6944186839
 Ca         1.4125424419        2.5010624402       11.4174991863
 Ca        -0.0550073788       -0.0118187284        8.5300584132
 Ca         2.8724752383       -0.0278920088       14.1737204507
 Ca         1.4341562785        2.4701701960        2.8359836037
  C         0.0705684133        0.0399276077        4.2652800250
  C         2.8461375933        0.0076916463        9.9581323048
  C         1.4321507357        2.4632268818       15.6331593064
  C         0.0475529278        0.0275002909       12.7962169440
  C         2.8615207069        0.0045276281        1.4301594193
  C         1.4355729199        2.4801723223        7.0988118556
  O         1.1077990732       -0.6522545008        4.2467427351
  O         3.9757347224       -0.6278079800        9.9623203420
  O         2.5555106911        1.8357499972       15.6205341964
  O         0.0009804417        1.2844890875        4.2649784762
  O         2.8768961668        1.2939265876        9.9686696709
  O         1.4417622927        3.7673957778       15.6329190815
  O         3.1993616518        1.8473767009        4.2641480207
  O         1.7356211932       -0.6589476683        9.9263057807
  O         0.2995169005        1.8347401251       15.6672307339
  O         3.1069924048       -1.8924436740       12.8017332222
  O         1.7291491834        0.6521690001        1.3976804099
  O         0.3286631075        3.1238530758        7.0904207810
  O        -0.0853027034        3.6374303316       12.7908262129
  O         2.8334556894       -1.2779339309        1.4475246408
  O         1.4254350385        1.1753396936        7.1337950650
  O         1.0799172027        0.6244968822       12.7917936621
  O         3.9725163552        0.6506718622        1.3950567119
  O         2.5427148346        3.1196796249        7.1113962191
 Ca         4.0084614450       -2.1217417155        0.0619928486
 Ca         7.0074387227       -2.1385789182        5.5125506607
 Ca         5.6344215976        0.4321622140       11.1836079247
 Ca         3.9874471318       -2.1371306364        8.5710645932
 Ca         7.1721130778       -2.0343601887       13.9443406684
 Ca         5.5404352565        0.4082457662        2.7927793756
  C         3.9766560486       -2.6490321007        4.2715380364
  C         6.9119266584       -2.2673475943        9.7476265241
  C         5.4331357153        0.2864904027       15.6718013635
  C         4.2246669613       -2.5118227001       12.8131346918
  C         7.2235977456       -2.0949397080        1.2376434361
  C         5.7020899986        0.4749026327        7.1050595488
  O         5.9503824493       -3.2132323468        4.1840634493
  O         8.8543333747       -3.0591516757        9.9812336339
  O         7.4325075527       -0.5563813266       15.5926181230
  O         3.9961932878       -0.8506096140        4.2130826326
  O         6.8286592092       -0.8753765866        9.6843568827
  O         5.3662216615        1.5929311365       15.5786891446
  O         7.6080378521       -0.4850097528        4.3909616756
  O         5.7889776495       -2.8836784120       10.0472568548
  O         4.3710503644       -0.4263573905       15.6652281498
  O         7.3818167439       -4.3029649061       12.5543632755
  O         5.8900333850       -1.3735115242        1.1579603206
  O         4.5584833012        1.1328957602        7.0527699213
  O         4.2017234518        1.2987427050       12.7427936599
  O         6.8822421659       -4.2123542153        1.4349056390
  O         5.4571043125       -1.7094194820        7.0492021526
  O         5.2826300389       -1.6501476464       12.9319136113
  O         8.2937038127       -1.4801073253        1.3850801854
  O         6.8172451156        0.9771041690        7.1258320154
 Ca         0.1408119726        4.5227053569       -0.0403672631
 Ca         3.1249758979        4.5959241289        5.7363878933
 Ca         1.8242434759        7.2281321621       11.6479049755
 Ca         0.1665290484        4.5372212094        8.4745532839
 Ca         3.1922713412        4.6643737462       14.4080332599
 Ca         1.6501719151        7.1392001585        3.0184309057
  C        -0.3040186143        4.7681106424        4.2580455921
  C         2.9629989024        4.5646310313        9.9177647322
  C         1.4941635590        7.1170344070       15.8433160232
  C        -0.0625807696        4.9151354623       12.7799070186
  C         3.2626064036        4.6978386088        1.4340124320
  C         1.7970484175        7.3075900508        7.3046260046
  O         1.2623660542        3.8866332927        4.3168932256
  O         4.0614818009        3.8516300325       10.0137351008
  O         2.6597629237        6.3508745032       15.9052722563
  O         0.1909397063        6.7596443625        4.3464236026
  O         3.2357657956        6.7148250865       10.0045564062
  O         1.7750507995        9.1962732945       15.6074380531
  O         3.3832825466        6.8313853601        4.1394015820
  O         1.8146592851        3.9976930393        9.9304419571
  O         0.3949809330        6.4562703298       15.5487330625
  O         3.2221060510        2.9886421827       12.8485512012
  O         1.2491475702        5.5825242332        1.4736451834
  O        -0.2101340022        8.0643293243        7.0918410984
  O        -0.0350655412        8.5415783994       13.0379685888
  O         3.2603082934        3.3808725799        1.4798588456
  O         1.7571625112        5.7916862082        7.3755666266
  O         1.2111477725        5.4003162492       12.6605882390
  O         4.2530055370        5.4156526116        1.4018042759
  O         2.8645196764        7.9204875798        7.1385801573
 Ca         4.3459093888        2.5065295427        0.0018875041
 Ca         7.2401507961        2.5798092894        5.6279790313
 Ca         5.7381440718        5.0355153528       11.3990347783
 Ca         4.3424456373        2.5119157785        8.5285382558
 Ca         7.2288920168        2.4523042089       14.1924422068
 Ca         5.8543089266        4.9811875675        2.9028095783
  C         4.3215039325        2.4942224422        4.2656194067
  C         7.2459304203        2.5115496964        9.9393005773
  C         5.7982914177        5.0211390092       15.6525586675
  C         4.3862552271        2.5339162164       12.7956366783
  C         7.2306317324        2.5013397113        1.4174786413
  C         5.7818941230        5.0113874120        7.1138258274
  O         5.4458951807        1.8537726423        4.3024287561
  O         8.3510602638        1.8439260925        9.9240522629
  O         6.9157655935        4.3436794287       15.6318623837
  O         4.3398688197        3.7876124766        4.2360694374
  O         7.2180730595        3.8176878429        9.9632092247
  O         5.7717282400        6.3122313691       15.6626899010
  O         7.4588834826        4.3067366299        4.2650093160
  O         6.0867569925        1.9038990300        9.9073800860
  O         4.6927093873        4.3203910234       15.6856614803
  O         7.5004711157        0.6365949134       12.7885133909
  O         6.0792154183        3.1459585014        1.4367519030
  O         4.6420660716        5.6489544435        7.1058635682
  O         4.3006294824        6.1779808933       12.8048207351
  O         7.2118899577        1.1956298766        1.4256680437
  O         5.7638291374        3.6918667760        7.0947426246
  O         5.4758499275        3.1684301701       12.7960651034
  O         8.3567635579        3.1570672780        1.3871269938
  O         6.9144055068        5.6569189389        7.1444228801
     120
 i =       52, E =     -2168.3629492650
 Ca        -0.0392964056       -0.0446186864        0.0014464881
 Ca         2.8546441339        0.0073746872        5.6954222738
 Ca         1.4118560947        2.5014064531       11.4205262879
 Ca        -0.0580011688       -0.0125076457        8.5300082880
 Ca         2.8724165831       -0.0286597205       14.1706604764
 Ca         1.4335427666        2.4684931370        2.8349428928
  C         0.0733029055        0.0410431565        4.2652016829
  C         2.8446785006        0.0084708562        9.9586882556
  C         1.4318681960        2.4615456468       15.6327025340
  C         0.0470316791        0.0272075653       12.7962415359
  C         2.8596584531        0.0050130055        1.4306340119
  C         1.4351423561        2.4782807473        7.0981326191
  O         1.1075131617       -0.6531560108        4.2461511514
  O         3.9746090465       -0.6252858448        9.9644964642
  O         2.5548153960        1.8348040949       15.6197331698
  O        -0.0017952795        1.2736911726        4.2674901618
  O         2.8761583101        1.2943328185        9.9685646243
  O         1.4434694284        3.7623622983       15.6327697412
  O         3.1995026424        1.8475283355        4.2640521698
  O         1.7345120680       -0.6594142322        9.9247930963
  O         0.2984090677        1.8340152581       15.6686737842
  O         3.1025711133       -1.8949342157       12.8018133208
  O         1.7275303822        0.6524954454        1.3962421331
  O         0.3265185900        3.1215017388        7.0863582093
  O        -0.0896325736        3.6348337314       12.7908455089
  O         2.8290769252       -1.2768015905        1.4497958132
  O         1.4246881923        1.1738984405        7.1351977005
  O         1.0788197911        0.6239621718       12.7914406977
  O         3.9712292272        0.6515282009        1.3955652424
  O         2.5420306754        3.1178738267        7.1132339450
 Ca         4.0047304505       -2.1167230381        0.0612275111
 Ca         7.0046190102       -2.1338933172        5.5102568228
 Ca         5.6318285865        0.4374740097       11.1830853921
 Ca         3.9788836748       -2.1335599359        8.5720911249
 Ca         7.1781534048       -2.0249574211       13.9393741450
 Ca         5.5376426751        0.4136466676        2.7909054900
  C         3.9753694191       -2.6543883818        4.2724007613
  C         6.9087779484       -2.2587851860        9.7367640162
  C         5.4306081972        0.2954021889       15.6738947016
  C         4.2231961785       -2.5118255703       12.8139926700
  C         7.2191178003       -2.0865956891        1.2199052902
  C         5.6959163587        0.4837343426        7.1087873278
  O         5.9555702594       -3.2204673919        4.1799707360
  O         8.8603204209       -3.0579964865        9.9838532245
  O         7.4396488835       -0.5556108433       15.5901465820
  O         3.9894648788       -0.8418993881        4.2091263954
  O         6.8178053136       -0.8718128051        9.6794707243
  O         5.3572743979        1.5954384586       15.5758039534
  O         7.6119487012       -0.4793525753        4.3934907871
  O         5.7852773695       -2.8760790009       10.0517512727
  O         4.3694551133       -0.4215652707       15.6670085674
  O         7.3752315709       -4.3001633081       12.5486428065
  O         5.8913722929       -1.3619478626        1.1528191889
  O         4.5584434034        1.1427148473        7.0483146420
  O         4.2015223193        1.3002802301       12.7394033747
  O         6.8783365692       -4.2161829854        1.4382098751
  O         5.4553902885       -1.7142141448        7.0436809857
  O         5.2800168456       -1.6457338082       12.9357037733
  O         8.2889244907       -1.4745078840        1.3881528155
  O         6.8136637495        0.9820352191        7.1246208634
 Ca         0.1393548643        4.5135359188       -0.0414375379
 Ca         3.1283461531        4.5910566660        5.7381475815
 Ca         1.8353561529        7.2286926793       11.6528238639
 Ca         0.1689298931        4.5317575682        8.4755908032
 Ca         3.1955927843        4.6594626992       14.4085204382
 Ca         1.6527998137        7.1345948496        3.0211457731
  C        -0.3092474782        4.7696859142        4.2571737538
  C         2.9694797362        4.5580491041        9.9156000206
  C         1.4999742117        7.1098088172       15.8543469039
  C        -0.0632972879        4.9138778068       12.7789820596
  C         3.2673789997        4.6877287049        1.4302877038
  C         1.8019000889        7.3004389550        7.3219065182
  O         1.2665020134        3.8764056703        4.3207701137
  O         4.0586909655        3.8427542221       10.0168382587
  O         2.6573066989        6.3395121807       15.9101991851
  O         0.1871508746        6.7677053215        4.3503157654
  O         3.2391634966        6.7193787480       10.0072962815
  O         1.7790624488        9.2006805842       15.6056882155
  O         3.3901080742        6.8318428759        4.1367993404
  O         1.8181178495        3.9938761043        9.9284762031
  O         0.3995643155        6.4489984040       15.5438601050
  O         3.2231715685        2.9874972535       12.8519414141
  O         1.2445031979        5.5836005315        1.4790812777
  O        -0.2161999712        8.0623994007        7.0879625782
  O        -0.0359010071        8.5343328768       13.0436678077
  O         3.2688277639        3.3756424329        1.4846489361
  O         1.7678367928        5.7871612637        7.3809268900
  O         1.2136102394        5.3959489029       12.6569434277
  O         4.2550334641        5.4099300419        1.4029077436
  O         2.8672200398        7.9136377938        7.1357978090
 Ca         4.3471655838        2.5070062285        0.0019485093
 Ca         7.2424687074        2.5838833437        5.6249068257
 Ca         5.7371760003        5.0374777367       11.4008173280
 Ca         4.3434083531        2.5127975922        8.5283835868
 Ca         7.2301020573        2.4505120440       14.1906117756
 Ca         5.8590825668        4.9812360157        2.9059404789
  C         4.3215280380        2.4943048368        4.2656401491
  C         7.2479243520        2.5128666507        9.9382523369
  C         5.8004316706        5.0222439699       15.6535804586
  C         4.3863603975        2.5340172623       12.7956159867
  C         7.2320780462        2.5016011376        1.4170984079
  C         5.7828398016        5.0124790348        7.1142207997
  O         5.4466485643        1.8548248744        4.3043871085
  O         8.3533839806        1.8440575370        9.9223193629
  O         6.9174919079        4.3444704325       15.6314292527
  O         4.3419203261        3.7872766220        4.2341962665
  O         7.2196447378        3.8188639096        9.9637065656
  O         5.7723850110        6.3132120361       15.6648240194
  O         7.4559549473        4.3050817638        4.2649906409
  O         6.0881918638        1.9070648496        9.9045446193
  O         4.6961645413        4.3200741551       15.6885063983
  O         7.4996524871        0.6353397556       12.7876689630
  O         6.0799809565        3.1458792631        1.4377772039
  O         4.6430144550        5.6497312809        7.1056262303
  O         4.2990914268        6.1778934710       12.8057145856
  O         7.2129697610        1.1960286255        1.4259448252
  O         5.7641167632        3.6925531046        7.0937068720
  O         5.4778993943        3.1692349693       12.7963765646
  O         8.3585979007        3.1574631502        1.3849405467
  O         6.9158998183        5.6573434853        7.1464939588
     120
 i =       53, E =     -2168.4664852288
 Ca        -0.0415075994       -0.0470665229        0.0014786434
 Ca         2.8527739161        0.0077069369        5.6965502739
 Ca         1.4111717494        2.5017908389       11.4237403557
 Ca        -0.0613239492       -0.0132416115        8.5299455246
 Ca         2.8723698121       -0.0294430193       14.1673648429
 Ca         1.4328879795        2.4666990913        2.8338138572
  C         0.0761978162        0.0399940554        4.2652230768
  C         2.8430409823        0.0095267419        9.9592560765
  C         1.4316475692        2.4593737975       15.6322574634
  C         0.0467909683        0.0270833153       12.7963041928
  C         2.8577242603        0.0057613445        1.4311783739
  C         1.4341270422        2.4764500483        7.0974725150
  O         1.1076181598       -0.6551037197        4.2452945583
  O         3.9738659902       -0.6243745017        9.9662478392
  O         2.5541632154        1.8335201124       15.6189006430
  O        -0.0031886116        1.2745030609        4.2676113077
  O         2.8743408713        1.2944628706        9.9698282212
  O         1.4435490231        3.7598717918       15.6309448286
  O         3.1996807764        1.8477029771        4.2639438176
  O         1.7333715134       -0.6599117148        9.9231863016
  O         0.2971898093        1.8332440382       15.6702028680
  O         3.0978114590       -1.8975148902       12.8020133614
  O         1.7257474691        0.6529801021        1.3946734099
  O         0.3253811338        3.1183534632        7.0841132406
  O        -0.0941465460        3.6319563945       12.7907674211
  O         2.8262667075       -1.2762620761        1.4525664412
  O         1.4238332842        1.1723584892        7.1366822042
  O         1.0771219823        0.6230116907       12.7911725771
  O         3.9686544386        0.6514845776        1.3941436331
  O         2.5422316994        3.1159597933        7.1136577826
 Ca         4.0011150045       -2.1116543502        0.0602828842
 Ca         7.0017371847       -2.1291099741        5.5080700508
 Ca         5.6291252797        0.4427700294       11.1828444827
 Ca         3.9699463285       -2.1300721788        8.5730508911
 Ca         7.1848269493       -2.0151859127       13.9349227270
 Ca         5.5349550047        0.4189323757        2.7891399187
  C         3.9742386239       -2.6591937336        4.2733875080
  C         6.9053468257       -2.2498790794        9.7260618426
  C         5.4283171059        0.3042434317       15.6757518884
  C         4.2216245864       -2.5120870349       12.8148763439
  C         7.2142849409       -2.0778597310        1.2016856258
  C         5.6896597777        0.4924705283        7.1118962954
  O         5.9601674211       -3.2267842503        4.1761228713
  O         8.8659823102       -3.0565280553        9.9857680362
  O         7.4470959548       -0.5551335898       15.5875201782
  O         3.9824829183       -0.8328339744        4.2045950647
  O         6.8070250667       -0.8678080130        9.6746633240
  O         5.3469484764        1.5974490556       15.5722570325
  O         7.6162459864       -0.4741021418        4.3959767641
  O         5.7821477495       -2.8682355813       10.0553297955
  O         4.3682446493       -0.4169662991       15.6690990825
  O         7.3681366265       -4.2970661379       12.5429060711
  O         5.8938178387       -1.3512570491        1.1479166264
  O         4.5576105017        1.1525974714        7.0436824236
  O         4.2016016428        1.3016524654       12.7354965707
  O         6.8738163931       -4.2199145590        1.4426561362
  O         5.4537648662       -1.7192324728        7.0383559848
  O         5.2777038412       -1.6420119219       12.9395530025
  O         8.2839803113       -1.4688222710        1.3909802072
  O         6.8101105598        0.9863351722        7.1235583559
 Ca         0.1376412681        4.5040630681       -0.0424404706
 Ca         3.1316198152        4.5862636311        5.7399177977
 Ca         1.8470709254        7.2296353539       11.6571309801
 Ca         0.1713896529        4.5263572135        8.4768365956
 Ca         3.1988213569        4.6544480140       14.4087180082
 Ca         1.6555042777        7.1298430880        3.0237607634
  C        -0.3140495104        4.7711304663        4.2561555643
  C         2.9759693762        4.5515821616        9.9137313255
  C         1.5061196345        7.1021910188       15.8652158257
  C        -0.0642852292        4.9126553268       12.7780778194
  C         3.2719602418        4.6774979359        1.4269298586
  C         1.8070176985        7.2928461052        7.3393561175
  O         1.2709222038        3.8657618484        4.3252010805
  O         4.0553201456        3.8330461949       10.0216617983
  O         2.6549962363        6.3279904882       15.9151062045
  O         0.1840405035        6.7746878924        4.3540116895
  O         3.2433631252        6.7257483947       10.0101460961
  O         1.7830908602        9.2046143371       15.6040765900
  O         3.3967724353        6.8328409894        4.1342130381
  O         1.8215118844        3.9905522253        9.9262296748
  O         0.4051291991        6.4421856436       15.5399141256
  O         3.2242445702        2.9866404843       12.8558763071
  O         1.2397183007        5.5848607838        1.4844086188
  O        -0.2232103637        8.0599369057        7.0836626349
  O        -0.0367358371        8.5264645895       13.0492725828
  O         3.2770453000        3.3696001214        1.4897551313
  O         1.7783779542        5.7840086708        7.3863012149
  O         1.2157111544        5.3921739243       12.6532533369
  O         4.2566443325        5.4045356739        1.4039889125
  O         2.8699230441        7.9066169781        7.1334542732
 Ca         4.3484386623        2.5076130184        0.0021377024
 Ca         7.2449544689        2.5881400380        5.6217895461
 Ca         5.7362277088        5.0395820603       11.4028218271
 Ca         4.3445155407        2.5136633491        8.5281098580
 Ca         7.2314563374        2.4486418274       14.1885709482
 Ca         5.8640956959        4.9813786493        2.9091728720
  C         4.3216465777        2.4942941523        4.2656603316
  C         7.2502800897        2.5142612479        9.9370699793
  C         5.8027773462        5.0233956763       15.6547609530
  C         4.3865533964        2.5341439229       12.7956074933
  C         7.2336316704        2.5018331832        1.4166802929
  C         5.7838237729        5.0136317407        7.1146466653
  O         5.4471251368        1.8550781196        4.3063960141
  O         8.3544439718        1.8439185709        9.9207552704
  O         6.9193764090        4.3453246611       15.6309032440
  O         4.3432681495        3.7873663885        4.2319626279
  O         7.2213719310        3.8201098714        9.9643045078
  O         5.7723691977        6.3146367894       15.6661545066
  O         7.4531795181        4.3034817647        4.2649621936
  O         6.0898598684        1.9103895648        9.9015545672
  O         4.6998393903        4.3198195059       15.6915271659
  O         7.4988210898        0.6338876495       12.7867140146
  O         6.0809433706        3.1457811190        1.4389192566
  O         4.6441810709        5.6506741947        7.1053674694
  O         4.2973739455        6.1778674235       12.8067162049
  O         7.2142899685        1.1965619004        1.4262571767
  O         5.7644415704        3.6933796346        7.0925353245
  O         5.4796895939        3.1702255199       12.7965046509
  O         8.3600771966        3.1582554626        1.3827645166
  O         6.9171883383        5.6581908176        7.1483708625
     120
 i =       54, E =     -2168.5655287869
 Ca        -0.0437873253       -0.0496074955        0.0015227418
 Ca         2.8508835073        0.0080275739        5.6976550072
 Ca         1.4105533644        2.5022605721       11.4270187244
 Ca        -0.0647661088       -0.0139938554        8.5298480145
 Ca         2.8724242597       -0.0302124577       14.1640140505
 Ca         1.4321758457        2.4648598517        2.8327213232
  C         0.0786961209        0.0405584239        4.2651621873
  C         2.8415155828        0.0103339228        9.9598575439
  C         1.4313448889        2.4573482105       15.6317696415
  C         0.0461234244        0.0267107468       12.7963508578
  C         2.8554510214        0.0062459378        1.4317026883
  C         1.4334708366        2.4745305884        7.0967858053
  O         1.1080216495       -0.6572367241        4.2445862440
  O         3.9729379609       -0.6233593777        9.9682032011
  O         2.5534884035        1.8322162812       15.6181466553
  O        -0.0043744334        1.2748052212        4.2676138852
  O         2.8725515267        1.2947509766        9.9711905036
  O         1.4440064776        3.7577729382       15.6293213239
  O         3.1999237077        1.8479251015        4.2638184265
  O         1.7322315232       -0.6604199414        9.9215565291
  O         0.2959703495        1.8324287350       15.6717605967
  O         3.0927394855       -1.9005018854       12.8022735742
  O         1.7238614668        0.6534643346        1.3930664648
  O         0.3239216080        3.1154129931        7.0815918547
  O        -0.0991645937        3.6289843302       12.7906648606
  O         2.8233302417       -1.2756673549        1.4552262198
  O         1.4229770289        1.1707903194        7.1382202897
  O         1.0758630568        0.6223239564       12.7907454023
  O         3.9663301258        0.6516774745        1.3930115519
  O         2.5422772991        3.1138471410        7.1147310485
 Ca         3.9977788844       -2.1068285737        0.0591071978
 Ca         6.9989928155       -2.1243973182        5.5060564079
 Ca         5.6263530324        0.4478413939       11.1829575253
 Ca         3.9610246600       -2.1269016794        8.5738195607
 Ca         7.1917518753       -2.0056188570       13.9310105515
 Ca         5.5323686697        0.4239172431        2.7874359759
  C         3.9730564069       -2.6632448561        4.2744617467
  C         6.9017046972       -2.2408496567        9.7159248248
  C         5.4260470652        0.3124913306       15.6772556981
  C         4.2199848899       -2.5125196714       12.8157403441
  C         7.2096300203       -2.0689171706        1.1838750959
  C         5.6835658215        0.5010003911        7.1145943049
  O         5.9648315175       -3.2327091888        4.1724883115
  O         8.8714290542       -3.0550885528        9.9872791801
  O         7.4542765483       -0.5549998793       15.5849870797
  O         3.9764480819       -0.8237329891        4.1999474345
  O         6.7962730074       -0.8639653591        9.6696661542
  O         5.3329920315        1.6017214871       15.5672661966
  O         7.6204337367       -0.4694258509        4.3981554295
  O         5.7794827492       -2.8608068941       10.0585236133
  O         4.3674313272       -0.4127491421       15.6714074053
  O         7.3608449489       -4.2938737180       12.5379829928
  O         5.8974731428       -1.3404232956        1.1430481293
  O         4.5568189810        1.1626047085        7.0385370407
  O         4.2020198889        1.3028940072       12.7311157964
  O         6.8689226667       -4.2248018281        1.4466386103
  O         5.4523312151       -1.7241938076        7.0331822896
  O         5.2756556350       -1.6388813647       12.9432643012
  O         8.2788873597       -1.4636068608        1.3934001976
  O         6.8065247316        0.9898254913        7.1226861802
 Ca         0.1356790343        4.4947558184       -0.0432998043
 Ca         3.1347512564        4.5817824718        5.7415038704
 Ca         1.8587365518        7.2307882414       11.6609887931
 Ca         0.1737841750        4.5213690469        8.4783008094
 Ca         3.2018046877        4.6495242748       14.4085733201
 Ca         1.6582091046        7.1252535168        3.0261509839
  C        -0.3182327366        4.7721493666        4.2550739465
  C         2.9820545613        4.5454165174        9.9122496134
  C         1.5122161376        7.0945025329       15.8757542648
  C        -0.0654515919        4.9114559386       12.7771947179
  C         3.2764800288        4.6674604324        1.4241078404
  C         1.8122904175        7.2854365922        7.3561456735
  O         1.2758350021        3.8559420424        4.3297782252
  O         4.0512891949        3.8189303165       10.0275746770
  O         2.6529329121        6.3165275056       15.9197745796
  O         0.1813323491        6.7815534432        4.3575298135
  O         3.2469217753        6.7320766112       10.0128917643
  O         1.7869920761        9.2084776367       15.6026639529
  O         3.4029574969        6.8340508824        4.1319300119
  O         1.8247708921        3.9877629969        9.9237392749
  O         0.4104501662        6.4360946209       15.5367213739
  O         3.2253614082        2.9860997096       12.8603295425
  O         1.2352377286        5.5863581553        1.4894568229
  O        -0.2307308657        8.0577058386        7.0806050809
  O        -0.0375933684        8.5184143500       13.0539110869
  O         3.2854427318        3.3638081960        1.4953915373
  O         1.7893370312        5.7816434008        7.3920478112
  O         1.2174682524        5.3889158131       12.6495659192
  O         4.2575869565        5.3995251780        1.4048680683
  O         2.8723510153        7.8997756297        7.1314168622
 Ca         4.3497419978        2.5082993933        0.0024042644
 Ca         7.2475376544        2.5923469776        5.6187008299
 Ca         5.7353300522        5.0417080493       11.4049487568
 Ca         4.3456768322        2.5145896947        8.5278250519
 Ca         7.2328575422        2.4468020593       14.1864134028
 Ca         5.8691379769        4.9815982099        2.9123611746
  C         4.3217295721        2.4942986548        4.2656558505
  C         7.2525078464        2.5157684022        9.9358452297
  C         5.8051554796        5.0246086991       15.6559754718
  C         4.3865346072        2.5341569857       12.7955992489
  C         7.2352153117        2.5020812671        1.4162697968
  C         5.7848040063        5.0148197514        7.1150605450
  O         5.4477754142        1.8556084704        4.3083795593
  O         8.3558754997        1.8437759023        9.9191391360
  O         6.9212704694        4.3462671117       15.6303119704
  O         4.3444679642        3.7874234451        4.2298090356
  O         7.2231815313        3.8213829607        9.9649705451
  O         5.7728085025        6.3160530366       15.6676564472
  O         7.4507016037        4.3020689891        4.2649172421
  O         6.0915546696        1.9137316270        9.8985146328
  O         4.7035408455        4.3195705196       15.6946399476
  O         7.4979968255        0.6323064327       12.7856996254
  O         6.0819914391        3.1456634556        1.4401218413
  O         4.6455075913        5.6517732229        7.1050992922
  O         4.2955472971        6.1779068413       12.8077659687
  O         7.2158050379        1.1971188331        1.4265915586
  O         5.7648029952        3.6943052623        7.0912998868
  O         5.4816187450        3.1712341387       12.7966311649
  O         8.3615068001        3.1591256667        1.3805851082
  O         6.9186617081        5.6590464124        7.1504483534
     120
 i =       55, E =     -2168.6599129908
 Ca        -0.0462184310       -0.0523474672        0.0015983894
 Ca         2.8489137554        0.0083482103        5.6987623129
 Ca         1.4099889670        2.5028214617       11.4304347500
 Ca        -0.0684420497       -0.0147745198        8.5297086164
 Ca         2.8725791610       -0.0309781661       14.1605159208
 Ca         1.4314280412        2.4629685997        2.8316368084
  C         0.0814387357        0.0412427189        4.2650796939
  C         2.8399263545        0.0111533952        9.9605245032
  C         1.4310345349        2.4553411973       15.6312406017
  C         0.0455160888        0.0263718842       12.7964192550
  C         2.8530668026        0.0067372487        1.4322343557
  C         1.4327705561        2.4725857438        7.0961075727
  O         1.1083636928       -0.6594030768        4.2438471246
  O         3.9720260883       -0.6220962129        9.9702225060
  O         2.5527179330        1.8308507149       15.6174234400
  O        -0.0057483365        1.2745656758        4.2677899027
  O         2.8706949420        1.2948553522        9.9724055204
  O         1.4446410545        3.7558571222       15.6277243600
  O         3.2001527533        1.8481241027        4.2636795030
  O         1.7310417561       -0.6609746651        9.9198531449
  O         0.2946981182        1.8316019767       15.6733800592
  O         3.0873680252       -1.9042785941       12.8024929902
  O         1.7217904965        0.6539889491        1.3913987566
  O         0.3223324129        3.1123629986        7.0789884270
  O        -0.1050707325        3.6261465763       12.7906036774
  O         2.8201972601       -1.2750935054        1.4578200094
  O         1.4220858319        1.1691075802        7.1398068164
  O         1.0744376871        0.6214881328       12.7903908183
  O         3.9639508675        0.6518633311        1.3916901839
  O         2.5422769168        3.1117372667        7.1160067851
 Ca         3.9945071764       -2.1019745874        0.0578048789
 Ca         6.9962524595       -2.1196388903        5.5042936246
 Ca         5.6234790061        0.4529771826       11.1832163579
 Ca         3.9518137140       -2.1238455886        8.5744906240
 Ca         7.1991108779       -1.9959104059       13.9273477882
 Ca         5.5298370224        0.4288158979        2.7857214472
  C         3.9718700659       -2.6669478207        4.2756067835
  C         6.8979193091       -2.2317206963        9.7059532259
  C         5.4235391300        0.3213650284       15.6784871054
  C         4.2181624033       -2.5131293404       12.8166089641
  C         7.2045417414       -2.0594261623        1.1666321795
  C         5.6772729585        0.5097661183        7.1170207339
  O         5.9697539259       -3.2387180938        4.1689122653
  O         8.8769036668       -3.0543376434        9.9884807003
  O         7.4611867014       -0.5549613162       15.5825130642
  O         3.9709393176       -0.8135101377        4.1949442045
  O         6.7856152859       -0.8605137587        9.6644617822
  O         5.3239074689        1.6069505060       15.5592782360
  O         7.6245910400       -0.4648919304        4.4001873273
  O         5.7770378264       -2.8535479884       10.0616090119
  O         4.3668546506       -0.4087495080       15.6738972718
  O         7.3530147857       -4.2905171951       12.5338955106
  O         5.9008579039       -1.3285164197        1.1377121541
  O         4.5566914284        1.1726012092        7.0325644636
  O         4.2027043305        1.3040615550       12.7260027003
  O         6.8642300478       -4.2300648302        1.4494075808
  O         5.4511154765       -1.7296908788        7.0280879256
  O         5.2736410495       -1.6361300314       12.9469431495
  O         8.2739833273       -1.4584256389        1.3953170400
  O         6.8027576615        0.9927428788        7.1220164870
 Ca         0.1334978440        4.4852704705       -0.0440770871
 Ca         3.1378713538        4.5774061779        5.7430549117
 Ca         1.8707341635        7.2322135959       11.6646787748
 Ca         0.1762130621        4.5164468131        8.4798966849
 Ca         3.2047973644        4.6444871225       14.4082789501
 Ca         1.6610271963        7.1206171894        3.0282272443
  C        -0.3222091280        4.7729796607        4.2538816095
  C         2.9884333100        4.5387501647        9.9111154451
  C         1.5182617353        7.0866785753       15.8863651364
  C        -0.0668600094        4.9101738515       12.7763072272
  C         3.2808393120        4.6571672251        1.4217889272
  C         1.8178535189        7.2776043707        7.3724690432
  O         1.2819204438        3.8460294240        4.3347412941
  O         4.0515256629        3.8080972627       10.0350473232
  O         2.6509134787        6.3054055174       15.9243967087
  O         0.1787083889        6.7886801791        4.3610341694
  O         3.2502095389        6.7381361242       10.0154945629
  O         1.7902932297        9.2127837993       15.6014142741
  O         3.4089945791        6.8353295468        4.1298213251
  O         1.8279530054        3.9852668477        9.9209851333
  O         0.4156094974        6.4303273475       15.5338160931
  O         3.2265236639        2.9857985385       12.8655739997
  O         1.2305909680        5.5882381809        1.4941853065
  O        -0.2378607002        8.0558100116        7.0785665492
  O        -0.0385853673        8.5096916846       13.0576772410
  O         3.2940981001        3.3585966266        1.5016879238
  O         1.8007047919        5.7788455930        7.3981940116
  O         1.2189327682        5.3858503230       12.6458229035
  O         4.2579669987        5.3946696060        1.4054874602
  O         2.8749003977        7.8930834532        7.1297139827
 Ca         4.3510428395        2.5091418628        0.0029135051
 Ca         7.2502752677        2.5966565491        5.6155296275
 Ca         5.7344500267        5.0438889263       11.4072579395
 Ca         4.3469779165        2.5154651596        8.5273359290
 Ca         7.2343062412        2.4449501805       14.1840854583
 Ca         5.8743404418        4.9819126797        2.9156344832
  C         4.3218811872        2.4943267316        4.2656442295
  C         7.2548280070        2.5173416315        9.9345410932
  C         5.8076124805        5.0258728270       15.6572719187
  C         4.3865438585        2.5341847556       12.7955999205
  C         7.2368331180        2.5023095656        1.4158595811
  C         5.7858324430        5.0160879056        7.1154781500
  O         5.4485416908        1.8562406461        4.3104197616
  O         8.3574382745        1.8436558959        9.9174586749
  O         6.9232683979        4.3473098144       15.6296178832
  O         4.3458000787        3.7875460592        4.2275972710
  O         7.2251082063        3.8227234244        9.9657445568
  O         5.7733744137        6.3175176409       15.6692394204
  O         7.4483756616        4.3007588587        4.2648614386
  O         6.0933096998        1.9171895032        9.8952942803
  O         4.7073704058        4.3193224590       15.6979600386
  O         7.4971490620        0.6305442805       12.7846018308
  O         6.0831911695        3.1455262346        1.4414143240
  O         4.6471099474        5.6530740268        7.1048149533
  O         4.2935597797        6.1780007230       12.8088663739
  O         7.2176145538        1.1978005251        1.4269589120
  O         5.7652236232        3.6953666269        7.0899616908
  O         5.4835109280        3.1722051256       12.7967524967
  O         8.3631012537        3.1601209494        1.3783016940
  O         6.9202096685        5.6599774675        7.1526146466
     120
 i =       56, E =     -2168.7497539859
 Ca        -0.0487549197       -0.0552064508        0.0017200382
 Ca         2.8468998167        0.0085945512        5.6998105329
 Ca         1.4094703096        2.5034607130       11.4339899041
 Ca        -0.0722579512       -0.0155834818        8.5295296945
 Ca         2.8728312305       -0.0317405755       14.1568640013
 Ca         1.4305899843        2.4610702470        2.8306353584
  C         0.0842708848        0.0417866871        4.2649864474
  C         2.8383034066        0.0118921513        9.9612278335
  C         1.4306636611        2.4534069678       15.6306869526
  C         0.0447652366        0.0259496348       12.7964746301
  C         2.8505494893        0.0072064812        1.4327703617
  C         1.4320010276        2.4705943454        7.0954332957
  O         1.1086078426       -0.6615183174        4.2430340762
  O         3.9711268917       -0.6207133713        9.9722981213
  O         2.5519560740        1.8293901572       15.6167320055
  O        -0.0075171193        1.2740983966        4.2682280796
  O         2.8687788640        1.2949496678        9.9734270929
  O         1.4454063449        3.7539742484       15.6261538635
  O         3.2004308569        1.8483451663        4.2635247928
  O         1.7298274246       -0.6615554068        9.9181144747
  O         0.2934091616        1.8307862797       15.6750258773
  O         3.0821106773       -1.9086918893       12.8026157567
  O         1.7195940197        0.6545547866        1.3896956402
  O         0.3206860572        3.1092232308        7.0764753029
  O        -0.1115558540        3.6237687150       12.7905972664
  O         2.8169201086       -1.2745180686        1.4602893016
  O         1.4211792827        1.1673561057        7.1414207054
  O         1.0730554827        0.6206666411       12.7901094621
  O         3.9615280538        0.6520475759        1.3902046295
  O         2.5421343934        3.1095761029        7.1174313697
 Ca         3.9913055213       -2.0971733828        0.0564592162
 Ca         6.9935542812       -2.1148833274        5.5026259706
 Ca         5.6205592407        0.4581442554       11.1835734063
 Ca         3.9423681715       -2.1209220582        8.5750341627
 Ca         7.2067400606       -1.9861389928       13.9240211033
 Ca         5.5273278675        0.4336542476        2.7840712026
  C         3.9707085381       -2.6704043761        4.2768232878
  C         6.8939461941       -2.2225988433        9.6964059997
  C         5.4209680396        0.3305469735       15.6792436856
  C         4.2162411328       -2.5140429788       12.8174668021
  C         7.1996721654       -2.0494293064        1.1499615970
  C         5.6708063490        0.5183034588        7.1190654124
  O         5.9747587371       -3.2449343844        4.1654832517
  O         8.8819593253       -3.0535794794        9.9894196589
  O         7.4675967181       -0.5548825200       15.5802845619
  O         3.9642960293       -0.8024266351        4.1890894593
  O         6.7752311230       -0.8576514963        9.6592024206
  O         5.3166842305        1.6115980593       15.5511246683
  O         7.6284171117       -0.4606190658        4.4020377731
  O         5.7748479195       -2.8466336406       10.0645731086
  O         4.3667326396       -0.4045440559       15.6764728695
  O         7.3441809555       -4.2868757028       12.5304775718
  O         5.9027036305       -1.3163396183        1.1319507235
  O         4.5569709441        1.1821271481        7.0261329541
  O         4.2036847041        1.3050881377       12.7200757431
  O         6.8597726522       -4.2347784220        1.4511002966
  O         5.4492370993       -1.7359399331        7.0228847539
  O         5.2717981030       -1.6337559421       12.9505600692
  O         8.2689667153       -1.4533968151        1.3967415144
  O         6.7987837642        0.9952465528        7.1216823999
 Ca         0.1310831898        4.4756712925       -0.0447258952
 Ca         3.1409558274        4.5731077830        5.7445280458
 Ca         1.8829097875        7.2338840978       11.6680197435
 Ca         0.1786277296        4.5115958356        8.4815536923
 Ca         3.2077962073        4.6393756381       14.4078647722
 Ca         1.6638704566        7.1159603434        3.0301978460
  C        -0.3259139163        4.7736947087        4.2526132787
  C         2.9951722048        4.5318282623        9.9104057336
  C         1.5243158735        7.0785978345       15.8965334914
  C        -0.0685683188        4.9089485384       12.7754340385
  C         3.2849672985        4.6465495373        1.4199194841
  C         1.8239212853        7.2696375392        7.3882788108
  O         1.2881091612        3.8348382297        4.3404719614
  O         4.0519959085        3.7994231764       10.0426503877
  O         2.6486108986        6.2950432592       15.9290540387
  O         0.1759153182        6.7960547008        4.3644233480
  O         3.2533431591        6.7436689430       10.0178126853
  O         1.7935129375        9.2167159080       15.6004526596
  O         3.4146551704        6.8364822344        4.1279151468
  O         1.8315554471        3.9829752915        9.9181001710
  O         0.4205577020        6.4249422997       15.5310764457
  O         3.2276859770        2.9858379446       12.8716941654
  O         1.2251977234        5.5900881727        1.4984582992
  O        -0.2442067700        8.0539034019        7.0771295952
  O        -0.0398280006        8.4996626802       13.0612415431
  O         3.3025615331        3.3537838563        1.5083776983
  O         1.8117633296        5.7750626947        7.4044745428
  O         1.2201436728        5.3830915750       12.6421533122
  O         4.2578923663        5.3898229316        1.4058307028
  O         2.8772504098        7.8863882744        7.1284560510
 Ca         4.3525366072        2.5098589923        0.0032801193
 Ca         7.2531648443        2.6010356069        5.6123027652
 Ca         5.7336444739        5.0461131657       11.4097350839
 Ca         4.3482811823        2.5164831090        8.5268975242
 Ca         7.2358319468        2.4431391844       14.1815776496
 Ca         5.8796659320        4.9823432891        2.9189619673
  C         4.3220356504        2.4943748780        4.2656211544
  C         7.2572196865        2.5189895431        9.9331740396
  C         5.8101611503        5.0271576868       15.6586330629
  C         4.3864992970        2.5341730109       12.7956050233
  C         7.2385758257        2.5025704177        1.4154458812
  C         5.7869583124        5.0174458136        7.1159012208
  O         5.4493949848        1.8568893739        4.3124839814
  O         8.3590025111        1.8436174689        9.9156942273
  O         6.9253186172        4.3484696877       15.6287992800
  O         4.3472293901        3.7875934264        4.2253411634
  O         7.2271610336        3.8240903086        9.9666448867
  O         5.7738694472        6.3190122165       15.6708123635
  O         7.4461775342        4.2995332838        4.2648054824
  O         6.0950289327        1.9207105012        9.8918673750
  O         4.7112075128        4.3189889070       15.7015027796
  O         7.4962693158        0.6286147711       12.7834499263
  O         6.0845043270        3.1453653957        1.4427563692
  O         4.6490126988        5.6545689578        7.1045193130
  O         4.2914181029        6.1781438579       12.8100157554
  O         7.2197296909        1.1986244906        1.4273515264
  O         5.7656867577        3.6965512203        7.0885524415
  O         5.4854269737        3.1732200731       12.7968974040
  O         8.3647757169        3.1611942786        1.3759360864
  O         6.9217856766        5.6608965182        7.1547957901
     120
 i =       57, E =     -2168.8352359172
 Ca        -0.0514081057       -0.0581729754        0.0018627233
 Ca         2.8448640094        0.0087926746        5.7008709951
 Ca         1.4089962486        2.5041861006       11.4377072578
 Ca        -0.0762273265       -0.0164406560        8.5293309339
 Ca         2.8731770929       -0.0325061326       14.1530500641
 Ca         1.4296846092        2.4591617697        2.8296410491
  C         0.0872416827        0.0423359118        4.2648847872
  C         2.8366590921        0.0125825675        9.9619638609
  C         1.4302676078        2.4515054499       15.6301078200
  C         0.0439454012        0.0254872458       12.7965706152
  C         2.8479543206        0.0076552072        1.4332794970
  C         1.4311459928        2.4685657410        7.0947751706
  O         1.1087079812       -0.6635928635        4.2422007738
  O         3.9701909875       -0.6192308464        9.9744107782
  O         2.5512014377        1.8278355600       15.6160718092
  O        -0.0096939757        1.2736819781        4.2688908819
  O         2.8668345628        1.2951302772        9.9743640864
  O         1.4462868541        3.7520925198       15.6246263588
  O         3.2007181019        1.8485748093        4.2633476458
  O         1.7285822797       -0.6621708525        9.9163422298
  O         0.2920940669        1.8299764750       15.6766987181
  O         3.0771225179       -1.9134536577       12.8027369445
  O         1.7172452983        0.6551802475        1.3880038224
  O         0.3190122310        3.1060204997        7.0740938634
  O        -0.1182513199        3.6218104449       12.7905462566
  O         2.8134288044       -1.2739094613        1.4626519260
  O         1.4202551832        1.1654905076        7.1430235946
  O         1.0716344466        0.6198234683       12.7898621996
  O         3.9590191910        0.6522564362        1.3885968244
  O         2.5418363488        3.1073090610        7.1190029823
 Ca         3.9881902795       -2.0923944836        0.0550325549
 Ca         6.9908322823       -2.1101544466        5.5012259162
 Ca         5.6175945041        0.4633473178       11.1840699258
 Ca         3.9326979684       -2.1181241797        8.5754822009
 Ca         7.2144268308       -1.9765262965       13.9210452408
 Ca         5.5248249700        0.4384282050        2.7824343384
  C         3.9696374001       -2.6735557141        4.2781178493
  C         6.8896488544       -2.2134240679        9.6871400362
  C         5.4184063002        0.3397798889       15.6795897152
  C         4.2142348194       -2.5152822631       12.8183151976
  C         7.1945805157       -2.0390303457        1.1337515105
  C         5.6641632293        0.5268214296        7.1206022184
  O         5.9796003981       -3.2514637429        4.1623430420
  O         8.8866366034       -3.0527581876        9.9901384442
  O         7.4736810760       -0.5546401328       15.5783587118
  O         3.9563566920       -0.7925560750        4.1826733039
  O         6.7648637080       -0.8551292495        9.6539521305
  O         5.3095933880        1.6163591403       15.5428816107
  O         7.6316814339       -0.4564362373        4.4037250171
  O         5.7728413149       -2.8400744713       10.0673271480
  O         4.3670483524       -0.4001195352       15.6790443044
  O         7.3340465946       -4.2826711618       12.5260796757
  O         5.9035343499       -1.3056604735        1.1263079093
  O         4.5572988795        1.1911626495        7.0193164272
  O         4.2050065884        1.3058841030       12.7133123646
  O         6.8557605325       -4.2387192207        1.4522440014
  O         5.4459246856       -1.7426747690        7.0177764852
  O         5.2701426630       -1.6316793656       12.9541393028
  O         8.2639846155       -1.4484027205        1.3977510237
  O         6.7945579198        0.9974099663        7.1215882259
 Ca         0.1283939797        4.4659327092       -0.0452719131
 Ca         3.1439917755        4.5688674884        5.7459738537
 Ca         1.8950007804        7.2357617715       11.6709828744
 Ca         0.1810634893        4.5068267314        8.4833105379
 Ca         3.2108151413        4.6342020274       14.4073437574
 Ca         1.6666460682        7.1112500656        3.0318723608
  C        -0.3292907919        4.7743261627        4.2512657131
  C         3.0019095520        4.5249062879        9.9100760587
  C         1.5302820771        7.0701639898       15.9063573749
  C        -0.0705717293        4.9078226582       12.7745850505
  C         3.2892194830        4.6362277238        1.4185636098
  C         1.8301706144        7.2611443314        7.4037769021
  O         1.2927810331        3.8231114782        4.3467397043
  O         4.0525271135        3.7908426447       10.0504134161
  O         2.6458322012        6.2848706519       15.9339335182
  O         0.1727233102        6.8035017985        4.3675342016
  O         3.2564883496        6.7487696780       10.0198122902
  O         1.7966139301        9.2203444539       15.5997113268
  O         3.4199870121        6.8372410523        4.1261702848
  O         1.8355836317        3.9808581754        9.9151765105
  O         0.4253387393        6.4198477255       15.5284555880
  O         3.2288028964        2.9863369862       12.8786579196
  O         1.2191121537        5.5918342817        1.5022218903
  O        -0.2496370711        8.0520828824        7.0758440043
  O        -0.0410415539        8.4884936332       13.0666070102
  O         3.3106449368        3.3490328083        1.5154331937
  O         1.8217010810        5.7711699387        7.4105519786
  O         1.2211477551        5.3806338765       12.6385672392
  O         4.2573933353        5.3848692187        1.4059235417
  O         2.8795397966        7.8797479932        7.1275592368
 Ca         4.3541844568        2.5104780491        0.0035237045
 Ca         7.2561870709        2.6054421657        5.6090503550
 Ca         5.7329100142        5.0484046241       11.4124061263
 Ca         4.3495867953        2.5176284246        8.5265220095
 Ca         7.2374474502        2.4413579042       14.1788806629
 Ca         5.8850800979        4.9828850657        2.9223052044
  C         4.3222429297        2.4944174724        4.2655927261
  C         7.2596599748        2.5207043434        9.9317416988
  C         5.8127657237        5.0284622754       15.6600550623
  C         4.3863081325        2.5340695763       12.7956124051
  C         7.2404448442        2.5028643881        1.4150279953
  C         5.7881581937        5.0188799576        7.1163224988
  O         5.4503301683        1.8575170452        4.3146257133
  O         8.3605801901        1.8436405975        9.9138794355
  O         6.9274305201        4.3497676175       15.6278212343
  O         4.3486682646        3.7875834152        4.2230133124
  O         7.2293499325        3.8254995513        9.9676968645
  O         5.7742759990        6.3205435084       15.6723652313
  O         7.4441408643        4.2984131012        4.2647475900
  O         6.0966420481        1.9243007375        9.8881994182
  O         4.7150208038        4.3185250687       15.7052950111
  O         7.4953341394        0.6265315025       12.7822449796
  O         6.0859458056        3.1451834790        1.4441360332
  O         4.6512830914        5.6562151009        7.1042233925
  O         4.2891308746        6.1783072282       12.8111865165
  O         7.2221696151        1.1996627766        1.4277608718
  O         5.7661996987        3.6978675431        7.0870904815
  O         5.4873830231        3.1743129536       12.7970699380
  O         8.3665178394        3.1623330056        1.3735018017
  O         6.9234671784        5.6618149325        7.1570067990
     120
 i =       58, E =     -2168.9165781519
 Ca        -0.0541938175       -0.0612318846        0.0020382375
 Ca         2.8427974711        0.0089371975        5.7019184426
 Ca         1.4085760148        2.5050067857       11.4415780187
 Ca        -0.0803371517       -0.0173619211        8.5291055631
 Ca         2.8736158948       -0.0332668520       14.1490699406
 Ca         1.4287019751        2.4572464691        2.8286660501
  C         0.0901164515        0.0429355236        4.2647721600
  C         2.8349685811        0.0132991203        9.9627291986
  C         1.4298794253        2.4495970948       15.6295057247
  C         0.0430776583        0.0249987692       12.7966451428
  C         2.8452335749        0.0081211705        1.4337786626
  C         1.4301863402        2.4664478384        7.0941244702
  O         1.1087946215       -0.6656839165        4.2413432482
  O         3.9692588190       -0.6177618406        9.9765732063
  O         2.5504351176        1.8261869606       15.6154379698
  O        -0.0121231799        1.2735308378        4.2696357797
  O         2.8648665976        1.2954205765        9.9752972948
  O         1.4472610161        3.7502525859       15.6230524036
  O         3.2010421804        1.8488109474        4.2631492486
  O         1.7273124558       -0.6628235156        9.9145433686
  O         0.2907413831        1.8291736763       15.6783960572
  O         3.0723616255       -1.9185118850       12.8029124175
  O         1.7147649800        0.6558609104        1.3863286515
  O         0.3173152417        3.1027623368        7.0718107009
  O        -0.1251044441        3.6202158992       12.7904071703
  O         2.8097426199       -1.2732577802        1.4648797580
  O         1.4193114613        1.1635100341        7.1446029766
  O         1.0701291384        0.6189318207       12.7896180155
  O         3.9563853028        0.6524725011        1.3868952304
  O         2.5414721919        3.1050040112        7.1207376212
 Ca         3.9851506246       -2.0876616029        0.0535345199
 Ca         6.9880262668       -2.1054306123        5.4999822139
 Ca         5.6145235991        0.4685291950       11.1849038171
 Ca         3.9227446515       -2.1154701097        8.5758591236
 Ca         7.2222046371       -1.9670579890       13.9181260770
 Ca         5.5223173849        0.4430881316        2.7808126430
  C         3.9685977547       -2.6764640606        4.2794689362
  C         6.8850396969       -2.2043902264        9.6780848989
  C         5.4158401079        0.3491667377       15.6795584722
  C         4.2122109029       -2.5169342673       12.8191521746
  C         7.1891747257       -2.0281140656        1.1177012133
  C         5.6576938486        0.5351140799        7.1215906472
  O         5.9841917573       -3.2582296694        4.1595141767
  O         8.8909289559       -3.0521271965        9.9906801498
  O         7.4795280757       -0.5542086228       15.5767874570
  O         3.9485778352       -0.7835505887        4.1760190991
  O         6.7543435703       -0.8521538876        9.6487847625
  O         5.3021300858        1.6211602101       15.5346772748
  O         7.6341091681       -0.4522725823        4.4052894626
  O         5.7710431155       -2.8338301942       10.0696731265
  O         4.3678509941       -0.3955463931       15.6815443498
  O         7.3242231309       -4.2779803539       12.5195775226
  O         5.9038860736       -1.2959957031        1.1205929882
  O         4.5574126382        1.2000808123        7.0120398746
  O         4.2066616856        1.3063581439       12.7058695568
  O         6.8522969552       -4.2419916343        1.4531956790
  O         5.4411901108       -1.7491642549        7.0135849523
  O         5.2687281779       -1.6298536740       12.9576647983
  O         8.2588079618       -1.4435380730        1.3983083497
  O         6.7900723372        0.9993572676        7.1216743536
 Ca         0.1254180469        4.4560301482       -0.0457276587
 Ca         3.1469511993        4.5646767492        5.7473808007
 Ca         1.9070117996        7.2378196357       11.6738907772
 Ca         0.1834956297        4.5021652163        8.4851799784
 Ca         3.2137842809        4.6289677566       14.4065599913
 Ca         1.6693196444        7.1064909841        3.0333256979
  C        -0.3324619440        4.7748537421        4.2498484132
  C         3.0086878226        4.5179759642        9.9099965064
  C         1.5360915532        7.0614080369       15.9160247308
  C        -0.0729500891        4.9068792483       12.7737755869
  C         3.2932134667        4.6260887192        1.4177139322
  C         1.8368138812        7.2523212219        7.4190663540
  O         1.2968804519        3.8118775094        4.3532812900
  O         4.0529740676        3.7819613189       10.0581558513
  O         2.6432759191        6.2740052522       15.9387632972
  O         0.1691771913        6.8108562520        4.3703238599
  O         3.2597808215        6.7535914748       10.0214991486
  O         1.7993075846        9.2237784751       15.5991458848
  O         3.4248991020        6.8373313104        4.1245467458
  O         1.8399244978        3.9789412235        9.9123478131
  O         0.4300101774        6.4150444846       15.5261354159
  O         3.2298961703        2.9873099994       12.8862229320
  O         1.2125718182        5.5927569781        1.5056901286
  O        -0.2543850878        8.0503422921        7.0745766531
  O        -0.0415752202        8.4782217595       13.0737312302
  O         3.3185418768        3.3440349379        1.5228609196
  O         1.8309620841        5.7677093436        7.4166449397
  O         1.2220468067        5.3784999431       12.6350591082
  O         4.2567175335        5.3799618172        1.4058294935
  O         2.8815476077        7.8729017782        7.1270773545
 Ca         4.3559103263        2.5110681408        0.0037617083
 Ca         7.2593688598        2.6098759528        5.6057759388
 Ca         5.7322457611        5.0507457485       11.4152693400
 Ca         4.3509011862        2.5188573818        8.5261406170
 Ca         7.2391433631        2.4396190290       14.1759811676
 Ca         5.8906012546        4.9835507874        2.9256743445
  C         4.3224516829        2.4944515984        4.2655610826
  C         7.2621244293        2.5224918793        9.9302465692
  C         5.8153952580        5.0297716637       15.6615335536
  C         4.3858722481        2.5338661774       12.7956282583
  C         7.2424286124        2.5032331124        1.4146074309
  C         5.7894777035        5.0203727777        7.1167441053
  O         5.4513682428        1.8581735176        4.3168763740
  O         8.3621556870        1.8436882678        9.9120310652
  O         6.9296284481        4.3512477567       15.6266451841
  O         4.3500744096        3.7875995496        4.2205862731
  O         7.2317067753        3.8269553856        9.9689289642
  O         5.7746594100        6.3221076397       15.6739160385
  O         7.4421944888        4.2973670162        4.2646736121
  O         6.0981492784        1.9279246844        9.8842847527
  O         4.7188104274        4.3179693435       15.7093443698
  O         7.4943213262        0.6243003645       12.7810033377
  O         6.0875387511        3.1449740085        1.4455273614
  O         4.6539060426        5.6579394207        7.1039486298
  O         4.2866925209        6.1784844031       12.8123901743
  O         7.2248980257        1.2009474863        1.4281547426
  O         5.7667647229        3.6993317362        7.0856009029
  O         5.4893425150        3.1754359928       12.7972584411
  O         8.3683294290        3.1635131291        1.3709885555
  O         6.9252845850        5.6627659384        7.1593004947
     120
 i =       59, E =     -2168.9941876442
 Ca        -0.0571445715       -0.0644013712        0.0022221214
 Ca         2.8407490819        0.0090289981        5.7029740679
 Ca         1.4081976619        2.5059113291       11.4455906518
 Ca        -0.0846123360       -0.0183622477        8.5288589130
 Ca         2.8741424362       -0.0340370248       14.1449466410
 Ca         1.4276632760        2.4553588739        2.8277044025
  C         0.0929630132        0.0436574566        4.2646673446
  C         2.8332700812        0.0140261964        9.9635282198
  C         1.4294845435        2.4476936283       15.6288823353
  C         0.0420784480        0.0244315236       12.7967461043
  C         2.8423801294        0.0085931916        1.4342471912
  C         1.4291548189        2.4642461247        7.0935067124
  O         1.1087878205       -0.6677921196        4.2404416164
  O         3.9683006495       -0.6163270628        9.9788292600
  O         2.5496636733        1.8244289873       15.6148212559
  O        -0.0147063776        1.2736275961        4.2703662487
  O         2.8628638594        1.2957825940        9.9762298327
  O         1.4483482290        3.7484239419       15.6213978612
  O         3.2013801847        1.8490345382        4.2629191453
  O         1.7260178855       -0.6635003698        9.9127205612
  O         0.2893563656        1.8283798087       15.6801159224
  O         3.0679238291       -1.9238479753       12.8031310546
  O         1.7121256336        0.6566166910        1.3847067430
  O         0.3156167226        3.0994383774        7.0695585746
  O        -0.1320004278        3.6190826184       12.7902145935
  O         2.8058134557       -1.2725310073        1.4670267608
  O         1.4183458688        1.1614067450        7.1461201861
  O         1.0686150367        0.6180245809       12.7893503464
  O         3.9536387654        0.6526760793        1.3851170413
  O         2.5410685883        3.1027014952        7.1226684246
 Ca         3.9822229397       -2.0830082378        0.0519319718
 Ca         6.9850504267       -2.1007216025        5.4989904511
 Ca         5.6113722452        0.4736311040       11.1860770738
 Ca         3.9124662441       -2.1129931023        8.5761638472
 Ca         7.2303150810       -1.9574806007       13.9154664875
 Ca         5.5198165389        0.4475972883        2.7791706379
  C         3.9675975362       -2.6791227954        4.2808687764
  C         6.8800670373       -2.1954495980        9.6694360107
  C         5.4132359192        0.3586334796       15.6790788398
  C         4.2102016952       -2.5188076495       12.8199801708
  C         7.1833707460       -2.0167167191        1.1018394457
  C         5.6513984985        0.5431015125        7.1221516367
  O         5.9884357045       -3.2651697604        4.1569559742
  O         8.8948036593       -3.0517511202        9.9909902202
  O         7.4852340540       -0.5535833438       15.5755835354
  O         3.9415974724       -0.7747569339        4.1690144058
  O         6.7437232677       -0.8483782175        9.6438212288
  O         5.2943751742        1.6259399985       15.5268043189
  O         7.6357173874       -0.4473940003        4.4069640330
  O         5.7694886630       -2.8277858143       10.0714481803
  O         4.3691962129       -0.3908033831       15.6839424877
  O         7.3159040735       -4.2733737929       12.5125551926
  O         5.9038768563       -1.2860561309        1.1147144582
  O         4.5570584466        1.2094088171        7.0045613703
  O         4.2084458995        1.3066828145       12.6980955340
  O         6.8493539379       -4.2448021421        1.4540951209
  O         5.4356979367       -1.7553234179        7.0104206264
  O         5.2675600087       -1.6282550752       12.9610973554
  O         8.2533320039       -1.4388091682        1.3984187410
  O         6.7855804880        1.0013299548        7.1218455750
 Ca         0.1221342176        4.4459590886       -0.0461275591
 Ca         3.1498356014        4.5605595937        5.7487774249
 Ca         1.9192418068        7.2400858606       11.6765887076
 Ca         0.1859134879        4.4976743966        8.4871692346
 Ca         3.2166455314        4.6237320101       14.4054419094
 Ca         1.6718521500        7.1016860841        3.0344674305
  C        -0.3354533759        4.7752851488        4.2483750508
  C         3.0155046666        4.5109636059        9.9102532556
  C         1.5417710092        7.0522157422       15.9256380416
  C        -0.0755704763        4.9060528018       12.7729723749
  C         3.2970072179        4.6160474590        1.4174201177
  C         1.8437261372        7.2434244168        7.4340496233
  O         1.3012552978        3.8014453174        4.3601636427
  O         4.0533346010        3.7729063863       10.0656084055
  O         2.6417904743        6.2620408509       15.9430942991
  O         0.1653036937        6.8179463917        4.3728341322
  O         3.2632268736        6.7582410127       10.0228442741
  O         1.8015715801        9.2269858351       15.5987502443
  O         3.4299393366        6.8364075189        4.1228217924
  O         1.8446320762        3.9773104449        9.9096528525
  O         0.4346317626        6.4104792994       15.5243034542
  O         3.2310237350        2.9885225987       12.8939748585
  O         1.2058845595        5.5926991790        1.5087228523
  O        -0.2587838009        8.0486069731        7.0733032184
  O        -0.0417982772        8.4692592707       13.0806742332
  O         3.3265207687        3.3384679713        1.5302005809
  O         1.8403889021        5.7645788745        7.4227073453
  O         1.2228755216        5.3766780624       12.6316124710
  O         4.2558509930        5.3750583199        1.4055695623
  O         2.8834328585        7.8658274924        7.1269186928
 Ca         4.3576780746        2.5116818279        0.0040547103
 Ca         7.2627011157        2.6143134206        5.6025235895
 Ca         5.7316449323        5.0531413371       11.4183379794
 Ca         4.3522607053        2.5200886911        8.5256719501
 Ca         7.2409217844        2.4379167769       14.1728765086
 Ca         5.8962108272        4.9843418885        2.9290342708
  C         4.3227064713        2.4944863124        4.2655302779
  C         7.2645806881        2.5243289928        9.9286913974
  C         5.8180249910        5.0310949008       15.6630661475
  C         4.3852809891        2.5336070241       12.7956560935
  C         7.2445292286        2.5037039766        1.4141790663
  C         5.7909688880        5.0219139685        7.1171723807
  O         5.4525181419        1.8589123017        4.3192672255
  O         8.3637366196        1.8437291253        9.9101676036
  O         6.9319766530        4.3529495186       15.6252331363
  O         4.3514607578        3.7876388278        4.2180430965
  O         7.2342857271        3.8284942374        9.9703639959
  O         5.7750854684        6.3236962458       15.6754807621
  O         7.4402772564        4.2963639514        4.2645779168
  O         6.0996077901        1.9315526859        9.8801350269
  O         4.7225923272        4.3173893967       15.7136429998
  O         7.4932305159        0.6219621626       12.7797200339
  O         6.0892923976        3.1447461090        1.4469114909
  O         4.6567891056        5.6596322833        7.1037120941
  O         4.2841313730        6.1786520536       12.8135959195
  O         7.2278042536        1.2024875792        1.4285018957
  O         5.7673940387        3.7009528925        7.0841072224
  O         5.4912111618        3.1765274577       12.7974566355
  O         8.3702346084        3.1647394210        1.3683850087
  O         6.9272364109        5.6637804220        7.1617053116
     120
 i =       60, E =     -2169.0686837883
 Ca        -0.0602289834       -0.0676575791        0.0024060810
 Ca         2.8387488304        0.0090513218        5.7039829753
 Ca         1.4078399980        2.5069016996       11.4496612373
 Ca        -0.0890058121       -0.0194215005        8.5285918230
 Ca         2.8747494016       -0.0348352416       14.1407565143
 Ca         1.4265674723        2.4535286247        2.8268182176
  C         0.0956319761        0.0444405234        4.2645673589
  C         2.8315851741        0.0147417375        9.9643512776
  C         1.4290867867        2.4458110673       15.6282514019
  C         0.0410098929        0.0238237133       12.7968520940
  C         2.8394262027        0.0090857657        1.4346913821
  C         1.4280990336        2.4619923735        7.0929286696
  O         1.1087328329       -0.6698951927        4.2395381334
  O         3.9673064445       -0.6149129730        9.9811275283
  O         2.5488990095        1.8225838441       15.6142135625
  O        -0.0173237160        1.2739097339        4.2710317580
  O         2.8608214868        1.2961562659        9.9771272330
  O         1.4495301814        3.7466039625       15.6196537608
  O         3.2017286546        1.8492373396        4.2626531849
  O         1.7247204674       -0.6641872134        9.9109012913
  O         0.2879557991        1.8276083935       15.6818340077
  O         3.0637308916       -1.9292315282       12.8034032991
  O         1.7093530090        0.6574529379        1.3831655456
  O         0.3139162907        3.0960943141        7.0672772001
  O        -0.1387541929        3.6181967058       12.7899914939
  O         2.8016476075       -1.2717865274        1.4691207316
  O         1.4173727914        1.1591995363        7.1475349668
  O         1.0670642479        0.6170838836       12.7890418865
  O         3.9507994168        0.6528745127        1.3832509621
  O         2.5406305254        3.1004338517        7.1248198345
 Ca         3.9793924898       -2.0784463662        0.0502830079
 Ca         6.9819574928       -2.0960080522        5.4981779767
 Ca         5.6082549925        0.4786146675       11.1873906999
 Ca         3.9019564950       -2.1107080687        8.5764135533
 Ca         7.2385920731       -1.9479808785       13.9132045977
 Ca         5.5173662685        0.4519103861        2.7775350728
  C         3.9665966317       -2.6816167934        4.2823042496
  C         6.8747003807       -2.1865083825        9.6613928032
  C         5.4106512681        0.3680517460       15.6781685852
  C         4.2083231572       -2.5208329209       12.8207814891
  C         7.1772794868       -2.0047587862        1.0862944757
  C         5.6452152953        0.5509075990        7.1223566338
  O         5.9923377601       -3.2723088795        4.1546004804
  O         8.8982619034       -3.0516227619        9.9910780212
  O         7.4908943060       -0.5528565935       15.5747447528
  O         3.9352626228       -0.7657017490        4.1616534559
  O         6.7334572303       -0.8438842612        9.6395006517
  O         5.2866747106        1.6308282285       15.5192087475
  O         7.6377022141       -0.4400096781        4.4092708761
  O         5.7681267440       -2.8216633636       10.0725193012
  O         4.3710744869       -0.3858967244       15.6862110031
  O         7.3082498352       -4.2690809609       12.5058073517
  O         5.9038360725       -1.2748635691        1.1098906375
  O         4.5562736712        1.2189179038        6.9976343708
  O         4.2101225305        1.3070798757       12.6904358412
  O         6.8469776370       -4.2473683493        1.4549542339
  O         5.4300180012       -1.7612796794        7.0080058381
  O         5.2666911710       -1.6268921067       12.9643140332
  O         8.2476521090       -1.4343219001        1.3980941634
  O         6.7812411273        1.0033145140        7.1220460135
 Ca         0.1186032940        4.4358054184       -0.0465234534
 Ca         3.1526463366        4.5565653406        5.7501442103
 Ca         1.9314776705        7.2424711555       11.6789780890
 Ca         0.1883036817        4.4933531889        8.4892062229
 Ca         3.2194200980        4.6186094449       14.4041672646
 Ca         1.6743057152        7.0968957713        3.0353585406
  C        -0.3383831669        4.7756269383        4.2468607571
  C         3.0222466700        4.5040049324        9.9108316671
  C         1.5475879558        7.0422211928       15.9352847181
  C        -0.0782928827        4.9054271194       12.7721571528
  C         3.3006864830        4.6060186508        1.4176802656
  C         1.8509107234        7.2346493272        7.4484310160
  O         1.3062327569        3.7914882313        4.3674076895
  O         4.0538829358        3.7638165795       10.0728639316
  O         2.6418612940        6.2495401324       15.9457688195
  O         0.1610936501        6.8247885666        4.3751289046
  O         3.2668261021        6.7628205105       10.0238086070
  O         1.8033712626        9.2299306330       15.5985433597
  O         3.4370577480        6.8345448488        4.1205324335
  O         1.8496336695        3.9759487725        9.9071949859
  O         0.4393435568        6.4060456686       15.5231139520
  O         3.2322100195        2.9896286703       12.9015082912
  O         1.1993880070        5.5921243224        1.5110461345
  O        -0.2629808456        8.0469911134        7.0720571372
  O        -0.0421367312        8.4606478566       13.0874551367
  O         3.3344178359        3.3325919160        1.5367373548
  O         1.8503810907        5.7615729780        7.4279856705
  O         1.2236819033        5.3752245822       12.6283195559
  O         4.2548066532        5.3702486549        1.4051762243
  O         2.8852555092        7.8587504669        7.1270325197
 Ca         4.3594780151        2.5123125472        0.0043883142
 Ca         7.2661353710        2.6186701162        5.5993555151
 Ca         5.7311166141        5.0555663945       11.4215570283
 Ca         4.3536616119        2.5213004717        8.5251200827
 Ca         7.2427664336        2.4362707518       14.1696154453
 Ca         5.9018088972        4.9852579744        2.9323226316
  C         4.3229806594        2.4945145885        4.2655038688
  C         7.2669897236        2.5261747638        9.9271062033
  C         5.8206116707        5.0324185757       15.6646251181
  C         4.3847243233        2.5333602620       12.7956887429
  C         7.2467018410        2.5042642113        1.4137432520
  C         5.7925930722        5.0234729795        7.1176120062
  O         5.4537796209        1.8597794668        4.3217987140
  O         8.3653058224        1.8437634305        9.9082955165
  O         6.9345335647        4.3548637820       15.6235902753
  O         4.3528433818        3.7877298128        4.2154095064
  O         7.2371048712        3.8301456037        9.9719794585
  O         5.7755854227        6.3252892616       15.6770640097
  O         7.4381920876        4.2952707235        4.2644721697
  O         6.1010948533        1.9351135944        9.8758243458
  O         4.7263608954        4.3168894860       15.7181045843
  O         7.4920764771        0.6195907580       12.7784337604
  O         6.0911838181        3.1445264112        1.4482447320
  O         4.6597572518        5.6611821008        7.1035339643
  O         4.2815189514        6.1788042984       12.8147656372
  O         7.2307064669        1.2042155670        1.4287628068
  O         5.7681020320        3.7027020769        7.0826574321
  O         5.4929046596        3.1775501965       12.7976510286
  O         8.3722358237        3.1660692528        1.3657069891
  O         6.9293384833        5.6648477427        7.1642246459
     120
 i =       61, E =     -2169.1400591257
 Ca        -0.0633697535       -0.0709436147        0.0025827046
 Ca         2.8368356124        0.0089972531        5.7048964110
 Ca         1.4075011148        2.5079417874       11.4536970389
 Ca        -0.0934237156       -0.0205047676        8.5283127801
 Ca         2.8754032290       -0.0356437083       14.1365945964
 Ca         1.4254340939        2.4517972104        2.8260613136
  C         0.0981881210        0.0452817234        4.2644742031
  C         2.8299309525        0.0154261392        9.9651773787
  C         1.4286979561        2.4439670999       15.6276208387
  C         0.0398869552        0.0231818656       12.7969598152
  C         2.8364401353        0.0095857908        1.4351137213
  C         1.4270716151        2.4597440617        7.0923872115
  O         1.1086124829       -0.6719594261        4.2387005057
  O         3.9662712927       -0.6134797229        9.9833804713
  O         2.5481572490        1.8206962514       15.6136168438
  O        -0.0199355309        1.2743037787        4.2716732629
  O         2.8587672631        1.2965055377        9.9779912524
  O         1.4507808735        3.7447545758       15.6178777849
  O         3.2020760038        1.8494160370        4.2623533712
  O         1.7234417422       -0.6648766213        9.9091202492
  O         0.2865617796        1.8268700650       15.6835206899
  O         3.0596882164       -1.9344662713       12.8037327535
  O         1.7065002814        0.6583471959        1.3817213538
  O         0.3122200647        3.0927585198        7.0649923301
  O        -0.1452748443        3.6173567403       12.7897501835
  O         2.7972971030       -1.2710872585        1.4712027731
  O         1.4164085523        1.1569354566        7.1488191566
  O         1.0655341068        0.6161315690       12.7887205816
  O         3.9479308189        0.6530734969        1.3813104525
  O         2.5401407291        3.0981614937        7.1271295193
 Ca         3.9766494360       -2.0739736910        0.0486881544
 Ca         6.9789507006       -2.0911920629        5.4971866632
 Ca         5.6052368467        0.4834743831       11.1887331632
 Ca         3.8914068940       -2.1085723320        8.5766309081
 Ca         7.2468026484       -1.9386828925       13.9112417765
 Ca         5.5150237616        0.4560252429        2.7759850918
  C         3.9655609543       -2.6839332989        4.2837315179
  C         6.8688255283       -2.1770453313        9.6540387010
  C         5.4081270038        0.3773763255       15.6768626844
  C         4.2065201803       -2.5229072156       12.8215379977
  C         7.1708788528       -1.9923330302        1.0710547571
  C         5.6392279393        0.5585307083        7.1223191335
  O         5.9960313038       -3.2794880334        4.1524238367
  O         8.9013838709       -3.0516603552        9.9909925868
  O         7.4965606428       -0.5520811474       15.5742172224
  O         3.9289537881       -0.7562415596        4.1547864484
  O         6.7240867773       -0.8392416201        9.6357343204
  O         5.2792078112        1.6357697090       15.5115951878
  O         7.6441747620       -0.4306532822        4.4117018252
  O         5.7667870283       -2.8151242258       10.0731501698
  O         4.3733840455       -0.3808001401       15.6885425495
  O         7.3006606829       -4.2648779272       12.4989875073
  O         5.9038026264       -1.2631916589        1.1070479390
  O         4.5553190922        1.2282634889        6.9915718258
  O         4.2116606300        1.3076028874       12.6831648192
  O         6.8451227579       -4.2497710026        1.4557474389
  O         5.4244839280       -1.7671004208        7.0060101301
  O         5.2660462742       -1.6257326552       12.9672506188
  O         8.2420984116       -1.4301336809        1.3974209667
  O         6.7771043456        1.0052501298        7.1222539134
 Ca         0.1149561237        4.4257032133       -0.0469430521
 Ca         3.1553973604        4.5527214789        5.7514341140
 Ca         1.9435081561        7.2448431818       11.6811285428
 Ca         0.1906597297        4.4891811277        8.4911981687
 Ca         3.2221581051        4.6136514621       14.4028705735
 Ca         1.6769106692        7.0922253587        3.0363750024
  C        -0.3412641166        4.7758449380        4.2453465255
  C         3.0288635255        4.4971706194        9.9116838704
  C         1.5537948019        7.0313376602       15.9450965320
  C        -0.0810140346        4.9049060706       12.7713371668
  C         3.3042925745        4.5961468448        1.4183705784
  C         1.8582291677        7.2261142134        7.4621224228
  O         1.3115946933        3.7813805596        4.3742423208
  O         4.0545613538        3.7548890907       10.0802753049
  O         2.6430627154        6.2378635254       15.9469723540
  O         0.1567589267        6.8314208137        4.3772286889
  O         3.2705059715        6.7673669682       10.0244267567
  O         1.8047627886        9.2325770672       15.5985501863
  O         3.4482939163        6.8350876429        4.1181940184
  O         1.8548698783        3.9747806556        9.9049154457
  O         0.4442592423        6.4015781237       15.5224446267
  O         3.2334385191        2.9905229861       12.9086140198
  O         1.1932366384        5.5916345945        1.5125967441
  O        -0.2670033409        8.0455285325        7.0708726445
  O        -0.0425150157        8.4520141497       13.0943782240
  O         3.3422845777        3.3265409203        1.5424218359
  O         1.8606448625        5.7585898697        7.4321394244
  O         1.2244381839        5.3740781765       12.6252481990
  O         4.2535908750        5.3655902736        1.4046799462
  O         2.8871427809        7.8520128857        7.1273797224
 Ca         4.3613170245        2.5129143985        0.0047019207
 Ca         7.2695799413        2.6228550667        5.5963165523
 Ca         5.7306507237        5.0579756011       11.4248351885
 Ca         4.3550699871        2.5225281595        8.5245565522
 Ca         7.2446327978        2.4346981974       14.1662826639
 Ca         5.9072664622        4.9862643991        2.9354952095
  C         4.3232757655        2.4945501938        4.2654853587
  C         7.2693270634        2.5280057822        9.9255291810
  C         5.8231355325        5.0337238877       15.6661727666
  C         4.3842125746        2.5331203541       12.7957162863
  C         7.2488921197        2.5048807867        1.4133030307
  C         5.7942794012        5.0250204986        7.1180577365
  O         5.4551040258        1.8607916528        4.3244673991
  O         8.3668772115        1.8437900149        9.9064547772
  O         6.9373213159        4.3569144617       15.6217881836
  O         4.3542382980        3.7878822615        4.2127363201
  O         7.2401319323        3.8319161505        9.9736835864
  O         5.7761819918        6.3268773744       15.6786578860
  O         7.4354114575        4.2936747267        4.2644433024
  O         6.1026693210        1.9385232703        9.8714760698
  O         4.7300823752        4.3165482250       15.7225872882
  O         7.4908796485        0.6172713315       12.7771837894
  O         6.0931460478        3.1443447303        1.4494840081
  O         4.6626327555        5.6625488215        7.1034190471
  O         4.2789343317        6.1789272528       12.8158654040
  O         7.2334499807        1.2060039782        1.4289255235
  O         5.7688830598        3.7045069007        7.0813036061
  O         5.4944533508        3.1785265118       12.7978315060
  O         8.3743077348        3.1675196263        1.3629804697
  O         6.9315442622        5.6659592164        7.1668262770
     120
 i =       62, E =     -2169.2092307455
 Ca        -0.0666411377       -0.0743537962        0.0027647617
 Ca         2.8349580442        0.0088795817        5.7057779147
 Ca         1.4071767312        2.5090441754       11.4577801987
 Ca        -0.0979662283       -0.0216298392        8.5280134330
 Ca         2.8761107322       -0.0364699755       14.1323716320
 Ca         1.4242466684        2.4501103916        2.8253898748
  C         0.1008235353        0.0462718669        4.2643860450
  C         2.8282502439        0.0161015928        9.9660232123
  C         1.4283102743        2.4420848097       15.6269756674
  C         0.0387097987        0.0225080925       12.7970820633
  C         2.8333409121        0.0101042584        1.4355332873
  C         1.4260513128        2.4574320018        7.0918652611
  O         1.1084047406       -0.6739733433        4.2378644053
  O         3.9651761619       -0.6120478818        9.9856623029
  O         2.5474297808        1.8187108907       15.6130110120
  O        -0.0225160937        1.2747542180        4.2723054677
  O         2.8567262180        1.2968529003        9.9788534435
  O         1.4521325491        3.7428279217       15.6160684491
  O         3.2024452449        1.8495819599        4.2620031274
  O         1.7221548069       -0.6655917873        9.9073422785
  O         0.2851398355        1.8261489128       15.6852104314
  O         3.0555933315       -1.9395910135       12.8041540873
  O         1.7034913176        0.6593106803        1.3803370147
  O         0.3105352783        3.0894334140        7.0627401714
  O        -0.1517215869        3.6164143586       12.7894834156
  O         2.7926788890       -1.2704680106        1.4734370216
  O         1.4154241282        1.1545492101        7.1499844430
  O         1.0639726832        0.6151201175       12.7883870669
  O         3.9449903628        0.6532722859        1.3793261510
  O         2.5395805901        3.0959016355        7.1296034774
 Ca         3.9739549561       -2.0695073298        0.0471785950
 Ca         6.9761935874       -2.0860105857        5.4957321774
 Ca         5.6022685883        0.4882767506       11.1901494337
 Ca         3.8806261693       -2.1065643179        8.5768149119
 Ca         7.2551022343       -1.9293727224       13.9095202437
 Ca         5.5127830352        0.4600176551        2.7745313419
  C         3.9645159298       -2.6860227690        4.2851713266
  C         6.8629342691       -2.1679818878        9.6468398814
  C         5.4056575014        0.3869546947       15.6749744202
  C         4.2047380535       -2.5250214122       12.8222491942
  C         7.1638125881       -1.9789696006        1.0554807342
  C         5.6333403117        0.5661016047        7.1220791753
  O         5.9996234761       -3.2867895884        4.1503891759
  O         8.9041828766       -3.0518488387        9.9906912965
  O         7.5023301371       -0.5512907818       15.5741069747
  O         3.9224440567       -0.7462242193        4.1486521095
  O         6.7154128936       -0.8343191378        9.6322787507
  O         5.2720030279        1.6405448565       15.5035413939
  O         7.6480743304       -0.4257341991        4.4126159486
  O         5.7653122228       -2.8077755611       10.0738059439
  O         4.3762121856       -0.3754043243       15.6914095678
  O         7.2928376512       -4.2607135312       12.4919263929
  O         5.9034372624       -1.2513485883        1.1060108387
  O         4.5541553536        1.2378146904        6.9858581827
  O         4.2131463262        1.3082374073       12.6761085647
  O         6.8438245561       -4.2519827944        1.4564923689
  O         5.4190052504       -1.7728917586        7.0042681028
  O         5.2655352883       -1.6247340511       12.9699993378
  O         8.2366862813       -1.4262196672        1.3963312880
  O         6.7731144528        1.0071583177        7.1224601958
 Ca         0.1111213358        4.4154735299       -0.0474077837
 Ca         3.1581388041        4.5489836836        5.7526513588
 Ca         1.9555913167        7.2472433124       11.6831252134
 Ca         0.1930311375        4.4851091396        8.4931669820
 Ca         3.2248994290        4.6087986846       14.4015153638
 Ca         1.6800399720        7.0876780098        3.0378102575
  C        -0.3440821948        4.7759337971        4.2438063611
  C         3.0355617938        4.4903359791        9.9128748809
  C         1.5602334611        7.0201498117       15.9558983267
  C        -0.0837527583        4.9044293058       12.7704757474
  C         3.3078765072        4.5860495594        1.4195216945
  C         1.8657598286        7.2175897571        7.4754262077
  O         1.3173217390        3.7708628538        4.3804492579
  O         4.0551473575        3.7463166375       10.0882771763
  O         2.6455456548        6.2265597260       15.9468443337
  O         0.1522708869        6.8379469266        4.3791490264
  O         3.2742591459        6.7719224951       10.0247261904
  O         1.8056402979        9.2349341999       15.5988115956
  O         3.4547446496        6.8361827837        4.1174782992
  O         1.8604921513        3.9738226849        9.9025228146
  O         0.4496378180        6.3968890712       15.5221087520
  O         3.2347414377        2.9912443369       12.9154918961
  O         1.1874375429        5.5913997621        1.5134234233
  O        -0.2708917001        8.0441021774        7.0697135488
  O        -0.0430638656        8.4432472963       13.1013971191
  O         3.3504210980        3.3198815221        1.5482468420
  O         1.8712146516        5.7555617797        7.4356587035
  O         1.2251398890        5.3731257724       12.6223400317
  O         4.2521276745        5.3610307636        1.4040622494
  O         2.8892316111        7.8456078536        7.1280738045
 Ca         4.3632637631        2.5134768645        0.0049700875
 Ca         7.2730869840        2.6269109510        5.5933529347
 Ca         5.7302315028        5.0604172339       11.4282375532
 Ca         4.3565055175        2.5238487304        8.5240091823
 Ca         7.2465561597        2.4331688983       14.1627967990
 Ca         5.9126581394        4.9873802151        2.9386239876
  C         4.3235829082        2.4945946645        4.2654739209
  C         7.2716743274        2.5298791309        9.9239274976
  C         5.8256854261        5.0350556195       15.6677415868
  C         4.3837248055        2.5328950901       12.7957355426
  C         7.2511389016        2.5055596819        1.4128414434
  C         5.7960513001        5.0265930613        7.1185272387
  O         5.4564622080        1.8619463607        4.3274257496
  O         8.3684829142        1.8437982280        9.9046393444
  O         6.9405109876        4.3591332649       15.6198067422
  O         4.3556111926        3.7880062339        4.2099396319
  O         7.2434881317        3.8338919824        9.9754448394
  O         5.7769040961        6.3284931968       15.6802854808
  O         7.4284636452        4.2887330531        4.2651053619
  O         6.1044402667        1.9418282190        9.8670313678
  O         4.7338613757        4.3164171263       15.7271357720
  O         7.4896082738        0.6149796173       12.7759545983
  O         6.0952279212        3.1442140523        1.4506277941
  O         4.6654164513        5.6637519732        7.1033660246
  O         4.2763414236        6.1790153005       12.8169046527
  O         7.2360395030        1.2078435634        1.4289865815
  O         5.7697693041        3.7064015367        7.0800479804
  O         5.4959248853        3.1794676777       12.7980099235
  O         8.3765255886        3.1690976663        1.3601077920
  O         6.9338951262        5.6671604895        7.1695897014
     120
 i =       63, E =     -2169.2749234014
 Ca        -0.0699408794       -0.0778077460        0.0029751564
 Ca         2.8330978704        0.0087468558        5.7066690897
 Ca         1.4068650757        2.5101452345       11.4618192988
 Ca        -0.1025238638       -0.0227537568        8.5276781486
 Ca         2.8768222994       -0.0372842281       14.1281842518
 Ca         1.4230509875        2.4484344322        2.8247434456
  C         0.1034644148        0.0473111681        4.2643053400
  C         2.8265712247        0.0167662082        9.9668667162
  C         1.4279264001        2.4402083852       15.6263326725
  C         0.0375007435        0.0218146423       12.7972092232
  C         2.8302105221        0.0106188973        1.4359641331
  C         1.4250325564        2.4550984884        7.0913518984
  O         1.1081674540       -0.6760174064        4.2370748986
  O         3.9640255129       -0.6105906995        9.9879214481
  O         2.5467172093        1.8166950410       15.6123840124
  O        -0.0250678327        1.2752375009        4.2729135487
  O         2.8546942969        1.2971924565        9.9797156464
  O         1.4535102004        3.7408330809       15.6142327925
  O         3.2028199742        1.8497411730        4.2616252325
  O         1.7208749927       -0.6663107529        9.9055898556
  O         0.2837218030        1.8254472344       15.6868783967
  O         3.0514009675       -1.9445854450       12.8046387245
  O         1.7004430177        0.6602773655        1.3789676706
  O         0.3088874967        3.0860909673        7.0604691730
  O        -0.1581116883        3.6153207059       12.7892091022
  O         2.7880005658       -1.2699367974        1.4758122663
  O         1.4144254497        1.1521330060        7.1510886441
  O         1.0623845661        0.6140766702       12.7880512723
  O         3.9420320243        0.6535002412        1.3773026322
  O         2.5389743171        3.0935743909        7.1321649256
 Ca         3.9712740491       -2.0650501984        0.0458177196
 Ca         6.9733310622       -2.0808493203        5.4943598775
 Ca         5.5993682764        0.4930270156       11.1915195887
 Ca         3.8698551716       -2.1045987537        8.5769395637
 Ca         7.2633403718       -1.9200999863       13.9078768637
 Ca         5.5105902627        0.4639700268        2.7731468326
  C         3.9634279679       -2.6879962040        4.2865986152
  C         6.8571277627       -2.1590921031        9.6393799527
  C         5.4032636722        0.3966645180       15.6727720599
  C         4.2029424050       -2.5270017419       12.8229142727
  C         7.1563360842       -1.9650696302        1.0395096837
  C         5.6275209050        0.5736750605        7.1218651915
  O         6.0032521655       -3.2940623709        4.1483796321
  O         8.9069085088       -3.0520955056        9.9903527578
  O         7.5081149777       -0.5506237212       15.5742596176
  O         3.9158666163       -0.7361041306        4.1426924638
  O         6.7070475332       -0.8293890691        9.6289067598
  O         5.2650568885        1.6449942345       15.4952688692
  O         7.6524058483       -0.4208931420        4.4136562949
  O         5.7637036374       -2.8001089842       10.0750130302
  O         4.3791103203       -0.3700210948       15.6947951649
  O         7.2849156542       -4.2568094810       12.4850374840
  O         5.9026324016       -1.2396847065        1.1057380775
  O         4.5528267467        1.2473065047        6.9798445381
  O         4.2145906801        1.3089443309       12.6692340166
  O         6.8427925476       -4.2541627085        1.4572099970
  O         5.4136283335       -1.7786639478        7.0025088547
  O         5.2649623462       -1.6238036933       12.9726591410
  O         8.2314563265       -1.4224530833        1.3950238016
  O         6.7692162358        1.0090508829        7.1226511633
 Ca         0.1072746630        4.4052787168       -0.0478697944
 Ca         3.1608734584        4.5452943418        5.7538246120
 Ca         1.9676153628        7.2496052138       11.6850989594
 Ca         0.1954111795        4.4810979086        8.4950546963
 Ca         3.2276452722        4.6040561744       14.4002064150
 Ca         1.6831597312        7.0830583448        3.0391388899
  C        -0.3468974436        4.7759125536        4.2422735911
  C         3.0422778125        4.4835872972        9.9141721502
  C         1.5671898333        7.0085033216       15.9673853828
  C        -0.0863786724        4.9038740018       12.7695722796
  C         3.3115315944        4.5757870773        1.4208717960
  C         1.8733856543        7.2092065088        7.4886089480
  O         1.3230678634        3.7602737709        4.3864745113
  O         4.0555169200        3.7381691139       10.0965636132
  O         2.6486758369        6.2152270369       15.9460253149
  O         0.1477997742        6.8444382229        4.3810060232
  O         3.2779327842        6.7764345493       10.0249903093
  O         1.8062666603        9.2371918245       15.5992047081
  O         3.4612369467        6.8374729822        4.1165919703
  O         1.8661408671        3.9728960261        9.8998827555
  O         0.4552629589        6.3921674798       15.5216732882
  O         3.2360842604        2.9918435798       12.9222043175
  O         1.1819480925        5.5914538057        1.5139168135
  O        -0.2748094856        8.0426237268        7.0685560714
  O        -0.0438298352        8.4346117354       13.1081615891
  O         3.3582113387        3.3131172488        1.5547917049
  O         1.8815809035        5.7525532913        7.4393039192
  O         1.2257648268        5.3721485580       12.6195545249
  O         4.2504935690        5.3565274742        1.4033722678
  O         2.8915498872        7.8394700139        7.1289173793
 Ca         4.3652517063        2.5140147189        0.0052126420
 Ca         7.2765739779        2.6308218206        5.5904724567
 Ca         5.7298209659        5.0628437900       11.4316339378
 Ca         4.3579388434        2.5252354840        8.5234935400
 Ca         7.2484760030        2.4316703610       14.1592889342
 Ca         5.9179674552        4.9885214396        2.9417294523
  C         4.3238936199        2.4946288016        4.2654693043
  C         7.2740364178        2.5317624241        9.9223335366
  C         5.8282579927        5.0364037997       15.6692995819
  C         4.3832765054        2.5327004210       12.7957472135
  C         7.2533904851        2.5062746484        1.4123687439
  C         5.7978529783        5.0281510167        7.1190093174
  O         5.4577853131        1.8632281162        4.3305448327
  O         8.3701160598        1.8438264051        9.9028662309
  O         6.9439696991        4.3613963577       15.6178183045
  O         4.3569919565        3.7881717973        4.2070531458
  O         7.2470000778        3.8359809190        9.9771280072
  O         5.7777373640        6.3301081111       15.6819307188
  O         7.4328516829        4.2918123526        4.2639743381
  O         6.1063428577        1.9450530371        9.8626421553
  O         4.7376692856        4.3164119814       15.7316016249
  O         7.4883062704        0.6127549693       12.7747662156
  O         6.0973356629        3.1441170230        1.4516777864
  O         4.6680512445        5.6648618090        7.1033371531
  O         4.2737967458        6.1790751711       12.8178854426
  O         7.2384769245        1.2096236753        1.4289977172
  O         5.7706926869        3.7083081072        7.0788953012
  O         5.4973828853        3.1803843887       12.7981764651
  O         8.3787822715        3.1707157057        1.3571492655
  O         6.9362718955        5.6683989187        7.1724488654
     120
 i =       64, E =     -2169.3397167639
 Ca        -0.0732644657       -0.0813094903        0.0032279629
 Ca         2.8312778045        0.0085844503        5.7075850935
 Ca         1.4065894857        2.5112442093       11.4657643965
 Ca        -0.1070918965       -0.0238709535        8.5272858311
 Ca         2.8775466019       -0.0380628107       14.1240769873
 Ca         1.4218371711        2.4467892255        2.8241235343
  C         0.1060633517        0.0483847262        4.2642324084
  C         2.8249119691        0.0173882319        9.9677065662
  C         1.4275336714        2.4383468027       15.6256958976
  C         0.0362640125        0.0211043104       12.7973425391
  C         2.8270480593        0.0111023018        1.4364056199
  C         1.4240242826        2.4527427502        7.0908593274
  O         1.1079313984       -0.6780636147        4.2363251455
  O         3.9628474444       -0.6091044158        9.9901481065
  O         2.5460486412        1.8146233026       15.6117419278
  O        -0.0275654434        1.2757479255        4.2735120512
  O         2.8526617133        1.2975224733        9.9805463906
  O         1.4548593282        3.7387824474       15.6123433129
  O         3.2032339552        1.8499118794        4.2612112286
  O         1.7196054834       -0.6670364244        9.9038774819
  O         0.2823057354        1.8247575066       15.6885118948
  O         3.0471507173       -1.9495024206       12.8052088572
  O         1.6973431511        0.6612398841        1.3776045850
  O         0.3072770590        3.0827151391        7.0582176881
  O        -0.1644696088        3.6141407860       12.7889305074
  O         2.7833251323       -1.2695301534        1.4783382375
  O         1.4134076370        1.1496636941        7.1521208775
  O         1.0608281692        0.6130083659       12.7877646126
  O         3.9390698275        0.6537667714        1.3752319656
  O         2.5383719407        3.0912078079        7.1347702127
 Ca         3.9686212438       -2.0606060376        0.0446443641
 Ca         6.9702624363       -2.0757283703        5.4932555108
 Ca         5.5965515702        0.4977328150       11.1928050704
 Ca         3.8591471006       -2.1026660965        8.5768985359
 Ca         7.2714467067       -1.9109146762       13.9064237981
 Ca         5.5084222478        0.4678813606        2.7718379208
  C         3.9624307471       -2.6898672165        4.2880296368
  C         6.8513110579       -2.1503402017        9.6322037860
  C         5.4009395059        0.4063671354       15.6700711203
  C         4.2010833792       -2.5288135292       12.8234986773
  C         7.1483907978       -1.9505419660        1.0231744088
  C         5.6219330870        0.5811067827        7.1216092324
  O         6.0069805188       -3.3011985090        4.1464483118
  O         8.9094907425       -3.0524147105        9.9899086442
  O         7.5139635146       -0.5502139314       15.5749106870
  O         3.9093013251       -0.7262640332        4.1364990243
  O         6.6989930462       -0.8244540565        9.6256493442
  O         5.2585437482        1.6490028947       15.4866004898
  O         7.6577291754       -0.4157236522        4.4149848384
  O         5.7619651088       -2.7924596868       10.0769015967
  O         4.3819911458       -0.3648593135       15.6987921187
  O         7.2771236694       -4.2533094162       12.4785328770
  O         5.9010825730       -1.2282770267        1.1061541692
  O         4.5511577279        1.2562895106        6.9731960153
  O         4.2160285833        1.3096775771       12.6623761255
  O         6.8420709928       -4.2562800026        1.4578216915
  O         5.4081084580       -1.7844996652        7.0008151830
  O         5.2643233555       -1.6230813114       12.9752264908
  O         8.2263957535       -1.4188373476        1.3933786032
  O         6.7655182261        1.0109882950        7.1228102395
 Ca         0.1034529097        4.3951628133       -0.0482384402
 Ca         3.1635887918        4.5416469097        5.7549360546
 Ca         1.9795019773        7.2518864433       11.6869547150
 Ca         0.1978132944        4.4771670128        8.4968370165
 Ca         3.2304094822        4.5994462478       14.3989863081
 Ca         1.6862126876        7.0782804983        3.0401747452
  C        -0.3496711111        4.7758943485        4.2407296976
  C         3.0488665362        4.4770295284        9.9156757398
  C         1.5748294218        6.9960950879       15.9795036298
  C        -0.0888933661        4.9031764462       12.7686017131
  C         3.3152189492        4.5655857140        1.4225423062
  C         1.8811878262        7.2013418004        7.5012286676
  O         1.3286140360        3.7498325561        4.3926569743
  O         4.0557045537        3.7306023638       10.1052613073
  O         2.6525705935        6.2035125289       15.9442503546
  O         0.1434559711        6.8509108147        4.3827287400
  O         3.2815101775        6.7809677363       10.0251341891
  O         1.8065316376        9.2392971859       15.5998487335
  O         3.4684482768        6.8392186590        4.1153771007
  O         1.8716311092        3.9720093545        9.8968678291
  O         0.4610132472        6.3875792079       15.5211771942
  O         3.2374605752        2.9923708360       12.9289351387
  O         1.1767564106        5.5917911010        1.5140024880
  O        -0.2787436993        8.0410418818        7.0674659993
  O        -0.0447987189        8.4263778006       13.1145212589
  O         3.3651365232        3.3064562441        1.5621756662
  O         1.8913353520        5.7496381196        7.4433300108
  O         1.2261952560        5.3712006176       12.6169396227
  O         4.2487021883        5.3521237384        1.4025848983
  O         2.8942207630        7.8335822748        7.1300317598
 Ca         4.3672546193        2.5145418408        0.0054568608
 Ca         7.2800371093        2.6346457743        5.5876392451
 Ca         5.7294327721        5.0652359284       11.4350077178
 Ca         4.3593647885        2.5266793562        8.5230035481
 Ca         7.2503853896        2.4302298284       14.1557641523
 Ca         5.9231971104        4.9896891275        2.9448058490
  C         4.3241523751        2.4946306869        4.2654722221
  C         7.2764130939        2.5336548539        9.9207505503
  C         5.8308570567        5.0377718161       15.6708428885
  C         4.3828821086        2.5325542408       12.7957512538
  C         7.2556689272        2.5070092884        1.4118744628
  C         5.7996765570        5.0297288161        7.1195148885
  O         5.4590444419        1.8646478409        4.3338369017
  O         8.3717607052        1.8438897936        9.9011377515
  O         6.9477634648        4.3636937085       15.6159120883
  O         4.3583510877        3.7883683814        4.2040808736
  O         7.2506739918        3.8381974390        9.9786644256
  O         5.7786509008        6.3317026531       15.6835750850
  O         7.4296879938        4.2891563016        4.2664779523
  O         6.1083672209        1.9481690664        9.8583769478
  O         4.7414798424        4.3165201814       15.7359239117
  O         7.4869711059        0.6106015061       12.7736276991
  O         6.0994624091        3.1440731295        1.4526371710
  O         4.6705500984        5.6658872642        7.1033226165
  O         4.2713075099        6.1791096858       12.8187900624
  O         7.2407747636        1.2113419764        1.4289701789
  O         5.7716708063        3.7102091190        7.0778344943
  O         5.4987984822        3.1812381154       12.7983431311
  O         8.3810580700        3.1723662888        1.3540956287
  O         6.9386507466        5.6696404071        7.1754042012
     120
 i =       65, E =     -2169.4017106117
 Ca        -0.0765688448       -0.0848084740        0.0034889781
 Ca         2.8295013818        0.0084093937        5.7085097230
 Ca         1.4063358288        2.5123297014       11.4696096671
 Ca        -0.1116098033       -0.0249728227        8.5268849898
 Ca         2.8782633138       -0.0388171045       14.1200512536
 Ca         1.4206243973        2.4451729144        2.8235287717
  C         0.1086587977        0.0494799236        4.2641610069
  C         2.8232700996        0.0179929445        9.9685353190
  C         1.4271385156        2.4365043304       15.6250678465
  C         0.0350093242        0.0203832196       12.7974786616
  C         2.8239042363        0.0115515410        1.4368511875
  C         1.4230256467        2.4503847781        7.0903799263
  O         1.1076845149       -0.6801016780        4.2356218205
  O         3.9616481355       -0.6076014395        9.9923336419
  O         2.5454080909        1.8125416799       15.6110918121
  O        -0.0300186912        1.2762725591        4.2741014108
  O         2.8506513436        1.2978521478        9.9813403143
  O         1.4561575327        3.7366840155       15.6104312235
  O         3.2036574921        1.8500879415        4.2607742838
  O         1.7183483961       -0.6677606634        9.9021923186
  O         0.2809003366        1.8240741004       15.6901219596
  O         3.0428194284       -1.9543518318       12.8058139738
  O         1.6942497301        0.6621720143        1.3762362200
  O         0.3057415526        3.0793087113        7.0559943043
  O        -0.1708125817        3.6128565631       12.7886647200
  O         2.7787483392       -1.2691683842        1.4809428395
  O         1.4123766413        1.1471709981        7.1531164086
  O         1.0592931895        0.6119295045       12.7875124391
  O         3.9361371648        0.6540816562        1.3731839569
  O         2.5377599260        3.0887977226        7.1373874645
 Ca         3.9660124949       -2.0561995019        0.0435595569
 Ca         6.9671904677       -2.0706357639        5.4921888649
 Ca         5.5938138240        0.5023690898       11.1940106156
 Ca         3.8485498792       -2.1007532364        8.5767827925
 Ca         7.2794277153       -1.9018385311       13.9050734341
 Ca         5.5062642583        0.4717621079        2.7705577116
  C         3.9615660120       -2.6917421070        4.2894499587
  C         6.8455661758       -2.1418626407        9.6254776746
  C         5.3986678013        0.4159074820       15.6671978703
  C         4.1992259612       -2.5304952367       12.8240368432
  C         7.1400568620       -1.9356743935        1.0065335907
  C         5.6165159237        0.5884211476        7.1213749197
  O         6.0107678993       -3.3081790452        4.1445388720
  O         8.9120269572       -3.0526633593        9.9894887606
  O         7.5197874565       -0.5500890084       15.5758159808
  O         3.9029909690       -0.7169109021        4.1301610304
  O         6.6909382788       -0.8195102497        9.6223349379
  O         5.2520547180        1.6528815821       15.4774395134
  O         7.6631353290       -0.4110600964        4.4162588849
  O         5.7601946548       -2.7851908121       10.0792216053
  O         4.3847469178       -0.3599587006       15.7029980839
  O         7.2695841387       -4.2501024298       12.4723416184
  O         5.8990831448       -1.2168406982        1.1069923707
  O         4.5493488288        1.2646767914        6.9663320132
  O         4.2174219058        1.3104092987       12.6554783244
  O         6.8415095304       -4.2583513847        1.4583696065
  O         5.4024465629       -1.7903935738        6.9991576389
  O         5.2636007651       -1.6224434593       12.9777377014
  O         8.2213773069       -1.4153390212        1.3915392451
  O         6.7619648516        1.0129569545        7.1229428247
 Ca         0.0996864791        4.3851611537       -0.0485735474
 Ca         3.1662968434        4.5380256554        5.7560173809
 Ca         1.9912450659        7.2540775223       11.6887518604
 Ca         0.2002164738        4.4733262173        8.4986013402
 Ca         3.2331643348        4.5949723682       14.3978490167
 Ca         1.6892812450        7.0735179852        3.0411329204
  C        -0.3524129148        4.7759667572        4.2391978258
  C         3.0552520607        4.4707100064        9.9171095009
  C         1.5829090015        6.9832965448       15.9922269492
  C        -0.0912969881        4.9024164877       12.7675932874
  C         3.3188449175        4.5554872716        1.4243902983
  C         1.8889827580        7.1939895657        7.5132814792
  O         1.3339291730        3.7397752187        4.3989482640
  O         4.0558762942        3.7230988213       10.1143380321
  O         2.6566964998        6.1913912078       15.9417265402
  O         0.1392250418        6.8573568114        4.3843862115
  O         3.2849887412        6.7855356230       10.0253063078
  O         1.8066456694        9.2412793232       15.6006053159
  O         3.4753498047        6.8413092788        4.1142527420
  O         1.8767845173        3.9710565619        9.8936929579
  O         0.4666621466        6.3832223686       15.5206095591
  O         3.2388230121        2.9928478288       12.9357523391
  O         1.1718502183        5.5923784319        1.5138961280
  O        -0.2827087535        8.0393607203        7.0663870986
  O        -0.0458670389        8.4184877289       13.1206264999
  O         3.3716210432        3.3000192744        1.5696681290
  O         1.9006225182        5.7468629856        7.4475178767
  O         1.2265159314        5.3702127527       12.6144259394
  O         4.2468025206        5.3477876464        1.4017156396
  O         2.8970958135        7.8277590200        7.1312998314
 Ca         4.3692277881        2.5150706322        0.0057098877
 Ca         7.2834525012        2.6383730385        5.5848754114
 Ca         5.7290400722        5.0675918348       11.4383078226
 Ca         4.3607700997        2.5281396529        8.5225422206
 Ca         7.2522670456        2.4288268961       14.1522775186
 Ca         5.9283874349        4.9908475026        2.9478789259
  C         4.3243963928        2.4946300596        4.2654823400
  C         7.2787906904        2.5355518255        9.9191889368
  C         5.8334716004        5.0391382830       15.6723623307
  C         4.3825411855        2.5324530454       12.7957490780
  C         7.2579446230        2.5077247568        1.4113653307
  C         5.8014909641        5.0313088114        7.1200363279
  O         5.4602195135        1.8661572152        4.3371895497
  O         8.3734279700        1.8439730973        9.8994642280
  O         6.9516827467        4.3659560747       15.6142134635
  O         4.3596863564        3.7885806198        4.2010616707
  O         7.2543725833        3.8404376678        9.9800289908
  O         5.7796176326        6.3332732308       15.6852201723
  O         7.4246017801        4.2883902468        4.2580337640
  O         6.1104418903        1.9512333640        9.8542554931
  O         4.7452990218        4.3166604657       15.7401028082
  O         7.4856237425        0.6085177379       12.7725286069
  O         6.1015670781        3.1440660003        1.4535443327
  O         4.6729347978        5.6668594961        7.1032991134
  O         4.2688757203        6.1791267295       12.8196484619
  O         7.2429686628        1.2130061298        1.4289354606
  O         5.7726631870        3.7120787393        7.0768311395
  O         5.5001988598        3.1820478233       12.7985115392
  O         8.3833175710        3.1739820825        1.3510039930
  O         6.9409828634        5.6708630814        7.1784017586
     120
 i =       66, E =     -2169.4641642659
 Ca        -0.0799192386       -0.0883867636        0.0037639023
 Ca         2.8278120683        0.0081784109        5.7094467638
 Ca         1.4061401156        2.5134374782       11.4733110368
 Ca        -0.1161039612       -0.0260791896        8.5265019222
 Ca         2.8789966563       -0.0395389202       14.1161068675
 Ca         1.4193726222        2.4436220769        2.8230207810
  C         0.1112392352        0.0506596208        4.2640877877
  C         2.8216325550        0.0185709882        9.9693575293
  C         1.4267342157        2.4346770334       15.6244359030
  C         0.0336652060        0.0196105292       12.7976296412
  C         2.8207241033        0.0119286747        1.4372983012
  C         1.4220248371        2.4479548852        7.0899352913
  O         1.1073930760       -0.6820651470        4.2349293420
  O         3.9603842750       -0.6061133594        9.9944953256
  O         2.5448160901        1.8103672133       15.6104355383
  O        -0.0323703704        1.2767275712        4.2746850774
  O         2.8487194653        1.2982183237        9.9820729311
  O         1.4573951261        3.7344477899       15.6085492353
  O         3.2040828624        1.8502440655        4.2602534038
  O         1.7170993358       -0.6685031220        9.9005280232
  O         0.2794892291        1.8233959459       15.6917147138
  O         3.0383660538       -1.9591295852       12.8064825926
  O         1.6910810366        0.6630595270        1.3748419411
  O         0.3044109264        3.0758545166        7.0539169056
  O        -0.1771775570        3.6114295752       12.7884268984
  O         2.7743668192       -1.2688523923        1.4836997994
  O         1.4112889751        1.1445191725        7.1540260464
  O         1.0578109686        0.6108354843       12.7872827159
  O         3.9331870770        0.6545028596        1.3712782282
  O         2.5371176739        3.0863560478        7.1399976985
 Ca         3.9635544115       -2.0518920752        0.0426037731
 Ca         6.9640917630       -2.0655415601        5.4912305724
 Ca         5.5912439311        0.5068321887       11.1951322982
 Ca         3.8380076159       -2.0989602796        8.5765271616
 Ca         7.2872502786       -1.8929709410       13.9041514576
 Ca         5.5041455888        0.4755352516        2.7693303570
  C         3.9609514955       -2.6933684916        4.2909199816
  C         6.8398710192       -2.1343153837        9.6198441513
  C         5.3964738717        0.4251156371       15.6636551751
  C         4.1973508244       -2.5320559827       12.8244889945
  C         7.1304240959       -1.9194918402        0.9888034194
  C         5.6114915229        0.5953667939        7.1210556785
  O         6.0145071348       -3.3150533999        4.1428141485
  O         8.9143643673       -3.0527508656        9.9889837885
  O         7.5253619780       -0.5506301808       15.5774529300
  O         3.8976431996       -0.7085414114        4.1237161817
  O         6.6828064966       -0.8143005577        9.6186652225
  O         5.2450685495        1.6578225302       15.4672986126
  O         7.6682510384       -0.4073865928        4.4174436558
  O         5.7584665107       -2.7787784354       10.0820504870
  O         4.3875951491       -0.3554971923       15.7076499012
  O         7.2625766569       -4.2474589715       12.4665597543
  O         5.8958944993       -1.2048718804        1.1091753380
  O         4.5472948178        1.2721413352        6.9591097368
  O         4.2187193771        1.3110244288       12.6482261074
  O         6.8415018973       -4.2601598544        1.4586757345
  O         5.3959517222       -1.7966450909        6.9979137431
  O         5.2628383373       -1.6221578132       12.9800541151
  O         8.2162128614       -1.4121896602        1.3890832782
  O         6.7587605290        1.0149457382        7.1230558345
 Ca         0.0958818356        4.3752841787       -0.0488686450
 Ca         3.1689817772        4.5344844040        5.7570221265
 Ca         2.0027790777        7.2561423991       11.6902213908
 Ca         0.2026379080        4.4697764787        8.5004540740
 Ca         3.2358958424        4.5908077709       14.3967965769
 Ca         1.6924723713        7.0687656484        3.0418232216
  C        -0.3549786782        4.7760581223        4.2376490597
  C         3.0611483267        4.4649399414        9.9184697865
  C         1.5930261782        6.9685220158       16.0066055091
  C        -0.0936046568        4.9015853680       12.7665150447
  C         3.3222467047        4.5455974980        1.4268735930
  C         1.8969629388        7.1876170721        7.5239669090
  O         1.3391472421        3.7308691761        4.4053373422
  O         4.0567406540        3.7149161202       10.1240905926
  O         2.6615580446        6.1786801763       15.9371076820
  O         0.1350053566        6.8637113428        4.3857829490
  O         3.2882714014        6.7901605051       10.0254141592
  O         1.8062162528        9.2428780284       15.6017338606
  O         3.4813581811        6.8436484336        4.1133444971
  O         1.8812871226        3.9700292387        9.8902579764
  O         0.4721351974        6.3795339702       15.5202806773
  O         3.2400376783        2.9933143548       12.9430271429
  O         1.1675504942        5.5935161434        1.5131015901
  O        -0.2866234867        8.0374253911        7.0653643223
  O        -0.0471685413        8.4113347015       13.1264124475
  O         3.3777160961        3.2938049854        1.5773831178
  O         1.9090890754        5.7442002566        7.4516564249
  O         1.2265172431        5.3693436401       12.6121756140
  O         4.2444091372        5.3435905466        1.4005452010
  O         2.9003884350        7.8219491463        7.1331046604
 Ca         4.3712082673        2.5155997858        0.0059688945
 Ca         7.2868398399        2.6420181806        5.5821591836
 Ca         5.7286532864        5.0699281316       11.4415284847
 Ca         4.3621473085        2.5296818636        8.5221557858
 Ca         7.2541479251        2.4275215105       14.1487750623
 Ca         5.9332589114        4.9922027083        2.9506848292
  C         4.3246604030        2.4946944850        4.2655062183
  C         7.2812004359        2.5375028386        9.9176371242
  C         5.8361630174        5.0405063090       15.6738687962
  C         4.3822885408        2.5324345098       12.7957333447
  C         7.2602292152        2.5084690544        1.4108240056
  C         5.8033241112        5.0329271776        7.1206049099
  O         5.4611711616        1.8677368773        4.3407515744
  O         8.3750924055        1.8440154394        9.8979067766
  O         6.9558557030        4.3681885450       15.6129536077
  O         4.3608796960        3.7887650399        4.1979175208
  O         7.2581995976        3.8427478059        9.9810633178
  O         5.7805982999        6.3348157436       15.6868476891
  O         7.4221839519        4.2874385202        4.2561293055
  O         6.1126474695        1.9542215153        9.8503730251
  O         4.7491938878        4.3168737402       15.7440568624
  O         7.4842054247        0.6065371129       12.7715108598
  O         6.1037116380        3.1441054678        1.4543013484
  O         4.6751655139        5.6677183176        7.1032567089
  O         4.2665010613        6.1791030231       12.8204267152
  O         7.2450084466        1.2146170637        1.4288802344
  O         5.7737415499        3.7139489305        7.0759357162
  O         5.5014738048        3.1828246732       12.7986985407
  O         8.3856242304        3.1755335866        1.3477504735
  O         6.9432561686        5.6720494714        7.1815262344
     120
 i =       67, E =     -2169.5259107605
 Ca        -0.0833046501       -0.0920025842        0.0039687921
 Ca         2.8262216204        0.0079673991        5.7106221810
 Ca         1.4059474118        2.5145153191       11.4769491350
 Ca        -0.1206314215       -0.0272005006        8.5261562636
 Ca         2.8797425996       -0.0402551464       14.1122044444
 Ca         1.4182306195        2.4421180919        2.8223545320
  C         0.1141846796        0.0521503568        4.2641399638
  C         2.8200308909        0.0190818242        9.9701490790
  C         1.4263591067        2.4328806812       15.6237733660
  C         0.0323072711        0.0188305607       12.7977845304
  C         2.8176577589        0.0122616246        1.4376375330
  C         1.4210275574        2.4456012063        7.0896468531
  O         1.1067843557       -0.6839845390        4.2342001175
  O         3.9591365507       -0.6045633992        9.9966165717
  O         2.5442215719        1.8081707505       15.6098182920
  O        -0.0347260860        1.2770899805        4.2751619936
  O         2.8468180982        1.2986482815        9.9827690384
  O         1.4585615360        3.7321610642       15.6066222975
  O         3.2042957228        1.8502550390        4.2596417720
  O         1.7158551156       -0.6692442737        9.8988701902
  O         0.2780838032        1.8227147219       15.6933248119
  O         3.0339554258       -1.9638002105       12.8071709254
  O         1.6878951489        0.6639494110        1.3735053382
  O         0.3031644692        3.0721911992        7.0518276104
  O        -0.1834553429        3.6099858496       12.7881900340
  O         2.7700459732       -1.2684259776        1.4864616457
  O         1.4102274758        1.1417850325        7.1548395992
  O         1.0563716187        0.6097063581       12.7872219593
  O         3.9302709282        0.6549511304        1.3695320567
  O         2.5364752389        3.0838361610        7.1424787728
 Ca         3.9612479819       -2.0476836050        0.0416681421
 Ca         6.9611069922       -2.0602920329        5.4907748830
 Ca         5.5888412982        0.5111695749       11.1961109599
 Ca         3.8276307360       -2.0972463499        8.5762462411
 Ca         7.2948221408       -1.8842039096       13.9033773257
 Ca         5.5021511702        0.4793539655        2.7680021447
  C         3.9600665098       -2.6957287524        4.2925711650
  C         6.8339446743       -2.1263698528        9.6138555643
  C         5.3943288152        0.4342643006       15.6599062870
  C         4.1955276822       -2.5336353675       12.8248749539
  C         7.1204922600       -1.9030389839        0.9704941524
  C         5.6067852536        0.6020179829        7.1207145882
  O         6.0189038200       -3.3240066718        4.1412931916
  O         8.9166353791       -3.0529203289        9.9884343422
  O         7.5306555937       -0.5513654253       15.5793308337
  O         3.8945720281       -0.7008207011        4.1174870028
  O         6.6747232937       -0.8089604325        9.6156269204
  O         5.2380003494        1.6633202819       15.4579018766
  O         7.6732642242       -0.4039042248        4.4186569668
  O         5.7569671373       -2.7727314508       10.0846135697
  O         4.3904347801       -0.3512449943       15.7123452861
  O         7.2557684566       -4.2450742245       12.4609915125
  O         5.8921958677       -1.1926382958        1.1118924429
  O         4.5452893926        1.2796031058        6.9518070783
  O         4.2198860163        1.3116011697       12.6408919752
  O         6.8414330405       -4.2619619586        1.4589007596
  O         5.3890226019       -1.8031379307        6.9967874676
  O         5.2619929845       -1.6219148022       12.9823341489
  O         8.2110053335       -1.4089862719        1.3865691804
  O         6.7557289713        1.0169697807        7.1231838139
 Ca         0.0921039688        4.3656534096       -0.0492075993
 Ca         3.1717816739        4.5309601174        5.7582698023
 Ca         2.0141140933        7.2582378447       11.6916776114
 Ca         0.2049869546        4.4663732460        8.5022282843
 Ca         3.2386167844        4.5868128443       14.3958180521
 Ca         1.6958140350        7.0641561004        3.0419800138
  C        -0.3588953232        4.7763319498        4.2359527361
  C         3.0670628439        4.4591362931        9.9200003938
  C         1.6026770752        6.9540124651       16.0218051613
  C        -0.0959085256        4.9008035694       12.7654135113
  C         3.3255015568        4.5360788329        1.4294705528
  C         1.9049142288        7.1812695937        7.5348321091
  O         1.3451222667        3.7244634152        4.4115042754
  O         4.0577966072        3.7066199138       10.1331907711
  O         2.6668497647        6.1661363530       15.9319935457
  O         0.1293476760        6.8709941485        4.3870230256
  O         3.2914260864        6.7947454833       10.0253521769
  O         1.8055423403        9.2443403928       15.6029668234
  O         3.4870153640        6.8458268695        4.1123914244
  O         1.8856066056        3.9690739244        9.8867299363
  O         0.4775913807        6.3760952016       15.5201741464
  O         3.2411042139        2.9937343823       12.9504171374
  O         1.1633153815        5.5947820110        1.5121134182
  O        -0.2907650707        8.0354011072        7.0643415828
  O        -0.0486138856        8.4045014406       13.1320086012
  O         3.3838881497        3.2875096759        1.5851534758
  O         1.9174126031        5.7405729729        7.4551828022
  O         1.2264430906        5.3684218683       12.6100406768
  O         4.2419761097        5.3394736098        1.3993232356
  O         2.9040968722        7.8164012160        7.1348884439
 Ca         4.3731958484        2.5161456537        0.0061651943
 Ca         7.2901752271        2.6456682366        5.5795582747
 Ca         5.7282919316        5.0722521315       11.4446892028
 Ca         4.3635445585        2.5311762904        8.5217833664
 Ca         7.2560103491        2.4262389786       14.1452983402
 Ca         5.9381047273        4.9935250277        2.9533974754
  C         4.3251032675        2.4948677633        4.2655092650
  C         7.2836080616        2.5394298540        9.9161022226
  C         5.8388440188        5.0418251021       15.6753576791
  C         4.3820546925        2.5324140305       12.7957172340
  C         7.2624901665        2.5092409955        1.4102640110
  C         5.8051840923        5.0345208466        7.1211934867
  O         5.4619823801        1.8693090423        4.3442876708
  O         8.3767698853        1.8439994402        9.8964296711
  O         6.9599462733        4.3703641567       15.6118683336
  O         4.3620642290        3.7889300543        4.1947488023
  O         7.2619570893        3.8450226749        9.9819946015
  O         5.7816093706        6.3363731948       15.6884688343
  O         7.4193891979        4.2862861812        4.2540349101
  O         6.1148377352        1.9571919597        9.8466289157
  O         4.7531051972        4.3170950674       15.7478906002
  O         7.4827822496        0.6046154625       12.7705607779
  O         6.1058401140        3.1441481852        1.4550307892
  O         4.6772972734        5.6685485321        7.1031629989
  O         4.2642005026        6.1790517481       12.8211359803
  O         7.2469903568        1.2161687137        1.4288686527
  O         5.7748160439        3.7157852054        7.0750628798
  O         5.5027037760        3.1835941655       12.7989057916
  O         8.3879276985        3.1769888556        1.3444728771
  O         6.9453932478        5.6732369756        7.1846265878
     120
 i =       68, E =     -2169.5990869557
 Ca        -0.0866705801       -0.0956056085        0.0041965724
 Ca         2.8247160974        0.0077417251        5.7118348392
 Ca         1.4057553010        2.5155415310       11.4805381995
 Ca        -0.1251608685       -0.0282930797        8.5257319522
 Ca         2.8804910377       -0.0409433369       14.1083911719
 Ca         1.4170694686        2.4406985989        2.8217119995
  C         0.1171454704        0.0536963488        4.2641615409
  C         2.8184520204        0.0195658673        9.9709305345
  C         1.4259788005        2.4310965046       15.6231176531
  C         0.0309624144        0.0180586611       12.7979378724
  C         2.8146107411        0.0125781556        1.4379457212
  C         1.4200287535        2.4432512465        7.0893963089
  O         1.1060545970       -0.6858993912        4.2334773675
  O         3.9579057163       -0.6030345063        9.9987582006
  O         2.5436363533        1.8059598044       15.6091926683
  O        -0.0370758097        1.2774207875        4.2756078834
  O         2.8448535620        1.2991046897        9.9834426950
  O         1.4596901164        3.7298997424       15.6046602879
  O         3.2044547420        1.8502400310        4.2590246975
  O         1.7146181141       -0.6699777458        9.8972448074
  O         0.2766869045        1.8220330606       15.6949134503
  O         3.0296997287       -1.9684624887       12.8078696036
  O         1.6847234254        0.6648140751        1.3721674643
  O         0.3019657261        3.0683581017        7.0497649519
  O        -0.1896399861        3.6086690746       12.7879694983
  O         2.7658220360       -1.2679622303        1.4891950071
  O         1.4091582515        1.1390203158        7.1556642900
  O         1.0549031977        0.6085909837       12.7871614290
  O         3.9273499470        0.6554191363        1.3678304372
  O         2.5358247764        3.0812278060        7.1449300313
 Ca         3.9589734068       -2.0435148778        0.0407887592
 Ca         6.9582284364       -2.0550315349        5.4905044155
 Ca         5.5865354976        0.5154332380       11.1970011165
 Ca         3.8173239479       -2.0955735197        8.5758299334
 Ca         7.3022231419       -1.8754784346       13.9027252822
 Ca         5.5002109085        0.4832045339        2.7666807806
  C         3.9590142312       -2.6984541055        4.2942972136
  C         6.8276134612       -2.1176280807        9.6076188852
  C         5.3921768286        0.4432961510       15.6561312383
  C         4.1936660128       -2.5350639993       12.8251901732
  C         7.1105260632       -1.8865626370        0.9521421573
  C         5.6021518777        0.6084906773        7.1204181400
  O         6.0232544982       -3.3333745235        4.1397350543
  O         8.9188066771       -3.0533028644        9.9877973237
  O         7.5357569714       -0.5521552413       15.5812717609
  O         3.8924409299       -0.6923775236        4.1106836976
  O         6.6668655475       -0.8037931007        9.6134325066
  O         5.2310301421        1.6687318030       15.4488582535
  O         7.6781403169       -0.4005280832        4.4199096661
  O         5.7558510819       -2.7668558800       10.0868425082
  O         4.3932846931       -0.3470687469       15.7170345713
  O         7.2491279379       -4.2429390806       12.4555702557
  O         5.8883522865       -1.1805422656        1.1146924233
  O         4.5433697962        1.2870613868        6.9445325407
  O         4.2209825657        1.3121531403       12.6335994503
  O         6.8413037878       -4.2637385305        1.4590988956
  O         5.3820265510       -1.8096744775        6.9955679799
  O         5.2611316606       -1.6217519861       12.9846304259
  O         8.2056835310       -1.4058053710        1.3840050473
  O         6.7528143939        1.0189681362        7.1233294086
 Ca         0.0883155166        4.3560967235       -0.0494756994
 Ca         3.1745819823        4.5275177718        5.7595368850
 Ca         2.0253066509        7.2604292511       11.6931940263
 Ca         0.2072643463        4.4629558018        8.5037613427
 Ca         3.2413291235        4.5828776153       14.3949145232
 Ca         1.6992045860        7.0595389324        3.0420764205
  C        -0.3631162137        4.7764842854        4.2341029345
  C         3.0730441467        4.4531354423        9.9217819936
  C         1.6126701185        6.9393187414       16.0371550858
  C        -0.0981222354        4.8999114475       12.7642307995
  C         3.3286971328        4.5267687082        1.4320398315
  C         1.9126591988        7.1749521278        7.5459962756
  O         1.3518803568        3.7182700546        4.4180053190
  O         4.0587067849        3.6985198146       10.1419228455
  O         2.6723730821        6.1541069746       15.9270952649
  O         0.1233689587        6.8786899352        4.3883340334
  O         3.2943791677        6.7992587068       10.0250117618
  O         1.8047856069        9.2457792916       15.6042355978
  O         3.4925043234        6.8479512265        4.1113622841
  O         1.8899793986        3.9682862160        9.8831336331
  O         0.4830987795        6.3727993291       15.5201428868
  O         3.2420751742        2.9941266088       12.9577405550
  O         1.1591406091        5.5960796738        1.5110383591
  O        -0.2949756007        8.0333717576        7.0632769128
  O        -0.0502241579        8.3979565340       13.1374077523
  O         3.3899907983        3.2811718791        1.5928558088
  O         1.9259123106        5.7365470766        7.4586821933
  O         1.2263015183        5.3675119424       12.6080158367
  O         4.2395453030        5.3353983650        1.3981037449
  O         2.9078959037        7.8108354378        7.1364208611
 Ca         4.3751570747        2.5167132665        0.0064208787
 Ca         7.2934844623        2.6493134194        5.5769835015
 Ca         5.7279821759        5.0745494030       11.4478187977
 Ca         4.3649690021        2.5325822685        8.5212891110
 Ca         7.2578626992        2.4249666950       14.1418887245
 Ca         5.9429119369        4.9948554684        2.9560710887
  C         4.3255315962        2.4950584906        4.2654975245
  C         7.2860087398        2.5413377784        9.9145765788
  C         5.8415238521        5.0431278182       15.6768399945
  C         4.3818307721        2.5323856598       12.7957041621
  C         7.2647600473        2.5100295784        1.4096940725
  C         5.8070538997        5.0361055042        7.1217921723
  O         5.4627498179        1.8709105662        4.3477713050
  O         8.3784588708        1.8439748627        9.8950068875
  O         6.9639630758        4.3724958193       15.6108235741
  O         4.3632585698        3.7890735313        4.1915624357
  O         7.2656514322        3.8472662510        9.9829085234
  O         5.7826822897        6.3379304726       15.6900679117
  O         7.4164562747        4.2850352578        4.2520708496
  O         6.1170235043        1.9601461605        9.8429825160
  O         4.7569997748        4.3173375890       15.7516250429
  O         7.4813681372        0.6026978441       12.7696250680
  O         6.1079435191        3.1441917663        1.4557320692
  O         4.6793918639        5.6693581604        7.1030780981
  O         4.2619393378        6.1790023611       12.8217620135
  O         7.2489313968        1.2176839892        1.4288673228
  O         5.7758802409        3.7175994225        7.0742242549
  O         5.5038954153        3.1843448147       12.7991039281
  O         8.3901810514        3.1784155643        1.3411811331
  O         6.9474571798        5.6744141576        7.1877360946
     120
 i =       69, E =     -2169.6429747758
 Ca        -0.0872940250       -0.0967469563        0.0038442388
 Ca         2.8238913920        0.0078001760        5.7103868788
 Ca         1.4048108753        2.5159390845       11.4826198281
 Ca        -0.1267934953       -0.0286010492        8.5270420665
 Ca         2.8804493985       -0.0418257419       14.1060180256
 Ca         1.4160585813        2.4404302761        2.8231996593
  C         0.1142431495        0.0522966580        4.2633726222
  C         2.8177516847        0.0195359950        9.9709177723
  C         1.4257945699        2.4302777259       15.6229805041
  C         0.0300195204        0.0175697075       12.7980104786
  C         2.8129490752        0.0126897756        1.4387372960
  C         1.4197144711        2.4422337861        7.0886874060
  O         1.1091614626       -0.6865735001        4.2336775902
  O         3.9573291204       -0.6032757946        9.9982587915
  O         2.5435752905        1.8050998007       15.6092918907
  O        -0.0361748537        1.2797228217        4.2761159521
  O         2.8443772414        1.2994863567        9.9833192751
  O         1.4597643154        3.7297769375       15.6043452627
  O         3.2057897083        1.8508799673        4.2589053874
  O         1.7142217607       -0.6702282640        9.8963558668
  O         0.2762276358        1.8217463227       15.6956803219
  O         3.0264877810       -1.9673174358       12.8087298446
  O         1.6839117858        0.6646273854        1.3714625266
  O         0.3018630149        3.0662515304        7.0492881752
  O        -0.1904138856        3.6054365387       12.7870703218
  O         2.7655303756       -1.2677872589        1.4900580935
  O         1.4087376361        1.1377148845        7.1560229926
  O         1.0548755905        0.6085960178       12.7869117499
  O         3.9263528352        0.6562672125        1.3672958484
  O         2.5355341929        3.0800830415        7.1459795609
 Ca         3.9579773173       -2.0426998230        0.0399396699
 Ca         6.9575646254       -2.0560242007        5.4895123284
 Ca         5.5877625007        0.5152183499       11.1963330248
 Ca         3.8144092755       -2.0948478450        8.5783973363
 Ca         7.3033110005       -1.8737217152       13.9013888397
 Ca         5.4993850673        0.4834962307        2.7671390425
  C         3.9582474872       -2.6906350842        4.2934654906
  C         6.8193738504       -2.1028661788        9.5839217453
  C         5.3902633507        0.4467350922       15.6495635766
  C         4.1953052711       -2.5418864742       12.8245516229
  C         7.1024193868       -1.8760053941        0.9444454466
  C         5.5941023023        0.6134646127        7.1137208572
  O         6.0190034713       -3.3231013771        4.1382226915
  O         8.9184868509       -3.0549751976        9.9860171429
  O         7.5347259625       -0.5539127046       15.5859992405
  O         3.8782495028       -0.6863176798        4.1068405041
  O         6.6631965649       -0.7871352150        9.6367708570
  O         5.2294746949        1.6695790372       15.4479084577
  O         7.6785645661       -0.4014705969        4.4205886582
  O         5.7571669246       -2.7679840432       10.0822166918
  O         4.3971848060       -0.3460212882       15.7216502889
  O         7.2483537974       -4.2447469627       12.4549240017
  O         5.8840751413       -1.1770791914        1.1173026700
  O         4.5449378851        1.2873385768        6.9431239519
  O         4.2205419241        1.3123164555       12.6313408192
  O         6.8445030292       -4.2629344649        1.4580621430
  O         5.3885330946       -1.8085298362        7.0001218262
  O         5.2628641211       -1.6216321605       12.9853363452
  O         8.2014104838       -1.4074168031        1.3810944981
  O         6.7497212150        1.0140710347        7.1265925805
 Ca         0.0868136520        4.3527757706       -0.0506684178
 Ca         3.1731115307        4.5280455589        5.7603145542
 Ca         2.0275551775        7.2630608403       11.6927311557
 Ca         0.2080618549        4.4617203921        8.5045692538
 Ca         3.2418479105        4.5822851739       14.3932681634
 Ca         1.7002632056        7.0574900340        3.0438820072
  C        -0.3535856827        4.7709274782        4.2341245611
  C         3.0757426998        4.4504470749        9.9277992407
  C         1.6195965208        6.9291898648       16.0443032549
  C        -0.1031831251        4.9045471831       12.7643304129
  C         3.3289042750        4.5228807070        1.4362097237
  C         1.9205629302        7.1469481246        7.5638976221
  O         1.3491119697        3.7034699065        4.4210701684
  O         4.0576367713        3.6962965596       10.1424549075
  O         2.6828551466        6.1514998422       15.9236946445
  O         0.1305627154        6.8739493310        4.3897166460
  O         3.2981349769        6.8013789576       10.0214907273
  O         1.8019194734        9.2458232933       15.6067349595
  O         3.4917487915        6.8493795045        4.1106184254
  O         1.8924223605        3.9701833412        9.8788019615
  O         0.4872349703        6.3755655587       15.5244189135
  O         3.2420043933        2.9940460867       12.9605175170
  O         1.1611187671        5.5985820296        1.5073605023
  O        -0.2936691264        8.0402807539        7.0637756632
  O        -0.0524879396        8.3980605403       13.1386068644
  O         3.3907284253        3.2795697941        1.5946322550
  O         1.9286768890        5.7250475734        7.4441938302
  O         1.2276041512        5.3688476733       12.6098357321
  O         4.2361726767        5.3343892828        1.3963594278
  O         2.9032466943        7.8105918847        7.1381692356
 Ca         4.3755539490        2.5170145978        0.0062327549
 Ca         7.2949828718        2.6503777609        5.5758933103
 Ca         5.7286019128        5.0758070859       11.4496031634
 Ca         4.3651391989        2.5332649734        8.5221748703
 Ca         7.2593052713        2.4251354206       14.1394881515
 Ca         5.9437139443        4.9959815699        2.9565794617
  C         4.3239772850        2.4950653543        4.2653933255
  C         7.2873189855        2.5416619355        9.9141521989
  C         5.8430211767        5.0435958393       15.6771699245
  C         4.3816425158        2.5319704990       12.7956709143
  C         7.2655118876        2.5103049568        1.4095895030
  C         5.8068502102        5.0367852834        7.1217913639
  O         5.4632917506        1.8708767421        4.3494254833
  O         8.3785206470        1.8440138427        9.8946071282
  O         6.9648181252        4.3731379088       15.6113172803
  O         4.3635821714        3.7890623357        4.1894760475
  O         7.2666820351        3.8481253824        9.9824612435
  O         5.7828446217        6.3384838056       15.6906611056
  O         7.4162536850        4.2849422690        4.2523589597
  O         6.1174816847        1.9614114911        9.8415653529
  O         4.7580781246        4.3174277117       15.7527381430
  O         7.4808179187        0.6025538835       12.7709065503
  O         6.1088973684        3.1443549785        1.4557458171
  O         4.6808110794        5.6693835943        7.1031948707
  O         4.2613795445        6.1784214500       12.8216445029
  O         7.2494164250        1.2183040381        1.4286996228
  O         5.7767307766        3.7181362864        7.0741618301
  O         5.5038560320        3.1845208281       12.7992364354
  O         8.3907219251        3.1788838332        1.3403234426
  O         6.9488454014        5.6747920828        7.1885922216
     120
 i =       70, E =     -2169.7043671941
 Ca        -0.0893210335       -0.0992911785        0.0037878141
 Ca         2.8221772813        0.0076198193        5.7096705471
 Ca         1.4039040123        2.5171021736       11.4859293200
 Ca        -0.1302229728       -0.0292832123        8.5274691040
 Ca         2.8810340579       -0.0431269555       14.1029297344
 Ca         1.4151871072        2.4394092881        2.8231169031
  C         0.1173546673        0.0533401861        4.2630348764
  C         2.8166482272        0.0199774598        9.9715025305
  C         1.4256961636        2.4291436471       15.6225049038
  C         0.0294737483        0.0172813562       12.7981287739
  C         2.8113309606        0.0130760828        1.4391099814
  C         1.4191363568        2.4403285537        7.0882115447
  O         1.1080963500       -0.6874195781        4.2334522499
  O         3.9562742456       -0.6023794714        9.9989894579
  O         2.5430678125        1.8036227365       15.6090924647
  O        -0.0372584567        1.2804060048        4.2768663210
  O         2.8432809199        1.2994259721        9.9834968732
  O         1.4609513285        3.7281186188       15.6034221067
  O         3.2059717445        1.8508151075        4.2584678699
  O         1.7134003909       -0.6707782853        9.8950286439
  O         0.2752989294        1.8213214534       15.6969633719
  O         3.0244325570       -1.9696614575       12.8095701194
  O         1.6815747087        0.6649676976        1.3704696191
  O         0.3009810061        3.0629489256        7.0481486244
  O        -0.1934427805        3.6047344659       12.7860683936
  O         2.7631645708       -1.2675354992        1.4917136373
  O         1.4079641853        1.1355594955        7.1567794482
  O         1.0533998982        0.6075036356       12.7872736106
  O         3.9242008552        0.6569262765        1.3664484840
  O         2.5352196088        3.0778132490        7.1481361967
 Ca         3.9561248611       -2.0401770412        0.0391778829
 Ca         6.9560584570       -2.0528422020        5.4903523620
 Ca         5.5868464280        0.5176471017       11.1973035055
 Ca         3.8078090510       -2.0939138520        8.5800156959
 Ca         7.3070791010       -1.8681824941       13.9009770472
 Ca         5.4974946301        0.4854082555        2.7670558269
  C         3.9595142783       -2.6909901803        4.2930365827
  C         6.8111310781       -2.0839803341        9.5654529563
  C         5.3882414802        0.4517022983       15.6446460080
  C         4.1917584107       -2.5426466278       12.8249775610
  C         7.0929532909       -1.8622328645        0.9304006572
  C         5.5907011255        0.6190627747        7.1079075628
  O         6.0206756651       -3.3219343661        4.1375464384
  O         8.9173739859       -3.0573745523        9.9833312086
  O         7.5360838782       -0.5554160650       15.5902366198
  O         3.8655665984       -0.6802868787        4.1024661655
  O         6.6585951780       -0.7744928750        9.6489524968
  O         5.2250577469        1.6742911428       15.4419348984
  O         7.6813208661       -0.3995747767        4.4212176207
  O         5.7589593202       -2.7638792661       10.0789010912
  O         4.4005251163       -0.3433633184       15.7265261499
  O         7.2443076934       -4.2443067393       12.4512564561
  O         5.8792201892       -1.1689408489        1.1203252583
  O         4.5408327896        1.2947729386        6.9384534066
  O         4.2207292981        1.3127891639       12.6263000369
  O         6.8453640567       -4.2633030013        1.4573587368
  O         5.3928145177       -1.8097993049        7.0045266908
  O         5.2635799126       -1.6214797509       12.9861786659
  O         8.1962730241       -1.4066660437        1.3785385574
  O         6.7431827869        1.0094087821        7.1296595523
 Ca         0.0841612496        4.3464870240       -0.0513889762
 Ca         3.1735601889        4.5259454136        5.7603602873
 Ca         2.0342348486        7.2635839774       11.6918567554
 Ca         0.2094017541        4.4589120816        8.5053772693
 Ca         3.2436240713        4.5799290251       14.3918977546
 Ca         1.7026869342        7.0541231746        3.0430893717
  C        -0.3518519910        4.7727901808        4.2344974484
  C         3.0799804816        4.4456229142        9.9335912548
  C         1.6300115361        6.9161951381       16.0568118100
  C        -0.1056286574        4.9019173983       12.7640172132
  C         3.3309623235        4.5177023565        1.4394940839
  C         1.9309871755        7.1225312209        7.5816817979
  O         1.3486893644        3.6902552207        4.4262353759
  O         4.0587603083        3.6904191857       10.1479477008
  O         2.6889126763        6.1405663758       15.9164584554
  O         0.1319384550        6.8754168660        4.3901361694
  O         3.2980936996        6.8054105355       10.0175528859
  O         1.8004447471        9.2463265203       15.6086817421
  O         3.4949318345        6.8513248822        4.1100853653
  O         1.8966593028        3.9722060820        9.8737971206
  O         0.4925184558        6.3749171022       15.5271265743
  O         3.2426211325        2.9938003172       12.9655334910
  O         1.1595116464        5.5998192043        1.5040006738
  O        -0.2913487483        8.0427925107        7.0654738682
  O        -0.0542542777        8.3944580672       13.1422840421
  O         3.3941714792        3.2742712024        1.5996188163
  O         1.9334501432        5.7146115475        7.4338024908
  O         1.2283260230        5.3694453559       12.6096662722
  O         4.2331102698        5.3316647825        1.3952440295
  O         2.8987179652        7.8061922178        7.1423752030
 Ca         4.3766581583        2.5175654176        0.0064281628
 Ca         7.2975939418        2.6529428220        5.5736008355
 Ca         5.7291311985        5.0776867927       11.4526982761
 Ca         4.3659886090        2.5342975599        8.5223358197
 Ca         7.2612436255        2.4246930017       14.1364564080
 Ca         5.9466530876        4.9971325204        2.9581756828
  C         4.3262121363        2.4955443274        4.2654197466
  C         7.2887236536        2.5428739615        9.9131281589
  C         5.8446047996        5.0444608572       15.6782028752
  C         4.3811926879        2.5316746274       12.7957546489
  C         7.2667675953        2.5108225807        1.4092602027
  C         5.8082742847        5.0376686273        7.1220450956
  O         5.4637008078        1.8716546317        4.3522990691
  O         8.3798984313        1.8439445685        9.8937463782
  O         6.9675250932        4.3744535244       15.6111462095
  O         4.3643020822        3.7889158033        4.1869515468
  O         7.2691532538        3.8497254699        9.9825069935
  O         5.7838158837        6.3397160847       15.6917426351
  O         7.4144857386        4.2839445791        4.2516037164
  O         6.1188782668        1.9638291174        9.8390518063
  O         4.7606517148        4.3177435683       15.7548338268
  O         7.4800968553        0.6018049181       12.7713980424
  O         6.1104649364        3.1445341061        1.4560418861
  O         4.6823337789        5.6699008984        7.1033509155
  O         4.2602348377        6.1780599081       12.8215362043
  O         7.2506138740        1.2193143038        1.4286222258
  O         5.7776670490        3.7192844798        7.0739264113
  O         5.5045526433        3.1851473882       12.7993694714
  O         8.3923739976        3.1798003508        1.3381875603
  O         6.9504673255        5.6758247943        7.1906478262
     120
 i =       71, E =     -2169.7394215197
 Ca        -0.0900183249       -0.1003192357        0.0032339615
 Ca         2.8217897941        0.0075672057        5.7088052294
 Ca         1.4031667075        2.5176513511       11.4883692594
 Ca        -0.1304565721       -0.0284137824        8.5286695662
 Ca         2.8815040793       -0.0449213978       14.1021474346
 Ca         1.4155404887        2.4396422076        2.8222965933
  C         0.1174381301        0.0558287754        4.2624111627
  C         2.8164965786        0.0196684795        9.9717402717
  C         1.4256148582        2.4284086630       15.6223969648
  C         0.0270207691        0.0158217791       12.7982059873
  C         2.8103193925        0.0133996865        1.4393452988
  C         1.4187594647        2.4396014703        7.0881875290
  O         1.1076049710       -0.6889525076        4.2337066378
  O         3.9564195025       -0.6029260972        9.9982965724
  O         2.5431445380        1.8026967415       15.6092429297
  O        -0.0371950404        1.2796546553        4.2776963417
  O         2.8428889892        1.3000816822        9.9830634616
  O         1.4614246107        3.7284518577       15.6040918243
  O         3.2086503829        1.8521005894        4.2580893804
  O         1.7128209095       -0.6709553333        9.8942640156
  O         0.2749694035        1.8212638199       15.6977971608
  O         3.0184547683       -1.9652204007       12.8097123926
  O         1.6811808304        0.6642535092        1.3703181139
  O         0.2995755962        3.0610614563        7.0478662040
  O        -0.1917636172        3.5967996119       12.7828230149
  O         2.7640175887       -1.2670444959        1.4924223268
  O         1.4072878671        1.1341578383        7.1574186869
  O         1.0551916481        0.6089524501       12.7873466792
  O         3.9224540735        0.6580137096        1.3660333542
  O         2.5357018294        3.0760338837        7.1485541162
 Ca         3.9562575779       -2.0405124644        0.0376543409
 Ca         6.9559842162       -2.0506055862        5.4892250207
 Ca         5.5865955620        0.5179512151       11.2000251709
 Ca         3.8048741356       -2.0954347008        8.5818588664
 Ca         7.3064817401       -1.8663742159       13.9017620365
 Ca         5.4961095584        0.4852236607        2.7674508378
  C         3.9569034880       -2.6861998925        4.2929503928
  C         6.8049262850       -2.0621154684        9.5504935427
  C         5.3874569483        0.4523968247       15.6442009386
  C         4.1984665594       -2.5559427408       12.8293590403
  C         7.0911837867       -1.8581152214        0.9243268032
  C         5.5758130044        0.6233080069        7.0988520394
  O         6.0204303197       -3.3184100305        4.1385741222
  O         8.9113200532       -3.0633437856        9.9782007607
  O         7.5363372350       -0.5550765473       15.5935180858
  O         3.8596150310       -0.6855488346        4.1037084188
  O         6.6591784935       -0.7609769708        9.6495949841
  O         5.2255342891        1.6744060346       15.4378757358
  O         7.6825123205       -0.4002517966        4.4228088486
  O         5.7721436912       -2.7571937906       10.0713719283
  O         4.4019484104       -0.3416239916       15.7279361931
  O         7.2434462964       -4.2469472539       12.4500520114
  O         5.8766682633       -1.1684755251        1.1213672560
  O         4.5427711050        1.2922177582        6.9378749478
  O         4.2200854244        1.3136492363       12.6250249786
  O         6.8461377696       -4.2623057022        1.4567424887
  O         5.4061398497       -1.8043131547        7.0134081217
  O         5.2648788653       -1.6203830793       12.9796423436
  O         8.1921317653       -1.4061699828        1.3766983594
  O         6.7444586552        1.0047945251        7.1333493553
 Ca         0.0836976415        4.3455643710       -0.0527888466
 Ca         3.1724743246        4.5244781748        5.7582897798
 Ca         2.0348328072        7.2603374387       11.6917691232
 Ca         0.2087406535        4.4567963510        8.5052172484
 Ca         3.2445183690        4.5794643491       14.3908983339
 Ca         1.7044654005        7.0525468929        3.0406386195
  C        -0.3459868814        4.7692921105        4.2354424132
  C         3.0847790708        4.4405491196        9.9478637722
  C         1.6319145099        6.9129521748       16.0662535290
  C        -0.1136980789        4.9148836972       12.7709479368
  C         3.3289944842        4.5151870380        1.4405156760
  C         1.9377734911        7.0924622293        7.5958821014
  O         1.3401443544        3.6867195934        4.4266066413
  O         4.0604433033        3.6896410813       10.1497204073
  O         2.6860966911        6.1359330991       15.9126174383
  O         0.1345651020        6.8748694715        4.3898840470
  O         3.2895715071        6.8021110400       10.0070121191
  O         1.7996991396        9.2453987152       15.6099085981
  O         3.4945857627        6.8537475965        4.1096216282
  O         1.8978151089        3.9786485162        9.8651752655
  O         0.4938633808        6.3748828603       15.5321830781
  O         3.2412231145        2.9932955711       12.9660736465
  O         1.1572533419        5.5992318954        1.5007537920
  O        -0.2848434225        8.0498531705        7.0690482547
  O        -0.0577789577        8.3941796921       13.1439874102
  O         3.3929578387        3.2736764936        1.6004932956
  O         1.9333369241        5.7030069478        7.4231649241
  O         1.2281968126        5.3706753891       12.6054452249
  O         4.2335771740        5.3324280400        1.3957401441
  O         2.8888429617        7.8039260926        7.1497900769
 Ca         4.3769522673        2.5175634247        0.0059028009
 Ca         7.2987678395        2.6536883266        5.5726952584
 Ca         5.7308694090        5.0785778074       11.4556075385
 Ca         4.3664269492        2.5344920151        8.5232706281
 Ca         7.2627377258        2.4249633559       14.1352265397
 Ca         5.9464814893        4.9978442266        2.9571746083
  C         4.3166204470        2.4936273581        4.2652071377
  C         7.2896364861        2.5441383479        9.9130913355
  C         5.8459725041        5.0446670855       15.6784536010
  C         4.3818446952        2.5307409957       12.7959886872
  C         7.2673452923        2.5109120748        1.4089612088
  C         5.8096728186        5.0381331959        7.1222786416
  O         5.4647488991        1.8709309327        4.3536001409
  O         8.3797516627        1.8434294923        9.8930405607
  O         6.9675682965        4.3748360161       15.6119856342
  O         4.3643672192        3.7890686491        4.1857877088
  O         7.2694580938        3.8492454673        9.9819508487
  O         5.7839206726        6.3402390732       15.6917531184
  O         7.4151786381        4.2832022313        4.2528935439
  O         6.1190748887        1.9642543633        9.8384108982
  O         4.7610555412        4.3182454486       15.7546854257
  O         7.4800737625        0.6020278952       12.7721284718
  O         6.1110726556        3.1450524444        1.4561870927
  O         4.6822062380        5.6699358746        7.1036129044
  O         4.2601108034        6.1770977577       12.8202275995
  O         7.2504917760        1.2198505307        1.4289422591
  O         5.7781664344        3.7194626039        7.0741044322
  O         5.5040477480        3.1843405711       12.7991494647
  O         8.3920293729        3.1800080017        1.3379537774
  O         6.9500191146        5.6755282978        7.1908790001
     120
 i =       72, E =     -2169.8071297634
 Ca        -0.0929359246       -0.1036264843        0.0032671366
 Ca         2.8201530545        0.0073534936        5.7091600369
 Ca         1.4025962398        2.5188098312       11.4921725933
 Ca        -0.1345544573       -0.0292077430        8.5287373350
 Ca         2.8822630512       -0.0461061167       14.0985564708
 Ca         1.4145845080        2.4384200230        2.8216953970
  C         0.1206283280        0.0576122336        4.2622253006
  C         2.8151106475        0.0200955892        9.9724803872
  C         1.4253484091        2.4268085442       15.6217951202
  C         0.0256731428        0.0150497118       12.7983544895
  C         2.8077599166        0.0137882840        1.4396838689
  C         1.4178808190        2.4373529097        7.0878720302
  O         1.1064516005       -0.6905564164        4.2332549975
  O         3.9552637025       -0.6016937231        9.9997709266
  O         2.5425903281        1.8006698774       15.6088143557
  O        -0.0390433103        1.2798043273        4.2783698466
  O         2.8411556616        1.3004544829        9.9834591232
  O         1.4625928392        3.7264548166       15.6026328926
  O         3.2091428345        1.8522163673        4.2574836188
  O         1.7116787052       -0.6716338921        9.8926631331
  O         0.2737253306        1.8206855839       15.6993734905
  O         3.0143303249       -1.9683532555       12.8104664166
  O         1.6783026184        0.6648051901        1.3691167280
  O         0.2982807965        3.0570535550        7.0461188119
  O        -0.1964154512        3.5946958997       12.7818277552
  O         2.7606904857       -1.2665888352        1.4948182646
  O         1.4062506868        1.1314624004        7.1583009620
  O         1.0539345763        0.6080356096       12.7874691729
  O         3.9195882999        0.6587086553        1.3646254718
  O         2.5352397479        3.0732685306        7.1509180026
 Ca         3.9542479761       -2.0371284882        0.0365983334
 Ca         6.9537041788       -2.0458553441        5.4893594798
 Ca         5.5847965748        0.5214611315       11.2014141085
 Ca         3.7957334438       -2.0943578308        8.5824887429
 Ca         7.3123035473       -1.8587511190       13.9013862599
 Ca         5.4940354849        0.4882104544        2.7666704611
  C         3.9565415599       -2.6875813922        4.2938149008
  C         6.7971483457       -2.0461962067        9.5374798533
  C         5.3853854414        0.4597966423       15.6400716584
  C         4.1968141500       -2.5587823357       12.8303875078
  C         7.0812782926       -1.8424507384        0.9069046303
  C         5.5697267320        0.6298300991        7.0951475564
  O         6.0237663978       -3.3234935064        4.1375779916
  O         8.9111097489       -3.0654770956        9.9760608619
  O         7.5398285814       -0.5561304201       15.5967552062
  O         3.8528422882       -0.6790725518        4.0981787648
  O         6.6528339512       -0.7512030094        9.6529112665
  O         5.2197237056        1.6795607603       15.4295719528
  O         7.6867164292       -0.3975105335        4.4240155338
  O         5.7742159799       -2.7510515175       10.0702856739
  O         4.4051903829       -0.3378823863       15.7327890735
  O         7.2377151118       -4.2458366624       12.4451988778
  O         5.8721696179       -1.1580040201        1.1243883563
  O         4.5401797411        1.2993430909        6.9315791013
  O         4.2207484614        1.3142898213       12.6184834689
  O         6.8465167069       -4.2633169426        1.4565045595
  O         5.4056937499       -1.8078557524        7.0156877169
  O         5.2648019926       -1.6200539612       12.9803663411
  O         8.1863556669       -1.4039097983        1.3739696445
  O         6.7402493935        1.0034171424        7.1351564305
 Ca         0.0803019162        4.3373292397       -0.0534250054
 Ca         3.1741760818        4.5213909179        5.7587516446
 Ca         2.0442046311        7.2613418352       11.6922778077
 Ca         0.2104955512        4.4534060416        8.5064221494
 Ca         3.2469223567        4.5761520081       14.3896501184
 Ca         1.7076775765        7.0483113083        3.0398774588
  C        -0.3472572491        4.7699457614        4.2346340760
  C         3.0907505808        4.4343987862        9.9532469582
  C         1.6421937493        6.8988211383       16.0817666136
  C        -0.1170031585        4.9149796838       12.7711258512
  C         3.3313428703        4.5073160516        1.4433935525
  C         1.9473509884        7.0748968133        7.6115723518
  O         1.3428489124        3.6777264732        4.4325505009
  O         4.0617225147        3.6823930336       10.1573267634
  O         2.6911099337        6.1237447989       15.9062230702
  O         0.1315601449        6.8801339546        4.3907526601
  O         3.2897698978        6.8057815078       10.0037230830
  O         1.7984877702        9.2462292739       15.6115893546
  O         3.4991405609        6.8561095235        4.1087483022
  O         1.9022800807        3.9800003694        9.8598239019
  O         0.4993977613        6.3726691296       15.5339198450
  O         3.2418551237        2.9933733504       12.9724986419
  O         1.1538600259        5.6004179820        1.4983632090
  O        -0.2853283205        8.0505915273        7.0696411858
  O        -0.0599266006        8.3887515463       13.1488893416
  O         3.3977941763        3.2677267123        1.6071932537
  O         1.9402408174        5.6948647937        7.4196543265
  O         1.2283642337        5.3705179615       12.6035206101
  O         4.2309752556        5.3290515635        1.3946917887
  O         2.8878289703        7.7985153786        7.1534454342
 Ca         4.3786014994        2.5181215354        0.0060570436
 Ca         7.3019370517        2.6569986155        5.5701188494
 Ca         5.7311468645        5.0808095980       11.4591211743
 Ca         4.3676842682        2.5357534237        8.5231564718
 Ca         7.2648131295        2.4240627157       14.1318403797
 Ca         5.9505080969        4.9991726816        2.9592598449
  C         4.3165007501        2.4936724238        4.2651821685
  C         7.2917315098        2.5459408654        9.9117696021
  C         5.8483673096        5.0458073578       15.6797874043
  C         4.3815937320        2.5304610867       12.7960523935
  C         7.2692725096        2.5116038297        1.4084454574
  C         5.8115817164        5.0394824525        7.1227726338
  O         5.4655157933        1.8721232185        4.3569895449
  O         8.3813202979        1.8433463979        9.8917789784
  O         6.9710287554        4.3766778704       15.6114146316
  O         4.3654076831        3.7891744701        4.1827160944
  O         7.2726739194        3.8511328884        9.9824382155
  O         5.7849967541        6.3417330899       15.6931325171
  O         7.4126002538        4.2817744048        4.2516972564
  O         6.1209661793        1.9670442247        9.8351591846
  O         4.7644676795        4.3185924438       15.7577093617
  O         7.4789581863        0.6006191749       12.7718536481
  O         6.1130299763        3.1452199336        1.4567490789
  O         4.6840189256        5.6706353443        7.1036583018
  O         4.2583013666        6.1767983780       12.8203602006
  O         7.2521083165        1.2212266287        1.4289673809
  O         5.7792306098        3.7210237199        7.0735362823
  O         5.5049742172        3.1848921514       12.7992691976
  O         8.3939722700        3.1812034474        1.3351105836
  O         6.9518131887        5.6765818793        7.1935935199
     120
 i =       73, E =     -2169.8745293204
 Ca        -0.0956649827       -0.1068334602        0.0032371914
 Ca         2.8186108768        0.0071170203        5.7093580217
 Ca         1.4019789740        2.5200137650       11.4957624911
 Ca        -0.1387025912       -0.0300338250        8.5289332963
 Ca         2.8829614487       -0.0472375281       14.0950577713
 Ca         1.4135474985        2.4373734763        2.8213070812
  C         0.1230322481        0.0586324631        4.2620041708
  C         2.8136856405        0.0205922064        9.9731043175
  C         1.4251262024        2.4252357054       15.6212369099
  C         0.0246916736        0.0144980711       12.7984997340
  C         2.8051490779        0.0141100895        1.4400468039
  C         1.4171289158        2.4349835720        7.0875237953
  O         1.1057079595       -0.6920476210        4.2328678875
  O         3.9540197611       -0.6006640114       10.0010056462
  O         2.5420294150        1.7985868554       15.6084295339
  O        -0.0406192831        1.2799493273        4.2790588729
  O         2.8392746035        1.3008679950        9.9837621299
  O         1.4634896248        3.7246130566       15.6011840889
  O         3.2094020340        1.8521843926        4.2565903564
  O         1.7106219741       -0.6723373405        9.8910286243
  O         0.2725088561        1.8200801790       15.7009689047
  O         3.0111974717       -1.9714065493       12.8114713915
  O         1.6755213621        0.6652167601        1.3678912121
  O         0.2967812488        3.0530459377        7.0443516359
  O        -0.2006076876        3.5935838739       12.7807818076
  O         2.7576630934       -1.2659717405        1.4972861368
  O         1.4052054701        1.1288824517        7.1592506252
  O         1.0522448117        0.6069174285       12.7874747845
  O         3.9165626124        0.6596531075        1.3633656879
  O         2.5346307672        3.0704504763        7.1531629077
 Ca         3.9523023263       -2.0339326457        0.0354487893
 Ca         6.9514900383       -2.0414786369        5.4896220923
 Ca         5.5835204548        0.5245088810       11.2025340190
 Ca         3.7871589889       -2.0932425608        8.5833110899
 Ca         7.3175278811       -1.8515572161       13.9010557177
 Ca         5.4921134809        0.4910243167        2.7661084156
  C         3.9564105097       -2.6877292042        4.2945338185
  C         6.7897354995       -2.0308970265        9.5216202179
  C         5.3835294633        0.4667453648       15.6351306239
  C         4.1941571345       -2.5603112618       12.8309800608
  C         7.0710512764       -1.8265473736        0.8899434563
  C         5.5653417833        0.6353675665        7.0915881070
  O         6.0258540819       -3.3273766551        4.1365175389
  O         8.9108638441       -3.0672477032        9.9742277570
  O         7.5422270123       -0.5575072133       15.6007147437
  O         3.8456370959       -0.6728072286        4.0926790571
  O         6.6455459587       -0.7385871683        9.6603120122
  O         5.2149286256        1.6844171848       15.4213168192
  O         7.6910163806       -0.3951063653        4.4252838490
  O         5.7752451245       -2.7459048111       10.0684387302
  O         4.4087683497       -0.3341675134       15.7377515161
  O         7.2319858844       -4.2454318105       12.4403977174
  O         5.8682584093       -1.1481339287        1.1269858682
  O         4.5370818005        1.3064019886        6.9254563876
  O         4.2211620893        1.3147739683       12.6123597453
  O         6.8472827066       -4.2640400705        1.4561363021
  O         5.4054220715       -1.8112993934        7.0183655730
  O         5.2649295412       -1.6200504080       12.9814392749
  O         8.1800368799       -1.4021493487        1.3701756905
  O         6.7351171489        1.0016760583        7.1367163744
 Ca         0.0768063831        4.3293159927       -0.0540686724
 Ca         3.1755541838        4.5187282384        5.7593530112
 Ca         2.0530381114        7.2626650626       11.6923577961
 Ca         0.2122494089        4.4504647368        8.5078136123
 Ca         3.2490943666        4.5731055450       14.3881029575
 Ca         1.7107804793        7.0441428733        3.0394344763
  C        -0.3472219521        4.7699840644        4.2338821028
  C         3.0954536846        4.4295158744        9.9578058253
  C         1.6539759945        6.8836619370       16.0962276160
  C        -0.1196356286        4.9133367684       12.7706654214
  C         3.3334196220        4.5003352632        1.4465445382
  C         1.9569925460        7.0562926801        7.6287053020
  O         1.3450629002        3.6686874283        4.4382721871
  O         4.0634572732        3.6754035871       10.1652972300
  O         2.6964013342        6.1134515104       15.9009141046
  O         0.1291599969        6.8840910408        4.3915837858
  O         3.2907913773        6.8088906180       10.0004861877
  O         1.7968178397        9.2470190334       15.6135156812
  O         3.5033084124        6.8588927732        4.1076082855
  O         1.9073188968        3.9811794779        9.8549218139
  O         0.5055739776        6.3714520260       15.5365894633
  O         3.2426206153        2.9932702836       12.9785822846
  O         1.1512087646        5.6018376494        1.4953004175
  O        -0.2857077991        8.0517648389        7.0700965347
  O        -0.0620876284        8.3835027869       13.1540817345
  O         3.4021154597        3.2619644292        1.6134680548
  O         1.9466016594        5.6856566347        7.4153833851
  O         1.2284989007        5.3707320183       12.6025765849
  O         4.2279623841        5.3256177664        1.3936158587
  O         2.8864539913        7.7928460293        7.1568493121
 Ca         4.3802213301        2.5186583140        0.0061151636
 Ca         7.3050235789        2.6599309183        5.5678315496
 Ca         5.7314319591        5.0831038685       11.4625470724
 Ca         4.3688625468        2.5370476549        8.5231561786
 Ca         7.2669439733        2.4232780177       14.1284305613
 Ca         5.9542176370        5.0006269384        2.9610817142
  C         4.3176049020        2.4939912483        4.2651765092
  C         7.2938387525        2.5473724136        9.9104384679
  C         5.8508436121        5.0468705376       15.6810599804
  C         4.3811152197        2.5303237355       12.7961244872
  C         7.2711821379        2.5123737764        1.4079296960
  C         5.8129200609        5.0407477986        7.1232300918
  O         5.4660031085        1.8733151873        4.3601682097
  O         8.3828060315        1.8431917344        9.8907158388
  O         6.9741796834        4.3784144673       15.6109883508
  O         4.3663996381        3.7893464330        4.1795155803
  O         7.2757625171        3.8531429465        9.9827516253
  O         5.7859812653        6.3433535951       15.6944373485
  O         7.4098571888        4.2801913534        4.2507443839
  O         6.1229322700        1.9698278213        9.8321914953
  O         4.7678322638        4.3190180694       15.7605788323
  O         7.4778265034        0.5992276944       12.7717314061
  O         6.1149470672        3.1454092981        1.4572451845
  O         4.6860523502        5.6711613749        7.1036578169
  O         4.2565373990        6.1765151342       12.8204958707
  O         7.2536120916        1.2225219100        1.4290267905
  O         5.7804037609        3.7225617539        7.0730244642
  O         5.5057740632        3.1853807852       12.7993685628
  O         8.3957234644        3.1821246617        1.3323722607
  O         6.9538311139        5.6776316402        7.1963158724
     120
 i =       74, E =     -2169.9404235084
 Ca        -0.0984003658       -0.1100909035        0.0031775245
 Ca         2.8171663327        0.0068559947        5.7096277214
 Ca         1.4013566522        2.5212955375       11.4991861361
 Ca        -0.1428403379       -0.0307432975        8.5291678826
 Ca         2.8837409384       -0.0484632897       14.0917508416
 Ca         1.4126216172        2.4364742480        2.8208080368
  C         0.1258101718        0.0598437553        4.2617663191
  C         2.8123155843        0.0210947331        9.9737058361
  C         1.4249530374        2.4235894277       15.6207152743
  C         0.0235033330        0.0138190069       12.7986637181
  C         2.8025430306        0.0145971135        1.4403903282
  C         1.4162730207        2.4325550793        7.0872874098
  O         1.1046366205       -0.6936697693        4.2325439523
  O         3.9527367566       -0.5997282564       10.0022245765
  O         2.5414315487        1.7963922150       15.6080679088
  O        -0.0421622835        1.2797900502        4.2798365084
  O         2.8372847382        1.3013196500        9.9840136479
  O         1.4643071702        3.7228353448       15.5998544384
  O         3.2099572040        1.8522718884        4.2551811011
  O         1.7095193887       -0.6730528646        9.8893433662
  O         0.2712857909        1.8195111626       15.7026613355
  O         3.0082263340       -1.9741887274       12.8128177532
  O         1.6726975327        0.6654578128        1.3666677966
  O         0.2947681782        3.0493015580        7.0425434569
  O        -0.2042911328        3.5923898186       12.7792873826
  O         2.7548317085       -1.2652939226        1.4998812622
  O         1.4040944187        1.1262459614        7.1603192026
  O         1.0506645003        0.6058619960       12.7875906801
  O         3.9131241366        0.6607778596        1.3620222130
  O         2.5340338573        3.0675050040        7.1552735147
 Ca         3.9504563482       -2.0309081127        0.0341961141
 Ca         6.9492863662       -2.0366005317        5.4902322043
 Ca         5.5822275203        0.5275970389       11.2039897744
 Ca         3.7785160107       -2.0924107979        8.5840547781
 Ca         7.3222724663       -1.8443088084       13.9010436858
 Ca         5.4900750305        0.4937747799        2.7657700612
  C         3.9564365868       -2.6878702936        4.2951386753
  C         6.7821558279       -2.0133852888        9.5055096360
  C         5.3819140808        0.4730182217       15.6306222774
  C         4.1916795766       -2.5620531609       12.8319075306
  C         7.0613305162       -1.8111402469        0.8732503468
  C         5.5604761625        0.6403474592        7.0876444959
  O         6.0278929158       -3.3312896093        4.1358211742
  O         8.9100803232       -3.0693250867        9.9719535950
  O         7.5443810165       -0.5585155324       15.6050241353
  O         3.8385712966       -0.6678519578        4.0875346434
  O         6.6393530909       -0.7277807812        9.6671124261
  O         5.2109026446        1.6891525246       15.4122008475
  O         7.6958634916       -0.3925034575        4.4264311026
  O         5.7776368384       -2.7398062032       10.0654049630
  O         4.4121065002       -0.3301362398       15.7420037290
  O         7.2264270370       -4.2445822831       12.4348529719
  O         5.8650436409       -1.1384533472        1.1289209877
  O         4.5335661076        1.3130736317        6.9194207600
  O         4.2213645138        1.3153688159       12.6065267833
  O         6.8478186418       -4.2645690735        1.4557174942
  O         5.4059101764       -1.8141865839        7.0223448775
  O         5.2650904317       -1.6202503909       12.9817900143
  O         8.1735444872       -1.4002798537        1.3653543186
  O         6.7302890868        0.9999011003        7.1381223541
 Ca         0.0733360239        4.3215075341       -0.0546940772
 Ca         3.1768915850        4.5158417750        5.7596213957
 Ca         2.0616033235        7.2631671540       11.6918942324
 Ca         0.2138686129        4.4474462868        8.5092094845
 Ca         3.2513377440        4.5701893898       14.3863981299
 Ca         1.7140659727        7.0399142405        3.0384784790
  C        -0.3470099609        4.7703345167        4.2333206077
  C         3.1000719004        4.4247211683        9.9632222824
  C         1.6645533937        6.8696043908       16.1108516601
  C        -0.1223544143        4.9120532474       12.7706329126
  C         3.3350188410        4.4937682255        1.4495017520
  C         1.9668752882        7.0369355319        7.6463679372
  O         1.3461958457        3.6603175107        4.4437767354
  O         4.0657327224        3.6693035234       10.1741202366
  O         2.7013393609        6.1034593155       15.8958304392
  O         0.1266257886        6.8878834931        4.3920634037
  O         3.2905682590        6.8113371900        9.9960299391
  O         1.7953597997        9.2475552473       15.6154008521
  O         3.5080166916        6.8622972822        4.1066011280
  O         1.9125371370        3.9826424576        9.8498751293
  O         0.5118431781        6.3700802222       15.5401591976
  O         3.2431624613        2.9929982947       12.9843430927
  O         1.1480896104        5.6026225856        1.4916074746
  O        -0.2852467662        8.0529182826        7.0709491849
  O        -0.0636501656        8.3784553960       13.1597650489
  O         3.4057434031        3.2561429483        1.6196377774
  O         1.9526108091        5.6752243884        7.4115516219
  O         1.2283382221        5.3709928568       12.6014888984
  O         4.2253323243        5.3224027809        1.3928617755
  O         2.8838378351        7.7861563290        7.1617919502
 Ca         4.3818842969        2.5191190861        0.0060890911
 Ca         7.3081356537        2.6626383075        5.5657996136
 Ca         5.7318794724        5.0854149792       11.4660488784
 Ca         4.3700578968        2.5383709298        8.5232410361
 Ca         7.2691682951        2.4225110073       14.1249940338
 Ca         5.9576828010        5.0021917284        2.9626276604
  C         4.3188228216        2.4944085450        4.2651385653
  C         7.2958843017        2.5489527463        9.9091315870
  C         5.8532645105        5.0479969797       15.6823497300
  C         4.3807918551        2.5300659327       12.7961793011
  C         7.2729718979        2.5130968879        1.4073927550
  C         5.8145338436        5.0419594195        7.1237463031
  O         5.4664500156        1.8742969337        4.3632443821
  O         8.3844436048        1.8427604727        9.8897156900
  O         6.9773358581        4.3800936314       15.6106834630
  O         4.3673602381        3.7895237763        4.1763171015
  O         7.2787920599        3.8549872394        9.9830047006
  O         5.7869440232        6.3451476025       15.6956614509
  O         7.4073868332        4.2785820601        4.2500878251
  O         6.1249913508        1.9725522574        9.8294330208
  O         4.7712203350        4.3196020131       15.7632556375
  O         7.4767416310        0.5978817180       12.7717037784
  O         6.1168727312        3.1456935114        1.4576853818
  O         4.6879226064        5.6716511397        7.1036099648
  O         4.2547514014        6.1761931144       12.8205552875
  O         7.2550313321        1.2238615917        1.4291706592
  O         5.7816191711        3.7240514979        7.0725582685
  O         5.5064189669        3.1856969831       12.7994857130
  O         8.3974181451        3.1829774806        1.3296476967
  O         6.9556112329        5.6785525151        7.1990130960
     120
 i =       75, E =     -2170.0049666344
 Ca        -0.1011980939       -0.1134542469        0.0031224955
 Ca         2.8158382513        0.0065455013        5.7099909413
 Ca         1.4008075624        2.5225660523       11.5024307772
 Ca        -0.1471539935       -0.0314606498        8.5293523553
 Ca         2.8845127179       -0.0495952129       14.0885023422
 Ca         1.4116551189        2.4356891234        2.8203572487
  C         0.1286332957        0.0609374206        4.2615502638
  C         2.8108385875        0.0216531922        9.9742438700
  C         1.4247610566        2.4218828500       15.6202305291
  C         0.0223002784        0.0131293946       12.7988444261
  C         2.7997346474        0.0151000319        1.4407223058
  C         1.4152398940        2.4300717096        7.0871017492
  O         1.1035306536       -0.6953361058        4.2322548403
  O         3.9513191169       -0.5988707690       10.0035546289
  O         2.5407930784        1.7940186471       15.6076902908
  O        -0.0436715425        1.2794857777        4.2806380937
  O         2.8351155096        1.3018071488        9.9842842117
  O         1.4649990034        3.7209580880       15.5985072953
  O         3.2108652448        1.8524876798        4.2530989676
  O         1.7084163290       -0.6737913544        9.8875688879
  O         0.2700421725        1.8189314127       15.7044613109
  O         3.0055448809       -1.9773813032       12.8145365992
  O         1.6696971582        0.6656440646        1.3653919699
  O         0.2925232655        3.0457071894        7.0406304310
  O        -0.2081457271        3.5917080033       12.7775229105
  O         2.7519177940       -1.2645944609        1.5027253602
  O         1.4029029987        1.1236147072        7.1614859800
  O         1.0489390900        0.6047397793       12.7876549660
  O         3.9093470735        0.6618856248        1.3604705627
  O         2.5333290646        3.0644904888        7.1573512960
 Ca         3.9485628731       -2.0278616619        0.0329494768
 Ca         6.9470235805       -2.0313878063        5.4912063549
 Ca         5.5810434197        0.5306860078       11.2055204305
 Ca         3.7696646219       -2.0916903326        8.5845763997
 Ca         7.3269225421       -1.8368430982       13.9013030631
 Ca         5.4879943770        0.4965792135        2.7655599818
  C         3.9565486502       -2.6881512341        4.2957966240
  C         6.7751627400       -1.9965615307        9.4892888845
  C         5.3804908097        0.4793343158       15.6259718193
  C         4.1888109779       -2.5630827090       12.8327857627
  C         7.0515497327       -1.7956106749        0.8564573087
  C         5.5562393660        0.6447641351        7.0841890136
  O         6.0297797579       -3.3356447930        4.1352281012
  O         8.9094202562       -3.0711130647        9.9697572527
  O         7.5463395413       -0.5594552817       15.6096115377
  O         3.8318513286       -0.6626273137        4.0822455258
  O         6.6341108265       -0.7179675353        9.6733242123
  O         5.2070368189        1.6937308901       15.4027611119
  O         7.7011694897       -0.3893585313        4.4270011828
  O         5.7801116431       -2.7335942352       10.0617660466
  O         4.4153419368       -0.3261176115       15.7458398474
  O         7.2215929223       -4.2431103161       12.4288804599
  O         5.8619050692       -1.1283775964        1.1303744155
  O         4.5296281830        1.3195232694        6.9132319762
  O         4.2214683748        1.3157970110       12.6006656559
  O         6.8482923561       -4.2650133013        1.4552785070
  O         5.4057045900       -1.8173093811        7.0269664468
  O         5.2651968390       -1.6207086264       12.9821489658
  O         8.1672271900       -1.3983984490        1.3594988453
  O         6.7253422288        0.9984633391        7.1390411800
 Ca         0.0696187845        4.3134889550       -0.0552230310
 Ca         3.1782681139        4.5129039105        5.7598601358
 Ca         2.0703410645        7.2635363458       11.6912239241
 Ca         0.2154753567        4.4444844848        8.5106700495
 Ca         3.2536115988        4.5673619026       14.3845221691
 Ca         1.7175542445        7.0355290372        3.0374178910
  C        -0.3469851614        4.7707466372        4.2326680661
  C         3.1044388541        4.4202770718        9.9682157926
  C         1.6748445537        6.8557167249       16.1252987523
  C        -0.1246316368        4.9100143749       12.7703319318
  C         3.3364917376        4.4873787475        1.4524390827
  C         1.9764444154        7.0183804370        7.6642015620
  O         1.3476579409        3.6520637891        4.4492137305
  O         4.0680922938        3.6634305075       10.1836042474
  O         2.7070421439        6.0940393400       15.8913360890
  O         0.1236942344        6.8917842444        4.3923855082
  O         3.2905673729        6.8134611454        9.9912888365
  O         1.7938608433        9.2480910465       15.6173478921
  O         3.5136273587        6.8658125371        4.1061404694
  O         1.9180557845        3.9837858237        9.8456440657
  O         0.5184477006        6.3688118860       15.5442811533
  O         3.2437157118        2.9926644612       12.9901593808
  O         1.1448557746        5.6031590900        1.4875554469
  O        -0.2848990957        8.0536809045        7.0716425861
  O        -0.0644867876        8.3739295385       13.1655895817
  O         3.4088985492        3.2502255425        1.6260130933
  O         1.9592767535        5.6647645591        7.4079343847
  O         1.2279283322        5.3713300694       12.6006370821
  O         4.2226234462        5.3190795371        1.3922324703
  O         2.8812891861        7.7790529643        7.1677458766
 Ca         4.3836837911        2.5195140047        0.0059738327
 Ca         7.3113467802        2.6652277201        5.5639402788
 Ca         5.7322950777        5.0878114621       11.4695460712
 Ca         4.3712686093        2.5398294278        8.5233676160
 Ca         7.2714551265        2.4216960541       14.1214819466
 Ca         5.9611776466        5.0038967027        2.9641229241
  C         4.3208583862        2.4950972750        4.2650312587
  C         7.2980783448        2.5504404095        9.9077731015
  C         5.8557789567        5.0492363768       15.6836792404
  C         4.3803724711        2.5298896441       12.7962403331
  C         7.2747941552        2.5138897571        1.4068319781
  C         5.8160831548        5.0431445404        7.1242959991
  O         5.4668554211        1.8752344909        4.3662763596
  O         8.3863300302        1.8421652954        9.8887107903
  O         6.9805833288        4.3818241358       15.6103805207
  O         4.3683222109        3.7897762113        4.1730498010
  O         7.2819323036        3.8569216196        9.9832647330
  O         5.7879424615        6.3471892691       15.6969021843
  O         7.4048699849        4.2769063107        4.2495230063
  O         6.1271722918        1.9753513550        9.8267124252
  O         4.7747414376        4.3202175378       15.7659986117
  O         7.4755781440        0.5964401415       12.7716593949
  O         6.1188134583        3.1460275995        1.4580909659
  O         4.6899248495        5.6721196038        7.1034910313
  O         4.2528437296        6.1758748307       12.8206436613
  O         7.2564848835        1.2252352928        1.4293841930
  O         5.7829103075        3.7255516493        7.0721000907
  O         5.5070080774        3.1858993905       12.7996253773
  O         8.3991155855        3.1838123485        1.3268284758
  O         6.9574358178        5.6794634949        7.2018117850
     120
 i =       76, E =     -2170.0677008403
 Ca        -0.1040348920       -0.1168975369        0.0030346942
 Ca         2.8146062812        0.0062142420        5.7103108859
 Ca         1.4002747564        2.5238513416       11.5056398831
 Ca        -0.1515649032       -0.0321561995        8.5295564086
 Ca         2.8853018096       -0.0507263320       14.0853960527
 Ca         1.4107037122        2.4350175991        2.8198303228
  C         0.1314308979        0.0620877968        4.2613488585
  C         2.8092813956        0.0222605197        9.9747332623
  C         1.4245717024        2.4201518773       15.6197760228
  C         0.0210087214        0.0123880872       12.7990388191
  C         2.7967745459        0.0155695881        1.4410056987
  C         1.4141069511        2.4275350997        7.0869462698
  O         1.1023967101       -0.6970375808        4.2320365655
  O         3.9497836640       -0.5981654151       10.0048926663
  O         2.5401119046        1.7914731570       15.6073133974
  O        -0.0450819968        1.2790560131        4.2814954899
  O         2.8329028323        1.3023254930        9.9845746220
  O         1.4656514387        3.7189913801       15.5972632616
  O         3.2125791724        1.8530802724        4.2506043538
  O         1.7072981619       -0.6745504374        9.8856825550
  O         0.2687974430        1.8183282783       15.7063655509
  O         3.0026304478       -1.9807639883       12.8164867056
  O         1.6665353432        0.6657846822        1.3641133832
  O         0.2901777344        3.0423201785        7.0386940131
  O        -0.2122470265        3.5909831455       12.7753486197
  O         2.7489281379       -1.2639772405        1.5058189847
  O         1.4016270338        1.1210225021        7.1627243405
  O         1.0471902612        0.6036467019       12.7876752300
  O         3.9054332238        0.6628581995        1.3587768407
  O         2.5325317186        3.0614185992        7.1594297592
 Ca         3.9466755648       -2.0248340566        0.0316189154
 Ca         6.9447544686       -2.0258185642        5.4923882200
 Ca         5.5800314520        0.5336946964       11.2072278081
 Ca         3.7607038831       -2.0911088357        8.5850788499
 Ca         7.3312571834       -1.8292975655       13.9019276055
 Ca         5.4858422534        0.4993374959        2.7654061710
  C         3.9566870091       -2.6882852764        4.2964700798
  C         6.7683978321       -1.9797428608        9.4727601651
  C         5.3792088794        0.4852704816       15.6211804759
  C         4.1862081624       -2.5643791676       12.8336787331
  C         7.0420082323       -1.7801259656        0.8398078485
  C         5.5516557275        0.6488369608        7.0807318024
  O         6.0314910092       -3.3400902039        4.1348368606
  O         8.9086329390       -3.0729653911        9.9673912051
  O         7.5480816902       -0.5601884998       15.6145377149
  O         3.8250816696       -0.6574352198        4.0771311634
  O         6.6303516606       -0.7081555086        9.6793759766
  O         5.2032063027        1.6984043683       15.3933291579
  O         7.7065542590       -0.3858372673        4.4269068543
  O         5.7829099532       -2.7273586021       10.0572677779
  O         4.4184696087       -0.3221936521       15.7494155142
  O         7.2176265680       -4.2416514118       12.4229534634
  O         5.8581635833       -1.1188889422        1.1315422442
  O         4.5254078648        1.3253168118        6.9070994027
  O         4.2213918236        1.3161947404       12.5947247731
  O         6.8487280630       -4.2652766369        1.4547889130
  O         5.4055186299       -1.8200993180        7.0323881855
  O         5.2653300876       -1.6212038684       12.9823275372
  O         8.1610961208       -1.3964292491        1.3528309851
  O         6.7205429457        0.9970404389        7.1397792116
 Ca         0.0656524771        4.3053997967       -0.0557236635
 Ca         3.1795760525        4.5099204376        5.7598956746
 Ca         2.0790157641        7.2636042238       11.6903770787
 Ca         0.2170122384        4.4415446423        8.5121621620
 Ca         3.2558719029        4.5647105683       14.3825531131
 Ca         1.7212658093        7.0309871225        3.0360550352
  C        -0.3467810726        4.7711149503        4.2320507093
  C         3.1088370267        4.4160309497        9.9732819918
  C         1.6846441701        6.8422894962       16.1395890559
  C        -0.1269937288        4.9083072832       12.7700085402
  C         3.3376525470        4.4811999916        1.4553898283
  C         1.9859136039        6.9994207686        7.6821620970
  O         1.3489191761        3.6436907363        4.4543492040
  O         4.0703270626        3.6576395151       10.1932874347
  O         2.7132104025        6.0846084726       15.8877474866
  O         0.1207019370        6.8956430816        4.3925334482
  O         3.2906263938        6.8152488767        9.9860516218
  O         1.7924133102        9.2486361158       15.6193829108
  O         3.5196800756        6.8690307376        4.1064469514
  O         1.9236234731        3.9849613934        9.8418282471
  O         0.5254162387        6.3677147208       15.5490889550
  O         3.2442315856        2.9922005715       12.9960350076
  O         1.1416223225        5.6034259965        1.4832705987
  O        -0.2842052678        8.0544447587        7.0724020538
  O        -0.0650672393        8.3700540698       13.1712777338
  O         3.4116662866        3.2442640911        1.6326603743
  O         1.9658593434        5.6553195783        7.4043147802
  O         1.2275222443        5.3718037498       12.6000014747
  O         4.2200272274        5.3158040434        1.3917655650
  O         2.8785329431        7.7721838124        7.1748612284
 Ca         4.3855594520        2.5198558380        0.0057804811
 Ca         7.3146435743        2.6676834325        5.5621922195
 Ca         5.7327458505        5.0902749772       11.4731520639
 Ca         4.3724676755        2.5413946889        8.5235801664
 Ca         7.2738144151        2.4208893873       14.1179815192
 Ca         5.9645846963        5.0057475989        2.9654004578
  C         4.3228891865        2.4958892963        4.2648387311
  C         7.3004087592        2.5518758190        9.9063987688
  C         5.8584191255        5.0505337908       15.6850234747
  C         4.3798958470        2.5296573880       12.7963009932
  C         7.2766631787        2.5147354012        1.4062403330
  C         5.8176158518        5.0442753716        7.1248596756
  O         5.4673626535        1.8760054433        4.3693234302
  O         8.3885629516        1.8414356909        9.8875904124
  O         6.9838086965        4.3836179715       15.6100773307
  O         4.3692338157        3.7901179184        4.1698319435
  O         7.2851791561        3.8588643599        9.9834676799
  O         5.7889941003        6.3494921256       15.6981735565
  O         7.4025218834        4.2752345754        4.2491090697
  O         6.1293844348        1.9782119348        9.8239853185
  O         4.7782702286        4.3208096693       15.7687598356
  O         7.4743951926        0.5949414417       12.7715767371
  O         6.1207247915        3.1464405618        1.4584926436
  O         4.6920513478        5.6725929639        7.1033268909
  O         4.2509212099        6.1755708193       12.8206336175
  O         7.2579459974        1.2266502695        1.4297030995
  O         5.7842756784        3.7270264383        7.0716774416
  O         5.5074857014        3.1859821335       12.7997567955
  O         8.4007525565        3.1846317231        1.3240313665
  O         6.9592761582        5.6803473627        7.2046318127
     120
 i =       77, E =     -2170.1287291179
 Ca        -0.1069338866       -0.1204417199        0.0029225161
 Ca         2.8134566963        0.0058689588        5.7106964060
 Ca         1.3997810519        2.5251365718       11.5087452411
 Ca        -0.1561339254       -0.0328711090        8.5297660786
 Ca         2.8860858576       -0.0518146255       14.0823123079
 Ca         1.4097315623        2.4344102221        2.8192977639
  C         0.1341805748        0.0631859113        4.2611642805
  C         2.8076688499        0.0228701440        9.9751771452
  C         1.4243822857        2.4183294696       15.6193604914
  C         0.0196547062        0.0116103561       12.7992583158
  C         2.7936106149        0.0160191789        1.4412792657
  C         1.4128176745        2.4249845098        7.0868260336
  O         1.1012203174       -0.6987283777        4.2318870726
  O         3.9480893751       -0.5975687575       10.0063500871
  O         2.5393588996        1.7887669205       15.6069395852
  O        -0.0464006881        1.2785362314        4.2823767429
  O         2.8306766323        1.3029120132        9.9849592911
  O         1.4663032725        3.7169180609       15.5960862196
  O         3.2150152012        1.8540532274        4.2481297217
  O         1.7061471877       -0.6752952990        9.8836742476
  O         0.2675308685        1.8177123173       15.7083924568
  O         2.9994216098       -1.9846880611       12.8185806908
  O         1.6632159387        0.6659073128        1.3628073863
  O         0.2878860134        3.0390563978        7.0366990645
  O        -0.2169832661        3.5902732915       12.7729994481
  O         2.7458241498       -1.2635794122        1.5090804588
  O         1.4002959274        1.1184507848        7.1639851713
  O         1.0453593206        0.6025114088       12.7876187044
  O         3.9015322658        0.6635397405        1.3568836697
  O         2.5316257758        3.0583126477        7.1615658497
 Ca         3.9447503399       -2.0218238582        0.0302625465
 Ca         6.9424097674       -2.0199198613        5.4937977596
 Ca         5.5791994088        0.5366117439       11.2089510686
 Ca         3.7515254146       -2.0907044407        8.5855049396
 Ca         7.3354994335       -1.8216411794       13.9028333210
 Ca         5.4836267794        0.5020757131        2.7653519377
  C         3.9569599531       -2.6883961531        4.2971519333
  C         6.7619384014       -1.9636138150        9.4566649151
  C         5.3780719355        0.4912173564       15.6162708974
  C         4.1835431008       -2.5654812622       12.8345167567
  C         7.0323677237       -1.7645081454        0.8233714186
  C         5.5473140805        0.6525293768        7.0774673466
  O         6.0331290147       -3.3446920512        4.1345571450
  O         8.9080883195       -3.0747528909        9.9650122957
  O         7.5496471139       -0.5607697966       15.6197010923
  O         3.8183086031       -0.6519705332        4.0719490530
  O         6.6277663888       -0.6969610418        9.6865868407
  O         5.1993687227        1.7030611831       15.3842321691
  O         7.7117426716       -0.3821011803        4.4261521563
  O         5.7858771017       -2.7210702727       10.0522069772
  O         4.4216409471       -0.3183493694       15.7528730356
  O         7.2142993257       -4.2402714467       12.4172407669
  O         5.8539476590       -1.1103506498        1.1323060526
  O         4.5206380139        1.3308035162        6.9007206748
  O         4.2211468749        1.3165880166       12.5885242870
  O         6.8491986560       -4.2654332266        1.4542688471
  O         5.4048903791       -1.8225053932        7.0378295889
  O         5.2654658060       -1.6217364447       12.9824957525
  O         8.1551414225       -1.3942197517        1.3453789982
  O         6.7157239513        0.9958227020        7.1402411167
 Ca         0.0614219854        4.2971959982       -0.0562041345
 Ca         3.1808536674        4.5069348182        5.7598778803
 Ca         2.0877936439        7.2635351622       11.6893000043
 Ca         0.2185212985        4.4386521795        8.5137803045
 Ca         3.2581425160        4.5622461986       14.3804810123
 Ca         1.7251883623        7.0262787623        3.0345781558
  C        -0.3465410161        4.7715392489        4.2313965314
  C         3.1131975055        4.4120976176        9.9781610523
  C         1.6947437748        6.8283606658       16.1532992031
  C        -0.1292014934        4.9064733367       12.7695245669
  C         3.3386315282        4.4750518540        1.4584290617
  C         1.9953847233        6.9811533785        7.7001034447
  O         1.3502546720        3.6349206356        4.4593419659
  O         4.0725593595        3.6517539892       10.2028232230
  O         2.7197320372        6.0752153244       15.8854512385
  O         0.1175991908        6.8995267869        4.3925558909
  O         3.2910510703        6.8168499158        9.9807184681
  O         1.7908590833        9.2492240250       15.6214805812
  O         3.5257421309        6.8717119209        4.1073962624
  O         1.9291525249        3.9860119814        9.8384441738
  O         0.5326409475        6.3669065573       15.5545084941
  O         3.2446633688        2.9916523329       13.0022389984
  O         1.1385422328        5.6035563413        1.4788691008
  O        -0.2835003369        8.0550417908        7.0730556385
  O        -0.0655403952        8.3666966614       13.1767599004
  O         3.4145830850        3.2385680173        1.6398146361
  O         1.9719039768        5.6468755752        7.4015292405
  O         1.2271289445        5.3722743365       12.5995751531
  O         4.2173732260        5.3125003483        1.3913829113
  O         2.8760879784        7.7656149786        7.1827866671
 Ca         4.3874914661        2.5201819096        0.0055938498
 Ca         7.3180391823        2.6700392376        5.5605921952
 Ca         5.7331912318        5.0928035202       11.4767646452
 Ca         4.3736758803        2.5430644602        8.5238299808
 Ca         7.2762305486        2.4200623118       14.1144020177
 Ca         5.9680009129        5.0077362700        2.9666097008
  C         4.3239488233        2.4962613206        4.2646420864
  C         7.3029212983        2.5533145427        9.9049834038
  C         5.8610910665        5.0519679220       15.6864075596
  C         4.3794067264        2.5293664805       12.7963417927
  C         7.2785052796        2.5156152962        1.4056477969
  C         5.8192298889        5.0453947356        7.1254489339
  O         5.4679476142        1.8766486997        4.3723698756
  O         8.3912917853        1.8406904821        9.8861882690
  O         6.9871727825        4.3855135015       15.6097572841
  O         4.3701234814        3.7905434728        4.1666633372
  O         7.2885862506        3.8607885379        9.9836821668
  O         5.7901911473        6.3519743584       15.6996114085
  O         7.4002101803        4.2735659810        4.2487446108
  O         6.1315703016        1.9811379812        9.8211875215
  O         4.7818622366        4.3213249211       15.7716252330
  O         7.4731877519        0.5933687027       12.7714919185
  O         6.1226613978        3.1469030695        1.4588766840
  O         4.6943113527        5.6731307845        7.1030867088
  O         4.2489173181        6.1753101729       12.8206516205
  O         7.2595156918        1.2281472319        1.4300980627
  O         5.7856946942        3.7284683634        7.0712476446
  O         5.5078717016        3.1860205620       12.7999005274
  O         8.4024416703        3.1854778991        1.3212162566
  O         6.9611238219        5.6811987368        7.2074574593
     120
 i =       78, E =     -2170.1877807694
 Ca        -0.1099408602       -0.1241153736        0.0027961894
 Ca         2.8124115041        0.0054682080        5.7112026964
 Ca         1.3993099527        2.5264362137       11.5117619076
 Ca        -0.1608421330       -0.0335729466        8.5299647199
 Ca         2.8869097238       -0.0528916723       14.0792835172
 Ca         1.4087516951        2.4338902745        2.8186921889
  C         0.1369492099        0.0643778090        4.2610025206
  C         2.8060250022        0.0234891738        9.9756098962
  C         1.4241914051        2.4163880638       15.6189902239
  C         0.0181284935        0.0107336911       12.7995129034
  C         2.7902736567        0.0164044618        1.4415272944
  C         1.4114240616        2.4223817988        7.0867780900
  O         1.0999178099       -0.7004535493        4.2317586457
  O         3.9462339751       -0.5970378496       10.0079422071
  O         2.5385382749        1.7858685253       15.6065734002
  O        -0.0477015360        1.2778607096        4.2832936092
  O         2.8284503521        1.3035420088        9.9854573712
  O         1.4670514979        3.7147478212       15.5950030723
  O         3.2175675326        1.8551205015        4.2461254798
  O         1.7049481287       -0.6760112335        9.8815431505
  O         0.2662373948        1.8170997441       15.7105540566
  O         2.9957018817       -1.9890832367       12.8205484129
  O         1.6597579849        0.6660256371        1.3614870412
  O         0.2856446709        3.0359126406        7.0346625486
  O        -0.2224026092        3.5892868542       12.7707554309
  O         2.7426458175       -1.2633764298        1.5123996965
  O         1.3989117713        1.1158534096        7.1652547309
  O         1.0435560388        0.6014013937       12.7874911667
  O         3.8976825250        0.6638733043        1.3548002009
  O         2.5306315098        3.0551493354        7.1638101660
 Ca         3.9428183205       -2.0188265105        0.0288776357
 Ca         6.9399564242       -2.0135609295        5.4954873196
 Ca         5.5784628226        0.5395241438       11.2108075029
 Ca         3.7420193658       -2.0905228434        8.5857786823
 Ca         7.3396056053       -1.8138226252       13.9041226415
 Ca         5.4813247228        0.5047941668        2.7654465251
  C         3.9571946445       -2.6885497394        4.2978870626
  C         6.7552667523       -1.9469277308        9.4413656508
  C         5.3770437665        0.4969485352       15.6115076191
  C         4.1811228216       -2.5668158883       12.8353881896
  C         7.0231944605       -1.7491995986        0.8073468825
  C         5.5425314250        0.6560188095        7.0741528063
  O         6.0349751240       -3.3496218055        4.1345044924
  O         8.9075561087       -3.0766937539        9.9624237929
  O         7.5511628068       -0.5609800516       15.6251570069
  O         3.8120967990       -0.6464707836        4.0664866506
  O         6.6236468274       -0.6838539723        9.6916772296
  O         5.1956475363        1.7076303754       15.3752952623
  O         7.7166569856       -0.3784381493        4.4250109562
  O         5.7894843743       -2.7143843762       10.0464757574
  O         4.4248336975       -0.3144754651       15.7562809782
  O         7.2113497146       -4.2391483366       12.4116929292
  O         5.8494516656       -1.1024155101        1.1326717055
  O         4.5158613949        1.3361531972        6.8937265968
  O         4.2206980936        1.3170522293       12.5819392453
  O         6.8496112081       -4.2655342281        1.4537224423
  O         5.4039032994       -1.8247508470        7.0430792631
  O         5.2656308467       -1.6223394690       12.9824276585
  O         8.1490294963       -1.3915460812        1.3368794415
  O         6.7112427389        0.9948132944        7.1405146320
 Ca         0.0569860934        4.2889154021       -0.0566462379
 Ca         3.1821313066        4.5038671578        5.7597025642
 Ca         2.0966492699        7.2631041909       11.6879674312
 Ca         0.2199936399        4.4357228862        8.5154573809
 Ca         3.2604824476        4.5599657124       14.3783378003
 Ca         1.7293681785        7.0213572841        3.0328039886
  C        -0.3464060631        4.7719471378        4.2306922844
  C         3.1176084137        4.4082511894        9.9832122437
  C         1.7044244489        6.8147524465       16.1668081254
  C        -0.1314960627        4.9050009017       12.7690312657
  C         3.3394175013        4.4690645605        1.4614918568
  C         2.0045510338        6.9637911255        7.7176116338
  O         1.3518751082        3.6261645359        4.4647543401
  O         4.0748375233        3.6460304116       10.2121721876
  O         2.7258699378        6.0660077159       15.8837853831
  O         0.1143179339        6.9036868043        4.3923571628
  O         3.2914879446        6.8181641301        9.9750015074
  O         1.7892772058        9.2497716605       15.6236398598
  O         3.5314647076        6.8740434365        4.1087085831
  O         1.9346543384        3.9871343786        9.8350649045
  O         0.5399459717        6.3664949546       15.5606358891
  O         3.2449608862        2.9909557561       13.0088612478
  O         1.1353907157        5.6033581134        1.4742083150
  O        -0.2826914429        8.0555398414        7.0737201365
  O        -0.0661386870        8.3637095549       13.1820861421
  O         3.4177757121        3.2333555016        1.6474253388
  O         1.9768055379        5.6391683186        7.4000047983
  O         1.2266531719        5.3727636639       12.5992355058
  O         4.2147670290        5.3092980572        1.3911361972
  O         2.8739900532        7.7590143796        7.1916229563
 Ca         4.3894431484        2.5205114075        0.0054906444
 Ca         7.3215204346        2.6722977159        5.5591305136
 Ca         5.7336955776        5.0953812449       11.4804307268
 Ca         4.3749265203        2.5447636858        8.5240110853
 Ca         7.2787225771        2.4192176337       14.1107367853
 Ca         5.9713729184        5.0098640992        2.9677222737
  C         4.3247540128        2.4966208568        4.2644492447
  C         7.3056068837        2.5547880091        9.9035118899
  C         5.8638179013        5.0535110460       15.6878608741
  C         4.3788977651        2.5290113856       12.7963758646
  C         7.2803389968        2.5165387638        1.4050491842
  C         5.8209971111        5.0464950197        7.1260692051
  O         5.4685313495        1.8771630352        4.3754143131
  O         8.3946208796        1.8401238136        9.8843270302
  O         6.9907281885        4.3875619443       15.6094357084
  O         4.3709886497        3.7909730719        4.1635928226
  O         7.2921916850        3.8626679447        9.9839259482
  O         5.7915896432        6.3545458875       15.7012786832
  O         7.3980150616        4.2719262669        4.2484181037
  O         6.1337414671        1.9841070185        9.8183402837
  O         4.7854896644        4.3217800439       15.7745383817
  O         7.4719915663        0.5917384472       12.7714166825
  O         6.1246369230        3.1474345929        1.4592271334
  O         4.6966732959        5.6737734088        7.1027781098
  O         4.2468432871        6.1750940640       12.8206701855
  O         7.2612177567        1.2297360002        1.4305705678
  O         5.7871688743        3.7298865582        7.0708288110
  O         5.5081202428        3.1860133369       12.8000409703
  O         8.4041979349        3.1862787140        1.3183699750
  O         6.9629256712        5.6820577676        7.2102657515
     120
 i =       79, E =     -2170.2446683450
 Ca        -0.1131050972       -0.1279642045        0.0026415657
 Ca         2.8114515897        0.0050004670        5.7117780442
 Ca         1.3988881970        2.5277253808       11.5147563610
 Ca        -0.1657918551       -0.0343029425        8.5301391803
 Ca         2.8877411040       -0.0539363692       14.0762881987
 Ca         1.4077380145        2.4334509329        2.8180129206
  C         0.1397481903        0.0655253346        4.2608820221
  C         2.8042807692        0.0241580843        9.9760314687
  C         1.4239840666        2.4143532982       15.6186466184
  C         0.0165181865        0.0098086580       12.7998106715
  C         2.7867740979        0.0166394543        1.4417225750
  C         1.4099881204        2.4196594361        7.0867663447
  O         1.0986028151       -0.7021792365        4.2316325904
  O         3.9441867939       -0.5964973827       10.0096967094
  O         2.5376437280        1.7827227790       15.6062006680
  O        -0.0490553729        1.2770666204        4.2842234720
  O         2.8261781458        1.3041965218        9.9861344635
  O         1.4679129238        3.7123521360       15.5939558321
  O         3.2197734792        1.8560430750        4.2447080931
  O         1.7036984185       -0.6767242435        9.8792408264
  O         0.2649139939        1.8164603669       15.7128679185
  O         2.9916812454       -1.9940601856       12.8220704572
  O         1.6561180788        0.6662407353        1.3601450911
  O         0.2834753809        3.0328966124        7.0325533438
  O        -0.2286331955        3.5883273356       12.7689153290
  O         2.7392850006       -1.2632976315        1.5157565998
  O         1.3975020109        1.1132250956        7.1665196677
  O         1.0416657649        0.6002556064       12.7872656420
  O         3.8939181052        0.6637644617        1.3525333819
  O         2.5293920530        3.0519191282        7.1661989850
 Ca         3.9407953275       -2.0157064426        0.0274527510
 Ca         6.9372988283       -2.0067492318        5.4974366307
 Ca         5.5778291596        0.5425770128       11.2127217851
 Ca         3.7321509681       -2.0904112071        8.5859258059
 Ca         7.3437274287       -1.8056456868       13.9057561243
 Ca         5.4789354823        0.5075996111        2.7655758844
  C         3.9574666777       -2.6888324135        4.2987049273
  C         6.7488385150       -1.9306295122        9.4273096548
  C         5.3761250306        0.5026777888       15.6067198401
  C         4.1784609137       -2.5678527912       12.8362510649
  C         7.0141055744       -1.7338498601        0.7915385711
  C         5.5380204937        0.6593677128        7.0710363990
  O         6.0371588489       -3.3549782561        4.1346127773
  O         8.9072022112       -3.0785705112        9.9597664205
  O         7.5528165845       -0.5607737673       15.6310586671
  O         3.8068200294       -0.6405822606        4.0604616281
  O         6.6185734753       -0.6724286088        9.6935667009
  O         5.1916903730        1.7120973191       15.3663578985
  O         7.7213391486       -0.3748713373        4.4236858772
  O         5.7932061623       -2.7073910778       10.0403595221
  O         4.4278131411       -0.3105280812       15.7598306074
  O         7.2084962289       -4.2382166695       12.4061974889
  O         5.8451639966       -1.0941297028        1.1326678831
  O         4.5117008005        1.3419070449        6.8859166493
  O         4.2200095838        1.3175550947       12.5747876702
  O         6.8499994350       -4.2657260158        1.4531693903
  O         5.4017901280       -1.8273602733        7.0481755891
  O         5.2656708423       -1.6229295790       12.9823516893
  O         8.1420877216       -1.3884682491        1.3271016320
  O         6.7066674620        0.9941231554        7.1405137916
 Ca         0.0522431695        4.2803544581       -0.0570672063
 Ca         3.1834622828        4.5006783510        5.7594850376
 Ca         2.1058459552        7.2625304882       11.6864872311
 Ca         0.2214876692        4.4327227021        8.5172356755
 Ca         3.2629644969        4.5578135527       14.3762417711
 Ca         1.7337721458        7.0161069091        3.0307685422
  C        -0.3464992440        4.7724484400        4.2299349266
  C         3.1219664207        4.4045541054        9.9880155294
  C         1.7139863968        6.8012033160       16.1799776952
  C        -0.1336489606        4.9031432681       12.7683972234
  C         3.3401162653        4.4631763966        1.4646408611
  C         2.0136038054        6.9480195243        7.7344326858
  O         1.3545159472        3.6178981600        4.4710951737
  O         4.0770298975        3.6401935473       10.2215369868
  O         2.7316332261        6.0572590939       15.8825611416
  O         0.1108511311        6.9082182498        4.3919715227
  O         3.2921841217        6.8194900718        9.9691821002
  O         1.7876891567        9.2504604245       15.6258902465
  O         3.5369077729        6.8761132829        4.1101623903
  O         1.9401649344        3.9879836094        9.8316449997
  O         0.5474858374        6.3666888465       15.5674373490
  O         3.2451779301        2.9900423355       13.0160765539
  O         1.1320900238        5.6028932044        1.4693165551
  O        -0.2821869681        8.0557901164        7.0742693417
  O        -0.0668058817        8.3608211251       13.1874257703
  O         3.4213567476        3.2283520510        1.6554026832
  O         1.9803226937        5.6316927292        7.4003132191
  O         1.2261508592        5.3731790427       12.5989868598
  O         4.2121772531        5.3060965326        1.3909657310
  O         2.8726455392        7.7519018008        7.2012709232
 Ca         4.3914391116        2.5208544090        0.0054636111
 Ca         7.3251133411        2.6744883595        5.5577588514
 Ca         5.7342026075        5.0980617103       11.4842049550
 Ca         4.3762370628        2.5464838947        8.5240819654
 Ca         7.2813032577        2.4183384473       14.1069912513
 Ca         5.9747911466        5.0121468998        2.9687471428
  C         4.3259491292        2.4970458415        4.2642606975
  C         7.3085236113        2.5561984184        9.9019157222
  C         5.8667197158        5.0551103634       15.6894142071
  C         4.3783084980        2.5286674248       12.7964274864
  C         7.2822625686        2.5175470912        1.4044287570
  C         5.8227898328        5.0475751619        7.1267029604
  O         5.4691316982        1.8775886916        4.3785301068
  O         8.3985104631        1.8401335328        9.8818413649
  O         6.9944828597        4.3898346982       15.6090615976
  O         4.3718682006        3.7914207375        4.1606022136
  O         7.2961043191        3.8646544108        9.9841939364
  O         5.7932450721        6.3571225380       15.7032284824
  O         7.3958123721        4.2702879001        4.2480108402
  O         6.1359439548        1.9872111133        9.8154025871
  O         4.7891697668        4.3221392866       15.7775694835
  O         7.4707437688        0.5899706601       12.7712636465
  O         6.1266509383        3.1480336925        1.4595799701
  O         4.6992555164        5.6745750631        7.1024027514
  O         4.2446569581        6.1749238560       12.8206950006
  O         7.2631225139        1.2313886673        1.4311318024
  O         5.7887242153        3.7313296856        7.0704080487
  O         5.5082466376        3.1860720238       12.8001724717
  O         8.4060978421        3.1870318930        1.3154764299
  O         6.9647848620        5.6830623373        7.2130794323
     120
 i =       80, E =     -2170.2995111287
 Ca        -0.1163342149       -0.1318951023        0.0024385356
 Ca         2.8105818917        0.0044653197        5.7122461281
 Ca         1.3984284291        2.5290314123       11.5177560593
 Ca        -0.1708313499       -0.0350188452        8.5303701980
 Ca         2.8885613329       -0.0550248928       14.0733484498
 Ca         1.4067041593        2.4331600015        2.8173970811
  C         0.1423319588        0.0665654596        4.2607590914
  C         2.8024836643        0.0248309810        9.9764407315
  C         1.4237888276        2.4122347263       15.6183520175
  C         0.0148916346        0.0088769415       12.8001580215
  C         2.7831766232        0.0167523250        1.4418939495
  C         1.4084769084        2.4168850113        7.0867501426
  O         1.0975162023       -0.7038439045        4.2314999210
  O         3.9419824018       -0.5959053855       10.0115521709
  O         2.5366631614        1.7793959039       15.6058524518
  O        -0.0503367805        1.2762214032        4.2851724078
  O         2.8239262130        1.3049145024        9.9869472319
  O         1.4688716742        3.7098242070       15.5930052892
  O         3.2216636467        1.8568240164        4.2437630654
  O         1.7024082846       -0.6773945600        9.8767832084
  O         0.2635967268        1.8158137653       15.7152979371
  O         2.9873439898       -1.9990740639       12.8230224220
  O         1.6524259586        0.6665663832        1.3588120756
  O         0.2814602455        3.0300190484        7.0304074546
  O        -0.2352368906        3.5870783368       12.7676512424
  O         2.7358467587       -1.2633485505        1.5189728288
  O         1.3961219466        1.1105827292        7.1677497801
  O         1.0396527614        0.5990596403       12.7869496011
  O         3.8903097937        0.6632395339        1.3501103605
  O         2.5278749182        3.0487058666        7.1687309595
 Ca         3.9387363591       -2.0125835241        0.0259806027
 Ca         6.9344958882       -1.9998174612        5.4996258228
 Ca         5.5774519987        0.5455280456       11.2146437791
 Ca         3.7221599969       -2.0903742879        8.5861226839
 Ca         7.3476392464       -1.7973499456       13.9076401781
 Ca         5.4765055749        0.5102977341        2.7657787577
  C         3.9578664926       -2.6888179593        4.2994899053
  C         6.7425206340       -1.9147377104        9.4134564640
  C         5.3752507407        0.5081966857       15.6019241570
  C         4.1759822377       -2.5693099601       12.8371563702
  C         7.0051508371       -1.7187399963        0.7764301596
  C         5.5331061809        0.6626547128        7.0676001374
  O         6.0393860142       -3.3598084217        4.1348985715
  O         8.9067293359       -3.0805628308        9.9569540178
  O         7.5546478138       -0.5600737510       15.6375232742
  O         3.8020693780       -0.6345472853        4.0541286891
  O         6.6138078449       -0.6616435350        9.6946552634
  O         5.1872636182        1.7162657026       15.3571168406
  O         7.7256598489       -0.3715779749        4.4222802443
  O         5.7972286921       -2.7003816127       10.0337090378
  O         4.4305733059       -0.3066267787       15.7635531884
  O         7.2058138083       -4.2376205427       12.4009414572
  O         5.8416617699       -1.0856378724        1.1322780902
  O         4.5086297277        1.3475659194        6.8778156805
  O         4.2190581074        1.3181417047       12.5672121907
  O         6.8505144891       -4.2659211189        1.4525495102
  O         5.3994602211       -1.8298278942        7.0536666416
  O         5.2656987637       -1.6233902329       12.9820988717
  O         8.1341772408       -1.3857230152        1.3173725805
  O         6.7021932790        0.9933018420        7.1405306225
 Ca         0.0473390452        4.2717679181       -0.0575234279
 Ca         3.1846066476        4.4975208893        5.7592012261
 Ca         2.1150102076        7.2617798048       11.6847348650
 Ca         0.2229300956        4.4297085266        8.5190937647
 Ca         3.2654838172        4.5559292476       14.3741672728
 Ca         1.7382561194        7.0106304401        3.0285001737
  C        -0.3461451133        4.7729258598        4.2292482371
  C         3.1263675525        4.4009243710        9.9927933556
  C         1.7228888956        6.7880777875       16.1924241350
  C        -0.1360647372        4.9016335905       12.7678349418
  C         3.3405948841        4.4574129951        1.4679455383
  C         2.0225871675        6.9320545355        7.7507723601
  O         1.3576595424        3.6101332963        4.4780417794
  O         4.0786956419        3.6342324252       10.2310774901
  O         2.7372776947        6.0491238430       15.8816714932
  O         0.1078394856        6.9126092366        4.3913779398
  O         3.2932118215        6.8206309390        9.9629800308
  O         1.7860403051        9.2512542211       15.6282501349
  O         3.5419201664        6.8780076055        4.1116955409
  O         1.9455769482        3.9887350327        9.8279818651
  O         0.5554308487        6.3673875217       15.5752318091
  O         3.2452414594        2.9888822030       13.0237186905
  O         1.1286994619        5.6021836556        1.4642151447
  O        -0.2816375811        8.0563902736        7.0748844735
  O        -0.0676288903        8.3581812347       13.1926411410
  O         3.4248894663        3.2234763040        1.6632643210
  O         1.9829814835        5.6223038396        7.4015763624
  O         1.2257680215        5.3735880483       12.5988521399
  O         4.2095520377        5.3030834943        1.3908363460
  O         2.8710377534        7.7442206546        7.2112870886
 Ca         4.3934138929        2.5211854599        0.0054899902
 Ca         7.3287748913        2.6765494275        5.5564758233
 Ca         5.7347934952        5.1008075076       11.4880937108
 Ca         4.3775431719        2.5481732100        8.5240811958
 Ca         7.2839716483        2.4174965034       14.1032024971
 Ca         5.9781176355        5.0145774104        2.9696051678
  C         4.3266291172        2.4973495051        4.2641823113
  C         7.3116093059        2.5576454489        9.9002039039
  C         5.8697306795        5.0567002005       15.6910633154
  C         4.3775894671        2.5282754099       12.7964841962
  C         7.2842241105        2.5185815854        1.4038163169
  C         5.8246073556        5.0486506032        7.1273181260
  O         5.4698493308        1.8778575278        4.3816995082
  O         8.4025065593        1.8410962106        9.8787561696
  O         6.9983700891        4.3923082654       15.6086919355
  O         4.3727575522        3.7919177733        4.1577223874
  O         7.3002548486        3.8666636976        9.9844376634
  O         5.7951188834        6.3594666853       15.7054428553
  O         7.3937235792        4.2686719395        4.2476421475
  O         6.1381092492        1.9903705290        9.8124106862
  O         4.7928492622        4.3223993909       15.7806548514
  O         7.4695178767        0.5881281267       12.7710881232
  O         6.1286795225        3.1487054849        1.4599232822
  O         4.7020182508        5.6756170356        7.1019919458
  O         4.2424332588        6.1748075930       12.8206830808
  O         7.2652546268        1.2330928835        1.4317701674
  O         5.7903447848        3.7327438794        7.0700110863
  O         5.5082327085        3.1862155055       12.8002839394
  O         8.4081105108        3.1876669790        1.3126576255
  O         6.9666593261        5.6841767434        7.2157841266
     120
 i =       81, E =     -2170.3523267292
 Ca        -0.1196688380       -0.1359384446        0.0022071593
 Ca         2.8098149162        0.0038425083        5.7126612118
 Ca         1.3980019711        2.5303167295       11.5206656213
 Ca        -0.1760198734       -0.0357628588        8.5306162861
 Ca         2.8893546770       -0.0560709843       14.0704188527
 Ca         1.4056027660        2.4330267565        2.8169556889
  C         0.1448081178        0.0674063055        4.2606566070
  C         2.8005941519        0.0255697311        9.9768338758
  C         1.4236012266        2.4099844962       15.6181110317
  C         0.0130268372        0.0078117563       12.8005795177
  C         2.7794623754        0.0167909829        1.4420479151
  C         1.4068576488        2.4140724230        7.0867534956
  O         1.0965902152       -0.7054346254        4.2313196155
  O         3.9395908515       -0.5951619873       10.0136297847
  O         2.5355636846        1.7758795929       15.6055204539
  O        -0.0516152235        1.2752916023        4.2861277058
  O         2.8215513686        1.3056746142        9.9878584292
  O         1.4698615040        3.7071279379       15.5920427630
  O         3.2231867604        1.8574287040        4.2430750334
  O         1.7010842554       -0.6780134855        9.8741605093
  O         0.2622717814        1.8151724516       15.7178553771
  O         2.9831192019       -2.0042192361       12.8235929026
  O         1.6486749358        0.6670684779        1.3574630997
  O         0.2796364728        3.0271872109        7.0281425088
  O        -0.2420019571        3.5859689773       12.7669631396
  O         2.7321433789       -1.2635140706        1.5219547487
  O         1.3948119974        1.1078852679        7.1689273212
  O         1.0377015252        0.5978903165       12.7865327808
  O         3.8867953565        0.6623729836        1.3474773466
  O         2.5260810635        3.0454993387        7.1713999992
 Ca         3.9366235066       -2.0094189252        0.0245224389
 Ca         6.9315072301       -1.9928322178        5.5022255822
 Ca         5.5773578798        0.5483846720       11.2164644610
 Ca         3.7119808791       -2.0903714166        8.5862767232
 Ca         7.3515430762       -1.7888238936       13.9097273601
 Ca         5.4741010573        0.5129010609        2.7660705372
  C         3.9585333710       -2.6887088997        4.3002468972
  C         6.7362314301       -1.8999168897        9.4006223528
  C         5.3743940037        0.5136397071       15.5971151068
  C         4.1733292917       -2.5705489673       12.8379710632
  C         6.9959821748       -1.7035473117        0.7618600877
  C         5.5285782859        0.6656290997        7.0642346832
  O         6.0417328072       -3.3644329864        4.1353467809
  O         8.9065605358       -3.0824894342        9.9541542342
  O         7.5567871089       -0.5590398761       15.6441202550
  O         3.7981270053       -0.6280242083        4.0472995198
  O         6.6095414650       -0.6516181532        9.6954553505
  O         5.1825477471        1.7206592609       15.3466972695
  O         7.7297762246       -0.3684409657        4.4207432039
  O         5.8010035073       -2.6932889397       10.0265342201
  O         4.4331362525       -0.3027893730       15.7673921171
  O         7.2032477587       -4.2371836836       12.3958525754
  O         5.8390643931       -1.0770251833        1.1313919071
  O         4.5057655663        1.3533043849        6.8695760328
  O         4.2178650546        1.3188329578       12.5593190445
  O         6.8511032689       -4.2661293591        1.4518761302
  O         5.3964194674       -1.8323949335        7.0592989513
  O         5.2656102438       -1.6238149000       12.9818732727
  O         8.1262027949       -1.3831006693        1.3084116220
  O         6.6977828790        0.9924892172        7.1404151099
 Ca         0.0422794007        4.2630300060       -0.0579376126
 Ca         3.1856300239        4.4944080400        5.7589809214
 Ca         2.1243402191        7.2609935210       11.6827391079
 Ca         0.2243647594        4.4266984335        8.5210864221
 Ca         3.2680814142        4.5543475484       14.3721184227
 Ca         1.7427939532        7.0049303447        3.0260943971
  C        -0.3456172275        4.7735433253        4.2285574015
  C         3.1305509892        4.3975239274        9.9972906644
  C         1.7314740042        6.7750678319       16.2040672262
  C        -0.1383860028        4.8998747313       12.7671210974
  C         3.3409498850        4.4517388936        1.4713999106
  C         2.0313657677        6.9166389936        7.7662844100
  O         1.3614673875        3.6029194516        4.4854351855
  O         4.0802890543        3.6279521126       10.2416491250
  O         2.7432648077        6.0416711154       15.8813621409
  O         0.1050176595        6.9170155184        4.3905673504
  O         3.2949762183        6.8216600263        9.9564722388
  O         1.7842460042        9.2522173031       15.6307118909
  O         3.5467678664        6.8797893839        4.1133392163
  O         1.9506629645        3.9890870109        9.8242660512
  O         0.5638938020        6.3675218028       15.5838334584
  O         3.2451340757        2.9874769126       13.0316919988
  O         1.1251484621        5.6012150012        1.4590906894
  O        -0.2813186470        8.0569814783        7.0754180256
  O        -0.0685251381        8.3558062074       13.1977740346
  O         3.4282828228        3.2185274413        1.6708895520
  O         1.9878724861        5.6114545225        7.4028447807
  O         1.2254007821        5.3738164015       12.5989474470
  O         4.2067464318        5.3001269819        1.3907227600
  O         2.8694863479        7.7360500748        7.2207263800
 Ca         4.3954179447        2.5214854211        0.0055583016
 Ca         7.3325286650        2.6784801990        5.5553342841
 Ca         5.7353924863        5.1036297992       11.4920032743
 Ca         4.3788332087        2.5498850805        8.5240138315
 Ca         7.2867100629        2.4166452718       14.0993149213
 Ca         5.9814266853        5.0171727405        2.9703904354
  C         4.3277069449        2.4977210171        4.2641179546
  C         7.3147638278        2.5592416470        9.8982978920
  C         5.8728019217        5.0582574874       15.6928853336
  C         4.3767620932        2.5278375731       12.7965390554
  C         7.2862187044        2.5196279942        1.4032271290
  C         5.8264926940        5.0497537275        7.1279248654
  O         5.4705875949        1.8781521667        4.3849084953
  O         8.4062306516        1.8429105263        9.8753667411
  O         7.0025123026        4.3950038663       15.6083266316
  O         4.3736782018        3.7924515729        4.1549047082
  O         7.3046865829        3.8687622274        9.9846956709
  O         5.7972376703        6.3615449732       15.7079474696
  O         7.3915998109        4.2670634332        4.2472521111
  O         6.1403034546        1.9936392255        9.8093339466
  O         4.7966869395        4.3225642316       15.7838825466
  O         7.4682764050        0.5861766690       12.7708737945
  O         6.1307593161        3.1494332905        1.4602443479
  O         4.7049744070        5.6769926561        7.1015284428
  O         4.2400996264        6.1747628056       12.8207328430
  O         7.2677161860        1.2348412102        1.4324602087
  O         5.7920273687        3.7341632678        7.0696146146
  O         5.5081071579        3.1863665168       12.8004067975
  O         8.4102678657        3.1882154892        1.3098744195
  O         6.9685493228        5.6853826501        7.2183958920
     120
 i =       82, E =     -2170.4029038338
 Ca        -0.1231162423       -0.1400969492        0.0019295047
 Ca         2.8091771461        0.0031260058        5.7129748522
 Ca         1.3975460885        2.5315815757       11.5235411424
 Ca        -0.1813081058       -0.0365042427        8.5308968501
 Ca         2.8901213041       -0.0571190886       14.0675047034
 Ca         1.4044888629        2.4330861520        2.8166785638
  C         0.1473524169        0.0682598915        4.2605596631
  C         2.7986278378        0.0263676410        9.9772405885
  C         1.4234186731        2.4076045929       15.6179223044
  C         0.0110240629        0.0066712666       12.8011018179
  C         2.7756655504        0.0167983846        1.4421527637
  C         1.4051839105        2.4112095278        7.0868218535
  O         1.0956833458       -0.7069817037        4.2310387336
  O         3.9370213137       -0.5942063026       10.0159365650
  O         2.5343516731        1.7721762125       15.6052296145
  O        -0.0528838705        1.2742501812        4.2871135303
  O         2.8190744184        1.3064595422        9.9887264072
  O         1.4708802320        3.7043333841       15.5911085087
  O         3.2245460429        1.8579574534        4.2425171305
  O         1.6997145039       -0.6785686589        9.8713765245
  O         0.2609314062        1.8145436210       15.7205432707
  O         2.9790251029       -2.0090541895       12.8239908123
  O         1.6448864292        0.6677682119        1.3561214181
  O         0.2779415404        3.0244095705        7.0257919132
  O        -0.2484197533        3.5847574669       12.7666160965
  O         2.7281452807       -1.2637599449        1.5246175000
  O         1.3935978005        1.1050662880        7.1700378832
  O         1.0357190858        0.5966981418       12.7860702817
  O         3.8833683597        0.6614213134        1.3446662985
  O         2.5241262205        3.0422966603        7.1741675931
 Ca         3.9344834528       -2.0062831473        0.0230613937
 Ca         6.9283807759       -1.9857465120        5.5052202358
 Ca         5.5775629411        0.5511469014       11.2182313101
 Ca         3.7015514988       -2.0904739751        8.5864671817
 Ca         7.3553027105       -1.7800830039       13.9120107896
 Ca         5.4717348796        0.5153725460        2.7664399022
  C         3.9593142462       -2.6885013800        4.3009582110
  C         6.7296123129       -1.8852392270        9.3884806820
  C         5.3734834368        0.5191026086       15.5922842177
  C         4.1708158324       -2.5720667488       12.8387445659
  C         6.9871980490       -1.6887477203        0.7482365827
  C         5.5238427141        0.6684631543        7.0606005138
  O         6.0443418297       -3.3689058145        4.1360578724
  O         8.9063930623       -3.0847067250        9.9511195099
  O         7.5588293874       -0.5577518255       15.6505147489
  O         3.7945476451       -0.6211566464        4.0398942249
  O         6.6060571324       -0.6416003848        9.6960294552
  O         5.1787041227        1.7255353501       15.3351563069
  O         7.7338095591       -0.3654952405        4.4190997673
  O         5.8044475938       -2.6858331943       10.0184359843
  O         4.4355770392       -0.2990192015       15.7713284640
  O         7.2009003686       -4.2371030394       12.3908825491
  O         5.8367887810       -1.0684450796        1.1300583799
  O         4.5028820967        1.3588715464        6.8616008053
  O         4.2163656490        1.3196277330       12.5513924643
  O         6.8516649490       -4.2663325211        1.4511537108
  O         5.3934622248       -1.8350434305        7.0651259166
  O         5.2654649608       -1.6241498569       12.9814838951
  O         8.1181506650       -1.3802211832        1.2998430545
  O         6.6935635972        0.9915030253        7.1403359099
 Ca         0.0371129927        4.2541775578       -0.0583635990
 Ca         3.1865533186        4.4912681020        5.7587425978
 Ca         2.1337391588        7.2599669545       11.6805099808
 Ca         0.2257421005        4.4236291528        8.5230747153
 Ca         3.2707971551        4.5531129555       14.3701263102
 Ca         1.7474383195        6.9990152734        3.0234174138
  C        -0.3448871946        4.7742203700        4.2279125089
  C         3.1348372482        4.3939313125       10.0020361635
  C         1.7395453815        6.7620522463       16.2153399562
  C        -0.1409070664        4.8983934663       12.7664176276
  C         3.3410898959        4.4462078399        1.4749643504
  C         2.0398297201        6.9006922156        7.7808494021
  O         1.3652418192        3.5958803289        4.4932185074
  O         4.0824953117        3.6222042206       10.2533488912
  O         2.7497011159        6.0345872601       15.8814613267
  O         0.1022932062        6.9215944233        4.3894759996
  O         3.2971250854        6.8227541739        9.9493740871
  O         1.7822945284        9.2533286253       15.6333083445
  O         3.5514928258        6.8817002382        4.1151275284
  O         1.9555073732        3.9893723208        9.8203366457
  O         0.5722639132        6.3665582687       15.5927159786
  O         3.2448424815        2.9857295983       13.0396374224
  O         1.1213119176        5.5999021824        1.4539782860
  O        -0.2808905576        8.0577160264        7.0760519936
  O        -0.0696315741        8.3538907274       13.2028541331
  O         3.4314645529        3.2135020944        1.6781212911
  O         1.9946706964        5.6025150966        7.4034722615
  O         1.2250459430        5.3739065269       12.5991996562
  O         4.2038436511        5.2972306530        1.3906735846
  O         2.8680127745        7.7274861643        7.2296759918
 Ca         4.3974844892        2.5217002442        0.0055627667
 Ca         7.3363863627        2.6802946188        5.5543453558
 Ca         5.7360878029        5.1065135076       11.4959901936
 Ca         4.3800931348        2.5516517562        8.5239695278
 Ca         7.2895460122        2.4158130451       14.0953312157
 Ca         5.9846617764        5.0199378365        2.9710368223
  C         4.3284224663        2.4980239231        4.2640194882
  C         7.3178208301        2.5610966109        9.8961676440
  C         5.8759148294        5.0596975388       15.6949407279
  C         4.3758267053        2.5273648294       12.7966016617
  C         7.2882486514        2.5206737403        1.4026597778
  C         5.8284748353        5.0509186212        7.1285205692
  O         5.4714098048        1.8784333478        4.3881869331
  O         8.4095431782        1.8450731580        9.8719746868
  O         7.0068743677        4.3979052883       15.6080549945
  O         4.3745811403        3.7929799167        4.1521134462
  O         7.3093443152        3.8709239949        9.9849259700
  O         5.7995211928        6.3633584252       15.7106849285
  O         7.3896308213        4.2655168626        4.2469042651
  O         6.1425504776        1.9970315367        9.8061706488
  O         4.8007572255        4.3226964442       15.7872215897
  O         7.4670589769        0.5841573833       12.7706629668
  O         6.1328826030        3.1502311038        1.4605295379
  O         4.7080596793        5.6787361225        7.1010325324
  O         4.2376984601        6.1747728691       12.8207709438
  O         7.2705024510        1.2365722824        1.4331909216
  O         5.7937654928        3.7355614014        7.0692435159
  O         5.5078709925        3.1864019995       12.8005548010
  O         8.4124903928        3.1887288428        1.3071858767
  O         6.9703869599        5.6865946905        7.2208403637
     120
 i =       83, E =     -2170.4511619581
 Ca        -0.1267048911       -0.1444054599        0.0016507124
 Ca         2.8086836638        0.0022854579        5.7131544541
 Ca         1.3971013441        2.5328034391       11.5263669140
 Ca        -0.1868177695       -0.0373097059        8.5311344292
 Ca         2.8908465323       -0.0581178215       14.0645929875
 Ca         1.4033005113        2.4333354860        2.8166193020
  C         0.1498869377        0.0690097281        4.2604742463
  C         2.7965244963        0.0272599699        9.9776427464
  C         1.4232158831        2.4051248389       15.6177754231
  C         0.0088166674        0.0054192157       12.8017464172
  C         2.7717389857        0.0167818917        1.4421977706
  C         1.4034673923        2.4082016729        7.0869271799
  O         1.0948341646       -0.7084692363        4.2306530940
  O         3.9343438714       -0.5930728422       10.0186059303
  O         2.5330228843        1.7682393129       15.6049498629
  O        -0.0541476432        1.2731594532        4.2880943497
  O         2.8164193730        1.3072865231        9.9895621587
  O         1.4718968223        3.7014135536       15.5901143222
  O         3.2256754138        1.8583824521        4.2420172968
  O         1.6982984715       -0.6790747903        9.8684370887
  O         0.2595595318        1.8138943612       15.7233427345
  O         2.9752825855       -2.0137510951       12.8243804920
  O         1.6409693504        0.6687319646        1.3547367827
  O         0.2763510081        3.0216405254        7.0233204514
  O        -0.2545451345        3.5838168140       12.7664083782
  O         2.7237887205       -1.2640530506        1.5270358939
  O         1.3925300351        1.1021441775        7.1710745682
  O         1.0335314010        0.5953922318       12.7855109456
  O         3.8799501576        0.6604430326        1.3416622666
  O         2.5220056748        3.0390972111        7.1770519394
 Ca         3.9323027158       -2.0031263624        0.0216170158
 Ca         6.9251026657       -1.9784912556        5.5084152455
 Ca         5.5780886153        0.5538628502       11.2198787861
 Ca         3.6907844886       -2.0906039351        8.5866518680
 Ca         7.3590464185       -1.7710511388       13.9145058999
 Ca         5.4694642866        0.5177723173        2.7668260961
  C         3.9603496795       -2.6883211482        4.3016518276
  C         6.7225541241       -1.8713697473        9.3769359073
  C         5.3724877270        0.5248410258       15.5871250696
  C         4.1681217594       -2.5733217811       12.8393606828
  C         6.9786141620       -1.6739816761        0.7352445052
  C         5.5193754727        0.6711229340        7.0570380509
  O         6.0470894555       -3.3737364205        4.1369616919
  O         8.9064764937       -3.0869352839        9.9480212935
  O         7.5607300954       -0.5563188515       15.6573115119
  O         3.7906947418       -0.6138018527        4.0317957794
  O         6.6031403527       -0.6315453882        9.6967900421
  O         5.1757026531        1.7305415032       15.3235479486
  O         7.7379854664       -0.3626407264        4.4172154495
  O         5.8067794015       -2.6781677729       10.0095310975
  O         4.4381119444       -0.2952694997       15.7754109056
  O         7.1988244667       -4.2373015101       12.3859465658
  O         5.8344315884       -1.0600504780        1.1282959736
  O         4.4998351343        1.3643926004        6.8539506725
  O         4.2146045755        1.3204225992       12.5434999731
  O         6.8522478674       -4.2665905562        1.4504152080
  O         5.3900154595       -1.8380481775        7.0706599393
  O         5.2652076030       -1.6244313027       12.9811755461
  O         8.1101773669       -1.3773012973        1.2910073746
  O         6.6892542634        0.9904371748        7.1401467399
 Ca         0.0316688415        4.2450312975       -0.0587785075
 Ca         3.1874421159        4.4881586681        5.7585460164
 Ca         2.1434318904        7.2589059693       11.6780842749
 Ca         0.2271138843        4.4205310173        8.5250596700
 Ca         3.2736400160        4.5521778547       14.3681812890
 Ca         1.7521902469        6.9928459594        3.0206315935
  C        -0.3440812141        4.7750693912        4.2272469629
  C         3.1391381051        4.3902748971       10.0067239750
  C         1.7472883412        6.7490045547       16.2259345445
  C        -0.1433134036        4.8965946155       12.7655168664
  C         3.3410481540        4.4406486265        1.4786708740
  C         2.0483903728        6.8855628868        7.7943961362
  O         1.3691392346        3.5885555544        4.5014392272
  O         4.0852111083        3.6171629484       10.2653583283
  O         2.7570417882        6.0277393057       15.8820459052
  O         0.0991780127        6.9265237385        4.3881770115
  O         3.2997892464        6.8240500298        9.9427924039
  O         1.7801903926        9.2545708340       15.6360877312
  O         3.5562509675        6.8838777318        4.1171167960
  O         1.9603134647        3.9894645425        9.8164227730
  O         0.5805271220        6.3650931425       15.6013559047
  O         3.2444421890        2.9837090197       13.0475233520
  O         1.1173024993        5.5984161433        1.4489871205
  O        -0.2806874966        8.0583313482        7.0766023843
  O        -0.0708274492        8.3524325535       13.2080292692
  O         3.4345972007        3.2084247525        1.6851396156
  O         2.0016825561        5.5954102359        7.4046018711
  O         1.2247034183        5.3738730055       12.5997455384
  O         4.2006924041        5.2943078143        1.3906560259
  O         2.8669902742        7.7185866161        7.2385337008
 Ca         4.3996790088        2.5217964101        0.0054683578
 Ca         7.3404082620        2.6820168097        5.5534811518
 Ca         5.7368171822        5.1094838306       11.5000222370
 Ca         4.3813159708        2.5535600098        8.5239840397
 Ca         7.2924756873        2.4149916893       14.0912477271
 Ca         5.9879299660        5.0229076067        2.9716139858
  C         4.3297490474        2.4984858321        4.2639161435
  C         7.3207122130        2.5630622067        9.8937487510
  C         5.8790581007        5.0609500402       15.6972744285
  C         4.3747663027        2.5268750124       12.7966675540
  C         7.2903854105        2.5217348790        1.4021082938
  C         5.8304324738        5.0521610635        7.1290908120
  O         5.4722040391        1.8788286166        4.3915667560
  O         8.4125903537        1.8473718811        9.8686107568
  O         7.0114511713        4.4010405149       15.6078320819
  O         4.3754834265        3.7934989936        4.1493025264
  O         7.3142882179        3.8732829318        9.9851408874
  O         5.8019014372        6.3650038617       15.7136061350
  O         7.3877164274        4.2640205833        4.2465762758
  O         6.1449883860        2.0006512250        9.8028306697
  O         4.8051909603        4.3228849670       15.7907752677
  O         7.4658644301        0.5819846257       12.7704022729
  O         6.1350701664        3.1510755530        1.4607840982
  O         4.7113157561        5.6808418926        7.1005193587
  O         4.2351895254        6.1749071911       12.8208480261
  O         7.2736556982        1.2382377007        1.4339255497
  O         5.7955733555        3.7369955183        7.0688932821
  O         5.5075865050        3.1863190027       12.8007362277
  O         8.4147509116        3.1892501213        1.3045993598
  O         6.9722757428        5.6878194289        7.2231334077
     120
 i =       84, E =     -2170.4971026126
 Ca        -0.1303826562       -0.1488363370        0.0013429980
 Ca         2.8083203379        0.0013173865        5.7131092714
 Ca         1.3966158003        2.5339709272       11.5292473458
 Ca        -0.1924192524       -0.0380815162        8.5313842080
 Ca         2.8915149558       -0.0591649862       14.0617788542
 Ca         1.4021120771        2.4337841318        2.8166421246
  C         0.1524767069        0.0698596099        4.2603674424
  C         2.7943384369        0.0282027463        9.9780719109
  C         1.4229907113        2.4025561299       15.6176694790
  C         0.0060185465        0.0038282437       12.8025004355
  C         2.7677186305        0.0168052993        1.4421702283
  C         1.4017319008        2.4050500362        7.0870525411
  O         1.0939457519       -0.7099924398        4.2301964574
  O         3.9317830527       -0.5918762789       10.0216292634
  O         2.5315960156        1.7641043152       15.6046904041
  O        -0.0554089450        1.2719943779        4.2890934293
  O         2.8136487033        1.3081815526        9.9903503852
  O         1.4729854880        3.6984775527       15.5891484432
  O         3.2269197650        1.8588840637        4.2415686281
  O         1.6968326553       -0.6795277832        9.8653654721
  O         0.2581738486        1.8132494834       15.7262258450
  O         2.9715746447       -2.0179001661       12.8247665211
  O         1.6369205768        0.6698947390        1.3533244652
  O         0.2747157376        3.0188987766        7.0207924368
  O        -0.2601293025        3.5826218839       12.7660402110
  O         2.7192553169       -1.2643678390        1.5292092942
  O         1.3916574259        1.0990657841        7.1720469591
  O         1.0313625519        0.5941234021       12.7848831782
  O         3.8764774123        0.6595062999        1.3385573452
  O         2.5198544431        3.0358495461        7.1800126252
 Ca         3.9301364932       -2.0000311308        0.0201304964
 Ca         6.9217141383       -1.9709451551        5.5116099468
 Ca         5.5788714088        0.5565786986       11.2216630925
 Ca         3.6797252751       -2.0908596009        8.5869289227
 Ca         7.3626038800       -1.7617543559       13.9172983686
 Ca         5.4672119895        0.5200458409        2.7672068919
  C         3.9614442882       -2.6880146929        4.3023138897
  C         6.7151017307       -1.8570589733        9.3661586968
  C         5.3714496848        0.5304029995       15.5819911242
  C         4.1658093350       -2.5751349900       12.8401687991
  C         6.9706256698       -1.6595312255        0.7231821518
  C         5.5142125142        0.6737473730        7.0530268050
  O         6.0500277214       -3.3787819916        4.1382024398
  O         8.9062523904       -3.0894422329        9.9445595959
  O         7.5630856206       -0.5548343738       15.6646828679
  O         3.7862350258       -0.6070125879        4.0237389907
  O         6.6007700525       -0.6210834156        9.6967683049
  O         5.1730280310        1.7354813782       15.3123606898
  O         7.7423371710       -0.3600425661        4.4151433540
  O         5.8095928759       -2.6700198908        9.9997744024
  O         4.4407926855       -0.2914959552       15.7795484346
  O         7.1970401522       -4.2380252714       12.3808899440
  O         5.8317376817       -1.0524740766        1.1260427475
  O         4.4968080883        1.3695987575        6.8467870761
  O         4.2125790638        1.3212459161       12.5357911430
  O         6.8527475421       -4.2668662252        1.4496561733
  O         5.3870126644       -1.8408348016        7.0762138965
  O         5.2649216938       -1.6245409421       12.9804599504
  O         8.1025909254       -1.3748967929        1.2817433306
  O         6.6851045035        0.9889942366        7.1400777841
 Ca         0.0260294488        4.2357722118       -0.0592542671
 Ca         3.1882045002        4.4850233658        5.7581657203
 Ca         2.1532299665        7.2574302641       11.6755291509
 Ca         0.2283615334        4.4172792196        8.5268990883
 Ca         3.2766363681        4.5515334792       14.3662957691
 Ca         1.7570636377        6.9864338619        3.0175363986
  C        -0.3429457920        4.7759970762        4.2266834384
  C         3.1436554720        4.3863637588       10.0120481497
  C         1.7546350140        6.7361165725       16.2358234753
  C        -0.1460307772        4.8954391299       12.7649297634
  C         3.3406892077        4.4351580675        1.4823894884
  C         2.0572942979        6.8700434230        7.8072018498
  O         1.3724536657        3.5809573484        4.5097220850
  O         4.0880426174        3.6124955333       10.2768682688
  O         2.7641257826        6.0208149001       15.8827592692
  O         0.0957247746        6.9317614639        4.3866246764
  O         3.3021084132        6.8249279226        9.9358827899
  O         1.7781448043        9.2558283574       15.6390066213
  O         3.5607484286        6.8864871983        4.1192307962
  O         1.9651492922        3.9900073506        9.8121388160
  O         0.5887155858        6.3633626416       15.6097264777
  O         3.2438879088        2.9814289944       13.0551294301
  O         1.1129505656        5.5965769982        1.4440310039
  O        -0.2801483136        8.0591253592        7.0773610822
  O        -0.0723510157        8.3514060662       13.2135983976
  O         3.4374201385        3.2033075069        1.6919918313
  O         2.0080457273        5.5887969870        7.4059967489
  O         1.2244040464        5.3738459218       12.6002308674
  O         4.1974853523        5.2914873693        1.3908040336
  O         2.8653596691        7.7101701315        7.2481802817
 Ca         4.4019473724        2.5217671935        0.0052737725
 Ca         7.3446130101        2.6836346435        5.5527003056
 Ca         5.7376946865        5.1125389536       11.5042479084
 Ca         4.3824927007        2.5555713765        8.5241000515
 Ca         7.2955439972        2.4142121988       14.0871258370
 Ca         5.9911298306        5.0260811573        2.9719844348
  C         4.3309461922        2.4989547205        4.2637065984
  C         7.3233672364        2.5651345425        9.8911897250
  C         5.8821265586        5.0620381528       15.6997485339
  C         4.3736518682        2.5262982845       12.7967416780
  C         7.2926109133        2.5227620620        1.4015687679
  C         5.8324742205        5.0534756217        7.1296282211
  O         5.4731185683        1.8792190212        4.3950882938
  O         8.4153461924        1.8497712489        9.8652323501
  O         7.0161069761        4.4043431352       15.6076865598
  O         4.3763730456        3.7940262432        4.1465437565
  O         7.3194181012        3.8757036484        9.9852922705
  O         5.8043085519        6.3664641973       15.7166212640
  O         7.3860636412        4.2626166594        4.2463200355
  O         6.1476615870        2.0043963310        9.7993197107
  O         4.8098769853        4.3232907074       15.7944105367
  O         7.4647284159        0.5797119027       12.7701023186
  O         6.1373057085        3.1519784891        1.4610187639
  O         4.7144992738        5.6832630460        7.1000438154
  O         4.2326323262        6.1751040157       12.8208392708
  O         7.2770739121        1.2397793571        1.4346580218
  O         5.7974213753        3.7384423133        7.0685996049
  O         5.5072208141        3.1861334957       12.8009319390
  O         8.4169284778        3.1897695548        1.3022703323
  O         6.9740957735        5.6889815387        7.2251435610
     120
 i =       85, E =     -2170.5408141018
 Ca        -0.1341844755       -0.1534605832        0.0010083751
 Ca         2.8080981967        0.0002467815        5.7130259306
 Ca         1.3961246436        2.5350271688       11.5320348301
 Ca        -0.1983236973       -0.0389200882        8.5316042672
 Ca         2.8920512004       -0.0601238304       14.0589136193
 Ca         1.4008359596        2.4343771496        2.8168789907
  C         0.1550557961        0.0705109272        4.2602742451
  C         2.7920754774        0.0292198164        9.9785267336
  C         1.4227474571        2.3998667805       15.6175991049
  C         0.0027158303        0.0019423545       12.8031239403
  C         2.7634508842        0.0168843947        1.4420877767
  C         1.3999304938        2.4017809644        7.0872052001
  O         1.0931423767       -0.7114402242        4.2296487484
  O         3.9292559136       -0.5905297524       10.0251028712
  O         2.5300218911        1.7597615132       15.6044350650
  O        -0.0567404402        1.2708709094        4.2900587005
  O         2.8106601590        1.3091045067        9.9911014127
  O         1.4740355312        3.6954777403       15.5880467931
  O         3.2281600926        1.8593925206        4.2410978337
  O         1.6953327358       -0.6799406032        9.8621511729
  O         0.2567160304        1.8125960099       15.7292100940
  O         2.9682207408       -2.0222120380       12.8253564891
  O         1.6325990090        0.6712092697        1.3518079627
  O         0.2730563624        3.0160669509        7.0181353084
  O        -0.2656506746        3.5818588452       12.7656871543
  O         2.7143625994       -1.2646875278        1.5312822935
  O         1.3910455925        1.0957461157        7.1729243789
  O         1.0287168610        0.5925537245       12.7841158163
  O         3.8729435468        0.6585834591        1.3353149806
  O         2.5175912058        3.0325931311        7.1830446886
 Ca         3.9278979291       -1.9968620917        0.0186254493
 Ca         6.9180722822       -1.9631537022        5.5149707819
 Ca         5.5799709805        0.5593363360       11.2233258299
 Ca         3.6682681534       -2.0910904052        8.5872196314
 Ca         7.3662335661       -1.7519697927       13.9202346866
 Ca         5.4649760180        0.5223696320        2.7675594978
  C         3.9627982745       -2.6876329914        4.3029448687
  C         6.7075291990       -1.8439315478        9.3563626995
  C         5.3705055032        0.5361296422       15.5765926412
  C         4.1630519748       -2.5762575781       12.8407314613
  C         6.9628290602       -1.6448664860        0.7116344997
  C         5.5097069142        0.6760114057        7.0493790241
  O         6.0528188401       -3.3844551859        4.1395403733
  O         8.9065398431       -3.0916112923        9.9412301316
  O         7.5660007277       -0.5532872823       15.6720022879
  O         3.7817302642       -0.5996795309        4.0154947153
  O         6.5982478968       -0.6110684409        9.6966669693
  O         5.1702906225        1.7404076555       15.3017424106
  O         7.7467599346       -0.3576436279        4.4128328371
  O         5.8120918412       -2.6622113975        9.9903467576
  O         4.4438287008       -0.2878030227       15.7839136727
  O         7.1954200502       -4.2389578149       12.3752263146
  O         5.8285741218       -1.0453227069        1.1231814289
  O         4.4934895778        1.3749071819        6.8396208193
  O         4.2103856874        1.3220359406       12.5279581999
  O         6.8532688415       -4.2672765292        1.4488991905
  O         5.3830128788       -1.8440034398        7.0810674757
  O         5.2645690214       -1.6245598970       12.9799895576
  O         8.0954225804       -1.3732187092        1.2716543227
  O         6.6806074036        0.9876421220        7.1396952959
 Ca         0.0200522844        4.2261151393       -0.0597965699
 Ca         3.1889562388        4.4819507280        5.7579548068
 Ca         2.1634980647        7.2559728362       11.6728314235
 Ca         0.2296606840        4.4140070409        8.5288154982
 Ca         3.2798199646        4.5510931312       14.3643700861
 Ca         1.7620252947        6.9796769078        3.0144847227
  C        -0.3416815674        4.7769837762        4.2260656535
  C         3.1478740101        4.3827993695       10.0169696739
  C         1.7617892907        6.7227304422       16.2447707917
  C        -0.1483947775        4.8935492582       12.7639412361
  C         3.3402213355        4.4295322111        1.4862728375
  C         2.0662749707        6.8562975369        7.8191219738
  O         1.3764196242        3.5729404100        4.5179647894
  O         4.0909295014        3.6076865481       10.2878844082
  O         2.7714549931        6.0141284047       15.8839285783
  O         0.0915474054        6.9371648330        4.3849995698
  O         3.3052147896        6.8261208781        9.9287332866
  O         1.7760764285        9.2571466656       15.6420701656
  O         3.5649408781        6.8890462587        4.1212681869
  O         1.9700209801        3.9903954653        9.8080129329
  O         0.5969917468        6.3615138499       15.6177869825
  O         3.2432539609        2.9790750031       13.0629153336
  O         1.1085679646        5.5946069645        1.4391352888
  O        -0.2801008954        8.0596440889        7.0778713838
  O        -0.0741167709        8.3505128564       13.2200747098
  O         3.4399796370        3.1979939555        1.6991360120
  O         2.0138665264        5.5827885793        7.4085207090
  O         1.2242146520        5.3736477069       12.6010628859
  O         4.1939330444        5.2884679996        1.3910067258
  O         2.8638166583        7.7028404525        7.2582797178
 Ca         4.4043179382        2.5216654424        0.0050556749
 Ca         7.3490523454        2.6851798649        5.5520878745
 Ca         5.7385787242        5.1157291807       11.5084955523
 Ca         4.3836484044        2.5577315671        8.5242505835
 Ca         7.2987411279        2.4134057624       14.0828441970
 Ca         5.9944529837        5.0294898582        2.9723452023
  C         4.3331978310        2.4997477042        4.2634700691
  C         7.3260298489        2.5673565983        9.8886919070
  C         5.8852857025        5.0632472572       15.7021246379
  C         4.3724198415        2.5256678014       12.7967994620
  C         7.2949007561        2.5237595979        1.4010655494
  C         5.8344273807        5.0548916270        7.1301395087
  O         5.4740940662        1.8796910230        4.3987732922
  O         8.4180502844        1.8522664073        9.8618976544
  O         7.0209427529        4.4078178491       15.6075494979
  O         4.3773692001        3.7946595586        4.1437175479
  O         7.3247670154        3.8782509695        9.9854548524
  O         5.8067934335        6.3678322666       15.7198350472
  O         7.3843290962        4.2612498048        4.2460017762
  O         6.1506785368        2.0082097755        9.7956169023
  O         4.8148151656        4.3239642853       15.7982069555
  O         7.4635693229        0.5772436208       12.7697475316
  O         6.1396637307        3.1528841812        1.4612220752
  O         4.7176881651        5.6858663542        7.0995301848
  O         4.2298939512        6.1754170714       12.8209350292
  O         7.2807594012        1.2411900663        1.4353581974
  O         5.7993400715        3.7399764973        7.0683008731
  O         5.5068084076        3.1859777476       12.8011740196
  O         8.4191528159        3.1902893030        1.3001358460
  O         6.9760268490        5.6901010168        7.2269409730
     120
 i =       86, E =     -2170.5824717076
 Ca        -0.1380186059       -0.1581904916        0.0006221361
 Ca         2.8080137487       -0.0008941537        5.7128139581
 Ca         1.3955860884        2.5359415506       11.5347755729
 Ca        -0.2042687684       -0.0396709743        8.5318570101
 Ca         2.8924352115       -0.0610846904       14.0562060491
 Ca         1.3995943613        2.4351219078        2.8171501905
  C         0.1576582437        0.0713645282        4.2601462382
  C         2.7898364742        0.0302415717        9.9790259302
  C         1.4224692280        2.3971559682       15.6175674687
  C         0.0003285537        0.0005537775       12.8029237397
  C         2.7590816019        0.0170403516        1.4419127842
  C         1.3981402012        2.3984187493        7.0873837053
  O         1.0923680298       -0.7129128230        4.2290572162
  O         3.9269362853       -0.5890807016       10.0288268149
  O         2.5283622088        1.7552720208       15.6041987343
  O        -0.0581342850        1.2697555150        4.2910320084
  O         2.8075473393        1.3100098356        9.9917136468
  O         1.4750929433        3.6925748803       15.5869016864
  O         3.2297738483        1.8600981348        4.2406633452
  O         1.6938105069       -0.6803152992        9.8588878974
  O         0.2552247028        1.8119646285       15.7322148958
  O         2.9647417179       -2.0261122775       12.8260692043
  O         1.6280935629        0.6724610688        1.3502400309
  O         0.2712130253        3.0132191103        7.0154532741
  O        -0.2707782258        3.5807501489       12.7650782823
  O         2.7092982304       -1.2649738325        1.5332043445
  O         1.3907005831        1.0920985975        7.1737342567
  O         1.0258667139        0.5908449080       12.7832965177
  O         3.8693525314        0.6577963932        1.3320143511
  O         2.5153895957        3.0293448087        7.1860662181
 Ca         3.9256718994       -1.9937411992        0.0170627883
 Ca         6.9142539748       -1.9550793656        5.5183473884
 Ca         5.5813014337        0.5621386406       11.2251357315
 Ca         3.6566300196       -2.0914160886        8.5876272454
 Ca         7.3695873097       -1.7418521910       13.9234424081
 Ca         5.4626385938        0.5246774426        2.7678952214
  C         3.9641533833       -2.6871420591        4.3035012106
  C         6.6993078959       -1.8304700223        9.3475134032
  C         5.3695965605        0.5414043700       15.5713389962
  C         4.1608056232       -2.5779753802       12.8414414570
  C         6.9552828301       -1.6306893335        0.7005665802
  C         5.5043711499        0.6782889366        7.0452904993
  O         6.0554331536       -3.3904674208        4.1411354949
  O         8.9066872646       -3.0939898556        9.9376740315
  O         7.5693330486       -0.5511403853       15.6787797975
  O         3.7772943704       -0.5926714843        4.0077159209
  O         6.5958936854       -0.6014271112        9.6956144202
  O         5.1678939774        1.7453971190       15.2911311901
  O         7.7507165733       -0.3555717524        4.4107053800
  O         5.8152569575       -2.6543315362        9.9812548230
  O         4.4472057190       -0.2841504347       15.7884624786
  O         7.1936819499       -4.2403574998       12.3686073228
  O         5.8247938544       -1.0385668155        1.1196957364
  O         4.4900748326        1.3796146558        6.8326035888
  O         4.2080652200        1.3227906141       12.5200157511
  O         6.8536319774       -4.2678058941        1.4481242615
  O         5.3794831472       -1.8468421953        7.0857428318
  O         5.2641540029       -1.6243568424       12.9790657519
  O         8.0882073905       -1.3712212377        1.2608077511
  O         6.6763661337        0.9860297036        7.1393587027
 Ca         0.0139513335        4.2164266770       -0.0604623444
 Ca         3.1896076326        4.4788199576        5.7575951097
 Ca         2.1738771205        7.2539718692       11.6699377548
 Ca         0.2308596276        4.4106088204        8.5306265775
 Ca         3.2831595684        4.5508997079       14.3625028930
 Ca         1.7670189987        6.9726530015        3.0111401520
  C        -0.3401242459        4.7779857251        4.2255839708
  C         3.1522270710        4.3791222972       10.0224532744
  C         1.7682433669        6.7092139854       16.2528409122
  C        -0.1510279249        4.8924396668       12.7632478214
  C         3.3395407785        4.4239471686        1.4902195438
  C         2.0751049764        6.8424066238        7.8304827868
  O         1.3801332033        3.5648797559        4.5257999464
  O         4.0939855072        3.6032755598       10.2986685902
  O         2.7779180816        6.0075412690       15.8851563290
  O         0.0868859305        6.9425748645        4.3832403517
  O         3.3081923252        6.8276172301        9.9209590725
  O         1.7743598273        9.2584851506       15.6451531713
  O         3.5687257681        6.8912567753        4.1232088983
  O         1.9748371838        3.9914483543        9.8034512651
  O         0.6049183630        6.3595540369       15.6257499208
  O         3.2424202242        2.9766851301       13.0707444611
  O         1.1040190992        5.5923444661        1.4342239818
  O        -0.2799021541        8.0603239544        7.0785502100
  O        -0.0763773981        8.3491665678       13.2272088811
  O         3.4418259234        3.1924766307        1.7065694598
  O         2.0188756328        5.5768262686        7.4117178025
  O         1.2240870129        5.3733663315       12.6018278345
  O         4.1903752284        5.2855273715        1.3913952520
  O         2.8617104410        7.6960594798        7.2694484203
 Ca         4.4066680704        2.5215257846        0.0048920992
 Ca         7.3536633517        2.6866318783        5.5515925086
 Ca         5.7396006616        5.1189680025       11.5128580790
 Ca         4.3847787676        2.5599077478        8.5243863313
 Ca         7.3020521695        2.4126390737       14.0785670480
 Ca         5.9977023845        5.0330858094        2.9725065737
  C         4.3357317234        2.5007169765        4.2631515984
  C         7.3290053301        2.5700597206        9.8864515605
  C         5.8889536465        5.0647385490       15.7042532326
  C         4.3711281453        2.5249712204       12.7968617791
  C         7.2972292294        2.5246768734        1.4005991259
  C         5.8364314982        5.0563520179        7.1306043443
  O         5.4753084920        1.8800772582        4.4026485884
  O         8.4206844105        1.8547404585        9.8586881968
  O         7.0257167543        4.4113764460       15.6074319453
  O         4.3784689423        3.7954533178        4.1409288737
  O         7.3301150221        3.8807346339        9.9856016647
  O         5.8093228934        6.3691097170       15.7231377499
  O         7.3827889059        4.2599607686        4.2457043565
  O         6.1539865408        2.0118470586        9.7919314735
  O         4.8197059805        4.3249874700       15.8018144133
  O         7.4624477401        0.5746901177       12.7693687055
  O         6.1420709513        3.1538199613        1.4613854204
  O         4.7206141314        5.6885730788        7.0990161468
  O         4.2270933839        6.1757751937       12.8209714528
  O         7.2844944139        1.2424031641        1.4360492064
  O         5.8012864021        3.7415426187        7.0680647893
  O         5.5062555001        3.1857848378       12.8014317164
  O         8.4212849924        3.1907434391        1.2984020858
  O         6.9778861550        5.6910726816        7.2283461572
     120
 i =       87, E =     -2170.6221162315
 Ca        -0.1419573358       -0.1630874867        0.0002390601
 Ca         2.8080450589       -0.0020993656        5.7126224120
 Ca         1.3950711061        2.5367398349       11.5372941688
 Ca        -0.2105045550       -0.0404979827        8.5320466231
 Ca         2.8926737527       -0.0618998189       14.0535324914
 Ca         1.3982375363        2.4359310384        2.8175904110
  C         0.1600877443        0.0719120971        4.2600354479
  C         2.7875730512        0.0313144362        9.9795272903
  C         1.4221619045        2.3944273882       15.6175554368
  C         0.0000288187        0.0003595619       12.8024223429
  C         2.7544632104        0.0172326808        1.4416850808
  C         1.3963253944        2.3949031714        7.0875458536
  O         1.0917697530       -0.7143426320        4.2284679995
  O         3.9247164099       -0.5875281705       10.0328018119
  O         2.5265707418        1.7505927384       15.6039511722
  O        -0.0596383955        1.2687228156        4.2919324948
  O         2.8041473941        1.3108727434        9.9922285649
  O         1.4760307210        3.6896859438       15.5854901843
  O         3.2315976870        1.8609198217        4.2402136926
  O         1.6922901318       -0.6806943852        9.8555875147
  O         0.2536552393        1.8113133033       15.7352256600
  O         2.9615063142       -2.0304495579       12.8269987564
  O         1.6233458088        0.6735742750        1.3485545306
  O         0.2692881002        3.0102690122        7.0126544034
  O        -0.2761781816        3.5801747054       12.7644655180
  O         2.7039440787       -1.2652398663        1.5351544867
  O         1.3905572941        1.0880178539        7.1745086473
  O         1.0232118241        0.5891640383       12.7823418989
  O         3.8655786715        0.6570397737        1.3285905706
  O         2.5131249752        3.0261449076        7.1890897041
 Ca         3.9233421169       -1.9904723639        0.0155502472
 Ca         6.9101465045       -1.9468637858        5.5219127514
 Ca         5.5829688624        0.5649635937       11.2267694233
 Ca         3.6447885879       -2.0915158697        8.5879725686
 Ca         7.3728847040       -1.7312739199       13.9267293968
 Ca         5.4602633716        0.5271599376        2.7681690038
  C         3.9656841277       -2.6867499407        4.3040722598
  C         6.6907204102       -1.8190336121        9.3398173001
  C         5.3688422283        0.5469390130       15.5657114116
  C         4.1580847807       -2.5788315258       12.8417704724
  C         6.9476225702       -1.6166323252        0.6900371239
  C         5.5001519202        0.6802496950        7.0418111604
  O         6.0574977338       -3.3972911255        4.1426610643
  O         8.9076291617       -3.0956635100        9.9345817892
  O         7.5729500488       -0.5483290578       15.6850545921
  O         3.7734507575       -0.5847229431        3.9996522586
  O         6.5931449375       -0.5927057521        9.6951562812
  O         5.1656645954        1.7503524377       15.2801469228
  O         7.7543633284       -0.3533358559        4.4085511393
  O         5.8173185693       -2.6471998919        9.9733021949
  O         4.4510777330       -0.2804123297       15.7933470249
  O         7.1912614714       -4.2413353461       12.3615444016
  O         5.8206954484       -1.0309449179        1.1158948660
  O         4.4860555109        1.3841680925        6.8250809939
  O         4.2057718321        1.3234077060       12.5114925151
  O         6.8540115852       -4.2685256028        1.4473573039
  O         5.3745849844       -1.8501770126        7.0892846947
  O         5.2636855342       -1.6241708085       12.9785001220
  O         8.0811498627       -1.3679640548        1.2497364209
  O         6.6717269051        0.9846559649        7.1385421966
 Ca         0.0076191279        4.2064076936       -0.0611266902
 Ca         3.1903114477        4.4757639368        5.7574884092
 Ca         2.1847438665        7.2520173828       11.6668892724
 Ca         0.2321892888        4.4072707324        8.5325430064
 Ca         3.2865550551        4.5508976651       14.3605860662
 Ca         1.7720147611        6.9652952343        3.0078953339
  C        -0.3386597366        4.7790135466        4.2249880221
  C         3.1561449964        4.3759856896       10.0269316598
  C         1.7741382763        6.6951261994       16.2600119903
  C        -0.1531203388        4.8904362223       12.7619626548
  C         3.3389162410        4.4182356983        1.4944144042
  C         2.0832546636        6.8310511533        7.8409686508
  O         1.3849575301        3.5567155655        4.5337501518
  O         4.0971862954        3.5989866044       10.3100876845
  O         2.7850332240        6.0014306272       15.8869070137
  O         0.0813697878        6.9479622155        4.3815204294
  O         3.3126675095        6.8295550269        9.9142779857
  O         1.7727728908        9.2600051557       15.6482591146
  O         3.5727267865        6.8931626297        4.1253510927
  O         1.9800374824        3.9922885371        9.7992000290
  O         0.6123749302        6.3582000701       15.6334342923
  O         3.2415158737        2.9744227334       13.0793051430
  O         1.0997025556        5.5901858664        1.4293935403
  O        -0.2806225023        8.0605355344        7.0788092894
  O        -0.0780370558        8.3476789390       13.2333919011
  O         3.4435602527        3.1867527828        1.7147691001
  O         2.0239615062        5.5709329614        7.4166242141
  O         1.2241124733        5.3729372034       12.6031727252
  O         4.1864166081        5.2824152717        1.3918077506
  O         2.8614809090        7.6886873721        7.2802353769
 Ca         4.4090743961        2.5213980470        0.0048028433
 Ca         7.3584952935        2.6880080936        5.5512678128
 Ca         5.7405430438        5.1223008015       11.5171387061
 Ca         4.3859084412        2.5621807718        8.5244565848
 Ca         7.3054136333        2.4118480350       14.0742010645
 Ca         6.0011024183        5.0369210983        2.9726887104
  C         4.3392221794        2.5019929864        4.2628638889
  C         7.3325124770        2.5730918013        9.8841714563
  C         5.8932486093        5.0665496706       15.7063972018
  C         4.3695978158        2.5242534590       12.7969127780
  C         7.2996259702        2.5255215599        1.4001827833
  C         5.8381946539        5.0578865528        7.1310090997
  O         5.4766443135        1.8805638511        4.4067284482
  O         8.4234649385        1.8572084862        9.8555764071
  O         7.0306231251        4.4150638866       15.6072098904
  O         4.3797603551        3.7964702223        4.1380018427
  O         7.3355861658        3.8834305368        9.9858116955
  O         5.8119429850        6.3704693264       15.7265725238
  O         7.3810561901        4.2586530581        4.2453069777
  O         6.1576812425        2.0154784859        9.7883031554
  O         4.8247546032        4.3262731537       15.8053499317
  O         7.4612799308        0.5719063262       12.7689033266
  O         6.1445719347        3.1547441338        1.4615087962
  O         4.7235565371        5.6913124916        7.0984211893
  O         4.2241080211        6.1762921067       12.8211687945
  O         7.2883016996        1.2434780726        1.4367334094
  O         5.8033092255        3.7432007140        7.0678350335
  O         5.5056347570        3.1856256869       12.8017334961
  O         8.4235058616        3.1911202782        1.2969540753
  O         6.9799649585        5.6919764398        7.2294968891
     120
 i =       88, E =     -2170.6602030670
 Ca        -0.1458690362       -0.1680027145       -0.0002596414
 Ca         2.8082007392       -0.0033439184        5.7121697757
 Ca         1.3944871477        2.5374688015       11.5397399554
 Ca        -0.2166081552       -0.0411524138        8.5323887350
 Ca         2.8928968351       -0.0628271506       14.0511176582
 Ca         1.3969921737        2.4368841684        2.8180060757
  C         0.1624993173        0.0727215132        4.2598518933
  C         2.7854286794        0.0323186974        9.9800653190
  C         1.4218325178        2.3917394129       15.6175818601
  C        -0.0016550838       -0.0006333606       12.8019823975
  C         2.7498330144        0.0174983792        1.4413690820
  C         1.3945529003        2.3913074169        7.0877171705
  O         1.0911250540       -0.7159147896        4.2280170840
  O         3.9228141037       -0.5860327959       10.0366920019
  O         2.5247284676        1.7458092004       15.6037742679
  O        -0.0611807080        1.2675981055        4.2928466185
  O         2.8006468180        1.3116817068        9.9925146810
  O         1.4769683791        3.6870671992       15.5840576022
  O         3.2339457563        1.8620217513        4.2398743563
  O         1.6907792280       -0.6810579595        9.8523343312
  O         0.2520807462        1.8107267105       15.7381857384
  O         2.9578003262       -2.0341754610       12.8279992904
  O         1.6186154664        0.6742757841        1.3469011302
  O         0.2672127888        3.0072747619        7.0099059464
  O        -0.2811112116        3.5787864673       12.7633936034
  O         2.6988018435       -1.2654837445        1.5369562083
  O         1.3903991457        1.0833611151        7.1753408993
  O         1.0224220954        0.5884577874       12.7813728762
  O         3.8615560070        0.6564202872        1.3252114841
  O         2.5110470895        3.0229399157        7.1919512773
 Ca         3.9210064797       -1.9873364808        0.0139895333
 Ca         6.9059302490       -1.9384766605        5.5254411378
 Ca         5.5849614292        0.5677493647       11.2286490762
 Ca         3.6330450815       -2.0916536503        8.5885719785
 Ca         7.3755248994       -1.7206289246       13.9301485660
 Ca         5.4576747426        0.5295924877        2.7684897596
  C         3.9671708855       -2.6859722558        4.3044400250
  C         6.6814344797       -1.8063024333        9.3324026815
  C         5.3682508286        0.5519606233       15.5603334197
  C         4.1562353370       -2.5809659631       12.8424691618
  C         6.9408650321       -1.6032636055        0.6806345439
  C         5.4943380901        0.6824165192        7.0371711896
  O         6.0590253565       -3.4037606469        4.1444862361
  O         8.9080977195       -3.0978504067        9.9310808797
  O         7.5768498625       -0.5445981561       15.6912760978
  O         3.7693097326       -0.5775467200        3.9921387662
  O         6.5908508278       -0.5833216518        9.6938731813
  O         5.1636229895        1.7548145514       15.2681602003
  O         7.7578489042       -0.3512267681        4.4064079222
  O         5.8207445304       -2.6400869043        9.9654109897
  O         4.4550976389       -0.2762547759       15.7982115580
  O         7.1894947958       -4.2422870307       12.3557466857
  O         5.8167756624       -1.0231299031        1.1122696355
  O         4.4819455203        1.3878650319        6.8174406668
  O         4.2032686302        1.3241598630       12.5024991949
  O         6.8542331339       -4.2692827226        1.4464921935
  O         5.3715859955       -1.8525856596        7.0926453848
  O         5.2633323976       -1.6238313622       12.9770056689
  O         8.0743764539       -1.3637523656        1.2397040452
  O         6.6675611863        0.9825768830        7.1380421649
 Ca         0.0015525694        4.1966268661       -0.0619266691
 Ca         3.1908034733        4.4725937216        5.7570745732
 Ca         2.1953091900        7.2491326185       11.6637449955
 Ca         0.2333370707        4.4037501081        8.5343026079
 Ca         3.2900072639        4.5513153918       14.3587511388
 Ca         1.7770183645        6.9577267262        3.0042348705
  C        -0.3363970113        4.7800061046        4.2247268059
  C         3.1606029840        4.3725882384       10.0328562495
  C         1.7789279965        6.6814394992       16.2665691956
  C        -0.1558865013        4.8899469664       12.7614238814
  C         3.3378774691        4.4126816994        1.4987520224
  C         2.0916425383        6.8175142096        7.8513710390
  O         1.3890709869        3.5485244485        4.5416359863
  O         4.1001439848        3.5951630697       10.3222692841
  O         2.7910929405        5.9953660574       15.8886547879
  O         0.0759367115        6.9528622937        4.3796020327
  O         3.3166964574        6.8310770908        9.9070564400
  O         1.7716284037        9.2616249588       15.6513060262
  O         3.5764834717        6.8954165278        4.1278680305
  O         1.9853983121        3.9940914455        9.7939511861
  O         0.6187537300        6.3579157817       15.6414786595
  O         3.2402699896        2.9719412142       13.0884052685
  O         1.0953407409        5.5879024919        1.4243040607
  O        -0.2806170047        8.0613641834        7.0795492884
  O        -0.0794881325        8.3472255190       13.2393906407
  O         3.4450805660        3.1813703099        1.7230813931
  O         2.0291665415        5.5635355415        7.4206408859
  O         1.2242000739        5.3725149163       12.6043833993
  O         4.1826194622        5.2796764608        1.3924688066
  O         2.8611986685        7.6812138416        7.2904971051
 Ca         4.4114100549        2.5212427165        0.0046706426
 Ca         7.3634539007        2.6892171169        5.5510813313
 Ca         5.7416758443        5.1256247029       11.5216034165
 Ca         4.3870109117        2.5644380519        8.5246586387
 Ca         7.3088597249        2.4111221642       14.0698891071
 Ca         6.0042546253        5.0409368447        2.9725214459
  C         4.3417503946        2.5030837210        4.2626478303
  C         7.3361332266        2.5763889010        9.8818341777
  C         5.8977265085        5.0684005803       15.7086493421
  C         4.3679547546        2.5233894867       12.7970062619
  C         7.3019539198        2.5261694441        1.3998405489
  C         5.8400253792        5.0594255881        7.1313306539
  O         5.4782498072        1.8808558600        4.4110092219
  O         8.4262194000        1.8595479338        9.8524790806
  O         7.0354703643        4.4187800148       15.6070272539
  O         4.3812059966        3.7976796789        4.1350577285
  O         7.3409494942        3.8860212259        9.9859620810
  O         5.8145563662        6.3718217408       15.7299504811
  O         7.3797228978        4.2574393010        4.2450712894
  O         6.1615702808        2.0189652804        9.7849535298
  O         4.8297296818        4.3278252055       15.8084099241
  O         7.4601895802        0.5691181458       12.7684975799
  O         6.1470841365        3.1557466953        1.4615711177
  O         4.7261364557        5.6941102156        7.0978196115
  O         4.2211055860        6.1767763008       12.8212289610
  O         7.2919753055        1.2443795853        1.4374622580
  O         5.8053505236        3.7447990444        7.0677154493
  O         5.5047659166        3.1853690271       12.8020330269
  O         8.4257363750        3.1913393414        1.2961348890
  O         6.9820105513        5.6926507989        7.2300297428
     120
 i =       89, E =     -2170.6965779896
 Ca        -0.1498773431       -0.1730130421       -0.0007322381
 Ca         2.8084270311       -0.0046414529        5.7118014677
 Ca         1.3940019758        2.5381220915       11.5418446047
 Ca        -0.2230140935       -0.0419903015        8.5326362397
 Ca         2.8930380344       -0.0634983754       14.0486718685
 Ca         1.3955668568        2.4378277754        2.8187188461
  C         0.1647344732        0.0729594120        4.2597046963
  C         2.7832478533        0.0333350456        9.9805677848
  C         1.4214695897        2.3890478678       15.6176023220
  C        -0.0009908679       -0.0002581757       12.8018435215
  C         2.7449780420        0.0176976675        1.4410348662
  C         1.3927650263        2.3875034387        7.0878487732
  O         1.0905605090       -0.7173049475        4.2275159361
  O         3.9208579232       -0.5844178502       10.0406445684
  O         2.5227923045        1.7408894453       15.6036063849
  O        -0.0627873519        1.2666096977        4.2936404923
  O         2.7969262697        1.3124408210        9.9927886257
  O         1.4777671038        3.6843809093       15.5823419435
  O         3.2361103333        1.8630548140        4.2394838202
  O         1.6893265691       -0.6814630945        9.8491383572
  O         0.2504342065        1.8101395084       15.7410920020
  O         2.9545490671       -2.0389756027       12.8291670915
  O         1.6137680772        0.6747243215        1.3451687684
  O         0.2650759088        3.0041430439        7.0070956189
  O        -0.2868157170        3.5784573186       12.7626279882
  O         2.6934808166       -1.2657072542        1.5388175527
  O         1.3898743784        1.0783245090        7.1762897201
  O         1.0204591641        0.5870043261       12.7802305712
  O         3.8572627709        0.6558287343        1.3217292858
  O         2.5088807347        3.0198296759        7.1949378104
 Ca         3.9184480474       -1.9839460236        0.0126121451
 Ca         6.9014626764       -1.9301759390        5.5290878759
 Ca         5.5872799337        0.5705320441       11.2300190397
 Ca         3.6211556408       -2.0913784123        8.5889786332
 Ca         7.3784472011       -1.7096897848       13.9334087942
 Ca         5.4550784453        0.5323005359        2.7687922301
  C         3.9690150752       -2.6854486083        4.3048151866
  C         6.6723706341       -1.7967634719        9.3261271476
  C         5.3679379075        0.5576003633       15.5543688255
  C         4.1532708498       -2.5812587060       12.8424807915
  C         6.9338193291       -1.5893370985        0.6714789407
  C         5.4903995443        0.6840572214        7.0336687512
  O         6.0600520852       -3.4108353986        4.1460468562
  O         8.9099742135       -3.0990243994        9.9284360309
  O         7.5808893233       -0.5407171820       15.6974594996
  O         3.7662292400       -0.5687284343        3.9837232351
  O         6.5880971095       -0.5749836202        9.6936367402
  O         5.1609592772        1.7587496059       15.2559581043
  O         7.7616652852       -0.3489384069        4.4037859911
  O         5.8228445324       -2.6341769028        9.9588483530
  O         4.4590498925       -0.2717259630       15.8029721706
  O         7.1884295414       -4.2427489259       12.3496786195
  O         5.8136965446       -1.0146489671        1.1090097039
  O         4.4777419522        1.3921350571        6.8090926304
  O         4.2005508501        1.3249796987       12.4926076849
  O         6.8545399127       -4.2702784928        1.4456378743
  O         5.3667339780       -1.8559581123        7.0941295434
  O         5.2628317224       -1.6235933019       12.9764588658
  O         8.0680065489       -1.3593018544        1.2303847113
  O         6.6627960004        0.9810675138        7.1368435529
 Ca        -0.0046928899        4.1862837502       -0.0625771437
 Ca         3.1914887333        4.4695193184        5.7570644849
 Ca         2.2063465671        7.2467760324       11.6605624178
 Ca         0.2347203845        4.4003784256        8.5362469812
 Ca         3.2934607635        4.5519332813       14.3569859440
 Ca         1.7819766330        6.9499104521        3.0011247605
  C        -0.3344112930        4.7811487773        4.2242650850
  C         3.1645228797        4.3700394488       10.0369909186
  C         1.7834562973        6.6674671229       16.2724157798
  C        -0.1576377984        4.8874572823       12.7597966824
  C         3.3370216937        4.4069266321        1.5033818941
  C         2.0998359720        6.8076698891        7.8602388797
  O         1.3953963859        3.5406735958        4.5501823685
  O         4.1022123663        3.5909653439       10.3350766362
  O         2.7985392075        5.9899905745       15.8911364843
  O         0.0699385878        6.9577293889        4.3777328610
  O         3.3229765137        6.8329750476        9.9015377495
  O         1.7704991903        9.2636928902       15.6543497723
  O         3.5804794993        6.8978421563        4.1307445352
  O         1.9914897117        3.9945317803        9.7898466573
  O         0.6256114057        6.3586163693       15.6502554672
  O         3.2392432866        2.9689416032       13.0987134110
  O         1.0917147323        5.5862294746        1.4191498489
  O        -0.2819258922        8.0613833923        7.0796068815
  O        -0.0802398269        8.3464469915       13.2462651664
  O         3.4472896350        3.1763619740        1.7315440371
  O         2.0353194841        5.5565743624        7.4251857074
  O         1.2243071096        5.3719616433       12.6064935321
  O         4.1783493515        5.2766550831        1.3930562087
  O         2.8626939409        7.6736000855        7.2987479706
 Ca         4.4138491721        2.5210867876        0.0045235694
 Ca         7.3685806710        2.6903939792        5.5510423567
 Ca         5.7425704787        5.1289940921       11.5257966204
 Ca         4.3881070244        2.5668376425        8.5248371111
 Ca         7.3122403511        2.4103192680       14.0654974662
 Ca         6.0076733394        5.0451151072        2.9725659440
  C         4.3453923292        2.5045180772        4.2625286997
  C         7.3397995237        2.5794546495        9.8793070444
  C         5.9021244921        5.0702551259       15.7110494978
  C         4.3659774463        2.5225991028       12.7971130513
  C         7.3043189534        2.5267422609        1.3995916553
  C         5.8415339818        5.0610338591        7.1315685055
  O         5.4798068455        1.8814301523        4.4154053739
  O         8.4292923427        1.8618774309        9.8493967196
  O         7.0406297498        4.4226461184       15.6066752327
  O         4.3828654644        3.7991274417        4.1318928166
  O         7.3465298904        3.8889072280        9.9862166510
  O         5.8172956465        6.3733649183       15.7334370314
  O         7.3779619581        4.2561602027        4.2446937992
  O         6.1656166690        2.0225896094        9.7817363063
  O         4.8349072507        4.3293544551       15.8114901073
  O         7.4590646247        0.5660902680       12.7680033491
  O         6.1496905625        3.1567152008        1.4615703908
  O         4.7288888279        5.6968926823        7.0971019170
  O         4.2178975187        6.1774679790       12.8215686329
  O         7.2956693366        1.2452137007        1.4381834585
  O         5.8074460945        3.7464655662        7.0675833701
  O         5.5038605433        3.1852048549       12.8023890200
  O         8.4284107348        3.1915456840        1.2954668389
  O         6.9845775121        5.6933308419        7.2304672503
     120
 i =       90, E =     -2170.7316794713
 Ca        -0.1538355644       -0.1779733312       -0.0013425770
 Ca         2.8087643118       -0.0059970428        5.7110100301
 Ca         1.3934606086        2.5387919688       11.5440240271
 Ca        -0.2290617115       -0.0425541735        8.5330960647
 Ca         2.8932062490       -0.0644126172       14.0466076962
 Ca         1.3943688826        2.4389743613        2.8193164870
  C         0.1671967938        0.0739321664        4.2594440910
  C         2.7812268157        0.0342494864        9.9811278492
  C         1.4211045968        2.3864297491       15.6176314866
  C        -0.0025394210       -0.0011733967       12.8016302218
  C         2.7402700806        0.0179076327        1.4405914226
  C         1.3910452463        2.3836038433        7.0880078615
  O         1.0897010553       -0.7189208045        4.2271731253
  O         3.9192278290       -0.5829443538       10.0442083563
  O         2.5208819215        1.7358872006       15.6035582656
  O        -0.0644409361        1.2654880941        4.2945327441
  O         2.7932207100        1.3130977667        9.9928658755
  O         1.4786716320        3.6819798401       15.5807853401
  O         3.2387134750        1.8643375990        4.2392209209
  O         1.6879055669       -0.6818829038        9.8460824013
  O         0.2488205875        1.8096676578       15.7438838676
  O         2.9503205419       -2.0428710583       12.8301025951
  O         1.6090855186        0.6746303522        1.3435783901
  O         0.2627624305        3.0009593518        7.0045063263
  O        -0.2920104365        3.5766451156       12.7612443740
  O         2.6886797464       -1.2658420133        1.5403937463
  O         1.3886467774        1.0729930416        7.1774475101
  O         1.0204589947        0.5865971075       12.7791098433
  O         3.8526559684        0.6554953673        1.3184425740
  O         2.5069605903        3.0165911664        7.1977717521
 Ca         3.9159567054       -1.9808023477        0.0111510882
 Ca         6.8970340882       -1.9216296151        5.5323893484
 Ca         5.5897627942        0.5731716715       11.2319935263
 Ca         3.6094819255       -2.0913950360        8.5897074361
 Ca         7.3807614761       -1.6987109936       13.9369896470
 Ca         5.4522067791        0.5348503165        2.7691940980
  C         3.9706558059       -2.6846416653        4.3049438370
  C         6.6628221375       -1.7844168836        9.3197981147
  C         5.3676499737        0.5623671439       15.5491259500
  C         4.1518171633       -2.5839176626       12.8433777133
  C         6.9283928315       -1.5764466041        0.6635934441
  C         5.4838573931        0.6861153880        7.0282999845
  O         6.0610238719       -3.4170718372        4.1481172600
  O         8.9108098866       -3.1014569665        9.9249728516
  O         7.5851013210       -0.5362989765       15.7036622261
  O         3.7633930803       -0.5613014607        3.9759375872
  O         6.5865816155       -0.5655233834        9.6909279906
  O         5.1585464464        1.7623231355       15.2435954006
  O         7.7654778899       -0.3472715489        4.4011815860
  O         5.8280964643       -2.6269563863        9.9510753036
  O         4.4624882081       -0.2668195760       15.8071419214
  O         7.1873368108       -4.2435580334       12.3428274700
  O         5.8111045212       -1.0071542166        1.1060804852
  O         4.4743339558        1.3956761165        6.8013418794
  O         4.1970980575        1.3262755410       12.4826327630
  O         6.8545627401       -4.2712453354        1.4447089226
  O         5.3644693167       -1.8586733483        7.0952997863
  O         5.2624276306       -1.6229667473       12.9742431557
  O         8.0616774329       -1.3545113656        1.2220534325
  O         6.6588049420        0.9784978987        7.1362960700
 Ca        -0.0106276340        4.1764326936       -0.0634417536
 Ca         3.1919485091        4.4661339119        5.7563459720
 Ca         2.2169026398        7.2431196654       11.6573548355
 Ca         0.2357972626        4.3966874147        8.5378891239
 Ca         3.2969747233        4.5530671655       14.3554021142
 Ca         1.7869536449        6.9419977771        2.9973436976
  C        -0.3315452799        4.7824574119        4.2243456390
  C         3.1692959228        4.3668467832       10.0437029351
  C         1.7864181355        6.6545488072       16.2786330309
  C        -0.1606600928        4.8876470155       12.7597323942
  C         3.3357846073        4.4016356401        1.5078760294
  C         2.1085966043        6.7938068030        7.8689432982
  O         1.4003011395        3.5332463172        4.5587672116
  O         4.1041737567        3.5871862487       10.3472862347
  O         2.8038623376        5.9843166250       15.8930511074
  O         0.0645504747        6.9622347150        4.3754223681
  O         3.3272713331        6.8340808211        9.8943567875
  O         1.7699860707        9.2658625414       15.6572921326
  O         3.5837795210        6.9008981914        4.1339034773
  O         1.9974801822        3.9960696531        9.7844817716
  O         0.6330592877        6.3578052444       15.6601424483
  O         3.2380467946        2.9647942398       13.1088349973
  O         1.0879247885        5.5844087213        1.4132154109
  O        -0.2816756944        8.0623404571        7.0805876204
  O        -0.0813481358        8.3453216112       13.2534682780
  O         3.4490973408        3.1717992249        1.7391358895
  O         2.0408227139        5.5489733495        7.4273025302
  O         1.2244541512        5.3714540384       12.6078413280
  O         4.1745775533        5.2742540467        1.3940534599
  O         2.8621659402        7.6657909684        7.3072292682
 Ca         4.4161979868        2.5208503911        0.0042253479
 Ca         7.3737970480        2.6914280035        5.5510176608
 Ca         5.7437535376        5.1323012699       11.5303482875
 Ca         4.3891709929        2.5691693257        8.5252119636
 Ca         7.3156879510        2.4096056129       14.0612534263
 Ca         6.0107404881        5.0493860751        2.9721558956
  C         4.3470862090        2.5055383500        4.2624854916
  C         7.3433482651        2.5826643951        9.8768707843
  C         5.9064297201        5.0720068180       15.7134436118
  C         4.3640421599        2.5215684044       12.7972814917
  C         7.3066452082        2.5271349541        1.3994161728
  C         5.8433329583        5.0626089812        7.1317115709
  O         5.4815750806        1.8817581983        4.4199670302
  O         8.4322199429        1.8640356197        9.8462500224
  O         7.0457302381        4.4265969934       15.6064186031
  O         4.3846320144        3.8006500729        4.1286645390
  O         7.3520720112        3.8915570702        9.9863376881
  O         5.8199762806        6.3748749068       15.7367390052
  O         7.3768315382        4.2550170507        4.2445310012
  O         6.1695054032        2.0260094582        9.7788791123
  O         4.8397887165        4.3309305409       15.8139957379
  O         7.4580625889        0.5631797492       12.7675781066
  O         6.1523134356        3.1578023738        1.4614939862
  O         4.7311737960        5.6997064679        7.0964313262
  O         4.2147943188        6.1780311096       12.8216026215
  O         7.2990799724        1.2458880372        1.4389803728
  O         5.8095159875        3.7480555798        7.0676341896
  O         5.5026541478        3.1848656119       12.8027264116
  O         8.4313817994        3.1916544097        1.2953924094
  O         6.9871913445        5.6938273821        7.2302854068
     120
 i =       91, E =     -2170.7649237914
 Ca        -0.1579796911       -0.1830814571       -0.0018632059
 Ca         2.8091688397       -0.0074142736        5.7104530034
 Ca         1.3930852767        2.5393524295       11.5458050474
 Ca        -0.2356236101       -0.0434920668        8.5333596242
 Ca         2.8932475805       -0.0648836582       14.0443245833
 Ca         1.3928649288        2.4400685794        2.8203562231
  C         0.1693989328        0.0740791816        4.2592898929
  C         2.7790831014        0.0352354573        9.9816263487
  C         1.4207298181        2.3837662832       15.6176178361
  C        -0.0024886855       -0.0011430033       12.8017581457
  C         2.7352891598        0.0180052678        1.4401486254
  C         1.3892124802        2.3795093235        7.0881389394
  O         1.0890678028       -0.7202241788        4.2267148174
  O         3.9173117874       -0.5812884609       10.0478508191
  O         2.5188817604        1.7306973361       15.6034904178
  O        -0.0662200131        1.2646076853        4.2952797306
  O         2.7891961928        1.3136656762        9.9930602686
  O         1.4793389372        3.6793016723       15.5788264935
  O         3.2406825213        1.8653375340        4.2387960309
  O         1.6865500468       -0.6823822265        9.8430909840
  O         0.2471174890        1.8091593660       15.7466081832
  O         2.9469124400       -2.0486639498       12.8311305979
  O         1.6041374551        0.6744609227        1.3418642743
  O         0.2605688158        2.9975495503        7.0018561409
  O        -0.2986839038        3.5767137176       12.7607101904
  O         2.6835023116       -1.2659343692        1.5420850159
  O         1.3867150465        1.0679014800        7.1786921899
  O         1.0190114028        0.5852704868       12.7777946049
  O         3.8478453435        0.6551052484        1.3150825378
  O         2.5047288143        3.0134190186        7.2007940000
 Ca         3.9132568396       -1.9772557963        0.0098998164
 Ca         6.8923017542       -1.9133628509        5.5358577518
 Ca         5.5925377035        0.5756974471       11.2332510222
 Ca         3.5975972231       -2.0909197138        8.5900336206
 Ca         7.3837858077       -1.6872467792       13.9403950513
 Ca         5.4495137644        0.5377706979        2.7694867407
  C         3.9728036721       -2.6844658732        4.3052351177
  C         6.6541004204       -1.7772550446        9.3145298921
  C         5.3675417016        0.5680273341       15.5431124828
  C         4.1485094037       -2.5835053556       12.8430755382
  C         6.9220319914       -1.5625845178        0.6551384440
  C         5.4805394623        0.6874948447        7.0251719423
  O         6.0616926450       -3.4246030907        4.1496997510
  O         8.9137365910       -3.1023005793        9.9230178611
  O         7.5891421482       -0.5323244113       15.7096803685
  O         3.7620686654       -0.5511884958        3.9664917213
  O         6.5844194401       -0.5581616724        9.6900297872
  O         5.1556120691        1.7660643656       15.2323406025
  O         7.7695659477       -0.3454136156        4.3979637170
  O         5.8287056247       -2.6204640420        9.9440198188
  O         4.4658349266       -0.2620286420       15.8111646651
  O         7.1856940086       -4.2432326781       12.3357465908
  O         5.8090801444       -0.9990257409        1.1032677224
  O         4.4709236523        1.4000962068        6.7932829885
  O         4.1934547492        1.3273714162       12.4725072338
  O         6.8547956978       -4.2724170263        1.4439201267
  O         5.3572343724       -1.8645309062        7.0942131639
  O         5.2617239927       -1.6227700737       12.9738427119
  O         8.0562103592       -1.3496805681        1.2134615169
  O         6.6540699100        0.9770929907        7.1346193297
 Ca        -0.0170435769        4.1658143131       -0.0640783508
 Ca         3.1927938907        4.4629791323        5.7563981824
 Ca         2.2284175431        7.2407174993       11.6540500694
 Ca         0.2373188915        4.3933869346        8.5398970208
 Ca         3.3004162989        4.5542599252       14.3536256242
 Ca         1.7918117722        6.9338822799        2.9944524594
  C        -0.3296120881        4.7840409318        4.2239252308
  C         3.1730770914        4.3648384346       10.0467497164
  C         1.7905446525        6.6407164877       16.2842134747
  C        -0.1619315613        4.8844731724       12.7577020449
  C         3.3351348533        4.3961676873        1.5125137411
  C         2.1165347717        6.7861169391        7.8761585781
  O         1.4078835944        3.5256914249        4.5682753343
  O         4.1057564668        3.5829511656       10.3591513254
  O         2.8114771594        5.9799142224       15.8959740261
  O         0.0580898388        6.9671598150        4.3732346019
  O         3.3347223225        6.8359663253        9.8897730459
  O         1.7691807801        9.2685539973       15.6602662221
  O         3.5874071407        6.9037440191        4.1372920556
  O         2.0038078212        3.9953771540        9.7815740237
  O         0.6408295809        6.3554923912       15.6683388159
  O         3.2371545221        2.9605070175       13.1192544317
  O         1.0848803937        5.5832112226        1.4068721912
  O        -0.2836722676        8.0617544645        7.0802857142
  O        -0.0816094326        8.3438297540       13.2603496257
  O         3.4516141311        3.1671264082        1.7467996032
  O         2.0469815778        5.5435567001        7.4316206981
  O         1.2246935443        5.3706265731       12.6105896042
  O         4.1701007461        5.2714022301        1.3948225618
  O         2.8646281201        7.6579479583        7.3143477692
 Ca         4.4187253301        2.5206321403        0.0039389464
 Ca         7.3792030414        2.6925214667        5.5510934278
 Ca         5.7444773225        5.1356840676       11.5344776232
 Ca         4.3902464649        2.5716743221        8.5254424534
 Ca         7.3189977782        2.4087181380       14.0568205837
 Ca         6.0143302831        5.0537771142        2.9722290529
  C         4.3511587265        2.5072417898        4.2625025086
  C         7.3470397074        2.5855530502        9.8742710579
  C         5.9107296664        5.0738519445       15.7159109747
  C         4.3618380114        2.5206291727       12.7973740259
  C         7.3091761091        2.5275918915        1.3993109457
  C         5.8447829610        5.0643048259        7.1317978343
  O         5.4830965514        1.8825337269        4.4245262960
  O         8.4355381922        1.8663007223        9.8431432365
  O         7.0514031452        4.4308501893       15.6059159564
  O         4.3866212839        3.8022526834        4.1249819101
  O         7.3581754221        3.8947014254        9.9866281859
  O         5.8227947644        6.3766255122       15.7401890431
  O         7.3749262569        4.2537502627        4.2440058022
  O         6.1734451070        2.0297023965        9.7759808327
  O         4.8449600096        4.3322690453       15.8168648047
  O         7.4568915653        0.5599491481       12.7669875556
  O         6.1551423492        3.1588117359        1.4613740471
  O         4.7339411992        5.7024893661        7.0956048029
  O         4.2114122313        6.1788465446       12.8220844053
  O         7.3026138083        1.2466241223        1.4397505348
  O         5.8116754366        3.7498267492        7.0675992504
  O         5.5015921208        3.1846760276       12.8031788671
  O         8.4350722687        3.1918641039        1.2949370532
  O         6.9905782059        5.6945201923        7.2304450136
     120
 i =       92, E =     -2170.7972705605
 Ca        -0.1621158029       -0.1881770193       -0.0025657923
 Ca         2.8097214261       -0.0089563428        5.7092730491
 Ca         1.3925749306        2.5398492021       11.5478275404
 Ca        -0.2418025534       -0.0440773846        8.5339177499
 Ca         2.8932715145       -0.0657093555       14.0424107634
 Ca         1.3916365868        2.4414733243        2.8212658434
  C         0.1719883848        0.0752165341        4.2589865404
  C         2.7770864851        0.0360761824        9.9822128119
  C         1.4203687778        2.3811094766       15.6176103854
  C        -0.0027008136       -0.0012782139       12.8020038931
  C         2.7304441317        0.0181738823        1.4395635844
  C         1.3873206396        2.3753264016        7.0883109991
  O         1.0879397899       -0.7217604647        4.2262498394
  O         3.9157671107       -0.5798191923       10.0510009770
  O         2.5169172192        1.7252948020       15.6035790500
  O        -0.0680305097        1.2635070708        4.2961790745
  O         2.7851467264        1.3141759167        9.9930568126
  O         1.4802272214        3.6768229915       15.5771887336
  O         3.2432110431        1.8666682064        4.2385874417
  O         1.6851963394       -0.6828917864        9.8402130585
  O         0.2454463905        1.8087900476       15.7492357855
  O         2.9422024721       -2.0533909913       12.8317665227
  O         1.5992056617        0.6737452598        1.3402885416
  O         0.2580586724        2.9940276412        6.9995921954
  O        -0.3048745238        3.5748427406       12.7595355586
  O         2.6788945037       -1.2658618577        1.5432577730
  O         1.3839209318        1.0629316213        7.1801099247
  O         1.0184884619        0.5844472864       12.7765141585
  O         3.8427040671        0.6550412308        1.3119921136
  O         2.5027481631        3.0099641329        7.2038179572
 Ca         3.9107498970       -1.9740873935        0.0084169006
 Ca         6.8876060247       -1.9047348366        5.5389738439
 Ca         5.5955501403        0.5779922459       11.2354260281
 Ca         3.5858559550       -2.0910118472        8.5908445773
 Ca         7.3859662884       -1.6756070806       13.9442571894
 Ca         5.4465011822        0.5404201941        2.7699017789
  C         3.9747080462       -2.6840172191        4.3052563742
  C         6.6443683583       -1.7648308451        9.3085960884
  C         5.3674850161        0.5724619844       15.5382658387
  C         4.1471608283       -2.5863760538       12.8440159908
  C         6.9175883469       -1.5503885029        0.6477176112
  C         5.4739700474        0.6894183635        7.0195973932
  O         6.0624582361       -3.4312196760        4.1520824433
  O         8.9151149593       -3.1050185723        9.9198373469
  O         7.5930921004       -0.5277452447       15.7160265016
  O         3.7596737756       -0.5437297738        3.9580293183
  O         6.5839959209       -0.5495724544        9.6860990805
  O         5.1531373752        1.7692972936       15.2208561935
  O         7.7732178482       -0.3444155665        4.3947956018
  O         5.8314077132       -2.6121853385        9.9351758674
  O         4.4687874667       -0.2570794501       15.8145479935
  O         7.1841828836       -4.2435663886       12.3291289745
  O         5.8071883499       -0.9923443665        1.1004512130
  O         4.4681001606        1.4035742262        6.7864377235
  O         4.1893086696        1.3286257681       12.4633004762
  O         6.8547721333       -4.2734976147        1.4431311397
  O         5.3505184636       -1.8703260249        7.0968020439
  O         5.2612060086       -1.6221216156       12.9711245409
  O         8.0515750206       -1.3442744195        1.2055842137
  O         6.6502759069        0.9741642389        7.1338666383
 Ca        -0.0232367566        4.1558554786       -0.0651226646
 Ca         3.1932746907        4.4594314422        5.7555099711
 Ca         2.2394183355        7.2364908368       11.6506086462
 Ca         0.2384035378        4.3896119718        8.5414864821
 Ca         3.3039944932        4.5560479616       14.3518320649
 Ca         1.7967258769        6.9255512702        2.9905256142
  C        -0.3264765545        4.7859646986        4.2241522119
  C         3.1779928609        4.3618652427       10.0533905903
  C         1.7943024126        6.6276235520       16.2901641772
  C        -0.1650497658        4.8848945104       12.7578291361
  C         3.3338272987        4.3911558318        1.5167658685
  C         2.1250836741        6.7723860434        7.8842323290
  O         1.4122346333        3.5179919220        4.5775530351
  O         4.1074658551        3.5793243959       10.3703712248
  O         2.8161984743        5.9752090995       15.8982204407
  O         0.0520613558        6.9720348389        4.3704628180
  O         3.3388549466        6.8364905445        9.8827367787
  O         1.7689571861        9.2713786002       15.6631062604
  O         3.5900465974        6.9070142075        4.1409677703
  O         2.0097261106        3.9963838764        9.7768630879
  O         0.6471692072        6.3518323609       15.6756574844
  O         3.2354652298        2.9558411200       13.1283676132
  O         1.0806880140        5.5810391916        1.3994972602
  O        -0.2835087719        8.0624455526        7.0811601961
  O        -0.0826545141        8.3427460699       13.2665280787
  O         3.4534387970        3.1628640726        1.7533510575
  O         2.0519638835        5.5371650562        7.4335946068
  O         1.2249258385        5.3699167229       12.6122693912
  O         4.1663919033        5.2694500614        1.3961422684
  O         2.8651697965        7.6505526223        7.3230211221
 Ca         4.4211281718        2.5203235315        0.0035366205
 Ca         7.3848159351        2.6934888511        5.5510796534
 Ca         5.7456766839        5.1390443939       11.5391896228
 Ca         4.3913107552        2.5740613539        8.5258655110
 Ca         7.3224955883        2.4079594913       14.0524832991
 Ca         6.0175564316        5.0582928553        2.9717743897
  C         4.3526077433        2.5083601481        4.2625451626
  C         7.3506875874        2.5888016034        9.8717905659
  C         5.9150801005        5.0756338308       15.7183616203
  C         4.3597133507        2.5193027132       12.7975305387
  C         7.3117935083        2.5279029295        1.3992777231
  C         5.8467921373        5.0660292722        7.1317880022
  O         5.4849424205        1.8829830882        4.4291991841
  O         8.4386479890        1.8685465531        9.8398916483
  O         7.0572707142        4.4353378376       15.6056338953
  O         4.3886229522        3.8037601392        4.1211287433
  O         7.3645583444        3.8976909959        9.9867307576
  O         5.8255995877        6.3782927914       15.7434588943
  O         7.3738607123        4.2526416689        4.2437345028
  O         6.1771544701        2.0332337384        9.7733880591
  O         4.8498345741        4.3336267796       15.8191262474
  O         7.4558755440        0.5568867879       12.7665059717
  O         6.1581155887        3.1600151084        1.4611715415
  O         4.7362612211        5.7053974029        7.0948355756
  O         4.2081697099        6.1794520460       12.8221452791
  O         7.3059197793        1.2472536761        1.4406355845
  O         5.8138428467        3.7515411464        7.0677847664
  O         5.5002345750        3.1842485380       12.8036326837
  O         8.4391140498        3.1921197038        1.2946634598
  O         6.9940233955        5.6950892146        7.2302163048
     120
 i =       93, E =     -2170.8278656636
 Ca        -0.1664130922       -0.1933699796       -0.0031801864
 Ca         2.8103649819       -0.0105319461        5.7083767088
 Ca         1.3921890411        2.5402821554       11.5495035996
 Ca        -0.2484515818       -0.0450284931        8.5343032279
 Ca         2.8932128674       -0.0661595626       14.0402384982
 Ca         1.3901351128        2.4428433266        2.8225718575
  C         0.1743858585        0.0756695951        4.2587436069
  C         2.7749689935        0.0369604010        9.9827258854
  C         1.4200071431        2.3783878225       15.6175767800
  C        -0.0037875065       -0.0019066686       12.8022827228
  C         2.7253170972        0.0183005958        1.4389553553
  C         1.3852415115        2.3711263870        7.0884965547
  O         1.0869905502       -0.7231292885        4.2256730062
  O         3.9139844572       -0.5782218568       10.0542755645
  O         2.5149037624        1.7197076028       15.6036203040
  O        -0.0700181764        1.2624740414        4.2969010758
  O         2.7807317648        1.3146900301        9.9931439039
  O         1.4809204538        3.6741179842       15.5751939595
  O         3.2451211897        1.8677121029        4.2381986131
  O         1.6838865044       -0.6834536653        9.8374071811
  O         0.2437067252        1.8083743884       15.7517780659
  O         2.9384688973       -2.0598285891       12.8326018738
  O         1.5938401404        0.6731616153        1.3386019079
  O         0.2556453496        2.9902976302        6.9972645387
  O        -0.3123231740        3.5748688553       12.7591706660
  O         2.6738787795       -1.2656761708        1.5445075123
  O         1.3807012591        1.0585098831        7.1814590832
  O         1.0179127958        0.5834698324       12.7750000444
  O         3.8373983989        0.6548577345        1.3089949652
  O         2.5003874877        3.0064506814        7.2069063168
 Ca         3.9080779195       -1.9705457563        0.0070584194
 Ca         6.8825117801       -1.8963834406        5.5424260807
 Ca         5.5988429802        0.5802877655       11.2369278006
 Ca         3.5738505604       -2.0906526917        8.5914232349
 Ca         7.3888064960       -1.6634839822       13.9475841036
 Ca         5.4436750255        0.5434951118        2.7701558810
  C         3.9770159258       -2.6843211392        4.3054567964
  C         6.6352895745       -1.7569892031        9.3035004050
  C         5.3676075726        0.5778400341       15.5327399777
  C         4.1440794541       -2.5863313067       12.8437860768
  C         6.9123815541       -1.5374517162        0.6398071372
  C         5.4706195743        0.6906755410        7.0163720438
  O         6.0629972516       -3.4394570744        4.1540401959
  O         8.9185239380       -3.1062289845        9.9181874567
  O         7.5965796705       -0.5234714533       15.7226184018
  O         3.7584095616       -0.5340618009        3.9484903869
  O         6.5827125192       -0.5431222945        9.6839930034
  O         5.1498708154        1.7723924780       15.2094653682
  O         7.7769395787       -0.3431327125        4.3911564023
  O         5.8294513158       -2.6061209214        9.9286627508
  O         4.4717854664       -0.2523094411       15.8178913050
  O         7.1825627558       -4.2433288286       12.3229290575
  O         5.8056941665       -0.9850766884        1.0974938544
  O         4.4649942350        1.4078691983        6.7794649663
  O         4.1855695654        1.3290999988       12.4545154146
  O         6.8549748309       -4.2748594081        1.4425370260
  O         5.3391095852       -1.8774649095        7.0999273357
  O         5.2603579488       -1.6217522397       12.9702228932
  O         8.0480500856       -1.3386214607        1.1971292536
  O         6.6459259078        0.9725722786        7.1320432695
 Ca        -0.0298681395        4.1452796190       -0.0661067111
 Ca         3.1941610589        4.4560364525        5.7554175554
 Ca         2.2513961938        7.2334429945       11.6473819100
 Ca         0.2398915158        4.3861406080        8.5434213205
 Ca         3.3076063414        4.5577490564       14.3497825195
 Ca         1.8014959219        6.9169869151        2.9874306902
  C        -0.3242501621        4.7881780025        4.2238316195
  C         3.1819492163        4.3600465217       10.0565318740
  C         1.7980743466        6.6140680215       16.2955284269
  C        -0.1665348399        4.8821118416       12.7560475397
  C         3.3330966832        4.3859255828        1.5210493221
  C         2.1327773935        6.7647675167        7.8910299326
  O         1.4194996910        3.5100742387        4.5870266537
  O         4.1085478012        3.5750477985       10.3823409198
  O         2.8231097193        5.9714125985       15.9014830825
  O         0.0444237067        6.9778786830        4.3680848031
  O         3.3457707865        6.8375658075        9.8778406992
  O         1.7684316818        9.2746803565       15.6658594632
  O         3.5931274640        6.9099365052        4.1446803951
  O         2.0157512227        3.9954975141        9.7743917961
  O         0.6537014706        6.3481895326       15.6814294911
  O         3.2334702653        2.9517225914       13.1375374516
  O         1.0762127414        5.5785624995        1.3928367316
  O        -0.2857505855        8.0616564871        7.0807251942
  O        -0.0831778756        8.3417108936       13.2723327457
  O         3.4560626986        3.1585076880        1.7600585563
  O         2.0575120171        5.5329579913        7.4380090101
  O         1.2252028166        5.3688948323       12.6151972805
  O         4.1621744509        5.2669523240        1.3971904466
  O         2.8691358259        7.6440588106        7.3303333001
 Ca         4.4236977813        2.5200378434        0.0031710246
 Ca         7.3905234572        2.6945599723        5.5510857957
 Ca         5.7464595264        5.1424994306       11.5435099202
 Ca         4.3923939256        2.5766081591        8.5261522973
 Ca         7.3258997985        2.4070345037       14.0479273395
 Ca         6.0213142784        5.0628360621        2.9718185888
  C         4.3564045992        2.5100589597        4.2626033242
  C         7.3545239768        2.5918748022        9.8691733141
  C         5.9195666890        5.0775222061       15.7208544792
  C         4.3573125108        2.5181853447       12.7976411212
  C         7.3147050819        2.5283849192        1.3992752587
  C         5.8485906101        5.0679057975        7.1317618348
  O         5.4865483842        1.8838005434        4.4336601777
  O         8.4419973406        1.8708959466        9.8367182260
  O         7.0637479519        4.4400463306       15.6052425740
  O         4.3907663181        3.8050937723        4.1168579622
  O         7.3715655339        3.9012499350        9.9869699576
  O         5.8283912379        6.3801230518       15.7467829896
  O         7.3720858404        4.2513865014        4.2431748429
  O         6.1809052180        2.0370737112        9.7706962964
  O         4.8550221000        4.3347205339       15.8217851476
  O         7.4546485649        0.5535690539       12.7658553058
  O         6.1613626451        3.1611486566        1.4609486800
  O         4.7391361960        5.7082771158        7.0938980649
  O         4.2046714776        6.1802180698       12.8226574974
  O         7.3094093319        1.2480074636        1.4415072594
  O         5.8161063265        3.7534632262        7.0678526484
  O         5.4989651989        3.1839021040       12.8042076962
  O         8.4433787298        3.1925264823        1.2935294551
  O         6.9979192345        5.6958316751        7.2306805291
     120
 i =       94, E =     -2170.8576365725
 Ca        -0.1706552881       -0.1984529270       -0.0039876333
 Ca         2.8111755654       -0.0122404594        5.7068947820
 Ca         1.3916291865        2.5406223323       11.5514016430
 Ca        -0.2546413895       -0.0456162419        8.5350091318
 Ca         2.8930796961       -0.0669970627       14.0384408854
 Ca         1.3889084894        2.4445751162        2.8237211534
  C         0.1772256345        0.0770592389        4.2583445545
  C         2.7730186725        0.0376710858        9.9833014765
  C         1.4196949393        2.3756899814       15.6175590019
  C        -0.0039194385       -0.0019941665       12.8030146078
  C         2.7202245338        0.0185474076        1.4381594115
  C         1.3829806575        2.3669590284        7.0887728043
  O         1.0852687999       -0.7248636438        4.2249443029
  O         3.9126586244       -0.5768979777       10.0571240664
  O         2.5129166979        1.7139549783       15.6038406336
  O        -0.0720132364        1.2610265132        4.2976937850
  O         2.7763303952        1.3152285762        9.9930828888
  O         1.4819521974        3.6717095913       15.5736499146
  O         3.2474518056        1.8689699166        4.2380401091
  O         1.6826006534       -0.6840016271        9.8347454565
  O         0.2420340955        1.8081241714       15.7541784530
  O         2.9338421271       -2.0649383059       12.8331797082
  O         1.5883064914        0.6723076289        1.3371201665
  O         0.2527502328        2.9864234470        6.9952862971
  O        -0.3188875899        3.5732189438       12.7581296732
  O         2.6693784326       -1.2652576113        1.5451364988
  O         1.3768828359        1.0542831513        7.1828305816
  O         1.0170330457        0.5824034999       12.7734436078
  O         3.8316513376        0.6548084399        1.3064294416
  O         2.4982558998        3.0025581418        7.2100260136
 Ca         3.9056080843       -1.9674254211        0.0054445697
 Ca         6.8773218061       -1.8874840035        5.5457705690
 Ca         5.6024621169        0.5824057405       11.2393209842
 Ca         3.5620056829       -2.0908158990        8.5926896840
 Ca         7.3905534268       -1.6514030445       13.9513401312
 Ca         5.4405447677        0.5463014860        2.7705345481
  C         3.9787852371       -2.6842998932        4.3054187082
  C         6.6252481406       -1.7454068387        9.2972500791
  C         5.3676799370        0.5822115716       15.5282056187
  C         4.1427334998       -2.5892915421       12.8448851539
  C         6.9093168650       -1.5258813708        0.6331583481
  C         5.4643706536        0.6925265214        7.0106201618
  O         6.0637215983       -3.4471013754        4.1569531173
  O         8.9205415605       -3.1092739268        9.9152003208
  O         7.6000917122       -0.5181371175       15.7301378635
  O         3.7565316950       -0.5266592041        3.9405768045
  O         6.5830599475       -0.5351246327        9.6793830203
  O         5.1470387910        1.7749775230       15.1967626198
  O         7.7800273253       -0.3426665165        4.3875641451
  O         5.8303986295       -2.5985171398        9.9208518838
  O         4.4743560944       -0.2474478576       15.8207426348
  O         7.1814553227       -4.2441886774       12.3174307321
  O         5.8041047989       -0.9794395378        1.0946920823
  O         4.4624852260        1.4110758866        6.7737820227
  O         4.1816522638        1.3288242425       12.4468045066
  O         6.8548216231       -4.2763114960        1.4419023740
  O         5.3332253267       -1.8805351816        7.1066262394
  O         5.2596548195       -1.6208646773       12.9669128985
  O         8.0446079233       -1.3322118649        1.1889003845
  O         6.6423927861        0.9694430760        7.1312754577
 Ca        -0.0359894748        4.1355473358       -0.0675958643
 Ca         3.1946601117        4.4522148359        5.7543677702
 Ca         2.2625664395        7.2284238094       11.6441359807
 Ca         0.2408856605        4.3821595431        8.5449494797
 Ca         3.3114378910        4.5600092482       14.3477186520
 Ca         1.8063724352        6.9081459158        2.9832604267
  C        -0.3207770652        4.7905220230        4.2241142449
  C         3.1867681148        4.3570989411       10.0634792631
  C         1.8004148160        6.6017816524       16.3012834976
  C        -0.1697451946        4.8825610651       12.7565277257
  C         3.3318319208        4.3813466027        1.5250294959
  C         2.1416893917        6.7511089734        7.8986629304
  O         1.4244576230        3.5021073639        4.5954314458
  O         4.1098195553        3.5712224662       10.3948482666
  O         2.8269723064        5.9674869763       15.9038010344
  O         0.0367097509        6.9842578862        4.3656221977
  O         3.3494791806        6.8366226070        9.8696172706
  O         1.7684625866        9.2783562331       15.6684098624
  O         3.5952444245        6.9131606238        4.1486007320
  O         2.0214000023        3.9963441079        9.7700520910
  O         0.6590283844        6.3436359072       15.6871027998
  O         3.2299342124        2.9471527721       13.1461320143
  O         1.0702190352        5.5746846971        1.3866883984
  O        -0.2861627737        8.0623293881        7.0815411767
  O        -0.0847796267        8.3415737706       13.2775984856
  O         3.4581666109        3.1548569381        1.7657539891
  O         2.0617235459        5.5275847743        7.4397178117
  O         1.2254296455        5.3679845094       12.6169724257
  O         4.1587569053        5.2653271570        1.3986294063
  O         2.8707679787        7.6378890746        7.3393259287
 Ca         4.4261679356        2.5196196024        0.0026127238
 Ca         7.3962461109        2.6954960098        5.5510164353
 Ca         5.7478145776        5.1459214018       11.5484129259
 Ca         4.3934371138        2.5790853950        8.5267226356
 Ca         7.3295249345        2.4063104933       14.0434623683
 Ca         6.0246782830        5.0674479562        2.9712909274
  C         4.3576549540        2.5111647258        4.2626445180
  C         7.3583425663        2.5953766880        9.8666809460
  C         5.9241664670        5.0793224494       15.7233112721
  C         4.3547139716        2.5166746493       12.7978948942
  C         7.3177153621        2.5287684434        1.3993191949
  C         5.8509310169        5.0698228051        7.1316487151
  O         5.4884249751        1.8844105115        4.4379974635
  O         8.4450399439        1.8733019204        9.8334601729
  O         7.0703020166        4.4447571707       15.6052378946
  O         4.3928452809        3.8061768395        4.1126224854
  O         7.3787152237        3.9047369112        9.9869507091
  O         5.8312139468        6.3818175506       15.7497600694
  O         7.3710846581        4.2502335784        4.2429554538
  O         6.1843625412        2.0408185027        9.7683807537
  O         4.8599465870        4.3357484105       15.8237534715
  O         7.4535688623        0.5504861578       12.7653431572
  O         6.1648213012        3.1624911905        1.4606300793
  O         4.7417371067        5.7112506594        7.0929851381
  O         4.2013681589        6.1807235352       12.8227290916
  O         7.3127319551        1.2487274375        1.4425226349
  O         5.8184019589        3.7553457493        7.0681516888
  O         5.4973168614        3.1831695621       12.8048049332
  O         8.4473094150        3.1930870057        1.2922312652
  O         7.0014278853        5.6964837285        7.2311054542
     120
 i =       95, E =     -2170.8863595307
 Ca        -0.1749361374       -0.2034881200       -0.0046884692
 Ca         2.8120129747       -0.0139326885        5.7057892475
 Ca         1.3912053495        2.5409033290       11.5529614789
 Ca        -0.2611738375       -0.0465489621        8.5355093396
 Ca         2.8928458566       -0.0674462434       14.0364228777
 Ca         1.3874251832        2.4462309706        2.8251192480
  C         0.1798080126        0.0777747714        4.2580204238
  C         2.7709804280        0.0384660862        9.9838045040
  C         1.4194018851        2.3729918326       15.6175245349
  C        -0.0051831680       -0.0027195887       12.8038161339
  C         2.7147519619        0.0187953133        1.4373291229
  C         1.3805591655        2.3628701460        7.0890723401
  O         1.0838726705       -0.7265016103        4.2242151868
  O         3.9110265351       -0.5753756743       10.0601620676
  O         2.5108648923        1.7082016577       15.6040067075
  O        -0.0741974637        1.2597069408        4.2982756132
  O         2.7715947883        1.3158054180        9.9930529214
  O         1.4827806547        3.6690540743       15.5717065866
  O         3.2493118604        1.8699392250        4.2376330187
  O         1.6813808062       -0.6845898774        9.8321614248
  O         0.2403471286        1.8078523900       15.7564603960
  O         2.9303248427       -2.0712740695       12.8340322317
  O         1.5824006970        0.6719338705        1.3356221386
  O         0.2498951954        2.9824959994        6.9931285964
  O        -0.3262146956        3.5733684750       12.7576918905
  O         2.6641564692       -1.2648018082        1.5459869377
  O         1.3731131342        1.0503919559        7.1840334237
  O         1.0162799592        0.5812843974       12.7717184213
  O         3.8259048557        0.6545471220        1.3038318727
  O         2.4956059301        2.9986172614        7.2131337317
 Ca         3.9029726056       -1.9639427765        0.0040001541
 Ca         6.8716820696       -1.8787207137        5.5493856633
 Ca         5.6062749197        0.5846458963       11.2410012140
 Ca         3.5499426874       -2.0904226159        8.5937185787
 Ca         7.3928787527       -1.6390167891       13.9548779911
 Ca         5.4376784156        0.5495278766        2.7707047206
  C         3.9806928872       -2.6849607539        4.3056610894
  C         6.6161473210       -1.7385124105        9.2920626812
  C         5.3678145256        0.5874645732       15.5230074714
  C         4.1400296341       -2.5895926780       12.8448023873
  C         6.9053539900       -1.5133908095        0.6258881021
  C         5.4608595546        0.6937534351        7.0072216565
  O         6.0643161455       -3.4565164027        4.1591438010
  O         8.9245371206       -3.1110193219        9.9137722930
  O         7.6040924706       -0.5122834901       15.7376230840
  O         3.7559004931       -0.5169335777        3.9324458141
  O         6.5825939536       -0.5301766874        9.6765023123
  O         5.1440326304        1.7781409408       15.1839346720
  O         7.7833021454       -0.3417257343        4.3836606448
  O         5.8276882881       -2.5927680975        9.9153417472
  O         4.4770413898       -0.2427127864       15.8236008829
  O         7.1803032005       -4.2447241452       12.3118849584
  O         5.8027936155       -0.9731045772        1.0920994604
  O         4.4599125496        1.4151080314        6.7678855383
  O         4.1773436496        1.3272725219       12.4384820716
  O         6.8548059632       -4.2781663000        1.4414686216
  O         5.3239654974       -1.8847252438        7.1115783606
  O         5.2585155348       -1.6202606447       12.9655250380
  O         8.0407849338       -1.3257993135        1.1803412975
  O         6.6386921161        0.9678058369        7.1296017012
 Ca        -0.0423128947        4.1250841605       -0.0689571712
 Ca         3.1955874216        4.4485506726        5.7541027180
 Ca         2.2743519089        7.2246240308       11.6408715243
 Ca         0.2422536601        4.3784878933        8.5467920970
 Ca         3.3153149064        4.5621136549       14.3455463174
 Ca         1.8111384583        6.8991136231        2.9799856602
  C        -0.3183314909        4.7929819126        4.2237945762
  C         3.1909464142        4.3550684657       10.0669764656
  C         1.8032407551        6.5885374887       16.3065261207
  C        -0.1713700881        4.8802820721       12.7551345747
  C         3.3311163300        4.3765689157        1.5290954318
  C         2.1498560709        6.7440651193        7.9051675651
  O         1.4322581990        3.4940595331        4.6037165938
  O         4.1110430194        3.5671106039       10.4080628022
  O         2.8325636655        5.9645193566       15.9068615800
  O         0.0271163755        6.9918824998        4.3638241106
  O         3.3567631994        6.8365278318        9.8631444771
  O         1.7681565230        9.2825760425       15.6707831640
  O         3.5979947235        6.9160357907        4.1523392109
  O         2.0271559699        3.9953968530        9.7678061704
  O         0.6645241306        6.3391318961       15.6919133688
  O         3.2270361542        2.9421241392       13.1563610410
  O         1.0643538506        5.5708460043        1.3823866209
  O        -0.2890045429        8.0616879797        7.0810988948
  O        -0.0858684957        8.3414324893       13.2833166941
  O         3.4613305046        3.1510261904        1.7719629824
  O         2.0665906908        5.5242843382        7.4436016879
  O         1.2256417083        5.3667205762       12.6198761529
  O         4.1550254976        5.2632811771        1.3996108219
  O         2.8750802274        7.6315893356        7.3468421313
 Ca         4.4288201798        2.5191950142        0.0020467483
 Ca         7.4018657492        2.6965942495        5.5510754325
 Ca         5.7487430240        5.1493890852       11.5528892199
 Ca         4.3944701544        2.5817641027        8.5272200221
 Ca         7.3330232374        2.4054414082       14.0388368372
 Ca         6.0285184139        5.0720621777        2.9711723363
  C         4.3611307222        2.5127300507        4.2626641609
  C         7.3622795492        2.5987469782        9.8640806372
  C         5.9288788215        5.0811867404       15.7257783966
  C         4.3515620515        2.5152198888       12.7981367933
  C         7.3209014698        2.5293303523        1.3993274286
  C         5.8530200994        5.0718006426        7.1315656577
  O         5.4901686082        1.8853445909        4.4420002623
  O         8.4483537098        1.8757953730        9.8303802731
  O         7.0769973864        4.4493056498       15.6051313749
  O         4.3951204614        3.8072031640        4.1082599393
  O         7.3859494845        3.9086142541        9.9870310943
  O         5.8340494531        6.3835858116       15.7526612066
  O         7.3693516162        4.2489167201        4.2423833723
  O         6.1878881953        2.0449361495        9.7660527513
  O         4.8652283708        4.3364895356       15.8260169023
  O         7.4522558112        0.5472306404       12.7646499071
  O         6.1684604226        3.1637463336        1.4603274883
  O         4.7448798681        5.7141655797        7.0918914456
  O         4.1978807277        6.1813343662       12.8232210156
  O         7.3162718177        1.2496089054        1.4435394913
  O         5.8207872638        3.7574124790        7.0683103231
  O         5.4956161170        3.1825026533       12.8055073058
  O         8.4509653242        3.1936599334        1.2902297235
  O         7.0050160157        5.6972618853        7.2322403036
     120
 i =       96, E =     -2170.9144691693
 Ca        -0.1789843075       -0.2083245522       -0.0055088172
 Ca         2.8129079797       -0.0156939265        5.7044296414
 Ca         1.3906719238        2.5410995907       11.5545588238
 Ca        -0.2673504953       -0.0472574927        8.5361857175
 Ca         2.8924959575       -0.0680701684       14.0346276211
 Ca         1.3860464048        2.4481351958        2.8264285717
  C         0.1825412984        0.0788670694        4.2576191197
  C         2.7690462592        0.0392118833        9.9843259445
  C         1.4191681144        2.3703440355       15.6175044999
  C        -0.0062427075       -0.0033320788       12.8050009254
  C         2.7091293792        0.0191200740        1.4363425290
  C         1.3779410848        2.3588559304        7.0894408370
  O         1.0822510022       -0.7282342354        4.2234861397
  O         3.9094793859       -0.5738629693       10.0629196095
  O         2.5087610176        1.7024824058       15.6043116959
  O        -0.0764186708        1.2583230132        4.2988531131
  O         2.7667936442        1.3164457200        9.9928257243
  O         1.4837075183        3.6664730023       15.5698914453
  O         3.2513782194        1.8709411450        4.2372762827
  O         1.6802336162       -0.6851520002        9.8296977387
  O         0.2387452133        1.8077212171       15.7585821717
  O         2.9265267803       -2.0766235743       12.8348269859
  O         1.5763766301        0.6718194775        1.3343343307
  O         0.2467698650        2.9785672204        6.9911304409
  O        -0.3327399908        3.5727073942       12.7568801321
  O         2.6587338418       -1.2642814489        1.5466390069
  O         1.3692930808        1.0465469936        7.1851568325
  O         1.0151063252        0.5799372525       12.7700347983
  O         3.8201031565        0.6542475662        1.3013198073
  O         2.4927910528        2.9944914060        7.2161952010
 Ca         3.9004797007       -1.9607323218        0.0024461357
 Ca         6.8658209410       -1.8697031257        5.5529366148
 Ca         5.6104362124        0.5867128827       11.2430661836
 Ca         3.5380544946       -2.0903225622        8.5952359105
 Ca         7.3945073497       -1.6264604479       13.9588466756
 Ca         5.4347836479        0.5526189936        2.7708995194
  C         3.9822183787       -2.6854224334        4.3058367926
  C         6.6063986901       -1.7300232831        9.2860736445
  C         5.3679413351        0.5922600656       15.5181672435
  C         4.1382092674       -2.5912976102       12.8453010778
  C         6.9021622041       -1.5019212463        0.6193001158
  C         5.4562155133        0.6951280611        7.0027110736
  O         6.0647963629       -3.4662869697        4.1613813074
  O         8.9280906881       -3.1138144749        9.9118310435
  O         7.6089805260       -0.5050887455       15.7443806901
  O         3.7545695125       -0.5079414238        3.9263279168
  O         6.5832209983       -0.5250892427        9.6727619077
  O         5.1418491584        1.7810136381       15.1714242390
  O         7.7862200060       -0.3411445009        4.3798128489
  O         5.8259948679       -2.5864797688        9.9094348398
  O         4.4796141478       -0.2379707451       15.8261681183
  O         7.1797641593       -4.2462655923       12.3063280997
  O         5.8013659623       -0.9676850351        1.0900719443
  O         4.4579305106        1.4188111554        6.7626831361
  O         4.1710713254        1.3267565801       12.4280787343
  O         6.8547002707       -4.2802306415        1.4410937946
  O         5.3171265733       -1.8875532894        7.1176090609
  O         5.2574690788       -1.6193807563       12.9629738782
  O         8.0367535405       -1.3193699362        1.1729256688
  O         6.6353687978        0.9653660547        7.1285721626
 Ca        -0.0484256190        4.1150065337       -0.0706823593
 Ca         3.1962845937        4.4447511821        5.7533913455
 Ca         2.2858000486        7.2196463239       11.6371877175
 Ca         0.2433561824        4.3746424345        8.5484554025
 Ca         3.3193005104        4.5646391468       14.3433240663
 Ca         1.8158822388        6.8898641081        2.9763038086
  C        -0.3150916703        4.7955559283        4.2237024951
  C         3.1954712201        4.3525953328       10.0722350843
  C         1.8052680785        6.5757090572       16.3116374540
  C        -0.1737820264        4.8795769823       12.7548117911
  C         3.3301384187        4.3723072388        1.5329901004
  C         2.1581705258        6.7343580216        7.9121058138
  O         1.4395108338        3.4858426776        4.6118295053
  O         4.1126323387        3.5636435191       10.4205151259
  O         2.8364411373        5.9621024668       15.9089622481
  O         0.0170175159        6.9998354276        4.3612249219
  O         3.3640666399        6.8357483979        9.8548985849
  O         1.7680592429        9.2872587226       15.6729253944
  O         3.6002826272        6.9190354484        4.1560273997
  O         2.0327519660        3.9952628330        9.7648107971
  O         0.6688755942        6.3340846311       15.6968127671
  O         3.2251118354        2.9359891239       13.1673813120
  O         1.0577990127        5.5662166085        1.3787806687
  O        -0.2911632430        8.0619291503        7.0812500727
  O        -0.0872243729        8.3419575324       13.2898972243
  O         3.4643626780        3.1474143544        1.7781344680
  O         2.0708138395        5.5208394167        7.4457039681
  O         1.2258777715        5.3654908393       12.6223337862
  O         4.1516747118        5.2617788333        1.4005540440
  O         2.8779960015        7.6253166173        7.3545773618
 Ca         4.4314658358        2.5186451872        0.0012963301
 Ca         7.4075644611        2.6977166229        5.5512351405
 Ca         5.7499925300        5.1528151841       11.5576358917
 Ca         4.3954391077        2.5844955787        8.5279673982
 Ca         7.3366338216        2.4047303345       14.0342487173
 Ca         6.0322095126        5.0767783250        2.9707036734
  C         4.3635314182        2.5140335542        4.2626317849
  C         7.3662099473        2.6024117130        9.8615705724
  C         5.9337034229        5.0829437643       15.7281821266
  C         4.3480861691        2.5130235657       12.7983834145
  C         7.3240727052        2.5298652902        1.3993355599
  C         5.8553237177        5.0737623718        7.1314432156
  O         5.4921389315        1.8861867766        4.4457519701
  O         8.4516515110        1.8783875066        9.8273716605
  O         7.0834060689        4.4535583200       15.6052395359
  O         4.3975105157        3.8081456224        4.1041261477
  O         7.3928185867        3.9123373206        9.9869315152
  O         5.8369489968        6.3852008665       15.7552235745
  O         7.3679357915        4.2475977317        4.2419533883
  O         6.1912168534        2.0491713405        9.7641778723
  O         4.8704654146        4.3370450310       15.8276823251
  O         7.4509989290        0.5441359180       12.7640128369
  O         6.1722160510        3.1650904357        1.4599673058
  O         4.7480511258        5.7171366189        7.0907284610
  O         4.1945181269        6.1817894508       12.8235254453
  O         7.3198016868        1.2505215912        1.4446813019
  O         5.8232130496        3.7594731027        7.0685926640
  O         5.4934084245        3.1815837748       12.8062112710
  O         8.4540636909        3.1941889344        1.2881002686
  O         7.0081327651        5.6979599145        7.2335293815
     120
 i =       97, E =     -2170.9416077534
 Ca        -0.1828897269       -0.2131147931       -0.0063267916
 Ca         2.8137746491       -0.0174253188        5.7033922196
 Ca         1.3902044458        2.5411601093       11.5559430629
 Ca        -0.2735413497       -0.0480257579        8.5367928335
 Ca         2.8920065614       -0.0684810874       14.0328059054
 Ca         1.3845565832        2.4501062657        2.8278403229
  C         0.1852485321        0.0798084905        4.2572549225
  C         2.7670394419        0.0400737753        9.9847965844
  C         1.4189323946        2.3677069288       15.6174744852
  C        -0.0079121850       -0.0042895423       12.8063708469
  C         2.7033100765        0.0194753111        1.4352897444
  C         1.3752181732        2.3548718735        7.0898412438
  O         1.0808062237       -0.7298677818        4.2228295628
  O         3.9077385113       -0.5721758642       10.0656862275
  O         2.5065863099        1.6968636005       15.6046267878
  O        -0.0787653072        1.2570556733        4.2993492659
  O         2.7618174048        1.3171389084        9.9925389463
  O         1.4845094684        3.6637494497       15.5678398573
  O         3.2533656424        1.8718100485        4.2367392212
  O         1.6791688420       -0.6857081219        9.8273059703
  O         0.2371789680        1.8076395444       15.7605864771
  O         2.9232421166       -2.0822370857       12.8357124741
  O         1.5702694370        0.6722156290        1.3331106898
  O         0.2436309359        2.9747460938        6.9890890090
  O        -0.3393380265        3.5727356346       12.7562874094
  O         2.6526529894       -1.2639139902        1.5474781833
  O         1.3657888823        1.0427848074        7.1861520855
  O         1.0137869631        0.5784091846       12.7683861758
  O         3.8144999368        0.6537431586        1.2986724542
  O         2.4896165007        2.9904363791        7.2191630864
 Ca         3.8979370034       -1.9573757892        0.0010173802
 Ca         6.8595972578       -1.8607533142        5.5565200274
 Ca         5.6147493212        0.5888053838       11.2448818142
 Ca         3.5261672879       -2.0900587921        8.5967273503
 Ca         7.3962699884       -1.6136539626       13.9626590351
 Ca         5.4320907955        0.5559379094        2.7709712660
  C         3.9836276000       -2.6863398981        4.3061792177
  C         6.5969506812       -1.7237396608        9.2810394457
  C         5.3681199839        0.5971991388       15.5131503080
  C         4.1359392713       -2.5918912488       12.8452819362
  C         6.8986153873       -1.4904091639        0.6125084651
  C         5.4527056618        0.6961974232        6.9993373587
  O         6.0652082373       -3.4775047271        4.1632532213
  O         8.9326772819       -3.1161467261        9.9106006089
  O         7.6142384940       -0.4973880092       15.7497239345
  O         3.7536830246       -0.4970111808        3.9199307311
  O         6.5840766264       -0.5216762704        9.6690906937
  O         5.1396090457        1.7839103454       15.1597263268
  O         7.7891841866       -0.3403147072        4.3759948407
  O         5.8225515193       -2.5810676464        9.9046755305
  O         4.4823304941       -0.2332790035       15.8286398586
  O         7.1794493330       -4.2475758152       12.2998974891
  O         5.7998425108       -0.9618564352        1.0884934944
  O         4.4561204371        1.4230507292        6.7572162722
  O         4.1650344064        1.3284655770       12.4165431127
  O         6.8546807733       -4.2826395316        1.4408689650
  O         5.3087207146       -1.8910028254        7.1226570746
  O         5.2562246640       -1.6185061410       12.9611598475
  O         8.0328522050       -1.3130988089        1.1659507300
  O         6.6322255076        0.9635543675        7.1273490213
 Ca        -0.0546465653        4.1047364794       -0.0724178543
 Ca         3.1972056016        4.4410187066        5.7530158049
 Ca         2.2976532465        7.2149558125       11.6334186116
 Ca         0.2446121200        4.3709551103        8.5502077641
 Ca         3.3233141522        4.5671843421       14.3410201507
 Ca         1.8205062713        6.8804708026        2.9730504802
  C        -0.3124779658        4.7982647833        4.2232739558
  C         3.1996491111        4.3505943721       10.0759617144
  C         1.8072508893        6.5628017610       16.3164327217
  C        -0.1754906091        4.8778651510       12.7537125179
  C         3.3294578156        4.3679995230        1.5368462243
  C         2.1658627845        6.7276289273        7.9184665298
  O         1.4484707490        3.4787000282        4.6205726611
  O         4.1140202403        3.5602214797       10.4324630913
  O         2.8408804963        5.9605615039       15.9107554564
  O         0.0066019626        7.0077271326        4.3580327430
  O         3.3733161224        6.8360632747        9.8488420125
  O         1.7679448863        9.2923327362       15.6748742083
  O         3.6028304719        6.9218878230        4.1594651125
  O         2.0383349002        3.9944659686        9.7627659060
  O         0.6728087967        6.3288830865       15.7013631901
  O         3.2240778276        2.9299378900       13.1787256582
  O         1.0512895002        5.5613861819        1.3755657723
  O        -0.2945360226        8.0616083806        7.0808556178
  O        -0.0872152400        8.3421431281       13.2975835469
  O         3.4673635558        3.1434928053        1.7849256718
  O         2.0755579948        5.5185034288        7.4484841275
  O         1.2262085133        5.3639900881       12.6252991248
  O         4.1482046722        5.2601733471        1.4011011872
  O         2.8819703180        7.6191253767        7.3610396591
 Ca         4.4341826964        2.5180830452        0.0005612143
 Ca         7.4133795419        2.6990050532        5.5514823522
 Ca         5.7510719911        5.1562177864       11.5621882626
 Ca         4.3963727782        2.5873372179        8.5287001417
 Ca         7.3401694819        2.4039940968       14.0296090329
 Ca         6.0361692739        5.0815293152        2.9703853597
  C         4.3667998863        2.5155073426        4.2625531070
  C         7.3701582352        2.6060631242        9.8590764998
  C         5.9385568362        5.0846480105       15.7305245421
  C         4.3446983334        2.5105681864       12.7984659831
  C         7.3272133203        2.5304642739        1.3993138642
  C         5.8575313769        5.0756957803        7.1313475095
  O         5.4941646588        1.8871424581        4.4492413482
  O         8.4552107927        1.8810769382        9.8244864979
  O         7.0897508436        4.4575733596       15.6052850397
  O         4.4000849366        3.8090619401        4.1001655189
  O         7.3994546621        3.9161497618        9.9868454943
  O         5.8399200178        6.3867584125       15.7576024799
  O         7.3662043877        4.2461786892        4.2413557464
  O         6.1945929681        2.0537324386        9.7625936317
  O         4.8760130673        4.3373804615       15.8291882697
  O         7.4496070167        0.5410030444       12.7632590475
  O         6.1759821767        3.1663561286        1.4596025198
  O         4.7515230162        5.7201274468        7.0894221557
  O         4.1910860804        6.1822489972       12.8240232225
  O         7.3234604644        1.2515187736        1.4458699873
  O         5.8256583008        3.7615950965        7.0688257084
  O         5.4909463307        3.1805770934       12.8069338025
  O         8.4568453357        3.1946861198        1.2857088160
  O         7.0110624206        5.6986802378        7.2351354365
     120
 i =       98, E =     -2170.9680351291
 Ca        -0.1866109779       -0.2178601819       -0.0072735048
 Ca         2.8146714879       -0.0192275492        5.7023354258
 Ca         1.3896759787        2.5410696003       11.5572850893
 Ca        -0.2795303343       -0.0486012662        8.5375301339
 Ca         2.8914007897       -0.0689296980       14.0311113047
 Ca         1.3830671674        2.4523513511        2.8293458038
  C         0.1879771257        0.0809577312        4.2568728559
  C         2.7650441694        0.0409829873        9.9852365870
  C         1.4187023650        2.3651151304       15.6174467683
  C        -0.0097309118       -0.0053376430       12.8079625800
  C         2.6973411839        0.0198637983        1.4341427515
  C         1.3723139035        2.3508672514        7.0902927494
  O         1.0792692249       -0.7315579387        4.2222293160
  O         3.9060504984       -0.5704183212       10.0682422206
  O         2.5042846018        1.6912713293       15.6050414680
  O        -0.0811602568        1.2557480880        4.2998414206
  O         2.7567033574        1.3179956408        9.9921703657
  O         1.4853278878        3.6610413811       15.5657837189
  O         3.2554561635        1.8726961022        4.2361868602
  O         1.6781988279       -0.6862043588        9.8249984655
  O         0.2356661769        1.8076857920       15.7624431861
  O         2.9197096348       -2.0871384129       12.8365107443
  O         1.5641022992        0.6730282608        1.3320468258
  O         0.2403524301        2.9709445233        6.9871549686
  O        -0.3454031915        3.5721945562       12.7555551711
  O         2.6461041545       -1.2638539312        1.5483293891
  O         1.3625744751        1.0389921789        7.1870756194
  O         1.0120771789        0.5766014388       12.7667749244
  O         3.8089707506        0.6530617406        1.2959261803
  O         2.4862723856        2.9863473658        7.2220402727
 Ca         3.8954318392       -1.9541001196       -0.0004214821
 Ca         6.8530172960       -1.8516777263        5.5599236704
 Ca         5.6194067348        0.5906968435       11.2469103391
 Ca         3.5143651559       -2.0899921746        8.5986208936
 Ca         7.3975053641       -1.6006189155       13.9664963366
 Ca         5.4294916155        0.5592857564        2.7710009811
  C         3.9845907163       -2.6870207518        4.3065134120
  C         6.5874425917       -1.7174528250        9.2755342811
  C         5.3683857137        0.6019461186       15.5083074500
  C         4.1342375542       -2.5932480174       12.8454879845
  C         6.8955520176       -1.4794477671        0.6061916405
  C         5.4487020636        0.6974144022        6.9956102441
  O         6.0654120943       -3.4888635262        4.1655690442
  O         8.9373191509       -3.1189609125        9.9092318538
  O         7.6199136092       -0.4886425329       15.7543964416
  O         3.7539335711       -0.4854250266        3.9121632639
  O         6.5851744118       -0.5169851312        9.6639174209
  O         5.1376871516        1.7863723375       15.1484034709
  O         7.7918867163       -0.3396302604        4.3723758589
  O         5.8191083218       -2.5756251188        9.9000073024
  O         4.4851424465       -0.2286884570       15.8309363048
  O         7.1796884973       -4.2483054149       12.2925291420
  O         5.7979843469       -0.9558602674        1.0871655312
  O         4.4544762062        1.4272917438        6.7515099752
  O         4.1593312498        1.3309299356       12.4051885040
  O         6.8546965524       -4.2854403224        1.4407639341
  O         5.3014164864       -1.8939998445        7.1280614139
  O         5.2550401897       -1.6172337936       12.9586471798
  O         8.0290086519       -1.3068054751        1.1597030405
  O         6.6293116639        0.9613168294        7.1266795780
 Ca        -0.0608521543        4.0946658499       -0.0744850917
 Ca         3.1981197562        4.4372734058        5.7525366470
 Ca         2.3093993346        7.2095182567       11.6295345318
 Ca         0.2457628405        4.3671659960        8.5518652104
 Ca         3.3273988584        4.5700220540       14.3385513475
 Ca         1.8250642219        6.8707889858        2.9697268471
  C        -0.3095530833        4.8008087804        4.2228475775
  C         3.2040549323        4.3484251642       10.0804353142
  C         1.8082693954        6.5505760690       16.3211757616
  C        -0.1775520719        4.8771006384       12.7531030150
  C         3.3287294397        4.3637714167        1.5405628879
  C         2.1736287486        6.7197857386        7.9250318652
  O         1.4568355732        3.4726482768        4.6294573580
  O         4.1152727280        3.5572054146       10.4439963317
  O         2.8453548055        5.9602256579       15.9114335490
  O        -0.0034381004        7.0149824845        4.3544743406
  O         3.3828843477        6.8363561809        9.8433267795
  O         1.7680060811        9.2978867580       15.6766106235
  O         3.6051058220        6.9247984738        4.1627096517
  O         2.0437809639        3.9942456253        9.7604626308
  O         0.6758298344        6.3231583322       15.7059698125
  O         3.2229720088        2.9239867629       13.1898682536
  O         1.0447842505        5.5561546385        1.3721646200
  O        -0.2979899783        8.0618287286        7.0807369755
  O        -0.0863180818        8.3422260019       13.3049787766
  O         3.4694602515        3.1396412638        1.7917776765
  O         2.0808758628        5.5161032901        7.4504916401
  O         1.2267844826        5.3622917372       12.6281769083
  O         4.1447129085        5.2587547145        1.4013391921
  O         2.8854006099        7.6132244129        7.3671329372
 Ca         4.4368960087        2.5174596143       -0.0002352634
 Ca         7.4193974509        2.7003758897        5.5517855676
 Ca         5.7523351426        5.1595712034       11.5668884659
 Ca         4.3972551417        2.5902426002        8.5295666128
 Ca         7.3437618146        2.4033897656       14.0249467559
 Ca         6.0402015461        5.0863974305        2.9699211831
  C         4.3696905466        2.5168946345        4.2624281416
  C         7.3741557127        2.6099255303        9.8567001263
  C         5.9435462626        5.0862212620       15.7327476670
  C         4.3413516982        2.5083275533       12.7986264949
  C         7.3302823553        2.5310144151        1.3992980096
  C         5.8597870319        5.0776096580        7.1312235639
  O         5.4963293742        1.8881272078        4.4524904173
  O         8.4589214441        1.8839746698        9.8215363236
  O         7.0960837814        4.4614290075       15.6054125548
  O         4.4027957100        3.8098919611        4.0964858646
  O         7.4058686816        3.9199616516        9.9866471396
  O         5.8430297215        6.3881463460       15.7596310386
  O         7.3645709641        4.2446942059        4.2408357585
  O         6.1980302209        2.0587315065        9.7615202811
  O         4.8819857343        4.3375211986       15.8301622305
  O         7.4482338056        0.5379343863       12.7624614274
  O         6.1797302313        3.1676060239        1.4591934966
  O         4.7552187109        5.7232166848        7.0880203942
  O         4.1876915695        6.1826528456       12.8244780178
  O         7.3272044685        1.2525777120        1.4471672977
  O         5.8281004643        3.7637051709        7.0691208040
  O         5.4881612108        3.1793223238       12.8076596478
  O         8.4591423355        3.1951413405        1.2833199403
  O         7.0135578522        5.6993520734        7.2367638689
     120
 i =       99, E =     -2170.9938846182
 Ca        -0.1901896035       -0.2225585450       -0.0082957384
 Ca         2.8156597019       -0.0211115821        5.7011661932
 Ca         1.3891523942        2.5407866707       11.5585154210
 Ca        -0.2854617854       -0.0491076706        8.5383135140
 Ca         2.8907093582       -0.0692545903       14.0294148320
 Ca         1.3814979393        2.4547798463        2.8310833515
  C         0.1906881567        0.0820634784        4.2565114108
  C         2.7630402089        0.0420058812        9.9856423873
  C         1.4184376658        2.3625672077       15.6173996635
  C        -0.0119220475       -0.0066017770       12.8097019738
  C         2.6912507404        0.0202163997        1.4329707515
  C         1.3692861827        2.3468482567        7.0907756724
  O         1.0777301444       -0.7332548328        4.2217181321
  O         3.9043746129       -0.5685175241       10.0706616138
  O         2.5018332498        1.6856978766       15.6054976018
  O        -0.0836106761        1.2544119719        4.3002965404
  O         2.7514501669        1.3189878403        9.9918390388
  O         1.4860958573        3.6582920840       15.5636348408
  O         3.2575732237        1.8736101347        4.2356373731
  O         1.6773385905       -0.6866271094        9.8227556907
  O         0.2341795976        1.8078564227       15.7641455261
  O         2.9162793899       -2.0919611532       12.8371654406
  O         1.5578772422        0.6742112553        1.3311117864
  O         0.2370882118        2.9671575934        6.9852809467
  O        -0.3513554979        3.5717753067       12.7549622453
  O         2.6390705540       -1.2642851428        1.5493832893
  O         1.3598151524        1.0351721373        7.1879403176
  O         1.0101689703        0.5745787749       12.7652054519
  O         3.8036330047        0.6521796253        1.2930030300
  O         2.4827829267        2.9822821878        7.2248346586
 Ca         3.8928637511       -1.9507362894       -0.0017386941
 Ca         6.8461458496       -1.8427118126        5.5631891906
 Ca         5.6243473941        0.5924435827       11.2488743035
 Ca         3.5027045897       -2.0899298737        8.6007839158
 Ca         7.3985566582       -1.5873264136       13.9701454454
 Ca         5.4271537816        0.5628116777        2.7708714050
  C         3.9852687304       -2.6876204482        4.3068335141
  C         6.5781035380       -1.7118869698        9.2701509717
  C         5.3687234079        0.6066662877       15.5034547668
  C         4.1324032265       -2.5941146878       12.8455412173
  C         6.8924930725       -1.4686333292        0.6002129422
  C         5.4449173271        0.6987745489        6.9922918021
  O         6.0654491578       -3.4997002782        4.1681022197
  O         8.9425410252       -3.1216789754        9.9081867780
  O         7.6257593745       -0.4795206591       15.7590094780
  O         3.7559903559       -0.4745467421        3.9038400236
  O         6.5854717551       -0.5130860664        9.6590343834
  O         5.1359271215        1.7886828871       15.1370306969
  O         7.7943530545       -0.3389263062        4.3689531388
  O         5.8147230817       -2.5705445460        9.8959553936
  O         4.4882135624       -0.2242805347       15.8330970223
  O         7.1800280530       -4.2479906591       12.2851624212
  O         5.7960037585       -0.9491735689        1.0851917203
  O         4.4525108350        1.4313743211        6.7453081087
  O         4.1537092608        1.3330091240       12.3945155154
  O         6.8547083404       -4.2887319617        1.4408003478
  O         5.2938731557       -1.8973611769        7.1333099377
  O         5.2538103652       -1.6159070065       12.9560777968
  O         8.0252907768       -1.3006814102        1.1539839775
  O         6.6263124671        0.9589408373        7.1264049007
 Ca        -0.0670763927        4.0847440240       -0.0767437929
 Ca         3.1992105059        4.4336263295        5.7522596191
 Ca         2.3212374169        7.2039402606       11.6256439674
 Ca         0.2469637476        4.3633763777        8.5535020659
 Ca         3.3315266535        4.5730580248       14.3359659141
 Ca         1.8294328185        6.8609033080        2.9666649423
  C        -0.3068443202        4.8032401826        4.2222973508
  C         3.2083810639        4.3463959298       10.0845784833
  C         1.8088864447        6.5387304320       16.3255400428
  C        -0.1792573928        4.8759701749       12.7523220507
  C         3.3281278269        4.3594028301        1.5441437356
  C         2.1813645502        6.7127985776        7.9311864976
  O         1.4647737771        3.4673615489        4.6390106160
  O         4.1164030300        3.5544857890       10.4557684386
  O         2.8523181952        5.9606149796       15.9120925053
  O        -0.0136191952        7.0216658958        4.3510827689
  O         3.3932828806        6.8368751319        9.8387680855
  O         1.7681715284        9.3038948751       15.6781460289
  O         3.6073011394        6.9276231867        4.1657320958
  O         2.0491490677        3.9941563399        9.7585088134
  O         0.6785161236        6.3170678401       15.7105165346
  O         3.2215833471        2.9182482260       13.2008327208
  O         1.0388386979        5.5510392797        1.3687574142
  O        -0.3022161267        8.0621269558        7.0804929705
  O        -0.0858799694        8.3420974610       13.3122827100
  O         3.4711374534        3.1358412025        1.7984625873
  O         2.0872997001        5.5133005075        7.4530028115
  O         1.2275348726        5.3603532104       12.6313601751
  O         4.1408215001        5.2571979000        1.4011381279
  O         2.8890081194        7.6075863156        7.3723568134
 Ca         4.4396058732        2.5168247044       -0.0009877569
 Ca         7.4255591946        2.7018901051        5.5520979492
 Ca         5.7535791360        5.1628825782       11.5715563786
 Ca         4.3980952752        2.5931981559        8.5304486052
 Ca         7.3473276467        2.4028231779       14.0202456476
 Ca         6.0444688040        5.0913196759        2.9695315433
  C         4.3728178419        2.5182930645        4.2622790253
  C         7.3782338525        2.6138905260        9.8544294700
  C         5.9486780068        5.0877159170       15.7348214908
  C         4.3379295319        2.5063065761       12.7988546877
  C         7.3332412553        2.5315188702        1.3992979240
  C         5.8619950595        5.0794770008        7.1310698042
  O         5.4985879976        1.8892674406        4.4555214583
  O         8.4629245104        1.8870884170        9.8184129069
  O         7.1026975864        4.4652623528       15.6055067498
  O         4.4056213641        3.8106795523        4.0930631752
  O         7.4122888231        3.9239784887        9.9864269750
  O         5.8463557546        6.3894241432       15.7613586699
  O         7.3628116183        4.2431101523        4.2403042637
  O         6.2017947320        2.0643409302        9.7606610512
  O         4.8886484790        4.3375763017       15.8310169720
  O         7.4468265532        0.5348783070       12.7615788762
  O         6.1833529381        3.1687530645        1.4587581712
  O         4.7591790051        5.7263851150        7.0865496632
  O         4.1842696633        6.1830475953       12.8250163700
  O         7.3310887696        1.2537050337        1.4485163459
  O         5.8304809251        3.7657984579        7.0694199702
  O         5.4852180242        3.1778752676       12.8084303216
  O         8.4611292893        3.1955972426        1.2809245533
  O         7.0157733581        5.7000591345        7.2383720359
     120
 i =      100, E =     -2171.0194475640
 Ca        -0.1936205266       -0.2271445726       -0.0093914868
 Ca         2.8167259462       -0.0230658918        5.6998281452
 Ca         1.3886177981        2.5404232721       11.5597583526
 Ca        -0.2911357018       -0.0494390800        8.5391529693
 Ca         2.8899749094       -0.0696386737       14.0278770939
 Ca         1.3799952564        2.4573987367        2.8328465750
  C         0.1935790956        0.0834642539        4.2561315570
  C         2.7611488199        0.0430344863        9.9860471164
  C         1.4181639655        2.3601119572       15.6173356901
  C        -0.0141661923       -0.0079061734       12.8115200092
  C         2.6852023324        0.0205244888        1.4317543232
  C         1.3662330765        2.3428789950        7.0913239767
  O         1.0759060997       -0.7351137157        4.2212300016
  O         3.9028163879       -0.5665921911       10.0728528239
  O         2.4993209446        1.6801332381       15.6060067463
  O        -0.0861441604        1.2529260847        4.3007679386
  O         2.7461473563        1.3200740231        9.9914491713
  O         1.4869043904        3.6555901230       15.5615083924
  O         3.2597391689        1.8745349008        4.2351055352
  O         1.6765571765       -0.6869786617        9.8206036216
  O         0.2327141095        1.8081551584       15.7657079002
  O         2.9126039547       -2.0962231735       12.8376167684
  O         1.5517437080        0.6754275770        1.3303674002
  O         0.2338141583        2.9632880902        6.9835965113
  O        -0.3568229985        3.5708229197       12.7542473233
  O         2.6320699670       -1.2649065981        1.5504460880
  O         1.3573439959        1.0312771676        7.1888103350
  O         1.0081958695        0.5725085369       12.7637271286
  O         3.7984209569        0.6512808382        1.2900704754
  O         2.4794035038        2.9781081596        7.2275417667
 Ca         3.8903860162       -1.9474985119       -0.0030253194
 Ca         6.8393018844       -1.8336901811        5.5664242542
 Ca         5.6293391066        0.5940629424       11.2511328643
 Ca         3.4913602176       -2.0900257939        8.6031854696
 Ca         7.3991834464       -1.5740456429       13.9739064067
 Ca         5.4250068001        0.5663274979        2.7706390939
  C         3.9854026720       -2.6883239801        4.3071277729
  C         6.5684818638       -1.7055951741        9.2648226832
  C         5.3690454812        0.6110653787       15.4989549774
  C         4.1310545371       -2.5955776379       12.8460017127
  C         6.8899352174       -1.4584092586        0.5944800600
  C         5.4406012023        0.7003420703        6.9886221996
  O         6.0656519683       -3.5102092466        4.1708191075
  O         8.9473977227       -3.1247849100        9.9068519335
  O         7.6314957837       -0.4704395914       15.7635571786
  O         3.7591908941       -0.4650001919        3.8961791963
  O         6.5878725565       -0.5070596163        9.6500897153
  O         5.1346638697        1.7907655193       15.1252892321
  O         7.7965658420       -0.3384114024        4.3658554148
  O         5.8112021897       -2.5649932603        9.8916951124
  O         4.4913469896       -0.2200208119       15.8350320365
  O         7.1801700925       -4.2478564177       12.2778675508
  O         5.7941881622       -0.9427186195        1.0826248228
  O         4.4503457472        1.4347969664        6.7392190376
  O         4.1478545260        1.3347985902       12.3841748208
  O         6.8544376567       -4.2923141026        1.4408673448
  O         5.2873966796       -1.9003015286        7.1389719111
  O         5.2526324567       -1.6144272941       12.9526800941
  O         8.0217194223       -1.2946859652        1.1489635608
  O         6.6233000745        0.9559308582        7.1267256635
 Ca        -0.0729499433        4.0753343465       -0.0792358975
 Ca         3.2003389168        4.4299616745        5.7518245192
 Ca         2.3327124577        7.1977032610       11.6217221912
 Ca         0.2480259081        4.3595195031        8.5549597111
 Ca         3.3356707655        4.5762467322       14.3333498579
 Ca         1.8336887773        6.8510530435        2.9633477620
  C        -0.3043212342        4.8055771577        4.2218257450
  C         3.2126639961        4.3440450838       10.0897682822
  C         1.8094103855        6.5273450346       16.3300179142
  C        -0.1812334689        4.8756063096       12.7522404064
  C         3.3274478935        4.3551948661        1.5474727743
  C         2.1893390881        6.7049057836        7.9372036474
  O         1.4724450668        3.4625503443        4.6491684892
  O         4.1177899147        3.5521858178       10.4677164364
  O         2.8597986697        5.9602650107       15.9134322243
  O        -0.0242827998        7.0285328796        4.3476336335
  O         3.4029227264        6.8371363876        9.8335980797
  O         1.7685682425        9.3100165985       15.6794892844
  O         3.6092295587        6.9305469754        4.1685901267
  O         2.0544006892        3.9948989120        9.7561614133
  O         0.6809458771        6.3107248031       15.7151280978
  O         3.2199688406        2.9126477087       13.2115518175
  O         1.0328482814        5.5457958980        1.3653774930
  O        -0.3062054009        8.0627456239        7.0807009453
  O        -0.0857660636        8.3416275986       13.3198955082
  O         3.4724229636        3.1322204710        1.8046070869
  O         2.0935965305        5.5093018413        7.4555908118
  O         1.2282327229        5.3584444126       12.6342553881
  O         4.1367275641        5.2557146151        1.4008889179
  O         2.8917795859        7.6020586805        7.3775404177
 Ca         4.4422613320        2.5161629375       -0.0017772569
 Ca         7.4317292750        2.7034489546        5.5524023463
 Ca         5.7549991909        5.1661040619       11.5763246503
 Ca         4.3989083776        2.5960940030        8.5313682827
 Ca         7.3508884028        2.4023594594       14.0156501277
 Ca         6.0487227022        5.0962076528        2.9690289971
  C         4.3752375214        2.5195331898        4.2621101208
  C         7.3823417754        2.6180421138        9.8522935876
  C         5.9539236538        5.0891183546       15.7367522644
  C         4.3343521031        2.5041334756       12.7991476005
  C         7.3360880613        2.5319721896        1.3993028542
  C         5.8642831853        5.0813011638        7.1308940112
  O         5.5009363994        1.8905352396        4.4584028709
  O         8.4670587971        1.8902066471        9.8151913726
  O         7.1094565193        4.4691084637       15.6056845981
  O         4.4084599656        3.8113993749        4.0898889658
  O         7.4186958825        3.9280057273        9.9861448006
  O         5.8499318385        6.3906928543       15.7628458114
  O         7.3611930873        4.2414987801        4.2398329435
  O         6.2057666320        2.0700812854        9.7598408926
  O         4.8955313218        4.3377608887       15.8318195764
  O         7.4454894980        0.5319259575       12.7606726905
  O         6.1868232915        3.1698450822        1.4582947045
  O         4.7630911608        5.7295090128        7.0851121958
  O         4.1809497562        6.1833984164       12.8254300872
  O         7.3349253470        1.2548384084        1.4499070600
  O         5.8327543999        3.7678040738        7.0697825959
  O         5.4821240873        3.1761415698       12.8092007142
  O         8.4628167131        3.1960475215        1.2786064937
  O         7.0176036808        5.7007594672        7.2398458579
     120
 i =      101, E =     -2171.0441795442
 Ca        -0.1969046159       -0.2316501434       -0.0105480539
 Ca         2.8178739269       -0.0251177995        5.6983317823
 Ca         1.3881026808        2.5398951609       11.5608177292
 Ca        -0.2967517235       -0.0497658007        8.5400482739
 Ca         2.8890794343       -0.0698631726       14.0263348913
 Ca         1.3783522886        2.4602713025        2.8350974919
  C         0.1961702507        0.0845828498        4.2557886276
  C         2.7592594248        0.0441698838        9.9863818615
  C         1.4178409734        2.3577326876       15.6172521050
  C        -0.0166012083       -0.0093200312       12.8134300440
  C         2.6790315615        0.0207123747        1.4305358976
  C         1.3631224460        2.3389185769        7.0919150276
  O         1.0742086954       -0.7368780620        4.2208167494
  O         3.9012140340       -0.5646054720       10.0749286001
  O         2.4966684856        1.6744152228       15.6065773963
  O        -0.0885819483        1.2515018957        4.3011571891
  O         2.7407540203        1.3213072749        9.9909862190
  O         1.4876408364        3.6528642237       15.5592571984
  O         3.2618157553        1.8753413169        4.2345437999
  O         1.6759168822       -0.6872244084        9.8184774362
  O         0.2312177254        1.8086219462       15.7671232283
  O         2.9089474792       -2.1006778320       12.8379272863
  O         1.5456521076        0.6766797664        1.3298237376
  O         0.2307122180        2.9594051394        6.9820345974
  O        -0.3624532071        3.5700257850       12.7538724596
  O         2.6251104574       -1.2657171176        1.5515555563
  O         1.3554045107        1.0271897435        7.1896710276
  O         1.0059635610        0.5702083873       12.7622551602
  O         3.7935744642        0.6503602491        1.2870679673
  O         2.4760670678        2.9739823901        7.2303357726
 Ca         3.8878796487       -1.9442358378       -0.0041480881
 Ca         6.8322787872       -1.8249636818        5.5698237134
 Ca         5.6347180199        0.5953528910       11.2531156265
 Ca         3.4802877173       -2.0899722940        8.6058888523
 Ca         7.3995695130       -1.5607719039       13.9776026934
 Ca         5.4233726142        0.5699349012        2.7702031585
  C         3.9851700682       -2.6888437079        4.3073425542
  C         6.5590316884       -1.7003573406        9.2592566027
  C         5.3693948783        0.6154270611       15.4939932967
  C         4.1295839633       -2.5966620289       12.8460517589
  C         6.8872464262       -1.4482545818        0.5890399529
  C         5.4366326704        0.7018915082        6.9853052129
  O         6.0654518793       -3.5201560702        4.1734200557
  O         8.9528180642       -3.1275313473        9.9059899151
  O         7.6364338271       -0.4620431526       15.7678121897
  O         3.7631487466       -0.4551775728        3.8882775674
  O         6.5888232995       -0.4986420431        9.6443377089
  O         5.1334082351        1.7928150608       15.1136842732
  O         7.7984616987       -0.3380908827        4.3628227531
  O         5.8066149152       -2.5598356035        9.8878626185
  O         4.4949545563       -0.2161151804       15.8370116740
  O         7.1801082876       -4.2473526277       12.2704182927
  O         5.7928261670       -0.9366029630        1.0792552006
  O         4.4481099672        1.4374847227        6.7333164149
  O         4.1417391529        1.3362611094       12.3734332090
  O         6.8541193949       -4.2963723412        1.4408404822
  O         5.2802827057       -1.9034216953        7.1440648356
  O         5.2515231067       -1.6130116960       12.9493537602
  O         8.0187050588       -1.2890768543        1.1443148130
  O         6.6196058849        0.9522619519        7.1272069249
 Ca        -0.0786650742        4.0660065195       -0.0820445459
 Ca         3.2016065525        4.4266297949        5.7517938806
 Ca         2.3440671858        7.1915606072       11.6175633856
 Ca         0.2491704169        4.3558471794        8.5564623083
 Ca         3.3397866573        4.5797506932       14.3306036135
 Ca         1.8377629804        6.8411963649        2.9602667457
  C        -0.3018269097        4.8076570725        4.2212109417
  C         3.2166553349        4.3420894890       10.0944073882
  C         1.8100878133        6.5159148807       16.3338303341
  C        -0.1829341881        4.8748987743       12.7517713745
  C         3.3267341687        4.3509592259        1.5511542635
  C         2.1970965724        6.6977842450        7.9428416274
  O         1.4821841081        3.4567904480        4.6584244463
  O         4.1189444215        3.5500952585       10.4794685835
  O         2.8675988172        5.9596076957       15.9166778641
  O        -0.0350579283        7.0358704075        4.3437527261
  O         3.4133526014        6.8375313214        9.8291827916
  O         1.7688411213        9.3162347679       15.6808075607
  O         3.6109701527        6.9334173667        4.1715144416
  O         2.0596106669        3.9956990106        9.7544160529
  O         0.6838858975        6.3046612738       15.7197585559
  O         3.2183789661        2.9078304283       13.2226591402
  O         1.0272845615        5.5408743387        1.3619296455
  O        -0.3109861696        8.0633242677        7.0808593417
  O        -0.0851707163        8.3409620076       13.3272575545
  O         3.4735919939        3.1287631992        1.8101667788
  O         2.0991183178        5.5047012188        7.4587254688
  O         1.2290266450        5.3565630473       12.6379007081
  O         4.1316486542        5.2540235161        1.4005025445
  O         2.8950706122        7.5970816943        7.3818809302
 Ca         4.4449292478        2.5154775577       -0.0026118908
 Ca         7.4379777475        2.7050483765        5.5527870850
 Ca         5.7563937779        5.1692671873       11.5809520632
 Ca         4.3996317332        2.5990603041        8.5323342852
 Ca         7.3544128423        2.4019913088       14.0109891729
 Ca         6.0531496751        5.1011612672        2.9686257001
  C         4.3783959975        2.5209576216        4.2619207230
  C         7.3866787171        2.6223021998        9.8502289195
  C         5.9594117974        5.0905204116       15.7385362562
  C         4.3302261522        2.5016185546       12.7993426962
  C         7.3387969166        2.5324124430        1.3993448765
  C         5.8664194357        5.0830790235        7.1306647493
  O         5.5033360366        1.8921092022        4.4611380100
  O         8.4713561316        1.8934482302        9.8117415686
  O         7.1167039451        4.4732319693       15.6059157881
  O         4.4113362054        3.8121407446        4.0869372260
  O         7.4254798881        3.9322852086        9.9858314909
  O         5.8539698956        6.3920850941       15.7642958138
  O         7.3593354360        4.2397293042        4.2393190927
  O         6.2100632461        2.0757784297        9.7587109919
  O         4.9025274219        4.3381816435       15.8330478887
  O         7.4441355471        0.5289654978       12.7597441308
  O         6.1901010482        3.1707955856        1.4577619208
  O         4.7671074418        5.7325958502        7.0836598395
  O         4.1775993609        6.1838296517       12.8259524348
  O         7.3388720045        1.2560065252        1.4512867848
  O         5.8349345509        3.7697265993        7.0701682238
  O         5.4788146955        3.1742020113       12.8099717665
  O         8.4643843364        3.1964433710        1.2762928252
  O         7.0193342517        5.7015231957        7.2412054028
     120
 i =      102, E =     -2171.0679386092
 Ca        -0.2000936397       -0.2361309782       -0.0117880401
 Ca         2.8190830983       -0.0273181145        5.6965810907
 Ca         1.3875686707        2.5392582971       11.5618452639
 Ca        -0.3022121847       -0.0499438620        8.5410052897
 Ca         2.8881198868       -0.0701068943       14.0249152380
 Ca         1.3766743970        2.4634386245        2.8375289643
  C         0.1990395161        0.0859235623        4.2554724248
  C         2.7574425707        0.0454246725        9.9866949530
  C         1.4174960297        2.3554148486       15.6171184855
  C        -0.0191377932       -0.0107983920       12.8154767605
  C         2.6728783500        0.0208780102        1.4292445614
  C         1.3601029180        2.3348583720        7.0926082291
  O         1.0721615505       -0.7386985633        4.2204774528
  O         3.8996479588       -0.5625547959       10.0768868491
  O         2.4938800113        1.6683720994       15.6072368123
  O        -0.0910627663        1.2500278725        4.3015235663
  O         2.7353227462        1.3226736926        9.9904091942
  O         1.4884643481        3.6500517573       15.5570131936
  O         3.2640980002        1.8760720318        4.2339542871
  O         1.6753555623       -0.6873878718        9.8163257292
  O         0.2295834809        1.8093303185       15.7684109315
  O         2.9050823875       -2.1051043719       12.8380738175
  O         1.5396629700        0.6777653348        1.3295508464
  O         0.2275537461        2.9556204279        6.9807922106
  O        -0.3680618280        3.5689539280       12.7535282328
  O         2.6183607843       -1.2664483001        1.5525339525
  O         1.3538942210        1.0226286367        7.1906241300
  O         1.0034929497        0.5677034487       12.7609090742
  O         3.7890911763        0.6495996937        1.2840466535
  O         2.4729590040        2.9697530185        7.2331686293
 Ca         3.8853260942       -1.9409214435       -0.0051519930
 Ca         6.8249582215       -1.8159934926        5.5732539588
 Ca         5.6401964681        0.5967466419       11.2553678530
 Ca         3.4692977293       -2.0899412464        8.6089931494
 Ca         7.3994899217       -1.5472355553       13.9813911797
 Ca         5.4221653362        0.5737095530        2.7694822153
  C         3.9844414355       -2.6896538224        4.3074250757
  C         6.5495539194       -1.6935672705        9.2547780839
  C         5.3697981402        0.6195351766       15.4890503283
  C         4.1281295638       -2.5978612212       12.8462499307
  C         6.8852002366       -1.4387128835        0.5835043665
  C         5.4323161473        0.7033909893        6.9816471429
  O         6.0654480387       -3.5302737307        4.1762554882
  O         8.9581016534       -3.1304046691        9.9051371784
  O         7.6401355070       -0.4543094141       15.7711526634
  O         3.7675396260       -0.4455634793        3.8808213078
  O         6.5894670003       -0.4921078680        9.6387070115
  O         5.1321018932        1.7949266499       15.1023581662
  O         7.8001054951       -0.3380081008        4.3601261533
  O         5.8027244265       -2.5536604754        9.8837700297
  O         4.4986963231       -0.2121925448       15.8389296236
  O         7.1798987481       -4.2464492768       12.2629614896
  O         5.7917692454       -0.9310628087        1.0753268604
  O         4.4453652379        1.4399273302        6.7277701033
  O         4.1359672893        1.3376572400       12.3617550015
  O         6.8531386578       -4.3010486623        1.4405427345
  O         5.2736681626       -1.9062023112        7.1492115993
  O         5.2504637105       -1.6115151752       12.9452026880
  O         8.0163315654       -1.2832836464        1.1402244910
  O         6.6151634662        0.9476455606        7.1276436191
 Ca        -0.0841997745        4.0568259248       -0.0852561876
 Ca         3.2031400079        4.4232533900        5.7517899187
 Ca         2.3553191044        7.1846116750       11.6132565923
 Ca         0.2502731951        4.3520168221        8.5578491988
 Ca         3.3440899528        4.5836062978       14.3279422516
 Ca         1.8418484376        6.8311332427        2.9568982500
  C        -0.2996601593        4.8100522235        4.2207180651
  C         3.2205516034        4.3400976684       10.0996893779
  C         1.8113022580        6.5047929857       16.3381087897
  C        -0.1847223684        4.8743162232       12.7516913288
  C         3.3258058137        4.3471826235        1.5551205909
  C         2.2050284046        6.6905822260        7.9479466330
  O         1.4927425310        3.4510943393        4.6654751885
  O         4.1202632656        3.5479977554       10.4906600372
  O         2.8734217393        5.9584822582       15.9212611471
  O        -0.0447858509        7.0439152656        4.3392173545
  O         3.4230077440        6.8376302920        9.8249622455
  O         1.7693310582        9.3225580105       15.6819114197
  O         3.6125628457        6.9364473018        4.1745818282
  O         2.0648558124        3.9971080758        9.7525273431
  O         0.6868588416        6.2982358548       15.7242276498
  O         3.2167441716        2.9038942537       13.2348236516
  O         1.0211939670        5.5359073203        1.3581435770
  O        -0.3157808168        8.0638222090        7.0816811540
  O        -0.0844812352        8.3403178224       13.3341303622
  O         3.4746383580        3.1251115595        1.8150931562
  O         2.1032897855        5.4997293826        7.4621693503
  O         1.2298284079        5.3546662996       12.6417670516
  O         4.1260862395        5.2522120958        1.4006833047
  O         2.8981756736        7.5920734509        7.3862777687
 Ca         4.4476117021        2.5147446786       -0.0035216105
 Ca         7.4443784254        2.7067161425        5.5531929073
 Ca         5.7579562613        5.1723629468       11.5857156727
 Ca         4.4003113678        2.6020558007        8.5333521272
 Ca         7.3579746400        2.4017667320       14.0063102661
 Ca         6.0577207977        5.1061894063        2.9681690019
  C         4.3812616609        2.5223515519        4.2616992849
  C         7.3912007832        2.6268291981        9.8482156994
  C         5.9652166366        5.0919213029       15.7402160899
  C         4.3252876582        2.4982644935       12.7989727312
  C         7.3413924147        2.5328349144        1.3993897724
  C         5.8686560356        5.0847929516        7.1303943472
  O         5.5059029430        1.8938367733        4.4638660172
  O         8.4756694297        1.8965590322        9.8080301491
  O         7.1242918935        4.4776998058       15.6062746165
  O         4.4141902681        3.8128570023        4.0843599090
  O         7.4326838181        3.9366602410        9.9854481555
  O         5.8585839745        6.3938601359       15.7658002959
  O         7.3574672433        4.2378215774        4.2387109267
  O         6.2145653776        2.0812427507        9.7573566360
  O         4.9093854439        4.3389110900       15.8344921594
  O         7.4428642907        0.5260226640       12.7587613543
  O         6.1931534222        3.1716386159        1.4571731354
  O         4.7709532419        5.7356151578        7.0822230141
  O         4.1742808159        6.1843334471       12.8264110095
  O         7.3428432238        1.2571768237        1.4526991361
  O         5.8369697457        3.7715319486        7.0706332919
  O         5.4751676185        3.1720233634       12.8106887914
  O         8.4658055090        3.1968677936        1.2740148570
  O         7.0207187194        5.7023433875        7.2423539014
     120
 i =      103, E =     -2171.0908329854
 Ca        -0.2031721070       -0.2405774548       -0.0131033945
 Ca         2.8203957485       -0.0296681328        5.6946040628
 Ca         1.3870160269        2.5384918861       11.5628102436
 Ca        -0.3075950083       -0.0500565760        8.5420296262
 Ca         2.8870504407       -0.0703097168       14.0235379849
 Ca         1.3748814881        2.4668030459        2.8401181611
  C         0.2017951574        0.0872732223        4.2551694651
  C         2.7556409373        0.0468020053        9.9869430934
  C         1.4171365545        2.3530738146       15.6169448021
  C        -0.0219057781       -0.0124128729       12.8176540796
  C         2.6667735131        0.0210800859        1.4279338203
  C         1.3572016777        2.3306601883        7.0933798077
  O         1.0700019187       -0.7405616159        4.2201466165
  O         3.8980601115       -0.5604281251       10.0788897591
  O         2.4910000502        1.6619178119       15.6079986698
  O        -0.0935308051        1.2486288433        4.3018626271
  O         2.7297698619        1.3241814201        9.9897495108
  O         1.4893219249        3.6472125812       15.5547440653
  O         3.2664787832        1.8766804127        4.2333373816
  O         1.6748842776       -0.6874609543        9.8140763011
  O         0.2276895523        1.8102861787       15.7696308202
  O         2.9013023588       -2.1098444031       12.8382601847
  O         1.5338070554        0.6785955496        1.3294373838
  O         0.2244383187        2.9517941378        6.9800106529
  O        -0.3739076775        3.5680609130       12.7532557819
  O         2.6119819823       -1.2668529691        1.5532510967
  O         1.3525210408        1.0174927543        7.1916061563
  O         1.0008777095        0.5650851520       12.7595374911
  O         3.7849426859        0.6490887145        1.2809207332
  O         2.4701065548        2.9654232795        7.2359682480
 Ca         3.8827838991       -1.9375658100       -0.0060925667
 Ca         6.8173674874       -1.8070452306        5.5767618954
 Ca         5.6460643367        0.5980611854       11.2575600788
 Ca         3.4584410222       -2.0899109834        8.6124681576
 Ca         7.3989595211       -1.5335854243       13.9851444876
 Ca         5.4214375825        0.5776041098        2.7684999456
  C         3.9832271510       -2.6900921480        4.3073564094
  C         6.5401535967       -1.6869870468        9.2494783246
  C         5.3702317077        0.6237067447       15.4837636150
  C         4.1264889946       -2.5988401655       12.8462880284
  C         6.8834221488       -1.4294160573        0.5781030454
  C         5.4277551225        0.7046095192        6.9776077159
  O         6.0652018650       -3.5401541441        4.1793012351
  O         8.9634457390       -3.1332338741        9.9047101835
  O         7.6412478063       -0.4462270166       15.7731202919
  O         3.7718551954       -0.4357632601        3.8741249408
  O         6.5902897472       -0.4860187895        9.6339745236
  O         5.1308976514        1.7969048475       15.0920739128
  O         7.8014789613       -0.3382416593        4.3575502241
  O         5.7988080404       -2.5475365679        9.8796645729
  O         4.5026580133       -0.2083225609       15.8410025996
  O         7.1799096796       -4.2454522958       12.2560770564
  O         5.7910221801       -0.9262103181        1.0710887044
  O         4.4424576801        1.4421638331        6.7226787029
  O         4.1306171022        1.3389532806       12.3490085484
  O         6.8516317649       -4.3061118511        1.4398515765
  O         5.2672003122       -1.9088050268        7.1540490746
  O         5.2494269334       -1.6099356344       12.9405179093
  O         8.0145173894       -1.2773239598        1.1362866619
  O         6.6102878813        0.9425840856        7.1271719740
 Ca        -0.0896687672        4.0477787540       -0.0888384524
 Ca         3.2048514067        4.4200825296        5.7520629268
 Ca         2.3665029048        7.1772557466       11.6088781922
 Ca         0.2514272934        4.3482543201        8.5592701198
 Ca         3.3485241742        4.5880001730       14.3253783340
 Ca         1.8459276452        6.8208515623        2.9534967579
  C        -0.2972865906        4.8122701590        4.2203039823
  C         3.2243210790        4.3383136504       10.1050891313
  C         1.8123081105        6.4939909089       16.3426384694
  C        -0.1863996296        4.8734209067       12.7516177662
  C         3.3246615780        4.3438603233        1.5589967502
  C         2.2125237140        6.6834914697        7.9533732860
  O         1.5044033965        3.4450583055        4.6719930749
  O         4.1215728699        3.5460628581       10.5009181484
  O         2.8789120427        5.9573290839       15.9264207388
  O        -0.0524964614        7.0520149338        4.3344252130
  O         3.4326878471        6.8368112359        9.8216351453
  O         1.7697064884        9.3288653900       15.6827643040
  O         3.6139286880        6.9394616588        4.1780039934
  O         2.0703005329        3.9987418530        9.7506191193
  O         0.6898636665        6.2917462822       15.7285890737
  O         3.2149960129        2.8987387322       13.2484781605
  O         1.0148960161        5.5308796992        1.3538586880
  O        -0.3207941470        8.0643782150        7.0828335177
  O        -0.0838624754        8.3401215518       13.3402631777
  O         3.4755513194        3.1215637431        1.8194733722
  O         2.1065456950        5.4945807375        7.4655043147
  O         1.2306547855        5.3528045742       12.6462854238
  O         4.1203722149        5.2506195502        1.4015606365
  O         2.9018126292        7.5874868967        7.3903640809
 Ca         4.4502989622        2.5139754809       -0.0044798765
 Ca         7.4509045910        2.7084011878        5.5536578499
 Ca         5.7596023509        5.1754000914       11.5905341382
 Ca         4.4009403003        2.6050871448        8.5343679852
 Ca         7.3615468074        2.4016703909       14.0015306739
 Ca         6.0624246859        5.1113035089        2.9677401642
  C         4.3844287483        2.5238045742        4.2614748999
  C         7.3959335058        2.6314527092        9.8461824356
  C         5.9713052474        5.0934534303       15.7418432887
  C         4.3215511930        2.4955686919       12.7973147894
  C         7.3438943859        2.5332744586        1.3994455516
  C         5.8707343169        5.0864632799        7.1300690783
  O         5.5084927295        1.8956944355        4.4666052554
  O         8.4797414643        1.8995552868        9.8040608900
  O         7.1318851821        4.4824576786       15.6067632313
  O         4.4169660313        3.8134796951        4.0820001837
  O         7.4401883626        3.9409996901        9.9850063021
  O         5.8635964665        6.3961297318       15.7676669594
  O         7.3555274326        4.2357626084        4.2380544480
  O         6.2190637848        2.0863760151        9.7558909063
  O         4.9159947781        4.3398425247       15.8360810046
  O         7.4416357707        0.5230506471       12.7577757618
  O         6.1960213167        3.1723698251        1.4565282012
  O         4.7746555932        5.7385197635        7.0807532901
  O         4.1709467459        6.1849425862       12.8268772972
  O         7.3468528176        1.2583201879        1.4541169430
  O         5.8389073691        3.7732318015        7.0711505443
  O         5.4711537823        3.1696075200       12.8112866646
  O         8.4671404770        3.1972952371        1.2717763589
  O         7.0219858714        5.7032630863        7.2432694414
     120
 i =      104, E =     -2171.1132227529
 Ca        -0.2061420683       -0.2449530607       -0.0144652402
 Ca         2.8217138491       -0.0321017910        5.6925377882
 Ca         1.3864868645        2.5376586750       11.5638134524
 Ca        -0.3128259150       -0.0500880683        8.5430628731
 Ca         2.8859434739       -0.0704876885       14.0222016455
 Ca         1.3730607182        2.4702491861        2.8427109269
  C         0.2046077372        0.0887411007        4.2548833392
  C         2.7538950724        0.0482847696        9.9871561531
  C         1.4168012528        2.3507453467       15.6167273343
  C        -0.0247935499       -0.0141014930       12.8199095975
  C         2.6609028916        0.0213865729        1.4265992338
  C         1.3544710106        2.3263226221        7.0942193698
  O         1.0675143801       -0.7426239857        4.2198483922
  O         3.8964774866       -0.5581801311       10.0810258419
  O         2.4880955646        1.6552262882       15.6088663523
  O        -0.0961206412        1.2472727492        4.3021746219
  O         2.7242066429        1.3257919617        9.9890628905
  O         1.4903221120        3.6444048261       15.5524382925
  O         3.2689870105        1.8772084674        4.2326874683
  O         1.6744533134       -0.6874791782        9.8117251233
  O         0.2254812236        1.8114606521       15.7708208548
  O         2.8975505009       -2.1147348255       12.8384995059
  O         1.5281254793        0.6791649683        1.3294205793
  O         0.2212753007        2.9477975928        6.9797353615
  O        -0.3798783310        3.5671839360       12.7529062268
  O         2.6061011007       -1.2668278224        1.5536895901
  O         1.3510147421        1.0119493361        7.1925043493
  O         0.9980719209        0.5624100456       12.7581033597
  O         3.7809481988        0.6488113692        1.2777527739
  O         2.4676009641        2.9609346004        7.2386503388
 Ca         3.8803302190       -1.9342200726       -0.0070160853
 Ca         6.8097686482       -1.7981393659        5.5802889067
 Ca         5.6520529918        0.5993144319       11.2597847553
 Ca         3.4477826263       -2.0899441025        8.6161716461
 Ca         7.3981064459       -1.5201449945       13.9887839018
 Ca         5.4210758230        0.5815444360        2.7672840416
  C         3.9818100712       -2.6905709041        4.3071596039
  C         6.5310274941       -1.6800257526        9.2441374869
  C         5.3707520197        0.6277938993       15.4785827351
  C         4.1249383076       -2.5998866729       12.8463465344
  C         6.8818925726       -1.4205708725        0.5726608135
  C         5.4233074394        0.7054632069        6.9734660218
  O         6.0649050448       -3.5496209573        4.1825435141
  O         8.9686357921       -3.1363025332        9.9047002528
  O         7.6420234701       -0.4333581329       15.7770549916
  O         3.7764038724       -0.4264471390        3.8681174265
  O         6.5911825424       -0.4802692788        9.6292259754
  O         5.1298978688        1.7989748550       15.0823825884
  O         7.8026819076       -0.3387338161        4.3551027972
  O         5.7952569692       -2.5413389953        9.8755159135
  O         4.5065957290       -0.2044769615       15.8431480571
  O         7.1800020535       -4.2445833781       12.2497860353
  O         5.7905306037       -0.9219073467        1.0667332168
  O         4.4393453552        1.4442997990        6.7179609944
  O         4.1251151128        1.3405736723       12.3358490698
  O         6.8495922985       -4.3112639055        1.4387779967
  O         5.2612824737       -1.9110830521        7.1583919568
  O         5.2483880834       -1.6082066777       12.9352150557
  O         8.0130290829       -1.2711600274        1.1324961815
  O         6.6055436383        0.9374809383        7.1260092254
 Ca        -0.0949889499        4.0389867768       -0.0926983032
 Ca         3.2067474072        4.4170935929        5.7524886020
 Ca         2.3774328509        7.1695667553       11.6045273284
 Ca         0.2525884313        4.3445577086        8.5606883626
 Ca         3.3529894748        4.5925823599       14.3228686108
 Ca         1.8499901047        6.8105569116        2.9500024104
  C        -0.2950068100        4.8147169795        4.2200412999
  C         3.2281099734        4.3366332395       10.1107297426
  C         1.8135414762        6.4836814939       16.3475430962
  C        -0.1880876070        4.8726318889       12.7517812070
  C         3.3231027178        4.3398499861        1.5623766385
  C         2.2197780754        6.6764852205        7.9585806571
  O         1.5159065202        3.4392365661        4.6789329226
  O         4.1231305085        3.5442988746       10.5106444626
  O         2.8833419612        5.9559723415       15.9318472317
  O        -0.0592010931        7.0610867996        4.3291310734
  O         3.4433349110        6.8345104342        9.8183394216
  O         1.7698738628        9.3352442795       15.6831366006
  O         3.6151014820        6.9423336175        4.1817458230
  O         2.0757993655        4.0005457973        9.7484523010
  O         0.6926507346        6.2850633309       15.7326626082
  O         3.2136062154        2.8918877505       13.2612666391
  O         1.0089786762        5.5257675211        1.3494422555
  O        -0.3256092119        8.0649640536        7.0843836663
  O        -0.0834565868        8.3402098856       13.3457780963
  O         3.4763250781        3.1182306087        1.8234034274
  O         2.1091819334        5.4894214849        7.4688761581
  O         1.2315108532        5.3509616360       12.6511156023
  O         4.1149327227        5.2494217662        1.4030068203
  O         2.9055212196        7.5829900445        7.3944480394
 Ca         4.4529346304        2.5132010791       -0.0054417198
 Ca         7.4574419587        2.7101219192        5.5541119882
 Ca         5.7613333278        5.1783700740       11.5953827200
 Ca         4.4015523412        2.6080671963        8.5353344774
 Ca         7.3651024860        2.4016620091       13.9967611148
 Ca         6.0671995064        5.1163579665        2.9673711248
  C         4.3874624538        2.5251903507        4.2612541959
  C         7.4006803712        2.6360628640        9.8441453600
  C         5.9774356182        5.0951280310       15.7434465994
  C         4.3189510500        2.4948173741       12.7972353273
  C         7.3462908890        2.5337166561        1.3994929760
  C         5.8727446242        5.0880742308        7.1297145084
  O         5.5111051851        1.8976782129        4.4693390228
  O         8.4835075391        1.9023650441        9.7997869114
  O         7.1392747610        4.4873300797       15.6073060597
  O         4.4196242225        3.8140624327        4.0798420273
  O         7.4477058394        3.9451391215        9.9845516782
  O         5.8687162462        6.3987543850       15.7698988178
  O         7.3536122534        4.2335978133        4.2373692142
  O         6.2234265481        2.0911943761        9.7544127389
  O         4.9223333608        4.3408967254       15.8377013563
  O         7.4404981434        0.5201143726       12.7567874750
  O         6.1986929450        3.1729918974        1.4558762420
  O         4.7780901208        5.7412710536        7.0792817889
  O         4.1676879384        6.1856391289       12.8272935736
  O         7.3507987233        1.2594229679        1.4555233057
  O         5.8407083320        3.7748272403        7.0716946632
  O         5.4673089874        3.1672727303       12.8116983280
  O         8.4683216904        3.1977030600        1.2696378149
  O         7.0231075226        5.7042267739        7.2439912443
     120
 i =      105, E =     -2171.1346475711
 Ca        -0.2090079881       -0.2492746296       -0.0158483788
 Ca         2.8230347610       -0.0346404256        5.6904580173
 Ca         1.3860278482        2.5367333350       11.5648117995
 Ca        -0.3179627441       -0.0500656574        8.5440778596
 Ca         2.8848151703       -0.0705676887       14.0208276306
 Ca         1.3711475951        2.4738201335        2.8454213240
  C         0.2073536859        0.0902340701        4.2546215235
  C         2.7521820567        0.0499591616        9.9873248617
  C         1.4164578169        2.3483595277       15.6164691262
  C        -0.0278717954       -0.0159011507       12.8223064087
  C         2.6552315126        0.0218656111        1.4252043827
  C         1.3518874001        2.3217393168        7.0951261279
  O         1.0649820600       -0.7447592072        4.2195440262
  O         3.8946649891       -0.5552963027       10.0833799504
  O         2.4851690346        1.6482880982       15.6098841399
  O        -0.0989401551        1.2460577952        4.3024562138
  O         2.7186217287        1.3273821185        9.9882187290
  O         1.4913504890        3.6415942859       15.5499187806
  O         3.2716385818        1.8776296286        4.2319420261
  O         1.6740345005       -0.6874527950        9.8091524592
  O         0.2227840995        1.8128920188       15.7720672796
  O         2.8940015027       -2.1199932545       12.8388727637
  O         1.5225090150        0.6794688010        1.3294427857
  O         0.2179468237        2.9434396560        6.9798942181
  O        -0.3861201929        3.5666052608       12.7524974003
  O         2.6004245060       -1.2661072829        1.5537621224
  O         1.3490353676        1.0061139834        7.1931288562
  O         0.9949814499        0.5596157370       12.7566603173
  O         3.7772886462        0.6485996951        1.2743157448
  O         2.4653349135        2.9562742566        7.2411512988
 Ca         3.8779900670       -1.9308865413       -0.0079478589
 Ca         6.8021238066       -1.7893457592        5.5838524037
 Ca         5.6581683814        0.6004741871       11.2620645851
 Ca         3.4372821363       -2.0900602278        8.6201368674
 Ca         7.3970993046       -1.5066833725       13.9923980616
 Ca         5.4212122794        0.5855693340        2.7657424488
  C         3.9799906526       -2.6910227465        4.3068200459
  C         6.5223921617       -1.6733933866        9.2387337135
  C         5.3712749264        0.6318952978       15.4734960511
  C         4.1234043491       -2.6007381409       12.8462509708
  C         6.8804665514       -1.4117223729        0.5671825405
  C         5.4185276227        0.7060551453        6.9700326971
  O         6.0644070309       -3.5581045126        4.1858225191
  O         8.9742238847       -3.1396547573        9.9056471299
  O         7.6458790278       -0.4228850697       15.7832495473
  O         3.7815610447       -0.4173751153        3.8624917909
  O         6.5919208813       -0.4752444430        9.6246452711
  O         5.1292567842        1.8012229178       15.0729580163
  O         7.8037911034       -0.3394289050        4.3525918856
  O         5.7913895468       -2.5354689686        9.8715518787
  O         4.5104429871       -0.2006699912       15.8453438522
  O         7.1803141012       -4.2440124494       12.2440928440
  O         5.7903526944       -0.9180117333        1.0622022215
  O         4.4362164775        1.4463997287        6.7135821271
  O         4.1193489857        1.3432975106       12.3233259545
  O         6.8467913167       -4.3163054515        1.4373066348
  O         5.2553577080       -1.9128313209        7.1614953524
  O         5.2472137494       -1.6062400970       12.9293298962
  O         8.0115165741       -1.2647530004        1.1286750672
  O         6.6012777166        0.9328281422        7.1240229575
 Ca        -0.1003041900        4.0304024746       -0.0969090989
 Ca         3.2088618614        4.4144643635        5.7532331313
 Ca         2.3881742653        7.1617703584       11.6002530275
 Ca         0.2537887533        4.3410306137        8.5621851215
 Ca         3.3573968892        4.5972805393       14.3202740825
 Ca         1.8540406440        6.8002127921        2.9465119637
  C        -0.2927958808        4.8173100340        4.2198915427
  C         3.2318528891        4.3351292771       10.1160830638
  C         1.8146483775        6.4734951169       16.3524837349
  C        -0.1896172576        4.8717122995       12.7519483614
  C         3.3212263199        4.3349278598        1.5656210292
  C         2.2267150236        6.6702871179        7.9637635960
  O         1.5269269277        3.4336887620        4.6861304891
  O         4.1249901337        3.5427793438       10.5203815018
  O         2.8871030366        5.9547620357       15.9376061652
  O        -0.0668861520        7.0709835851        4.3230344506
  O         3.4560529232        6.8325310886        9.8122737133
  O         1.7696816828        9.3424604403       15.6828214340
  O         3.6161193844        6.9448176505        4.1859091312
  O         2.0813681689        4.0020816495        9.7462398733
  O         0.6952322094        6.2782224419       15.7363790671
  O         3.2124022605        2.8846357245       13.2725146305
  O         1.0035269663        5.5207338075        1.3453084105
  O        -0.3304104140        8.0652234469        7.0861256846
  O        -0.0832057153        8.3407949075       13.3508697958
  O         3.4770849443        3.1148908992        1.8270487624
  O         2.1115286583        5.4846497427        7.4726994816
  O         1.2324986929        5.3489817930       12.6566184448
  O         4.1096352973        5.2482788889        1.4050422028
  O         2.9097608241        7.5784984972        7.3982496850
 Ca         4.4555773795        2.5124010768       -0.0064370838
 Ca         7.4640322399        2.7118967659        5.5545910179
 Ca         5.7631357757        5.1813214601       11.6002246882
 Ca         4.4021461620        2.6110237538        8.5362477715
 Ca         7.3686757300        2.4017263552       13.9919657186
 Ca         6.0721140996        5.1213752613        2.9670879240
  C         4.3906881867        2.5265837379        4.2610537902
  C         7.4054352291        2.6405857881        9.8420349797
  C         5.9836341697        5.0970396714       15.7450817841
  C         4.3150709714        2.4927693197       12.7974104683
  C         7.3485981366        2.5341649526        1.3995315034
  C         5.8745819242        5.0896248606        7.1293202396
  O         5.5137166080        1.8995715952        4.4720983094
  O         8.4872223441        1.9050630037        9.7949961485
  O         7.1464471569        4.4923657434       15.6078268848
  O         4.4224912143        3.8147113813        4.0777617605
  O         7.4552459097        3.9490684909        9.9841386502
  O         5.8736981612        6.4016960601       15.7726213725
  O         7.3516737067        4.2312601946        4.2366341692
  O         6.2275542542        2.0957463040        9.7530454822
  O         4.9283880762        4.3419391314       15.8392827158
  O         7.4394795115        0.5171310002       12.7557660000
  O         6.2011807333        3.1734906776        1.4552271641
  O         4.7813019305        5.7438696983        7.0777583113
  O         4.1644483821        6.1864915225       12.8277462786
  O         7.3547046363        1.2604882573        1.4569403503
  O         5.8423886821        3.7763474010        7.0722449591
  O         5.4638581582        3.1654227093       12.8120018989
  O         8.4693111494        3.1981914444        1.2676113688
  O         7.0242957163        5.7051105753        7.2446116696
     120
 i =      106, E =     -2171.1553280903
 Ca        -0.2117359887       -0.2535247804       -0.0172230046
 Ca         2.8243545365       -0.0372911750        5.6883869619
 Ca         1.3856025722        2.5357244521       11.5657800691
 Ca        -0.3229818191       -0.0499555565        8.5450457945
 Ca         2.8836270388       -0.0706034696       14.0194578059
 Ca         1.3691342585        2.4775745453        2.8482784207
  C         0.2100876582        0.0918202557        4.2543767407
  C         2.7503753908        0.0517875976        9.9874214617
  C         1.4160168058        2.3458816094       15.6161806286
  C        -0.0312115582       -0.0178487264       12.8249128778
  C         2.6498045810        0.0226697904        1.4236383289
  C         1.3493989462        2.3169081974        7.0960880544
  O         1.0623782940       -0.7469540525        4.2192120974
  O         3.8926900593       -0.5516583251       10.0862166696
  O         2.4822484516        1.6412518087       15.6110803387
  O        -0.1019822133        1.2448543325        4.3027705773
  O         2.7129339706        1.3290737102        9.9873854975
  O         1.4924626103        3.6387527890       15.5473060636
  O         3.2744681916        1.8779371220        4.2310846418
  O         1.6735921887       -0.6873846638        9.8062285875
  O         0.2195040595        1.8144779017       15.7735130843
  O         2.8907859567       -2.1254536517       12.8393899796
  O         1.5167833797        0.6796122529        1.3295008885
  O         0.2144833383        2.9386296268        6.9803960612
  O        -0.3924318209        3.5664020479       12.7519946254
  O         2.5946174043       -1.2645696337        1.5535155556
  O         1.3463657470        1.0003356566        7.1932852717
  O         0.9916950749        0.5567933779       12.7551310957
  O         3.7740393185        0.6485607040        1.2703087135
  O         2.4632387908        2.9514341157        7.2435276127
 Ca         3.8757564665       -1.9275757032       -0.0088719653
 Ca         6.7944663434       -1.7805358887        5.5875478655
 Ca         5.6643694435        0.6016193332       11.2644303302
 Ca         3.4269589652       -2.0902211657        8.6244076594
 Ca         7.3957996503       -1.4929122303       13.9961857588
 Ca         5.4218698851        0.5897925180        2.7638257289
  C         3.9776807920       -2.6916386146        4.3062768363
  C         6.5140281010       -1.6669230316        9.2335395346
  C         5.3717786076        0.6358599726       15.4685018104
  C         4.1219797608       -2.6015322630       12.8459725217
  C         6.8779667122       -1.4022563152        0.5622096876
  C         5.4130580684        0.7065233481        6.9667889268
  O         6.0637352270       -3.5651631224        4.1889799496
  O         8.9808014528       -3.1435391183        9.9072369119
  O         7.6505078907       -0.4121204652       15.7880038487
  O         3.7877911534       -0.4087325788        3.8572663347
  O         6.5925661702       -0.4708887445        9.6205571180
  O         5.1289565034        1.8037910156       15.0630483095
  O         7.8048106827       -0.3403814813        4.3497354969
  O         5.7870865002       -2.5300159320        9.8675215160
  O         4.5139420554       -0.1968338936       15.8475391194
  O         7.1811407358       -4.2441523303       12.2388239095
  O         5.7901111579       -0.9143698092        1.0577082788
  O         4.4330459418        1.4484509366        6.7096247386
  O         4.1138152049        1.3460409999       12.3118268254
  O         6.8434061952       -4.3211965068        1.4355167177
  O         5.2490051881       -1.9138102733        7.1631175495
  O         5.2458702327       -1.6038752375       12.9227719755
  O         8.0096296555       -1.2583423511        1.1248667699
  O         6.5973486024        0.9286788570        7.1214464858
 Ca        -0.1055799744        4.0220405236       -0.1015357707
 Ca         3.2111694122        4.4121849439        5.7542624385
 Ca         2.3989510530        7.1536431551       11.5958523382
 Ca         0.2550105480        4.3375880579        8.5636735335
 Ca         3.3617927493        4.6019874349       14.3175747658
 Ca         1.8582149227        6.7897802317        2.9428848675
  C        -0.2906707774        4.8203038749        4.2198814742
  C         3.2355929795        4.3336672846       10.1213212479
  C         1.8148759184        6.4627798577       16.3567729996
  C        -0.1910587889        4.8708219966       12.7521464413
  C         3.3192798960        4.3303236046        1.5688242580
  C         2.2335837684        6.6644265378        7.9689705595
  O         1.5378786524        3.4280256911        4.6934712469
  O         4.1270322486        3.5413691363       10.5307548158
  O         2.8905949777        5.9534880708       15.9433130649
  O        -0.0759616139        7.0800692937        4.3167260583
  O         3.4674271215        6.8321606643        9.8074356143
  O         1.7696056644        9.3504408824       15.6820186765
  O         3.6168411001        6.9466857510        4.1904203786
  O         2.0868331695        4.0031210254        9.7439624455
  O         0.6974931565        6.2711294530       15.7397873645
  O         3.2105073259        2.8777115603       13.2813696453
  O         0.9978952652        5.5153815416        1.3410847894
  O        -0.3350446587        8.0653502035        7.0879975851
  O        -0.0831458763        8.3422705897       13.3562394367
  O         3.4778362079        3.1113009089        1.8305186813
  O         2.1136647757        5.4802940600        7.4767759545
  O         1.2336919811        5.3467969794       12.6629775283
  O         4.1044420337        5.2469023544        1.4076709813
  O         2.9143036608        7.5738576397        7.4019065498
 Ca         4.4582480444        2.5115847554       -0.0074773868
 Ca         7.4706496073        2.7136877214        5.5551759385
 Ca         5.7650619140        5.1842289312       11.6051183806
 Ca         4.4027265515        2.6139740600        8.5371404926
 Ca         7.3722911694        2.4019156869       13.9870927049
 Ca         6.0771230612        5.1263736520        2.9667784760
  C         4.3940955912        2.5280004541        4.2608603804
  C         7.4101309662        2.6449566418        9.8398192491
  C         5.9897520909        5.0991863737       15.7467938075
  C         4.3096948606        2.4901797247       12.7980012057
  C         7.3508176603        2.5346130713        1.3995657210
  C         5.8762992274        5.0911036590        7.1288850007
  O         5.5162194825        1.9011823568        4.4749068825
  O         8.4911167925        1.9077781456        9.7894501088
  O         7.1535421773        4.4976241097       15.6083083092
  O         4.4255296270        3.8153413132        4.0757846931
  O         7.4629083758        3.9528052927        9.9837878318
  O         5.8783056266        6.4047521778       15.7757011083
  O         7.3497726672        4.2287312704        4.2358363064
  O         6.2312786502        2.0999925371        9.7520643397
  O         4.9340600496        4.3428519666       15.8406070909
  O         7.4386091304        0.5140768878       12.7547084003
  O         6.2035095874        3.1739024582        1.4545629854
  O         4.7842876721        5.7463401866        7.0761727375
  O         4.1612436887        6.1875447668       12.8281986749
  O         7.3585214248        1.2614783366        1.4583948900
  O         5.8439626331        3.7778014689        7.0728268216
  O         5.4604012391        3.1638259679       12.8122542325
  O         8.4701469276        3.1988509018        1.2657256426
  O         7.0254838294        5.7059553988        7.2451073040
     120
 i =      107, E =     -2171.1758371566
 Ca        -0.2143358055       -0.2576700495       -0.0185976532
 Ca         2.8256279976       -0.0399830944        5.6863502360
 Ca         1.3851581945        2.5346208689       11.5667421908
 Ca        -0.3278517503       -0.0497510190        8.5459830877
 Ca         2.8823420466       -0.0706271691       14.0180694037
 Ca         1.3670864962        2.4814467257        2.8511996789
  C         0.2128104559        0.0934747654        4.2541408264
  C         2.7484533412        0.0537458987        9.9874879778
  C         1.4154441406        2.3433469786       15.6158883820
  C        -0.0347768210       -0.0199234849       12.8276781432
  C         2.6445535972        0.0238446687        1.4218654487
  C         1.3469586557        2.3119847275        7.0970376039
  O         1.0600151401       -0.7490950749        4.2189238914
  O         3.8907434611       -0.5472403986       10.0897831494
  O         2.4792822639        1.6344096188       15.6123538401
  O        -0.1051211209        1.2437643319        4.3031107805
  O         2.7072292725        1.3311273902        9.9866301910
  O         1.4936258751        3.6358444392       15.5446292918
  O         3.2774632737        1.8781346702        4.2301497259
  O         1.6730559817       -0.6873203239        9.8029164826
  O         0.2158680316        1.8159698320       15.7752107852
  O         2.8877998627       -2.1308721726       12.8399859094
  O         1.5109220955        0.6798280064        1.3296372047
  O         0.2112357176        2.9334769015        6.9810084805
  O        -0.3986201976        3.5664103066       12.7514219148
  O         2.5882793753       -1.2627288004        1.5534028043
  O         1.3433212017        0.9947939746        7.1930526113
  O         0.9883383406        0.5540285542       12.7535272824
  O         3.7688160036        0.6487785579        1.2649201719
  O         2.4610923816        2.9467081485        7.2459517693
 Ca         3.8736021640       -1.9243185252       -0.0097982377
 Ca         6.7868977595       -1.7717299492        5.5912585534
 Ca         5.6705075985        0.6027909894       11.2669465845
 Ca         3.4168531692       -2.0903794212        8.6289440400
 Ca         7.3942808602       -1.4790575890       14.0000160029
 Ca         5.4229526392        0.5942338201        2.7615933046
  C         3.9748939595       -2.6923702266        4.3055633018
  C         6.5055279045       -1.6607169789        9.2286739017
  C         5.3722428179        0.6399457878       15.4635125251
  C         4.1207403527       -2.6022882926       12.8455828935
  C         6.8777826868       -1.3947580202        0.5567829554
  C         5.4079251233        0.7068684696        6.9635275524
  O         6.0628303433       -3.5707643392        4.1919462462
  O         8.9881785205       -3.1474599689        9.9086385361
  O         7.6556251552       -0.4022819956       15.7931147676
  O         3.7950158695       -0.4006097553        3.8522960289
  O         6.5929823438       -0.4668589592        9.6169341344
  O         5.1284280606        1.8062337605       15.0525734741
  O         7.8057851364       -0.3414996545        4.3464319910
  O         5.7824743816       -2.5247745807        9.8634945384
  O         4.5170761746       -0.1929234429       15.8497528782
  O         7.1823040935       -4.2446742734       12.2333052982
  O         5.7893927640       -0.9106311550        1.0535290346
  O         4.4297359079        1.4504074434        6.7059034131
  O         4.1095040397        1.3492503109       12.3016847350
  O         6.8398878524       -4.3259718969        1.4335517982
  O         5.2413898629       -1.9142956270        7.1640703093
  O         5.2444239720       -1.6011437064       12.9158165205
  O         8.0072783882       -1.2522369273        1.1211984816
  O         6.5933885762        0.9248278796        7.1185970867
 Ca        -0.1107857113        4.0138748237       -0.1065060665
 Ca         3.2135702823        4.4101758277        5.7554554670
 Ca         2.4096370257        7.1452663725       11.5915596631
 Ca         0.2562360954        4.3342161553        8.5651527268
 Ca         3.3661554479        4.6065506935       14.3147545693
 Ca         1.8624736915        6.7793879153        2.9391453965
  C        -0.2885435545        4.8235564587        4.2199679648
  C         3.2393831328        4.3320752257       10.1265479449
  C         1.8149000759        6.4534630449       16.3620334663
  C        -0.1923915113        4.8700705628       12.7524194157
  C         3.3172920778        4.3259528810        1.5719960149
  C         2.2401741582        6.6589697584        7.9740456658
  O         1.5497834621        3.4222732112        4.7012004807
  O         4.1287614849        3.5398004947       10.5414832324
  O         2.8938112021        5.9520983666       15.9486833400
  O        -0.0848805583        7.0886299657        4.3103839893
  O         3.4784609550        6.8323182390        9.8025096559
  O         1.7697164121        9.3591632237       15.6812718563
  O         3.6173132696        6.9480458956        4.1949842392
  O         2.0922060986        4.0037957555        9.7416493744
  O         0.6992821878        6.2638674772       15.7427847126
  O         3.2060769443        2.8695239369       13.2886364493
  O         0.9925558018        5.5097292238        1.3366464297
  O        -0.3395200567        8.0656159791        7.0898824998
  O        -0.0827686401        8.3439389841       13.3628567687
  O         3.4784405733        3.1078646813        1.8338838284
  O         2.1157143801        5.4763311405        7.4809079705
  O         1.2350833559        5.3444587591       12.6698555291
  O         4.0995088397        5.2455590454        1.4105796392
  O         2.9187667707        7.5691347481        7.4054183738
 Ca         4.4609283235        2.5107705632       -0.0085827947
 Ca         7.4772349630        2.7154927640        5.5558687856
 Ca         5.7670709239        5.1870646472       11.6100886780
 Ca         4.4032914713        2.6169064921        8.5380690527
 Ca         7.3758875770        2.4021998881       13.9821554035
 Ca         6.0822030801        5.1313195324        2.9664363301
  C         4.3975246115        2.5293961496        4.2606613943
  C         7.4147238851        2.6491569411        9.8375306870
  C         5.9956869418        5.1014241636       15.7485411608
  C         4.3044753715        2.4874360064       12.7983472181
  C         7.3529530652        2.5350668965        1.3995945275
  C         5.8779154348        5.0925280649        7.1284262538
  O         5.5186110814        1.9022729252        4.4778285836
  O         8.4954995839        1.9105537096        9.7837143538
  O         7.1607135460        4.5030939281       15.6087503587
  O         4.4286263092        3.8159819501        4.0739894285
  O         7.4707789065        3.9564595326        9.9835302834
  O         5.8825671517        6.4077684459       15.7788809275
  O         7.3479226360        4.2260395299        4.2350073588
  O         6.2346693358        2.1040432260        9.7516099501
  O         4.9394201185        4.3435562333       15.8416016723
  O         7.4378532389        0.5109996704       12.7536093622
  O         6.2057126319        3.1742468042        1.4539051462
  O         4.7871275369        5.7487217519        7.0745836382
  O         4.1580998674        6.1887261246       12.8286565074
  O         7.3622236956        1.2623987318        1.4598609896
  O         5.8454461976        3.7792107463        7.0734209876
  O         5.4567788315        3.1621925115       12.8126569778
  O         8.4710618829        3.1993525575        1.2639546342
  O         7.0266924435        5.7068580376        7.2455577098
     120
 i =      108, E =     -2171.1959687700
 Ca        -0.2167888728       -0.2616910064       -0.0199787960
 Ca         2.8269070186       -0.0426780759        5.6843024404
 Ca         1.3846942703        2.5334395836       11.5676597340
 Ca        -0.3325799828       -0.0494886826        8.5469121681
 Ca         2.8809839970       -0.0706174512       14.0167142951
 Ca         1.3650387401        2.4853726896        2.8541893138
  C         0.2154702602        0.0951113207        4.2539028411
  C         2.7465029580        0.0557832758        9.9875409043
  C         1.4148072338        2.3408127108       15.6156070252
  C        -0.0384189234       -0.0220407626       12.8304989344
  C         2.6392728620        0.0250771496        1.4200198499
  C         1.3445686234        2.3070711469        7.0979712598
  O         1.0577410172       -0.7512226101        4.2186380157
  O         3.8889424900       -0.5427881806       10.0934157840
  O         2.4762858657        1.6277327423       15.6136392063
  O        -0.1083344805        1.2427216236        4.3034493668
  O         2.7014487467        1.3331994796        9.9857636528
  O         1.4948509784        3.6328965311       15.5418497668
  O         3.2805180794        1.8782753083        4.2292032911
  O         1.6724704849       -0.6872623224        9.7994255917
  O         0.2121543848        1.8173448820       15.7770053053
  O         2.8849623924       -2.1361656043       12.8405867620
  O         1.5049884674        0.6801145834        1.3298413736
  O         0.2080821413        2.9281034178        6.9816663289
  O        -0.4046463893        3.5665067605       12.7508553129
  O         2.5818686856       -1.2609841247        1.5532927864
  O         1.3401545152        0.9894279118        7.1926512669
  O         0.9850361095        0.5513323029       12.7519447564
  O         3.7625684741        0.6486701151        1.2592727023
  O         2.4588656380        2.9420855217        7.2484199889
 Ca         3.8714861359       -1.9210888732       -0.0106893758
 Ca         6.7794274072       -1.7630186633        5.5949486119
 Ca         5.6766342190        0.6039313616       11.2694575427
 Ca         3.4069924182       -2.0904943034        8.6336102803
 Ca         7.3925800478       -1.4653233160       14.0038160518
 Ca         5.4242242558        0.5987632254        2.7591875001
  C         3.9718477482       -2.6931208483        4.3047348259
  C         6.4971281816       -1.6547936507        9.2236910510
  C         5.3726078077        0.6439136030       15.4586133937
  C         4.1195962400       -2.6030311973       12.8451026345
  C         6.8776462310       -1.3872438201        0.5513222704
  C         5.4029488735        0.7071790699        6.9603722402
  O         6.0617320423       -3.5754511509        4.1947988430
  O         8.9958963026       -3.1512702575        9.9098675128
  O         7.6607276184       -0.3927135749       15.7984465342
  O         3.8024294305       -0.3928202003        3.8474549977
  O         6.5933888969       -0.4629541619        9.6135962826
  O         5.1277554545        1.8085095616       15.0422602324
  O         7.8066329622       -0.3426731042        4.3428499751
  O         5.7776524788       -2.5197356105        9.8594961254
  O         4.5199906042       -0.1889574276       15.8519220816
  O         7.1837056605       -4.2451542614       12.2275176043
  O         5.7887961979       -0.9071255246        1.0492419540
  O         4.4264707219        1.4522480652        6.7024338158
  O         4.1048156111        1.3534474692       12.2913397553
  O         6.8363305080       -4.3307113689        1.4315362958
  O         5.2331956652       -1.9148333073        7.1652351063
  O         5.2429589561       -1.5983216038       12.9087485051
  O         8.0050522731       -1.2463176450        1.1177305391
  O         6.5896074833        0.9212171306        7.1156706470
 Ca        -0.1158719191        4.0059115069       -0.1116206846
 Ca         3.2159924846        4.4083228551        5.7567401379
 Ca         2.4201192054        7.1368263607       11.5873448352
 Ca         0.2574590334        4.3308726093        8.5665842866
 Ca         3.3704673581        4.6109593735       14.3118755871
 Ca         1.8667022544        6.7690904632        2.9354256767
  C        -0.2863634894        4.8268493319        4.2201157974
  C         3.2430852209        4.3304524665       10.1316977023
  C         1.8150760170        6.4443822445       16.3673635652
  C        -0.1936714370        4.8693978974       12.7527112133
  C         3.3153230780        4.3217329889        1.5750522206
  C         2.2465332399        6.6538106679        7.9790383689
  O         1.5617284297        3.4166419418        4.7089401573
  O         4.1302770372        3.5382537076       10.5519518172
  O         2.8969935197        5.9508612347       15.9540840221
  O        -0.0935479735        7.0970909733        4.3040031054
  O         3.4892570406        6.8324893512        9.7973845044
  O         1.7700483910        9.3681096999       15.6806933997
  O         3.6176095545        6.9491361881        4.1995560093
  O         2.0974955552        4.0042558352        9.7393795931
  O         0.7009259358        6.2566320971       15.7456241367
  O         3.2009612586        2.8602829961       13.2978293205
  O         0.9875515201        5.5040388944        1.3321884607
  O        -0.3439721610        8.0659804448        7.0917072770
  O        -0.0819622245        8.3454272986       13.3698823195
  O         3.4789763185        3.1045563796        1.8370358245
  O         2.1177240457        5.4725315111        7.4850279794
  O         1.2365396542        5.3420950910       12.6769839008
  O         4.0947732746        5.2442337409        1.4136004845
  O         2.9231350736        7.5645198316        7.4087075730
 Ca         4.4635642214        2.5099567526       -0.0097070737
 Ca         7.4837435525        2.7172548973        5.5566338839
 Ca         5.7691035671        5.1898426102       11.6150263772
 Ca         4.4038229169        2.6197800719        8.5389960008
 Ca         7.3794507079        2.4025297608       13.9772458074
 Ca         6.0872514742        5.1362123958        2.9660697010
  C         4.4009728795        2.5307578086        4.2604689664
  C         7.4192535250        2.6532318895        9.8352449180
  C         6.0014857499        5.1036797879       15.7502749434
  C         4.2992525961        2.4848354909       12.7987846064
  C         7.3550334248        2.5354935996        1.3996332889
  C         5.8794531621        5.0939165414        7.1279484275
  O         5.5208494645        1.9032008051        4.4807439577
  O         8.5001106491        1.9134976729        9.7780703659
  O         7.1679029660        4.5086201503       15.6092029242
  O         4.4317606707        3.8165914045        4.0723144424
  O         7.4787445079        3.9600959479        9.9833026536
  O         5.8867315933        6.4107293472       15.7822250441
  O         7.3460654491        4.2232558882        4.2341609520
  O         6.2379082226        2.1080201547        9.7515451735
  O         4.9445940560        4.3441076747       15.8423584106
  O         7.4371665250        0.5079523391       12.7525116993
  O         6.2078193292        3.1745596529        1.4532465249
  O         4.7898718016        5.7510604956        7.0730154704
  O         4.1550293640        6.1899537330       12.8291117506
  O         7.3658339879        1.2632501281        1.4613183405
  O         5.8468690827        3.7805643005        7.0740241755
  O         5.4531788300        3.1606035401       12.8131353449
  O         8.4719254271        3.1997992679        1.2623142144
  O         7.0279255736        5.7077304515        7.2459818936
     120
 i =      109, E =     -2171.2155053496
 Ca        -0.2189962008       -0.2655660818       -0.0214093872
 Ca         2.8282225004       -0.0454287168        5.6821959575
 Ca         1.3841708651        2.5320937008       11.5685449246
 Ca        -0.3371055203       -0.0490654650        8.5478485873
 Ca         2.8794656223       -0.0705560141       14.0154045486
 Ca         1.3629833981        2.4894488845        2.8573474554
  C         0.2181111770        0.0968308430        4.2536516548
  C         2.7444534162        0.0579908909        9.9875589287
  C         1.4140235864        2.3382034968       15.6153432003
  C        -0.0422511588       -0.0242651334       12.8335050267
  C         2.6336831574        0.0263682582        1.4180291259
  C         1.3421392952        2.3020710931        7.0989170389
  O         1.0553041779       -0.7534279936        4.2183532943
  O         3.8874158994       -0.5385687504       10.0970147328
  O         2.4730414560        1.6212933311       15.6148712574
  O        -0.1116488054        1.2415823012        4.3037242845
  O         2.6955313437        1.3351412600        9.9847250109
  O         1.4962879371        3.6297846394       15.5390525534
  O         3.2838176641        1.8783132729        4.2281954889
  O         1.6716593223       -0.6873519374        9.7955153321
  O         0.2083867094        1.8183199706       15.7790328452
  O         2.8822556857       -2.1411561148       12.8411810821
  O         1.4987602952        0.6806805584        1.3302616571
  O         0.2049179932        2.9224833524        6.9823139230
  O        -0.4103718822        3.5666209358       12.7502567008
  O         2.5753580760       -1.2597046351        1.5531582947
  O         1.3367039816        0.9843194159        7.1919381066
  O         0.9818010656        0.5487917226       12.7502205847
  O         3.7563007279        0.6480651870        1.2541639290
  O         2.4565701974        2.9371508017        7.2510147309
 Ca         3.8693910675       -1.9178593493       -0.0115386354
 Ca         6.7719995913       -1.7542122540        5.5986502612
 Ca         5.6827569732        0.6050890143       11.2720969719
 Ca         3.3973766298       -2.0905593977        8.6386561205
 Ca         7.3904599557       -1.4515646308       14.0076374812
 Ca         5.4258883918        0.6036012382        2.7563566417
  C         3.9681704328       -2.6939067387        4.3036236508
  C         6.4892221470       -1.6490523140        9.2183402527
  C         5.3728477383        0.6478106998       15.4538183868
  C         4.1186946489       -2.6038649323       12.8445039774
  C         6.8776811450       -1.3802416907        0.5461480761
  C         5.3982031419        0.7074408598        6.9572868470
  O         6.0601033337       -3.5792713478        4.1965922854
  O         9.0039817762       -3.1547169932        9.9106356613
  O         7.6655528846       -0.3829465166       15.8044101874
  O         3.8103793832       -0.3854998786        3.8431229165
  O         6.5936747772       -0.4592517597        9.6104197481
  O         5.1268141919        1.8105145536       15.0324465166
  O         7.8072951186       -0.3437564577        4.3386625742
  O         5.7726150328       -2.5147612849        9.8554695212
  O         4.5224875785       -0.1846133766       15.8541653687
  O         7.1853742045       -4.2446932073       12.2208971019
  O         5.7880961011       -0.9037776043        1.0449339943
  O         4.4232532173        1.4539131971        6.6993803001
  O         4.1001536273        1.3569411489       12.2768092431
  O         6.8328028781       -4.3353281088        1.4293960940
  O         5.2249241791       -1.9161081318        7.1672945282
  O         5.2413335456       -1.5952173797       12.9013411554
  O         8.0028570827       -1.2405720876        1.1145313704
  O         6.5861388750        0.9183049572        7.1125895179
 Ca        -0.1208298656        3.9981824081       -0.1171546641
 Ca         3.2185132601        4.4066873420        5.7581840578
 Ca         2.4303820895        7.1279864758       11.5832425417
 Ca         0.2586853779        4.3274805186        8.5679384504
 Ca         3.3747695999        4.6151351529       14.3088563558
 Ca         1.8710450380        6.7587564504        2.9316278207
  C        -0.2839950334        4.8303765929        4.2204506027
  C         3.2467386111        4.3287206576       10.1369277035
  C         1.8150432284        6.4357461279       16.3723923466
  C        -0.1949162620        4.8689957846       12.7531629927
  C         3.3133625714        4.3177616317        1.5779444366
  C         2.2525849886        6.6489384418        7.9839184809
  O         1.5730982050        3.4112696550        4.7168019916
  O         4.1315684150        3.5366752079       10.5618419237
  O         2.9001415370        5.9497239238       15.9592652430
  O        -0.1019734948        7.1057737745        4.2975665829
  O         3.4998911242        6.8320597041        9.7914305702
  O         1.7708858090        9.3771247698       15.6804900164
  O         3.6176531851        6.9498743410        4.2042780445
  O         2.1028590625        4.0042974792        9.7369885806
  O         0.7023436244        6.2493098649       15.7483043832
  O         3.1981806876        2.8542653777       13.3077008465
  O         0.9828397045        5.4980387725        1.3275283459
  O        -0.3482254563        8.0665271798        7.0934166850
  O        -0.0807280372        8.3463777779       13.3759051623
  O         3.4794180395        3.1014822383        1.8398584507
  O         2.1197215124        5.4689649467        7.4891193383
  O         1.2381644148        5.3395026304       12.6844890168
  O         4.0905949788        5.2428166769        1.4168852454
  O         2.9272117758        7.5598681608        7.4117828701
 Ca         4.4661572153        2.5091258643       -0.0109181288
 Ca         7.4902342625        2.7189335413        5.5575845867
 Ca         5.7712491879        5.1925759891       11.6200482939
 Ca         4.4043102793        2.6225815515        8.5399621075
 Ca         7.3830410605        2.4029563276       13.9722858466
 Ca         6.0923086587        5.1411187946        2.9656086540
  C         4.4043331719        2.5320140613        4.2602908572
  C         7.4237540204        2.6571408140        9.8329212745
  C         6.0070966686        5.1059922465       15.7520410257
  C         4.2938401296        2.4826308802       12.7994819812
  C         7.3570587200        2.5358694548        1.3996861749
  C         5.8808952530        5.0952766726        7.1274362928
  O         5.5228073476        1.9038678298        4.4837461445
  O         8.5048681312        1.9167643891        9.7727204883
  O         7.1752827921        4.5142348640       15.6097966656
  O         4.4348645417        3.8171076995        4.0707844269
  O         7.4870902554        3.9639133179        9.9830052402
  O         5.8906721465        6.4137045909       15.7861008430
  O         7.3442956615        4.2202634846        4.2332928980
  O         6.2412457263        2.1122772361        9.7527858851
  O         4.9496361617        4.3442702800       15.8422870251
  O         7.4366265254        0.5049304286       12.7513811674
  O         6.2097947118        3.1748377373        1.4525741715
  O         4.7924777532        5.7533653291        7.0715082503
  O         4.1520916943        6.1912868406       12.8295452163
  O         7.3692732855        1.2639603788        1.4627735115
  O         5.8482108057        3.7818412425        7.0746620035
  O         5.4494123702        3.1592211499       12.8137498268
  O         8.4725846809        3.2002923412        1.2610020917
  O         7.0292190955        5.7084573007        7.2463081417
     120
 i =      110, E =     -2171.2344437676
 Ca        -0.2209082569       -0.2692981043       -0.0228834101
 Ca         2.8295142088       -0.0482188931        5.6800761793
 Ca         1.3836210097        2.5306175090       11.5693967323
 Ca        -0.3414075431       -0.0484516706        8.5487823007
 Ca         2.8778467710       -0.0704459792       14.0140326727
 Ca         1.3609060051        2.4936309626        2.8607651798
  C         0.2207253723        0.0985307229        4.2534010238
  C         2.7423534185        0.0602621067        9.9875170228
  C         1.4129895614        2.3355428364       15.6151061957
  C        -0.0461238756       -0.0265085521       12.8367331853
  C         2.6277084267        0.0275702490        1.4159598213
  C         1.3396282147        2.2971287514        7.0998756574
  O         1.0527677731       -0.7557298903        4.2180494648
  O         3.8859066038       -0.5344317518       10.1006895317
  O         2.4693809704        1.6150151616       15.6158407347
  O        -0.1149944978        1.2403518921        4.3038527109
  O         2.6895471092        1.3369990046        9.9834745927
  O         1.4980644727        3.6264123699       15.5363353992
  O         3.2873825906        1.8781936350        4.2270797963
  O         1.6705709002       -0.6876956717        9.7912325302
  O         0.2047285175        1.8187997447       15.7812820588
  O         2.8796566497       -2.1458699963       12.8417169586
  O         1.4923237636        0.6817054232        1.3309725454
  O         0.2016439946        2.9168223860        6.9828972824
  O        -0.4158308503        3.5667508205       12.7497199086
  O         2.5685454683       -1.2591163139        1.5531577212
  O         1.3331595752        0.9792978580        7.1909058774
  O         0.9784831051        0.5463789769       12.7482688677
  O         3.7502136716        0.6472503464        1.2494982160
  O         2.4538595923        2.9315809308        7.2541088348
 Ca         3.8673452751       -1.9146080196       -0.0123261205
 Ca         6.7645776669       -1.7453097698        5.6023440577
 Ca         5.6889940649        0.6061461216       11.2747872468
 Ca         3.3880058200       -2.0905843309        8.6441443072
 Ca         7.3879731469       -1.4377864433       14.0114900305
 Ca         5.4280737014        0.6087949176        2.7530264732
  C         3.9636695035       -2.6946700608        4.3021931010
  C         6.4816967975       -1.6438453486        9.2132939751
  C         5.3729265651        0.6516281103       15.4491241203
  C         4.1179495772       -2.6045632018       12.8437133061
  C         6.8775091921       -1.3734918497        0.5411412025
  C         5.3939176990        0.7077362108        6.9543353040
  O         6.0576496855       -3.5837919308        4.1952968286
  O         9.0122358890       -3.1575482036        9.9110830273
  O         7.6702136001       -0.3727696477       15.8105202475
  O         3.8179020359       -0.3781886973        3.8389209127
  O         6.5935390080       -0.4559029286        9.6073878125
  O         5.1256958218        1.8123818985       15.0233515044
  O         7.8076654091       -0.3445257275        4.3341290096
  O         5.7674547200       -2.5098850532        9.8515299293
  O         4.5249470091       -0.1796217037       15.8565890134
  O         7.1868082163       -4.2428492847       12.2144719402
  O         5.7874264418       -0.9006063635        1.0407124587
  O         4.4201968910        1.4552635981        6.6966700706
  O         4.0937483550        1.3573195684       12.2629061082
  O         6.8295690564       -4.3397995038        1.4271154497
  O         5.2168938854       -1.9181852780        7.1699216062
  O         5.2396353579       -1.5919536579       12.8938242899
  O         8.0008993480       -1.2350890465        1.1117209503
  O         6.5827988443        0.9164075568        7.1092402112
 Ca        -0.1257208489        3.9906670522       -0.1231392164
 Ca         3.2211625381        4.4052876608        5.7598655843
 Ca         2.4404225232        7.1187730729       11.5791535856
 Ca         0.2599569507        4.3241026620        8.5693006316
 Ca         3.3790110857        4.6193552551       14.3058332951
 Ca         1.8754755506        6.7484316560        2.9277946648
  C        -0.2814651661        4.8342085928        4.2209660182
  C         3.2502329681        4.3269653298       10.1419201851
  C         1.8150820506        6.4274845333       16.3771265812
  C        -0.1959596306        4.8686954073       12.7536781812
  C         3.3115480608        4.3140462255        1.5807432928
  C         2.2582746334        6.6445874085        7.9884994124
  O         1.5843042138        3.4061186488        4.7248815480
  O         4.1327938779        3.5350991421       10.5710261285
  O         2.9030392421        5.9486516363       15.9640064335
  O        -0.1100107643        7.1149829443        4.2918911434
  O         3.5110937505        6.8309566787        9.7848905771
  O         1.7721785601        9.3859170916       15.6804948093
  O         3.6175224223        6.9502547293        4.2092686857
  O         2.1085512247        4.0040366710        9.7345142891
  O         0.7035979809        6.2421898711       15.7509006877
  O         3.1958024394        2.8486118276       13.3176826083
  O         0.9780465926        5.4917822734        1.3227774705
  O        -0.3521089396        8.0670722199        7.0948668068
  O        -0.0796576156        8.3474496046       13.3814568308
  O         3.4797468380        3.0987682201        1.8424614200
  O         2.1216245833        5.4658203899        7.4932111302
  O         1.2399928840        5.3366614753       12.6922856136
  O         4.0870551228        5.2411112803        1.4204831091
  O         2.9310221727        7.5552304518        7.4145477606
 Ca         4.4686964594        2.5083049895       -0.0121860557
 Ca         7.4967122759        2.7205391873        5.5587482595
 Ca         5.7735019040        5.1952450167       11.6251432034
 Ca         4.4047632014        2.6253020052        8.5409929861
 Ca         7.3866433695        2.4034973825       13.9672137910
 Ca         6.0974367601        5.1460363231        2.9651140381
  C         4.4077127840        2.5331477270        4.2601410392
  C         7.4283173937        2.6610020656        9.8306590710
  C         6.0125168053        5.1083092471       15.7538212739
  C         4.2886788376        2.4800528735       12.7997118127
  C         7.3589787490        2.5361681944        1.3997599864
  C         5.8822550395        5.0966147563        7.1269094535
  O         5.5246467857        1.9041973196        4.4869676043
  O         8.5097709062        1.9202785103        9.7679524200
  O         7.1826359733        4.5197840298       15.6105574856
  O         4.4378568891        3.8175909906        4.0693916229
  O         7.4956183800        3.9679421837        9.9825023711
  O         5.8944820330        6.4168075769       15.7907096025
  O         7.3425916547        4.2169947603        4.2323542991
  O         6.2460058751        2.1179207144        9.7555076278
  O         4.9559320403        4.3439694949       15.8404677557
  O         7.4363034322        0.5019482887       12.7502082835
  O         6.2116032055        3.1750431376        1.4519013886
  O         4.7950194615        5.7556617795        7.0701256852
  O         4.1493345349        6.1927715616       12.8300130090
  O         7.3725695105        1.2645611102        1.4641740055
  O         5.8494439253        3.7830470546        7.0753003594
  O         5.4454711875        3.1580383582       12.8146059224
  O         8.4731419346        3.2007935296        1.2600317803
  O         7.0305309508        5.7090352750        7.2464921839
     120
 i =      111, E =     -2171.2528539104
 Ca        -0.2225765381       -0.2729011703       -0.0243177940
 Ca         2.8307603440       -0.0510276543        5.6779986095
 Ca         1.3831234430        2.5291262621       11.5702339414
 Ca        -0.3454844713       -0.0476623410        8.5496189971
 Ca         2.8761752112       -0.0702750477       14.0126538722
 Ca         1.3588394603        2.4978514118        2.8644028761
  C         0.2233813578        0.1002054282        4.2531556545
  C         2.7401760163        0.0625013093        9.9874186376
  C         1.4117577472        2.3328297633       15.6148872420
  C        -0.0499166494       -0.0287007773       12.8401522704
  C         2.6214993080        0.0286515593        1.4138837361
  C         1.3371795542        2.2921790572        7.1007781681
  O         1.0502675132       -0.7581493408        4.2176835742
  O         3.8843222267       -0.5304285212       10.1044835214
  O         2.4652877735        1.6086610627       15.6165370871
  O        -0.1183572591        1.2389558496        4.3037892098
  O         2.6835430187        1.3387475140        9.9820385155
  O         1.5002011758        3.6228530023       15.5335992586
  O         3.2912021027        1.8779557285        4.2258271281
  O         1.6692962981       -0.6882803274        9.7868457162
  O         0.2011927201        1.8188709864       15.7836799276
  O         2.8771676586       -2.1504215947       12.8421684013
  O         1.4858833253        0.6830328176        1.3319154620
  O         0.1982654106        2.9113399035        6.9832743334
  O        -0.4210706338        3.5669278372       12.7492588145
  O         2.5615457648       -1.2590289544        1.5532875167
  O         1.3296126789        0.9743383792        7.1896532031
  O         0.9751577890        0.5441132569       12.7462760920
  O         3.7440250192        0.6461968404        1.2451146937
  O         2.4503762500        2.9255519137        7.2579305242
 Ca         3.8653641412       -1.9113652005       -0.0130368888
 Ca         6.7572752995       -1.7363366395        5.6059327805
 Ca         5.6950571052        0.6072374055       11.2775833770
 Ca         3.3788851859       -2.0906542259        8.6498294507
 Ca         7.3853394023       -1.4240877670       14.0153804663
 Ca         5.4306918351        0.6142478783        2.7493264621
  C         3.9584538212       -2.6955407630        4.3005909737
  C         6.4748197721       -1.6393411435        9.2090495525
  C         5.3730242882        0.6553656693       15.4447095069
  C         4.1172985931       -2.6049911031       12.8427947330
  C         6.8774353389       -1.3670379271        0.5363131333
  C         5.3900295705        0.7079841813        6.9516062928
  O         6.0588773496       -3.5909108888        4.1931206636
  O         9.0205065103       -3.1599355156        9.9113468817
  O         7.6750173960       -0.3623550257       15.8162814170
  O         3.8252076401       -0.3709088057        3.8346092949
  O         6.5929242231       -0.4531481704        9.6038548058
  O         5.1245370141        1.8142183584       15.0145474273
  O         7.8078141666       -0.3451155154        4.3296892984
  O         5.7623379302       -2.5049983844        9.8478545769
  O         4.5275491262       -0.1741590601       15.8590946701
  O         7.1880760831       -4.2410845778       12.2084985148
  O         5.7869399490       -0.8975912622        1.0365603351
  O         4.4172093300        1.4563255387        6.6942698336
  O         4.0872234032        1.3586613485       12.2510844382
  O         6.8266051893       -4.3441204593        1.4247486077
  O         5.2090027775       -1.9207342562        7.1728094864
  O         5.2379358827       -1.5886373170       12.8863282474
  O         7.9991053067       -1.2297290866        1.1091354988
  O         6.5794658861        0.9156645112        7.1052734994
 Ca        -0.1305832218        3.9834053500       -0.1293777787
 Ca         3.2239701688        4.4040488969        5.7616927840
 Ca         2.4502866558        7.1093261511       11.5751037753
 Ca         0.2612332247        4.3207794224        8.5706376950
 Ca         3.3831358408        4.6234204430       14.3028295047
 Ca         1.8799522542        6.7382620844        2.9239430972
  C        -0.2790478893        4.8384510287        4.2215543839
  C         3.2536556458        4.3253166018       10.1465447841
  C         1.8153630647        6.4196219523       16.3816158714
  C        -0.1967397601        4.8683723948       12.7542468621
  C         3.3098567418        4.3105514679        1.5833747658
  C         2.2634688998        6.6412896166        7.9925032046
  O         1.5956201504        3.4008985192        4.7324659083
  O         4.1340993631        3.5335768102       10.5799933989
  O         2.9053144089        5.9474348051       15.9683371495
  O        -0.1180172528        7.1251015998        4.2869892687
  O         3.5226453468        6.8298554138        9.7786036090
  O         1.7738764935        9.3944369129       15.6805144637
  O         3.6174031831        6.9504071710        4.2144858287
  O         2.1144629261        4.0037111429        9.7320362294
  O         0.7048359708        6.2352851109       15.7532724542
  O         3.1937927293        2.8428749822       13.3278178144
  O         0.9729794546        5.4853682547        1.3181876327
  O        -0.3555121839        8.0672968817        7.0959631647
  O        -0.0783460208        8.3481055731       13.3873112239
  O         3.4800295477        3.0963255735        1.8448999981
  O         2.1234114670        5.4633234789        7.4977513414
  O         1.2417670796        5.3338361930       12.7001508624
  O         4.0842308524        5.2389807309        1.4246103220
  O         2.9347693288        7.5504829703        7.4171165418
 Ca         4.4711524322        2.5075367797       -0.0134461763
 Ca         7.5030999692        2.7220645579        5.5600588029
 Ca         5.7758073245        5.1978337892       11.6302329922
 Ca         4.4052399594        2.6278995605        8.5420038769
 Ca         7.3902076406        2.4041071054       13.9621484916
 Ca         6.1026145110        5.1509032817        2.9646381692
  C         4.4110043979        2.5341049038        4.2600303560
  C         7.4332037781        2.6650031583        9.8285415217
  C         6.0179057499        5.1107105097       15.7555672204
  C         4.2834969263        2.4769376401       12.7995906889
  C         7.3608185370        2.5364149194        1.3998414580
  C         5.8835857109        5.0979259903        7.1263971897
  O         5.5265641013        1.9042805939        4.4904181097
  O         8.5150228539        1.9240415110        9.7637538537
  O         7.1898361013        4.5251761314       15.6113298143
  O         4.4407531857        3.8181949018        4.0681421593
  O         7.5040565031        3.9721109345        9.9818706429
  O         5.8982988005        6.4199513336       15.7958623707
  O         7.3409590996        4.2134701546        4.2313661294
  O         6.2522560822        2.1247776385        9.7577101999
  O         4.9652445009        4.3440509950       15.8378178983
  O         7.4361800510        0.4990260424       12.7489377267
  O         6.2132410648        3.1751722254        1.4512435113
  O         4.7974721133        5.7579317226        7.0689182262
  O         4.1467834946        6.1943935128       12.8305114496
  O         7.3757024202        1.2650663434        1.4654720878
  O         5.8505459687        3.7841868519        7.0759242204
  O         5.4413627935        3.1568577598       12.8156708609
  O         8.4737587594        3.2012649269        1.2592678912
  O         7.0318153645        5.7095060516        7.2465158002
     120
 i =      112, E =     -2171.2708802000
 Ca        -0.2239004883       -0.2763278307       -0.0257762320
 Ca         2.8320044207       -0.0538855131        5.6757990961
 Ca         1.3825777285        2.5275786132       11.5710549335
 Ca        -0.3492643972       -0.0466279322        8.5504830029
 Ca         2.8743800743       -0.0701260737       14.0113082971
 Ca         1.3567793204        2.5022113090        2.8683273882
  C         0.2259843532        0.1017457686        4.2528533383
  C         2.7379337963        0.0646009754        9.9872298842
  C         1.4103300299        2.3300460326       15.6146993246
  C        -0.0534887040       -0.0307560501       12.8438461556
  C         2.6149991943        0.0295145565        1.4118287844
  C         1.3346661893        2.2870788144        7.1016039537
  O         1.0478794317       -0.7605262790        4.2174021523
  O         3.8826384775       -0.5265689659       10.1082105606
  O         2.4607624535        1.6019733095       15.6171410041
  O        -0.1216796924        1.2374787596        4.3037249786
  O         2.6775073147        1.3404205486        9.9804014549
  O         1.5025902288        3.6192405785       15.5309753636
  O         3.2952262534        1.8775758889        4.2245543616
  O         1.6679211209       -0.6890629479        9.7825452389
  O         0.1978600888        1.8185756889       15.7861876085
  O         2.8746366302       -2.1544592481       12.8424254179
  O         1.4795007788        0.6846444505        1.3331299135
  O         0.1949345040        2.9060080447        6.9836265514
  O        -0.4258539404        3.5668504236       12.7488692455
  O         2.5545123623       -1.2593663286        1.5533959515
  O         1.3261823358        0.9694018633        7.1881532745
  O         0.9718187405        0.5419894031       12.7443294888
  O         3.7378331045        0.6447705804        1.2408981043
  O         2.4460596342        2.9193824833        7.2622244935
 Ca         3.8634176229       -1.9081923166       -0.0136949923
 Ca         6.7501262612       -1.7273704667        5.6094175000
 Ca         5.7011272612        0.6082884732       11.2804229242
 Ca         3.3701039687       -2.0907976197        8.6559607516
 Ca         7.3822173730       -1.4104883619       14.0192397958
 Ca         5.4336618858        0.6199214934        2.7453378861
  C         3.9524864824       -2.6962228727        4.2987436217
  C         6.4681059494       -1.6347261243        9.2042027433
  C         5.3730701276        0.6590444634       15.4404251501
  C         4.1168649274       -2.6056120419       12.8418642664
  C         6.8774751879       -1.3610039906        0.5318911242
  C         5.3862771871        0.7083896833        6.9486294833
  O         6.0564906015       -3.5976245894        4.1967753925
  O         9.0287350273       -3.1622394078        9.9113242137
  O         7.6800633998       -0.3517291046       15.8218117198
  O         3.8328897274       -0.3639189428        3.8302489059
  O         6.5922820196       -0.4499719544        9.6005790368
  O         5.1235622645        1.8159351109       15.0064027724
  O         7.8073500165       -0.3459096127        4.3252002962
  O         5.7574985477       -2.5003772481        9.8440988607
  O         4.5305611625       -0.1686587960       15.8616951810
  O         7.1894761216       -4.2394470800       12.2024278839
  O         5.7862937966       -0.8949424970        1.0327111800
  O         4.4145588718        1.4569988879        6.6924009491
  O         4.0799585721        1.3603543466       12.2401887688
  O         6.8242206601       -4.3484564473        1.4222734732
  O         5.2024557569       -1.9233432881        7.1763260633
  O         5.2363626189       -1.5850008552       12.8784501139
  O         7.9975632502       -1.2245256604        1.1070551085
  O         6.5756789995        0.9151861293        7.1005742478
 Ca        -0.1353681518        3.9764797767       -0.1360417933
 Ca         3.2267917621        4.4029679153        5.7636561855
 Ca         2.4597870185        7.0994133949       11.5710242724
 Ca         0.2624580681        4.3173754134        8.5718812518
 Ca         3.3872174753        4.6274608832       14.2998464055
 Ca         1.8844841822        6.7280948638        2.9200252186
  C        -0.2759310272        4.8427688333        4.2222388972
  C         3.2570469019        4.3235830759       10.1514576374
  C         1.8151659915        6.4123470982       16.3857772102
  C        -0.1975812813        4.8683725794       12.7551405386
  C         3.3082777354        4.3074012034        1.5858597035
  C         2.2684140310        6.6371573799        7.9968171020
  O         1.6067820610        3.3951147838        4.7390619566
  O         4.1354757175        3.5322468303       10.5884004248
  O         2.9073395922        5.9462080702       15.9719060802
  O        -0.1255259906        7.1357859187        4.2817350019
  O         3.5343838713        6.8289186704        9.7723475899
  O         1.7758376071        9.4029063498       15.6806032241
  O         3.6168890239        6.9502520719        4.2199395467
  O         2.1204622423        4.0037993666        9.7292884210
  O         0.7058076180        6.2287574643       15.7554957892
  O         3.1920087611        2.8370032623       13.3378849169
  O         0.9676385990        5.4788413966        1.3138764699
  O        -0.3581988078        8.0678630742        7.0966756232
  O        -0.0769021744        8.3486757854       13.3932633884
  O         3.4802341538        3.0943514917        1.8470441562
  O         2.1249808326        5.4605858215        7.5012929903
  O         1.2437585127        5.3310262040       12.7081287121
  O         4.0817369542        5.2365157940        1.4295252872
  O         2.9380976537        7.5459524525        7.4194230752
 Ca         4.4734861085        2.5068171888       -0.0147829479
 Ca         7.5094047276        2.7234591378        5.5615557344
 Ca         5.7782879885        5.2003393307       11.6353713518
 Ca         4.4057187551        2.6303818976        8.5431198899
 Ca         7.3937847251        2.4048721647       13.9570748126
 Ca         6.1077615115        5.1557631256        2.9640988378
  C         4.4141147429        2.5348883903        4.2599634093
  C         7.4385821283        2.6692610078        9.8265823078
  C         6.0236204467        5.1133284783       15.7572471628
  C         4.2783573711        2.4737475356       12.7993964105
  C         7.3625831272        2.5366024660        1.3999582407
  C         5.8848529734        5.0992061823        7.1258649867
  O         5.5286834163        1.9041879655        4.4940220014
  O         8.5206607619        1.9282305786        9.7599380406
  O         7.1969294410        4.5303427300       15.6121176061
  O         4.4436975498        3.8189112093        4.0670282810
  O         7.5122485738        3.9764560391        9.9810684107
  O         5.9022241413        6.4228912747       15.8012920698
  O         7.3394849198        4.2097013775        4.2304264436
  O         6.2587775539        2.1318139900        9.7588307488
  O         4.9755157320        4.3452479398       15.8360916074
  O         7.4362897890        0.4962485154       12.7476698193
  O         6.2147402483        3.1752608077        1.4505507602
  O         4.7998898532        5.7602421473        7.0678948721
  O         4.1445108160        6.1960898282       12.8309767798
  O         7.3786810048        1.2654253403        1.4666600858
  O         5.8515383532        3.7852334905        7.0765847115
  O         5.4368644615        3.1556093696       12.8169491629
  O         8.4743709390        3.2016836541        1.2587579067
  O         7.0329938121        5.7098632488        7.2462363243
     120
 i =      113, E =     -2171.2882331498
 Ca        -0.2248502399       -0.2796198173       -0.0271957673
 Ca         2.8333079137       -0.0568422243        5.6735046454
 Ca         1.3820398817        2.5259560044       11.5718202314
 Ca        -0.3527844804       -0.0453271777        8.5512388039
 Ca         2.8724667486       -0.0699285552       14.0100283735
 Ca         1.3547002869        2.5066762018        2.8724635213
  C         0.2286902633        0.1031548732        4.2525314100
  C         2.7355395702        0.0664982448        9.9869289742
  C         1.4087047371        2.3270951083       15.6145371413
  C        -0.0568350854       -0.0326611336       12.8479320743
  C         2.6081927669        0.0300497973        1.4098433198
  C         1.3318003930        2.2815312391        7.1024057562
  O         1.0455620579       -0.7627540187        4.2173394518
  O         3.8809128667       -0.5229040304       10.1119804907
  O         2.4560239662        1.5944241720       15.6179471259
  O        -0.1250044114        1.2358047642        4.3036625253
  O         2.6713745075        1.3421204943        9.9785932059
  O         1.5051415330        3.6156056063       15.5283302203
  O         3.2994786810        1.8770107472        4.2231703222
  O         1.6665570342       -0.6900021414        9.7786888176
  O         0.1947340055        1.8179839923       15.7887765799
  O         2.8721853709       -2.1582334328       12.8424291562
  O         1.4733301720        0.6864157619        1.3346267216
  O         0.1916059362        2.9009777213        6.9839859523
  O        -0.4302852586        3.5667368846       12.7486901100
  O         2.5475491934       -1.2597684873        1.5534273343
  O         1.3232381272        0.9642696234        7.1863962792
  O         0.9685404313        0.5401491473       12.7425638448
  O         3.7315936755        0.6428386179        1.2366681801
  O         2.4413686137        2.9136037215        7.2667187985
 Ca         3.8614884192       -1.9050434942       -0.0142115750
 Ca         6.7431455921       -1.7184090154        5.6127710330
 Ca         5.7070010032        0.6094860558       11.2832745149
 Ca         3.3616203690       -2.0911447360        8.6623800617
 Ca         7.3786731304       -1.3970849404       14.0231193642
 Ca         5.4370882169        0.6259421550        2.7410167388
  C         3.9455650636       -2.6973429746        4.2966095518
  C         6.4615846015       -1.6302265023        9.1996980050
  C         5.3733088631        0.6626870285       15.4363941552
  C         4.1164487765       -2.6059323008       12.8408033837
  C         6.8775588443       -1.3552840844        0.5278475440
  C         5.3825940201        0.7086795418        6.9456459889
  O         6.0530032155       -3.6061823721        4.1983537656
  O         9.0370671089       -3.1646840899        9.9111881501
  O         7.6853893355       -0.3412695552       15.8272717090
  O         3.8397895436       -0.3588410032        3.8267163236
  O         6.5916691669       -0.4467777621        9.5969750425
  O         5.1228087748        1.8177410942       14.9983219473
  O         7.8061763735       -0.3469754657        4.3203018022
  O         5.7529422518       -2.4959421624        9.8404110695
  O         4.5341404859       -0.1636047960       15.8642097713
  O         7.1907932524       -4.2374848511       12.1959087042
  O         5.7855867599       -0.8925164026        1.0293473906
  O         4.4120052639        1.4573828757        6.6910038651
  O         4.0720716292        1.3624222658       12.2292765419
  O         6.8225558795       -4.3532138651        1.4196539067
  O         5.1970448553       -1.9262508942        7.1802988343
  O         5.2347049755       -1.5810217865       12.8698057963
  O         7.9962428489       -1.2193728374        1.1053525536
  O         6.5716941054        0.9140747005        7.0946622825
 Ca        -0.1403288632        3.9698487511       -0.1430884836
 Ca         3.2298147156        4.4019977826        5.7658739377
 Ca         2.4689547242        7.0891173996       11.5669630659
 Ca         0.2636249541        4.3138926273        8.5729371203
 Ca         3.3913209049        4.6313902646       14.2970099256
 Ca         1.8890416957        6.7178692792        2.9160119815
  C        -0.2733457443        4.8477431390        4.2231243687
  C         3.2604779797        4.3219047100       10.1562713394
  C         1.8150060072        6.4055539655       16.3896019304
  C        -0.1981753721        4.8683044898       12.7561897014
  C         3.3067149896        4.3044624309        1.5882071301
  C         2.2730509621        6.6333519209        8.0008010856
  O         1.6187071057        3.3888292639        4.7452060960
  O         4.1368451409        3.5311287215       10.5969589853
  O         2.9089652870        5.9449215611       15.9746014395
  O        -0.1319259299        7.1459355262        4.2753536359
  O         3.5459053428        6.8283671554        9.7663290159
  O         1.7779131370        9.4115727890       15.6806559162
  O         3.6160226210        6.9497235635        4.2255049009
  O         2.1264470229        4.0045427597        9.7264999671
  O         0.7066455330        6.2226485964       15.7572291492
  O         3.1902975282        2.8309942316       13.3473549066
  O         0.9619319174        5.4722551276        1.3098570143
  O        -0.3604177535        8.0684559905        7.0966355577
  O        -0.0751648749        8.3490563207       13.3992287865
  O         3.4804080271        3.0925743073        1.8490700284
  O         2.1266035435        5.4578591325        7.5043857657
  O         1.2460577445        5.3281616783       12.7165737408
  O         4.0788323518        5.2341998544        1.4356408355
  O         2.9414810932        7.5414333600        7.4212882968
 Ca         4.4756859529        2.5062178661       -0.0161450597
 Ca         7.5156196863        2.7247221164        5.5632802365
 Ca         5.7809188175        5.2027505705       11.6405217629
 Ca         4.4062467812        2.6327309036        8.5442385362
 Ca         7.3973491884        2.4057822491       13.9520266121
 Ca         6.1130123798        5.1606235384        2.9635759703
  C         4.4172450156        2.5355622987        4.2599711506
  C         7.4445858907        2.6739384542        9.8247629039
  C         6.0300155470        5.1163771973       15.7589329998
  C         4.2732000143        2.4706864899       12.7993015864
  C         7.3642910127        2.5367345608        1.4000928744
  C         5.8861290597        5.1004354810        7.1253470814
  O         5.5312731195        1.9041202583        4.4977083766
  O         8.5267647367        1.9329217413        9.7560129262
  O         7.2042517832        4.5353018116       15.6124728580
  O         4.4468369575        3.8196468887        4.0660856966
  O         7.5201479299        3.9811502978        9.9802801159
  O         5.9065310587        6.4255108009       15.8065452172
  O         7.3381813308        4.2056658303        4.2295034049
  O         6.2644353629        2.1379695056        9.7588973651
  O         4.9840666590        4.3471007180       15.8357081521
  O         7.4366366368        0.4936693252       12.7463095003
  O         6.2160936912        3.1752694265        1.4498062805
  O         4.8023137578        5.7626601877        7.0671030669
  O         4.1425976234        6.1978650188       12.8314244388
  O         7.3815504108        1.2656341457        1.4676505326
  O         5.8523787467        3.7862086987        7.0772752699
  O         5.4318091566        3.1542025233       12.8184696865
  O         8.4750662983        3.2021652335        1.2584445509
  O         7.0340673440        5.7101940016        7.2456038733
     120
 i =      114, E =     -2171.3049237734
 Ca        -0.2253988425       -0.2827600522       -0.0286156766
 Ca         2.8346516616       -0.0598777650        5.6711361141
 Ca         1.3815011170        2.5242629732       11.5725471046
 Ca        -0.3560655861       -0.0437943893        8.5519667841
 Ca         2.8704259103       -0.0697016325       14.0087415095
 Ca         1.3526264188        2.5112751642        2.8768398006
  C         0.2313717675        0.1044675221        4.2521971442
  C         2.7330694668        0.0682589272        9.9865504613
  C         1.4070568870        2.3239048926       15.6144095709
  C        -0.0598352739       -0.0343358721       12.8524586420
  C         2.6011258899        0.0303581816        1.4079326713
  C         1.3286539346        2.2758806677        7.1032131905
  O         1.0432830289       -0.7649203053        4.2175480632
  O         3.8790827425       -0.5194730765       10.1156463523
  O         2.4513343255        1.5860855922       15.6192062276
  O        -0.1282846748        1.2340114516        4.3036307322
  O         2.6650822054        1.3438578682        9.9765135269
  O         1.5078295623        3.6118925975       15.5257453898
  O         3.3039997608        1.8761633073        4.2216588534
  O         1.6652404035       -0.6910228474        9.7753636402
  O         0.1917876745        1.8172092258       15.7914153340
  O         2.8697345931       -2.1617675123       12.8422310877
  O         1.4674126617        0.6881720606        1.3363802223
  O         0.1882068255        2.8961800145        6.9845058789
  O        -0.4344098187        3.5665186708       12.7487083881
  O         2.5407188860       -1.2600608160        1.5532517296
  O         1.3209377069        0.9587129369        7.1843610378
  O         0.9653006172        0.5386735085       12.7408713226
  O         3.7255680501        0.6406196201        1.2325030103
  O         2.4365694373        2.9081176733        7.2712099796
 Ca         3.8596508358       -1.9019801439       -0.0146250200
 Ca         6.7360908642       -1.7094346214        5.6159961772
 Ca         5.7127892289        0.6107157805       11.2860969424
 Ca         3.3535352963       -2.0917672368        8.6691964838
 Ca         7.3745231025       -1.3838745508       14.0270978803
 Ca         5.4408632263        0.6321853320        2.7364458185
  C         3.9378091394       -2.6986904128        4.2942178723
  C         6.4554375323       -1.6257120930        9.1947672798
  C         5.3739796224        0.6664566173       15.4323871026
  C         4.1161710715       -2.6061929092       12.8395769530
  C         6.8774775162       -1.3500329792        0.5241897134
  C         5.3787292258        0.7085533233        6.9424023589
  O         6.0507011291       -3.6116406821        4.1998367121
  O         9.0454554330       -3.1674546264        9.9109418753
  O         7.6905435540       -0.3309875551       15.8326947185
  O         3.8478729787       -0.3535707840        3.8230401073
  O         6.5914045521       -0.4431937844        9.5937635037
  O         5.1221629455        1.8193074918       14.9903572574
  O         7.8041483097       -0.3481804869        4.3147385904
  O         5.7485099303       -2.4917930606        9.8369497967
  O         4.5381768723       -0.1589948768       15.8666704835
  O         7.1921610650       -4.2352492322       12.1894948400
  O         5.7847885609       -0.8904067882        1.0266222956
  O         4.4094916817        1.4574754045        6.6902048549
  O         4.0643667138        1.3641803812       12.2176921089
  O         6.8215308042       -4.3587160764        1.4168499275
  O         5.1931339200       -1.9297802222        7.1852666831
  O         5.2326714037       -1.5769095105       12.8600922179
  O         7.9951384235       -1.2142440083        1.1040286211
  O         6.5681734693        0.9115065591        7.0882427649
 Ca        -0.1454578496        3.9637434769       -0.1504441013
 Ca         3.2329695928        4.4012124377        5.7684154803
 Ca         2.4776046099        7.0784410841       11.5628024404
 Ca         0.2647491160        4.3104156839        8.5738771474
 Ca         3.3954125912        4.6353134364       14.2942346682
 Ca         1.8934308730        6.7080708456        2.9121691066
  C        -0.2709023232        4.8532804796        4.2241909117
  C         3.2640847075        4.3205648743       10.1611055778
  C         1.8146928302        6.3994450589       16.3929663831
  C        -0.1986543529        4.8683853967       12.7574309213
  C         3.3047528283        4.3015973578        1.5905769564
  C         2.2772623897        6.6291151073        8.0048297105
  O         1.6298527879        3.3817802038        4.7518518643
  O         4.1379412829        3.5301776615       10.6054830328
  O         2.9102415051        5.9435606268       15.9765040914
  O        -0.1368146585        7.1551310555        4.2686954059
  O         3.5572416620        6.8277726362        9.7602283012
  O         1.7798097739        9.4204895753       15.6807685324
  O         3.6146533016        6.9488286002        4.2310904175
  O         2.1324804872        4.0058762331        9.7236671137
  O         0.7073941721        6.2169101832       15.7583317418
  O         3.1892892005        2.8252091831       13.3561580543
  O         0.9561489509        5.4657436818        1.3060780910
  O        -0.3623722628        8.0694389363        7.0956746017
  O        -0.0731726613        8.3496038555       13.4051036526
  O         3.4806770428        3.0909682488        1.8510961900
  O         2.1280960227        5.4549359986        7.5064013680
  O         1.2486087770        5.3250047879       12.7260713682
  O         4.0752096424        5.2329497726        1.4424443527
  O         2.9448911214        7.5371297265        7.4227124196
 Ca         4.4777449293        2.5057019089       -0.0176255534
 Ca         7.5217520434        2.7257980408        5.5653188323
 Ca         5.7837051560        5.2051050091       11.6457163380
 Ca         4.4067649897        2.6350172100        8.5454900826
 Ca         7.4009346317        2.4068407051       13.9469267198
 Ca         6.1183459227        5.1655132932        2.9630380421
  C         4.4206126731        2.5361866955        4.2600572724
  C         7.4507393259        2.6788384976        9.8230234760
  C         6.0366340126        5.1194605156       15.7606482395
  C         4.2679372981        2.4674707739       12.7991244766
  C         7.3659599094        2.5368130100        1.4002445800
  C         5.8873183779        5.1016413613        7.1248257922
  O         5.5343435249        1.9040837170        4.5013545803
  O         8.5328802796        1.9379607871        9.7518434428
  O         7.2121090905        4.5402733502       15.6123098058
  O         4.4501284482        3.8203185420        4.0652361513
  O         7.5279675966        3.9863028690        9.9795516032
  O         5.9113144361        6.4280022188       15.8115335382
  O         7.3370596866        4.2013960223        4.2286306835
  O         6.2699071995        2.1436801602        9.7587344673
  O         4.9918072652        4.3491021851       15.8354457486
  O         7.4372283099        0.4913655000       12.7449022148
  O         6.2173762464        3.1752008976        1.4490051512
  O         4.8048486884        5.7652216095        7.0664861389
  O         4.1410838784        6.1996785237       12.8318772732
  O         7.3843889984        1.2657150200        1.4684363002
  O         5.8531067092        3.7871265921        7.0779896471
  O         5.4260659845        3.1525522760       12.8200685011
  O         8.4757743944        3.2027519841        1.2583458526
  O         7.0351588920        5.7105686214        7.2446003362
     120
 i =      115, E =     -2171.3211379272
 Ca        -0.2256669990       -0.2858114109       -0.0299563964
 Ca         2.8359883676       -0.0629548888        5.6687471337
 Ca         1.3810447933        2.5225793745       11.5732732227
 Ca        -0.3592146729       -0.0421294579        8.5525363312
 Ca         2.8683577207       -0.0694035521       14.0073567483
 Ca         1.3505665732        2.5158944708        2.8813963442
  C         0.2340949868        0.1056732266        4.2519172890
  C         2.7305174650        0.0699914448        9.9861465358
  C         1.4055080553        2.3204227754       15.6143224425
  C        -0.0625887475       -0.0358285344       12.8573756642
  C         2.5940744723        0.0306204514        1.4061165434
  C         1.3254535240        2.2702541515        7.1039829045
  O         1.0408577809       -0.7671581491        4.2179423988
  O         3.8771449877       -0.5161771237       10.1192391834
  O         2.4469382669        1.5775775543       15.6209105606
  O        -0.1316560800        1.2321533279        4.3036194827
  O         2.6586194725        1.3456340767        9.9742454372
  O         1.5105972518        3.6079765238       15.5232140029
  O         3.3087969246        1.8750628765        4.2199563172
  O         1.6639425095       -0.6920573181        9.7725513979
  O         0.1889570086        1.8163605460       15.7940698168
  O         2.8674000906       -2.1655359915       12.8419554814
  O         1.4618209147        0.6897714034        1.3382241026
  O         0.1846499791        2.8915486016        6.9852338425
  O        -0.4386061914        3.5665036990       12.7489639758
  O         2.5339405522       -1.2600448248        1.5529109411
  O         1.3191850328        0.9525499523        7.1819777294
  O         0.9619739299        0.5375225569       12.7392591183
  O         3.7199171894        0.6383790753        1.2284190330
  O         2.4318791289        2.9027795210        7.2755659027
 Ca         3.8578895322       -1.8988190074       -0.0149403446
 Ca         6.7290483498       -1.7002989309        5.6191640612
 Ca         5.7182741807        0.6121290232       11.2888065397
 Ca         3.3456564613       -2.0925159591        8.6760946305
 Ca         7.3701977227       -1.3706892121       14.0309663989
 Ca         5.4449767801        0.6387660531        2.7315720891
  C         3.9293965499       -2.7005519347        4.2917232460
  C         6.4498154330       -1.6217783945        9.1906652064
  C         5.3749174661        0.6703560672       15.4285810568
  C         4.1158500455       -2.6059880414       12.8380499057
  C         6.8772462543       -1.3450031977        0.5205635257
  C         5.3752222775        0.7079399039        6.9396275982
  O         6.0485083657       -3.6164539545        4.2015104783
  O         9.0541940726       -3.1702428979        9.9108284206
  O         7.6952403418       -0.3209170253       15.8377455556
  O         3.8574918528       -0.3492086197        3.8195145824
  O         6.5912040052       -0.4402028046        9.5904289066
  O         5.1212406521        1.8207573715       14.9822234642
  O         7.8016049489       -0.3491584044        4.3087674376
  O         5.7440332390       -2.4876076172        9.8341891828
  O         4.5424623557       -0.1545779376       15.8690041609
  O         7.1934680754       -4.2327172847       12.1834210535
  O         5.7840823494       -0.8882430172        1.0243649179
  O         4.4068209513        1.4576369549        6.6897531605
  O         4.0572497372        1.3660730802       12.2059411779
  O         6.8201902841       -4.3648250156        1.4139507033
  O         5.1882382365       -1.9344646707        7.1906972953
  O         5.2302742172       -1.5729963612       12.8498183911
  O         7.9940105989       -1.2090990096        1.1028561421
  O         6.5654052923        0.9083658375        7.0817469181
 Ca        -0.1504851754        3.9580464998       -0.1578752724
 Ca         3.2363824250        4.4005067754        5.7712899941
 Ca         2.4860565799        7.0676780737       11.5587369034
 Ca         0.2659548963        4.3069635423        8.5747871977
 Ca         3.3994854490        4.6389925944       14.2915433750
 Ca         1.8979631129        6.6983032783        2.9085123035
  C        -0.2688932163        4.8594772922        4.2252756709
  C         3.2678548095        4.3195008211       10.1652903206
  C         1.8146362248        6.3937274486       16.3960040680
  C        -0.1987577059        4.8682344942       12.7585589344
  C         3.3026757373        4.2987394269        1.5928125985
  C         2.2811076321        6.6261791795        8.0082469464
  O         1.6398689549        3.3744783794        4.7586332791
  O         4.1387401373        3.5291302286       10.6140631797
  O         2.9112081140        5.9419311867       15.9781711964
  O        -0.1402503994        7.1634841072        4.2627007604
  O         3.5683694975        6.8269490996        9.7546246409
  O         1.7817060294        9.4295835749       15.6809390036
  O         3.6130995911        6.9476631973        4.2365513303
  O         2.1386115933        4.0073284163        9.7211168830
  O         0.7083379112        6.2111048831       15.7585282375
  O         3.1904651171        2.8193893680       13.3644040258
  O         0.9506037741        5.4594863178        1.3027346532
  O        -0.3652110392        8.0702453816        7.0936822866
  O        -0.0708368840        8.3501081024       13.4108426117
  O         3.4814468248        3.0891852057        1.8535053399
  O         2.1297885630        5.4524231374        7.5086807774
  O         1.2509296457        5.3214739276       12.7366519406
  O         4.0710955552        5.2325850750        1.4492154198
  O         2.9487349314        7.5326762683        7.4236060520
 Ca         4.4796908456        2.5052711770       -0.0191572107
 Ca         7.5277711569        2.7267327413        5.5676401768
 Ca         5.7865146931        5.2074045404       11.6508875767
 Ca         4.4072968099        2.6372544153        8.5467920132
 Ca         7.4044810153        2.4079619191       13.9417857207
 Ca         6.1238344356        5.1703781308        2.9625889905
  C         4.4243511701        2.5367257304        4.2602077803
  C         7.4569566634        2.6839681115        9.8213075378
  C         6.0433954598        5.1224912264       15.7623500152
  C         4.2627603695        2.4639689891       12.7986104099
  C         7.3676473581        2.5368423734        1.4003621810
  C         5.8885066529        5.1028672977        7.1243495616
  O         5.5377565333        1.9040923121        4.5048148843
  O         8.5387461944        1.9429993169        9.7474962558
  O         7.2208629407        4.5456761348       15.6119968305
  O         4.4534856298        3.8209147788        4.0643957023
  O         7.5361015567        3.9918757569        9.9788887921
  O         5.9164215012        6.4304834700       15.8162780948
  O         7.3359898512        4.1969358993        4.2277002208
  O         6.2753924255        2.1490134461        9.7585686049
  O         4.9990545474        4.3511410205       15.8351302499
  O         7.4380209148        0.4892933447       12.7433533187
  O         6.2185782822        3.1750376085        1.4482096195
  O         4.8075044984        5.7679233301        7.0659616352
  O         4.1399046966        6.2015635077       12.8323983499
  O         7.3873107971        1.2657762934        1.4690126885
  O         5.8537127143        3.7880225718        7.0786509084
  O         5.4200077100        3.1506977308       12.8214604548
  O         8.4764923051        3.2035089611        1.2583595987
  O         7.0363521386        5.7110298435        7.2433240373
     120
 i =      116, E =     -2171.3372497899
 Ca        -0.2256712794       -0.2887685497       -0.0312566837
 Ca         2.8373764507       -0.0660889585        5.6661176204
 Ca         1.3806510283        2.5209416391       11.5739819464
 Ca        -0.3621924393       -0.0403244038        8.5530476333
 Ca         2.8662991904       -0.0690945737       14.0059124433
 Ca         1.3485363228        2.5205815437        2.8861946430
  C         0.2367155545        0.1068462414        4.2516687982
  C         2.7279540624        0.0716734148        9.9857162969
  C         1.4040791488        2.3167628997       15.6143082983
  C        -0.0651528641       -0.0371729133       12.8626657022
  C         2.5872044196        0.0308828975        1.4043933257
  C         1.3222460146        2.2646053938        7.1046901775
  O         1.0381381443       -0.7695399307        4.2184257827
  O         3.8750997418       -0.5130158372       10.1226002567
  O         2.4427384598        1.5693457713       15.6228188751
  O        -0.1350704154        1.2302425498        4.3036212191
  O         2.6520426906        1.3474048217        9.9718747819
  O         1.5135126369        3.6039333326       15.5208007795
  O         3.3137909197        1.8737471674        4.2180975992
  O         1.6626789042       -0.6930349088        9.7702526044
  O         0.1862801273        1.8155553795       15.7966317061
  O         2.8651101118       -2.1693737868       12.8416257022
  O         1.4566103254        0.6911209234        1.3400604403
  O         0.1808555215        2.8868738746        6.9862541096
  O        -0.4428048322        3.5665253469       12.7493583621
  O         2.5272705959       -1.2596859264        1.5522819516
  O         1.3174566793        0.9458040571        7.1791333102
  O         0.9584536561        0.5365789820       12.7376815544
  O         3.7151649938        0.6362478183        1.2246602224
  O         2.4273135987        2.8973694296        7.2798604323
 Ca         3.8562820067       -1.8956764552       -0.0152093674
 Ca         6.7220336642       -1.6911584197        5.6223475011
 Ca         5.7236984213        0.6134757162       11.2913955184
 Ca         3.3380174209       -2.0934214776        8.6831835006
 Ca         7.3655153649       -1.3576949343       14.0347436590
 Ca         5.4493703896        0.6454868588        2.7265646255
  C         3.9203539252       -2.7025507700        4.2891309501
  C         6.4445119405       -1.6179360970        9.1864675343
  C         5.3761086796        0.6742404846       15.4247617269
  C         4.1156862814       -2.6057785619       12.8362892004
  C         6.8768861153       -1.3403303220        0.5174130072
  C         5.3718826975        0.7070015006        6.9369434240
  O         6.0459910725       -3.6207264148        4.2034925389
  O         9.0629835826       -3.1731375262        9.9108136803
  O         7.6993149162       -0.3106554085       15.8427072862
  O         3.8671876383       -0.3458953651        3.8162747302
  O         6.5914747029       -0.4370510198        9.5876886799
  O         5.1204042209        1.8220064626       14.9744537317
  O         7.7986211910       -0.3502229332        4.3027936326
  O         5.7395660029       -2.4834918896        9.8318139250
  O         4.5469763988       -0.1504583144       15.8712799022
  O         7.1950477254       -4.2301734274       12.1779198558
  O         5.7833323031       -0.8862176019        1.0225286302
  O         4.4042456346        1.4574199472        6.6898033201
  O         4.0502389581        1.3676973825       12.1945071909
  O         6.8185395096       -4.3709141301        1.4107123957
  O         5.1825968575       -1.9390470633        7.1958057623
  O         5.2275025575       -1.5693008911       12.8389507138
  O         7.9928853205       -1.2040950863        1.1017647598
  O         6.5629579322        0.9046604484        7.0756673028
 Ca        -0.1555261249        3.9526288871       -0.1657032281
 Ca         3.2398270222        4.3999283995        5.7743558472
 Ca         2.4941310849        7.0567729067       11.5546519476
 Ca         0.2671963423        4.3036302026        8.5756840387
 Ca         3.4034714822        4.6426684706       14.2888319781
 Ca         1.9025665181        6.6884424515        2.9048477878
  C        -0.2667349745        4.8659303928        4.2263943090
  C         3.2717474651        4.3187229599       10.1693485675
  C         1.8142323332        6.3883964240       16.3984247011
  C        -0.1987734542        4.8682309571       12.7597467884
  C         3.3004779838        4.2960098104        1.5950891465
  C         2.2846572018        6.6230089670        8.0115467068
  O         1.6492425929        3.3663829505        4.7655890859
  O         4.1394544196        3.5282427616       10.6221712162
  O         2.9125005935        5.9402827631       15.9797293752
  O        -0.1413806653        7.1704708861        4.2595947493
  O         3.5795793051        6.8255419649        9.7492398007
  O         1.7834786737        9.4386267636       15.6811046190
  O         3.6110924187        6.9464084455        4.2420056602
  O         2.1446866052        4.0090166064        9.7186678169
  O         0.7094011561        6.2048357931       15.7584923205
  O         3.1925837904        2.8121514069       13.3740469298
  O         0.9455848968        5.4535357562        1.2997436317
  O        -0.3692669865        8.0708814562        7.0910192112
  O        -0.0683852973        8.3509591020       13.4161618057
  O         3.4825387046        3.0874339057        1.8562654304
  O         2.1314897991        5.4498480053        7.5104908153
  O         1.2529756766        5.3177802366       12.7481292128
  O         4.0664929100        5.2327098104        1.4555692951
  O         2.9527182449        7.5285313250        7.4241164578
 Ca         4.4815177693        2.5048853670       -0.0207568979
 Ca         7.5336925449        2.7274995874        5.5702265027
 Ca         5.7894187782        5.2096299789       11.6560546257
 Ca         4.4078179282        2.6394529634        8.5482023269
 Ca         7.4080041678        2.4092084504       13.9366015966
 Ca         6.1293722463        5.1752539910        2.9621383461
  C         4.4283478376        2.5371764641        4.2603861504
  C         7.4634436795        2.6894031422        9.8194796769
  C         6.0504243777        5.1254362176       15.7639866552
  C         4.2579055578        2.4600239979       12.7977152960
  C         7.3693314186        2.5368599848        1.4004586188
  C         5.8897075571        5.1041187803        7.1238809918
  O         5.5414247194        1.9041624698        4.5079490436
  O         8.5443795420        1.9479166355        9.7429935218
  O         7.2299582483        4.5515846096       15.6122456376
  O         4.4568610641        3.8213978713        4.0634933466
  O         7.5445518675        3.9975268382        9.9780092884
  O         5.9218361521        6.4328784882       15.8207831256
  O         7.3350193832        4.1923412961        4.2268068487
  O         6.2810459106        2.1540843626        9.7585517877
  O         5.0060330750        4.3533176801       15.8345539109
  O         7.4390239225        0.4874659033       12.7417392801
  O         6.2197292940        3.1747988759        1.4473732607
  O         4.8102961302        5.7707530752        7.0654392394
  O         4.1390360710        6.2035007017       12.8329417756
  O         7.3903831262        1.2658351046        1.4694328795
  O         5.8542345410        3.7889036336        7.0793148471
  O         5.4139316888        3.1486806352       12.8224780870
  O         8.4770892289        3.2045341772        1.2585205218
  O         7.0375784941        5.7115146856        7.2417088106
     120
 i =      117, E =     -2171.3533526154
 Ca        -0.2255384539       -0.2916508847       -0.0325178274
 Ca         2.8387504862       -0.0692308727        5.6634263730
 Ca         1.3802985529        2.5193258898       11.5746813438
 Ca        -0.3650432878       -0.0384510066        8.5534972034
 Ca         2.8642483590       -0.0687650929       14.0044653293
 Ca         1.3465418970        2.5252486256        2.8910427603
  C         0.2393327665        0.1079966357        4.2514459564
  C         2.7253792607        0.0733356138        9.9852794405
  C         1.4026782237        2.3130615229       15.6143237234
  C        -0.0676752218       -0.0384791138       12.8681089387
  C         2.5804511463        0.0311488029        1.4027140909
  C         1.3190441134        2.2589376328        7.1053525484
  O         1.0352936273       -0.7720088441        4.2189816560
  O         3.8730534274       -0.5098798403       10.1258771656
  O         2.4385621956        1.5612670443       15.6247360679
  O        -0.1385539685        1.2282770220        4.3035775024
  O         2.6454283859        1.3491566424        9.9694685244
  O         1.5165800620        3.5998033955       15.5183734572
  O         3.3188726093        1.8723510160        4.2161652892
  O         1.6614075749       -0.6940126965        9.7681617576
  O         0.1836837263        1.8147142778       15.7991586048
  O         2.8628770369       -2.1732213967       12.8412640875
  O         1.4515969721        0.6923855632        1.3418925947
  O         0.1769366650        2.8821347733        6.9873974724
  O        -0.4469659094        3.5665888915       12.7498010408
  O         2.5205779050       -1.2592671304        1.5515636513
  O         1.3156659460        0.9389884217        7.1761035711
  O         0.9549276970        0.5357662146       12.7361261827
  O         3.7106494878        0.6340329900        1.2211018453
  O         2.4227401405        2.8919851752        7.2842758833
 Ca         3.8547340620       -1.8925329127       -0.0154360882
 Ca         6.7150914644       -1.6820429369        5.6254386634
 Ca         5.7289562917        0.6148623546       11.2939679184
 Ca         3.3305263230       -2.0943895205        8.6903081939
 Ca         7.3607576280       -1.3448454090       14.0384480215
 Ca         5.4538785912        0.6522704597        2.7214822658
  C         3.9110379095       -2.7047103824        4.2864965075
  C         6.4395365920       -1.6144149208        9.1826657794
  C         5.3773758489        0.6780935614       15.4211317337
  C         4.1155797254       -2.6054514269       12.8344643552
  C         6.8765605112       -1.3359099477        0.5144404466
  C         5.3686611256        0.7059705769        6.9344234942
  O         6.0433959935       -3.6247172626        4.2056279184
  O         9.0717881288       -3.1759111691        9.9108333594
  O         7.7033485412       -0.3002118516       15.8476011195
  O         3.8770033414       -0.3431075840        3.8131774509
  O         6.5917788748       -0.4341628690        9.5847111958
  O         5.1195654946        1.8231730343       14.9668403122
  O         7.7954877445       -0.3512866375        4.2968319001
  O         5.7350736978       -2.4792772030        9.8297313306
  O         4.5514861465       -0.1464028452       15.8734626705
  O         7.1966237290       -4.2274573901       12.1725283447
  O         5.7826837599       -0.8842504964        1.0208193123
  O         4.4016253221        1.4570883402        6.6900717755
  O         4.0432746405        1.3692193304       12.1832307974
  O         6.8167423244       -4.3769972877        1.4073568398
  O         5.1768304377       -1.9434985364        7.2009299262
  O         5.2245120913       -1.5656078749       12.8279727459
  O         7.9918404496       -1.1991695354        1.1008146093
  O         6.5606569832        0.9008996396        7.0696151440
 Ca        -0.1605538289        3.9473801284       -0.1736291741
 Ca         3.2433270871        4.3993793374        5.7774713144
 Ca         2.5020318367        7.0458154812       11.5506358117
 Ca         0.2684555960        4.3003420024        8.5765676309
 Ca         3.4073998380        4.6462185618       14.2861419790
 Ca         1.9071396936        6.6786860296        2.9012579051
  C        -0.2647150587        4.8725601723        4.2275290683
  C         3.2756455530        4.3180504984       10.1731700968
  C         1.8138271933        6.3833384304       16.4006042188
  C        -0.1986552685        4.8682344757       12.7609764377
  C         3.2983078525        4.2933146750        1.5972745195
  C         2.2880297979        6.6202680857        8.0144982546
  O         1.6586073828        3.3582491156        4.7725935551
  O         4.1401322664        3.5273878878       10.6301058361
  O         2.9135882996        5.9385384885       15.9811969148
  O        -0.1416411722        7.1786446521        4.2552637377
  O         3.5908981253        6.8239265160        9.7439546487
  O         1.7853768608        9.4475859875       15.6812166369
  O         3.6089558818        6.9450917893        4.2474615823
  O         2.1507034217        4.0107252600        9.7163181255
  O         0.7104113776        6.1983598973       15.7583155365
  O         3.1942099904        2.8049689141       13.3843205096
  O         0.9407346699        5.4476687514        1.2970024390
  O        -0.3737832844        8.0712296008        7.0882538939
  O        -0.0657916880        8.3517139958       13.4213852533
  O         3.4837562352        3.0856595830        1.8591475733
  O         2.1331904863        5.4475368866        7.5124102461
  O         1.2548985541        5.3139108074       12.7597427091
  O         4.0618265699        5.2329736466        1.4618608988
  O         2.9567162740        7.5244291540        7.4244593883
 Ca         4.4832744980        2.5045319656       -0.0223635084
 Ca         7.5395220292        2.7282043091        5.5728987502
 Ca         5.7923255153        5.2117981254       11.6611828682
 Ca         4.4083384304        2.6416071904        8.5496294643
 Ca         7.4114777149        2.4104873671       13.9314535774
 Ca         6.1349320847        5.1800771614        2.9617189906
  C         4.4323667568        2.5375555790        4.2605812353
  C         7.4699547224        2.6947854786        9.8174653908
  C         6.0575007014        5.1283562356       15.7656178347
  C         4.2531939708        2.4560281162       12.7967167423
  C         7.3709931090        2.5368624151        1.4005448525
  C         5.8909111896        5.1053655301        7.1234202451
  O         5.5452198162        1.9042935955        4.5109556543
  O         8.5500439433        1.9527984009        9.7384698168
  O         7.2390215396        4.5575477603       15.6126139725
  O         4.4602613054        3.8218587988        4.0625987595
  O         7.5530074947        4.0031510113        9.9770742727
  O         5.9274122865        6.4352199438       15.8252385624
  O         7.3340505757        4.1876534326        4.2259130581
  O         6.2868079773        2.1590517150        9.7586081495
  O         5.0128928384        4.3555955140       15.8338438509
  O         7.4401300032        0.4857523653       12.7400689702
  O         6.2208204599        3.1745151387        1.4465365727
  O         4.8130872027        5.7736058545        7.0649383405
  O         4.1383202272        6.2054691719       12.8335005496
  O         7.3934771329        1.2658841422        1.4697758494
  O         5.8546898332        3.7897649428        7.0799679934
  O         5.4078775473        3.1466067337       12.8233831849
  O         8.4776453258        3.2057168359        1.2587699731
  O         7.0388210286        5.7120046924        7.2399570213
     120
 i =      118, E =     -2171.3689278200
 Ca        -0.2250596142       -0.2943991909       -0.0336570835
 Ca         2.8400836869       -0.0724553007        5.6604519104
 Ca         1.3800691058        2.5177707408       11.5753969793
 Ca        -0.3676311217       -0.0363982077        8.5537547808
 Ca         2.8622004634       -0.0683436007       14.0029602079
 Ca         1.3445914110        2.5298675655        2.8960965402
  C         0.2418997186        0.1090192034        4.2513036678
  C         2.7227106679        0.0750102675        9.9848370865
  C         1.4013556152        2.3092027134       15.6144276909
  C        -0.0702154739       -0.0397559268       12.8740807088
  C         2.5739068790        0.0313858445        1.4011812795
  C         1.3158252843        2.2531147521        7.1058714434
  O         1.0322598565       -0.7745397593        4.2195541362
  O         3.8709427516       -0.5067670210       10.1288875149
  O         2.4340168858        1.5536868074       15.6263832040
  O        -0.1422116220        1.2262223671        4.3034448160
  O         2.6388805563        1.3510030261        9.9671360526
  O         1.5198825193        3.5954278528       15.5158755347
  O         3.3241873144        1.8707824594        4.2140394019
  O         1.6600681153       -0.6949739031        9.7665792588
  O         0.1812482422        1.8137827420       15.8016250804
  O         2.8608444727       -2.1773325277       12.8408521739
  O         1.4470765369        0.6932208549        1.3435406704
  O         0.1729988006        2.8772371616        6.9886359012
  O        -0.4512550984        3.5669221980       12.7503796076
  O         2.5135912477       -1.2589309029        1.5507827795
  O         1.3134722411        0.9324361446        7.1727077855
  O         0.9512903025        0.5351227214       12.7346907734
  O         3.7065761818        0.6312001626        1.2180248654
  O         2.4180463341        2.8868015835        7.2890337385
 Ca         3.8532510903       -1.8892189558       -0.0155219935
 Ca         6.7081705456       -1.6728451649        5.6282195874
 Ca         5.7337530969        0.6164955151       11.2964577440
 Ca         3.3231887811       -2.0954825755        8.6975558403
 Ca         7.3558640508       -1.3322032033       14.0420033044
 Ca         5.4586621758        0.6593374428        2.7161802338
  C         3.9008461685       -2.7072495282        4.2835936073
  C         6.4353657714       -1.6119226252        9.1799052569
  C         5.3786608533        0.6820057696       15.4179088591
  C         4.1155366986       -2.6047203813       12.8323939256
  C         6.8763350421       -1.3317154697        0.5116787402
  C         5.3658918705        0.7048430844        6.9323456112
  O         6.0407119948       -3.6277175053        4.2081011341
  O         9.0807859457       -3.1779917951        9.9109643228
  O         7.7075988394       -0.2901846599       15.8521982310
  O         3.8870353744       -0.3410672722        3.8103432629
  O         6.5919322021       -0.4322321777        9.5812352041
  O         5.1185498511        1.8242202703       14.9596377599
  O         7.7921106008       -0.3523444136        4.2908248907
  O         5.7301149625       -2.4747746136        9.8282362213
  O         4.5560380861       -0.1425019199       15.8755003565
  O         7.1981633773       -4.2239494704       12.1669611386
  O         5.7824392366       -0.8823930928        1.0192588657
  O         4.3985370247        1.4565622929        6.6908627047
  O         4.0363030920        1.3711128340       12.1718316206
  O         6.8143434433       -4.3830081129        1.4038446978
  O         5.1700363874       -1.9477621516        7.2060600939
  O         5.2210050847       -1.5618051770       12.8169187797
  O         7.9910657813       -1.1944549111        1.1001077981
  O         6.5584934621        0.8970317715        7.0634235158
 Ca        -0.1656213427        3.9423641598       -0.1818157414
 Ca         3.2470854854        4.3988291521        5.7807717363
 Ca         2.5097060973        7.0346483724       11.5467448680
 Ca         0.2698652592        4.2970765303        8.5774678383
 Ca         3.4112933975        4.6493623752       14.2835082379
 Ca         1.9117173979        6.6690547638        2.8979356035
  C        -0.2631600771        4.8796172799        4.2287281687
  C         3.2795334259        4.3175320590       10.1762192843
  C         1.8136497210        6.3786734974       16.4023485910
  C        -0.1981347289        4.8681327373       12.7622326933
  C         3.2963979616        4.2905564552        1.5992398882
  C         2.2910313976        6.6189053527        8.0165617561
  O         1.6678219259        3.3504868322        4.7793391570
  O         4.1407005705        3.5264833916       10.6376224695
  O         2.9141207592        5.9364927807       15.9828021753
  O        -0.1451280743        7.1886275209        4.2509022654
  O         3.6021838867        6.8230456426        9.7388647800
  O         1.7878894779        9.4563368334       15.6812056917
  O         3.6065821223        6.9436676867        4.2532062811
  O         2.1566203075        4.0123248285        9.7142580142
  O         0.7111875891        6.1917760904       15.7583625503
  O         3.1949023737        2.7981619177       13.3937684448
  O         0.9365923976        5.4416525585        1.2951638332
  O        -0.3791059763        8.0703853612        7.0860575826
  O        -0.0625604059        8.3518871041       13.4267156955
  O         3.4853020801        3.0834589072        1.8622977409
  O         2.1348091008        5.4460789446        7.5149787593
  O         1.2566515913        5.3094982883       12.7715381324
  O         4.0568663170        5.2334442065        1.4680884582
  O         2.9609070917        7.5204636462        7.4243438544
 Ca         4.4848766168        2.5042690983       -0.0239789791
 Ca         7.5451987896        2.7287736696        5.5758011747
 Ca         5.7952206772        5.2138673563       11.6662682035
 Ca         4.4088702557        2.6436917749        8.5510839206
 Ca         7.4148680884        2.4118347212       13.9263070410
 Ca         6.1406784638        5.1848405635        2.9614492448
  C         4.4365705711        2.5377658444        4.2608293297
  C         7.4753267752        2.6998047771        9.8161809008
  C         6.0646190658        5.1311103380       15.7673860802
  C         4.2490042418        2.4524369462       12.7955814019
  C         7.3726520708        2.5368582868        1.4005926231
  C         5.8921414178        5.1066403878        7.1229794555
  O         5.5492476950        1.9043806216        4.5136725126
  O         8.5561254856        1.9578324833        9.7337973414
  O         7.2478521467        4.5635126475       15.6130487475
  O         4.4637301473        3.8223293476        4.0617203264
  O         7.5614318768        4.0085338246        9.9761058879
  O         5.9332406373        6.4373929535       15.8296935451
  O         7.3330672318        4.1826960969        4.2249453217
  O         6.2932153806        2.1639364903        9.7589271793
  O         5.0197097772        4.3584159173       15.8325262509
  O         7.4415120177        0.4843083708       12.7381868724
  O         6.2217614414        3.1740951061        1.4456941270
  O         4.8158770003        5.7765090764        7.0644255890
  O         4.1379729216        6.2075655439       12.8341348608
  O         7.3967640648        1.2659935390        1.4699339614
  O         5.8549781866        3.7905921697        7.0805867620
  O         5.4019382567        3.1445090091       12.8240043194
  O         8.4781637222        3.2071674043        1.2592312079
  O         7.0402731102        5.7124606419        7.2378818494
     120
 i =      119, E =     -2171.3843245101
 Ca        -0.2241175590       -0.2969630461       -0.0347264640
 Ca         2.8414307658       -0.0758230260        5.6568810816
 Ca         1.3799333167        2.5163017248       11.5761337978
 Ca        -0.3698397656       -0.0340575474        8.5539342631
 Ca         2.8601735900       -0.0678917530       14.0014268851
 Ca         1.3427292571        2.5345618651        2.9014938358
  C         0.2441628160        0.1100687505        4.2512282894
  C         2.7200148129        0.0766758745        9.9843965720
  C         1.4000641431        2.3054118952       15.6146476669
  C        -0.0728678634       -0.0410323292       12.8808643367
  C         2.5679056695        0.0315097410        1.3998227601
  C         1.3125760941        2.2472111074        7.1062275802
  O         1.0289452295       -0.7772014486        4.2199793658
  O         3.8687270059       -0.5038150061       10.1313542385
  O         2.4283507360        1.5464670011       15.6274712769
  O        -0.1459992936        1.2241753458        4.3033412690
  O         2.6324311849        1.3534245280        9.9652403776
  O         1.5234068093        3.5909123780       15.5134795112
  O         3.3296389511        1.8690805535        4.2118187882
  O         1.6586417345       -0.6958160872        9.7656714823
  O         0.1789566465        1.8129107594       15.8039061133
  O         2.8590637911       -2.1814716460       12.8404001717
  O         1.4428169749        0.6932448306        1.3447006199
  O         0.1692817900        2.8719246869        6.9900856428
  O        -0.4554779607        3.5674484597       12.7509663833
  O         2.5063655921       -1.2589115157        1.5497206452
  O         1.3104773264        0.9264773593        7.1687815083
  O         0.9475536064        0.5345013192       12.7333329486
  O         3.7028692230        0.6270092390        1.2154292912
  O         2.4132329292        2.8819037920        7.2939642385
 Ca         3.8519221402       -1.8858642631       -0.0154372000
 Ca         6.7011896321       -1.6636931121        5.6308089151
 Ca         5.7383729993        0.6180855319       11.2987606705
 Ca         3.3161915123       -2.0969029026        8.7051753021
 Ca         7.3503889658       -1.3199564422       14.0454388988
 Ca         5.4636765543        0.6665250659        2.7108262967
  C         3.8897793479       -2.7101217469        4.2803632826
  C         6.4316773420       -1.6094667082        9.1769945366
  C         5.3801085953        0.6857229210       15.4150053180
  C         4.1158205661       -2.6041250763       12.8301655788
  C         6.8762747622       -1.3280834830        0.5095300708
  C         5.3628870192        0.7035535626        6.9301239846
  O         6.0377154278       -3.6292950170        4.2110968231
  O         9.0898037885       -3.1796545014        9.9111230052
  O         7.7115668985       -0.2802891373       15.8567711118
  O         3.8968692075       -0.3395052479        3.8081254100
  O         6.5926185123       -0.4302484385        9.5784579678
  O         5.1177270474        1.8251423970       14.9535096617
  O         7.7882412511       -0.3538130518        4.2848659146
  O         5.7247245791       -2.4705725808        9.8265567708
  O         4.5606021471       -0.1389937106       15.8774931309
  O         7.2000948293       -4.2198938772       12.1612759768
  O         5.7822515357       -0.8810326307        1.0180650023
  O         4.3946506089        1.4556146728        6.6925807915
  O         4.0291514727        1.3734797768       12.1606104583
  O         6.8115888084       -4.3887236660        1.4001213222
  O         5.1635679124       -1.9508456611        7.2111767106
  O         5.2170261630       -1.5580289346       12.8052993474
  O         7.9905718520       -1.1901709966        1.0997158676
  O         6.5562654353        0.8924073239        7.0576255552
 Ca        -0.1706838164        3.9378847340       -0.1904563574
 Ca         3.2508723105        4.3983330428        5.7841539855
 Ca         2.5167088130        7.0230217900       11.5427975875
 Ca         0.2713370965        4.2938461084        8.5782914032
 Ca         3.4151128534        4.6523179677       14.2808698703
 Ca         1.9162910528        6.6595687819        2.8948390958
  C        -0.2616174703        4.8870535487        4.2300231756
  C         3.2835134250        4.3172252391       10.1792116810
  C         1.8131576858        6.3746696695       16.4036099180
  C        -0.1975371771        4.8683857119       12.7638611347
  C         3.2944344645        4.2876773226        1.6012200325
  C         2.2938104055        6.6169593198        8.0182945725
  O         1.6761632665        3.3427504892        4.7861021601
  O         4.1412864207        3.5258513693       10.6440606534
  O         2.9147181365        5.9345667882       15.9846135635
  O        -0.1483404110        7.1968202078        4.2476013589
  O         3.6128435867        6.8219096886        9.7340564459
  O         1.7908986245        9.4650258523       15.6808795345
  O         3.6034248801        6.9421524123        4.2595594141
  O         2.1622448539        4.0140468391        9.7121339551
  O         0.7112161955        6.1853431743       15.7591599393
  O         3.1944612995        2.7916710359       13.4029337106
  O         0.9334112167        5.4345217288        1.2943834683
  O        -0.3849385258        8.0686976141        7.0851688609
  O        -0.0590078453        8.3519493770       13.4322174475
  O         3.4868830061        3.0807339721        1.8652646810
  O         2.1359814883        5.4445702488        7.5167703263
  O         1.2580774135        5.3045095431       12.7837193880
  O         4.0512686223        5.2341359765        1.4740259510
  O         2.9647032627        7.5171684851        7.4239338571
 Ca         4.4862260592        2.5041042728       -0.0256435429
 Ca         7.5507087074        2.7291134600        5.5790418254
 Ca         5.7982668465        5.2158705252       11.6713668415
 Ca         4.4093528721        2.6456787945        8.5526662265
 Ca         7.4182685918        2.4133440480       13.9211257819
 Ca         6.1465175011        5.1895930467        2.9612213752
  C         4.4407716619        2.5378308230        4.2610803320
  C         7.4818327074        2.7058830805        9.8152248374
  C         6.0715497314        5.1338923954       15.7689737765
  C         4.2447776783        2.4489381067       12.7944039760
  C         7.3743434756        2.5369189188        1.4006062976
  C         5.8934573842        5.1079914623        7.1224914058
  O         5.5533872703        1.9042557907        4.5159325790
  O         8.5625300438        1.9634917758        9.7287704201
  O         7.2562571270        4.5693527135       15.6137561038
  O         4.4672860777        3.8226175595        4.0608416081
  O         7.5695756845        4.0132965656        9.9751563646
  O         5.9392546610        6.4391544136       15.8341032094
  O         7.3322537933        4.1774868150        4.2240201632
  O         6.3003276961        2.1691775387        9.7595475467
  O         5.0275568131        4.3621112733       15.8303027259
  O         7.4432569610        0.4832893916       12.7361583959
  O         6.2225573682        3.1735283983        1.4447565998
  O         4.8186056840        5.7794092562        7.0637706513
  O         4.1381307017        6.2097456266       12.8347619601
  O         7.4003876070        1.2662218998        1.4699641072
  O         5.8550969150        3.7913566033        7.0812730386
  O         5.3963870592        3.1424454091       12.8242505786
  O         8.4785009786        3.2089992795        1.2599954374
  O         7.0419871381        5.7127687639        7.2352731339
     120
 i =      120, E =     -2171.3997727956
 Ca        -0.2228444247       -0.2993524728       -0.0357152934
 Ca         2.8427532933       -0.0792280756        5.6530124339
 Ca         1.3799030876        2.5149394304       11.5768838275
 Ca        -0.3717520945       -0.0315696949        8.5540045289
 Ca         2.8582091058       -0.0673829874       13.9998783048
 Ca         1.3409724886        2.5391830335        2.9070201192
  C         0.2461956168        0.1110583136        4.2512334208
  C         2.7173115870        0.0784822793        9.9839850895
  C         1.3985880960        2.3018797464       15.6148969797
  C        -0.0756102340       -0.0423038438       12.8882223712
  C         2.5623103284        0.0313362974        1.3986404791
  C         1.3093743323        2.2414158553        7.1064421325
  O         1.0256710384       -0.7799609061        4.2203224964
  O         3.8662853885       -0.5007299751       10.1335791947
  O         2.4220308163        1.5383689538       15.6286157936
  O        -0.1499208849        1.2222927964        4.3032668632
  O         2.6258350628        1.3566849616        9.9636451439
  O         1.5268978989        3.5862406950       15.5110508587
  O         3.3349666183        1.8673745424        4.2095798575
  O         1.6571237539       -0.6965609624        9.7652399891
  O         0.1767236847        1.8121228339       15.8060037679
  O         2.8575983754       -2.1856331706       12.8399492171
  O         1.4376615279        0.6924272420        1.3453337057
  O         0.1656675186        2.8664095846        6.9917141371
  O        -0.4596259304        3.5682616532       12.7515790579
  O         2.4987478611       -1.2593497368        1.5484900779
  O         1.3070917603        0.9208930427        7.1644657181
  O         0.9438640608        0.5337941997       12.7319825762
  O         3.6983964757        0.6217216624        1.2125790984
  O         2.4083704258        2.8774413458        7.2987739004
 Ca         3.8507036592       -1.8824988890       -0.0151620630
 Ca         6.6942489874       -1.6547266686        5.6332741323
 Ca         5.7426950517        0.6197174988       11.3007929946
 Ca         3.3095712818       -2.0985473435        8.7128543194
 Ca         7.3446995676       -1.3081702959       14.0486102400
 Ca         5.4687687461        0.6737220359        2.7055195951
  C         3.8782837594       -2.7134595953        4.2771868162
  C         6.4285125431       -1.6075208200        9.1745859714
  C         5.3817025205        0.6892262248       15.4125515643
  C         4.1162924961       -2.6033506497       12.8277452081
  C         6.8762077897       -1.3249067510        0.5077103793
  C         5.3597422847        0.7021341201        6.9281789149
  O         6.0344545913       -3.6303295546        4.2144523010
  O         9.0990583485       -3.1809561357        9.9114163368
  O         7.7154023354       -0.2707902004       15.8612040331
  O         3.9066977682       -0.3380345083        3.8063515780
  O         6.5935525754       -0.4286909734        9.5759394749
  O         5.1169433719        1.8260978638       14.9481740179
  O         7.7841351756       -0.3553961901        4.2789833029
  O         5.7191018237       -2.4669237797        9.8249057740
  O         4.5651249580       -0.1357440297       15.8794183879
  O         7.2018191902       -4.2153671075       12.1553609270
  O         5.7821461216       -0.8799244427        1.0171965951
  O         4.3901130259        1.4548522131        6.6946856577
  O         4.0219697139        1.3759695514       12.1492435381
  O         6.8088352182       -4.3944175518        1.3964576382
  O         5.1572123776       -1.9534040888        7.2158822323
  O         5.2128987976       -1.5544038761       12.7934585931
  O         7.9902693466       -1.1863017736        1.0995378112
  O         6.5540667582        0.8874820005        7.0519222213
 Ca        -0.1756934895        3.9338754488       -0.1992481272
 Ca         3.2546742050        4.3978520067        5.7875974466
 Ca         2.5231208148        7.0113779248       11.5390580216
 Ca         0.2728854206        4.2907232351        8.5790242502
 Ca         3.4188115070        4.6550304247       14.2783404889
 Ca         1.9207553798        6.6505023137        2.8920118446
  C        -0.2605683894        4.8947050465        4.2312719101
  C         3.2874006268        4.3171681857       10.1816022201
  C         1.8126917877        6.3711881706       16.4046334468
  C        -0.1966712465        4.8686813284       12.7655821123
  C         3.2924694244        4.2845546018        1.6031539293
  C         2.2962987974        6.6156261753        8.0194241892
  O         1.6838142095        3.3352860613        4.7929860830
  O         4.1418690648        3.5253698811       10.6498350824
  O         2.9153985618        5.9328422314       15.9866450305
  O        -0.1501491298        7.2045068753        4.2442693540
  O         3.6231518152        6.8207635349        9.7293926423
  O         1.7942229819        9.4738312049       15.6802351930
  O         3.5999603864        6.9405179771        4.2660381223
  O         2.1676539118        4.0156941165        9.7102042258
  O         0.7107349652        6.1792730425       15.7601372515
  O         3.1938305847        2.7852782494       13.4116859089
  O         0.9301211991        5.4260893974        1.2932056250
  O        -0.3911229651        8.0663711288        7.0849680203
  O        -0.0553616874        8.3516132346       13.4378085791
  O         3.4883923441        3.0777247177        1.8678256402
  O         2.1369224435        5.4432696817        7.5184008160
  O         1.2591075886        5.2992462242       12.7963147407
  O         4.0452537880        5.2349378232        1.4798936576
  O         2.9683257517        7.5142809157        7.4232453266
 Ca         4.4873560754        2.5040713250       -0.0273020317
 Ca         7.5559569900        2.7292855945        5.5825078461
 Ca         5.8013073302        5.2177935496       11.6763496367
 Ca         4.4098274741        2.6475300711        8.5543070078
 Ca         7.4216014085        2.4149312456       13.9160172973
 Ca         6.1523711956        5.1942239831        2.9610702749
  C         4.4449632260        2.5377885083        4.2613160581
  C         7.4885068694        2.7117687885        9.8140763326
  C         6.0788106547        5.1370286848       15.7703123221
  C         4.2404512566        2.4457045536       12.7933084800
  C         7.3760625687        2.5370709675        1.4005675398
  C         5.8948148009        5.1093584265        7.1219723859
  O         5.5576657238        1.9039646008        4.5178882086
  O         8.5690721730        1.9694484664        9.7236802976
  O         7.2646335896        4.5750552440       15.6145517281
  O         4.4710247766        3.8226872578        4.0600353010
  O         7.5776290989        4.0179283871        9.9745047408
  O         5.9452682722        6.4406457469       15.8384023832
  O         7.3315263973        4.1720958108        4.2230929419
  O         6.3076633278        2.1749991048        9.7598817364
  O         5.0363123552        4.3658439024       15.8286440997
  O         7.4452192583        0.4825678194       12.7339811303
  O         6.2231850415        3.1728242746        1.4437741796
  O         4.8212145272        5.7821791845        7.0630102921
  O         4.1386626162        6.2119568034       12.8354013297
  O         7.4042328809        1.2666041607        1.4699455870
  O         5.8550750985        3.7920905113        7.0819743653
  O         5.3912537589        3.1403699911       12.8242881626
  O         8.4788097759        3.2110265856        1.2609097229
  O         7.0440219834        5.7129119431        7.2323922576
     120
 i =      121, E =     -2171.4153130847
 Ca        -0.2212776087       -0.3015710501       -0.0366513718
 Ca         2.8440808921       -0.0826625795        5.6488911095
 Ca         1.3799425593        2.5136685500       11.5776507099
 Ca        -0.3733737572       -0.0289394709        8.5540118149
 Ca         2.8563045907       -0.0668584250       13.9983431994
 Ca         1.3393211072        2.5437494155        2.9126394912
  C         0.2480616261        0.1120214684        4.2512887479
  C         2.7145605883        0.0805227310        9.9835857454
  C         1.3970412415        2.2983808394       15.6151718359
  C        -0.0782873973       -0.0434939783       12.8960170430
  C         2.5567008578        0.0308682673        1.3975724307
  C         1.3061076396        2.2357456968        7.1065360378
  O         1.0224671518       -0.7828356299        4.2206797578
  O         3.8636048094       -0.4972458909       10.1356594393
  O         2.4160135823        1.5295529757       15.6298872748
  O        -0.1539659221        1.2204932373        4.3032057127
  O         2.6188605196        1.3601067199        9.9615265881
  O         1.5303382235        3.5813133196       15.5087294808
  O         3.3401078569        1.8657421849        4.2074106843
  O         1.6555498532       -0.6972086717        9.7651358407
  O         0.1745087654        1.8114323924       15.8079359362
  O         2.8563453042       -2.1896485373       12.8394698329
  O         1.4305127884        0.6913644304        1.3461728772
  O         0.1618084021        2.8607729259        6.9935415614
  O        -0.4635847407        3.5691898908       12.7521864341
  O         2.4908988596       -1.2602887139        1.5472509038
  O         1.3035262512        0.9154326384        7.1598406275
  O         0.9401163638        0.5330228861       12.7303136175
  O         3.6933055916        0.6164607184        1.2095181074
  O         2.4034446271        2.8729219358        7.3033782197
 Ca         3.8495958529       -1.8791887298       -0.0147375045
 Ca         6.6873833214       -1.6459400576        5.6355803426
 Ca         5.7467986031        0.6213291471       11.3026625621
 Ca         3.3033363759       -2.1004324875        8.7206343333
 Ca         7.3387589490       -1.2968138795       14.0515920316
 Ca         5.4739117556        0.6808563695        2.7002644606
  C         3.8662496010       -2.7169562397        4.2740169829
  C         6.4257371061       -1.6059352198        9.1723821021
  C         5.3833731396        0.6925462141       15.4105004471
  C         4.1170230056       -2.6025559521       12.8252320314
  C         6.8762926077       -1.3221790638        0.5063330652
  C         5.3564276799        0.7007265156        6.9263044039
  O         6.0309144550       -3.6308701465        4.2180921372
  O         9.1084985088       -3.1821673017        9.9116274619
  O         7.7193358159       -0.2617400354       15.8656066989
  O         3.9162012728       -0.3367056081        3.8047953953
  O         6.5947510508       -0.4272692896        9.5735240900
  O         5.1162442406        1.8269093860       14.9434723103
  O         7.7798705276       -0.3569677760        4.2731088577
  O         5.7136611387       -2.4637551789        9.8233161978
  O         4.5696500722       -0.1326167319       15.8812749693
  O         7.2032392582       -4.2105957803       12.1493347676
  O         5.7821283528       -0.8791339952        1.0165456860
  O         4.3855640243        1.4541825305        6.6970077546
  O         4.0147187573        1.3781257709       12.1377253769
  O         6.8060765934       -4.4002198360        1.3928114030
  O         5.1510911781       -1.9554936029        7.2204646655
  O         5.2086880484       -1.5506218773       12.7809228437
  O         7.9900919992       -1.1828023706        1.0995714737
  O         6.5519261722        0.8822896117        7.0461857628
 Ca        -0.1806624743        3.9303275865       -0.2081909335
 Ca         3.2584229390        4.3974166849        5.7910322307
 Ca         2.5289752288        6.9996165051       11.5354594154
 Ca         0.2744541285        4.2877057257        8.5796650777
 Ca         3.4224003286        4.6575936092       14.2759107196
 Ca         1.9250607459        6.6417710101        2.8892712762
  C        -0.2597168687        4.9024706836        4.2325449457
  C         3.2912108173        4.3172531339       10.1836918240
  C         1.8120220717        6.3682386260       16.4054019882
  C        -0.1956437946        4.8691759851       12.7675017827
  C         3.2905431393        4.2814011707        1.6050153547
  C         2.2985464276        6.6143904171        8.0201361233
  O         1.6910006194        3.3278011457        4.7996658848
  O         4.1424062399        3.5250895529       10.6550903602
  O         2.9160484157        5.9313366203       15.9887510942
  O        -0.1508713269        7.2120899590        4.2406726513
  O         3.6329833029        6.8198206827        9.7247940635
  O         1.7977018905        9.4828138081       15.6795523281
  O         3.5961709235        6.9388108603        4.2723377464
  O         2.1729428601        4.0174473101        9.7083420964
  O         0.7098940612        6.1735283310       15.7612065209
  O         3.1928574345        2.7789515535       13.4203900250
  O         0.9264831009        5.4179082599        1.2914894354
  O        -0.3973081416        8.0637360012        7.0852478487
  O        -0.0516409867        8.3509285795       13.4434146963
  O         3.4896919491        3.0746897200        1.8699100432
  O         2.1376503571        5.4421083042        7.5197402542
  O         1.2601711477        5.2937972298       12.8094807965
  O         4.0391348263        5.2359850041        1.4859448324
  O         2.9716218649        7.5117890603        7.4224059903
 Ca         4.4882986578        2.5041352925       -0.0289774759
 Ca         7.5609613828        2.7292957385        5.5861737953
 Ca         5.8043885171        5.2196235873       11.6812359595
 Ca         4.4102682829        2.6492655117        8.5560055379
 Ca         7.4248787565        2.4166117868       13.9109897846
 Ca         6.1581806530        5.1987452425        2.9609345914
  C         4.4490615725        2.5375987752        4.2615510361
  C         7.4951155263        2.7174425175        9.8128632966
  C         6.0863072311        5.1401467936       15.7716362485
  C         4.2361865032        2.4425733985       12.7921806896
  C         7.3777756832        2.5372918764        1.4004935189
  C         5.8962049593        5.1107213616        7.1214208582
  O         5.5622512471        1.9035669389        4.5196467018
  O         8.5754122355        1.9751448353        9.7187461254
  O         7.2731660635        4.5807401840       15.6154642900
  O         4.4748809667        3.8226297042        4.0593975724
  O         7.5858588151        4.0225494152        9.9741723330
  O         5.9513113643        6.4420740765       15.8424894587
  O         7.3309299899        4.1665068888        4.2221917368
  O         6.3147058914        2.1809501262        9.7600476210
  O         5.0450189678        4.3691319889       15.8274423169
  O         7.4473778739        0.4820739327       12.7316677995
  O         6.2236632228        3.1720104861        1.4427560657
  O         4.8237267054        5.7848118686        7.0621954887
  O         4.1395015119        6.2141928476       12.8360385184
  O         7.4082027467        1.2671230020        1.4699285699
  O         5.8549377828        3.7927843543        7.0826979254
  O         5.3863096059        3.1381755478       12.8241681347
  O         8.4791891930        3.2130870025        1.2619311583
  O         7.0462349029        5.7130842885        7.2292857209
     120
 i =      122, E =     -2171.4307882475
 Ca        -0.2193988536       -0.3036012490       -0.0375155288
 Ca         2.8454091886       -0.0861225579        5.6445245845
 Ca         1.3800728901        2.5124968608       11.5784183635
 Ca        -0.3746837447       -0.0261701075        8.5539204983
 Ca         2.8544816168       -0.0663017248       13.9968150717
 Ca         1.3377533821        2.5482450729        2.9183394978
  C         0.2497536109        0.1128823138        4.2514048288
  C         2.7117125056        0.0827737009        9.9831794982
  C         1.3955241818        2.2947955956       15.6154652874
  C        -0.0809060963       -0.0445997942       12.9042504172
  C         2.5508335401        0.0302095541        1.3966213692
  C         1.3027388966        2.2302996592        7.1065003407
  O         1.0191902914       -0.7857429555        4.2210711598
  O         3.8607617893       -0.4934518781       10.1374946212
  O         2.4106960683        1.5200651519       15.6316231594
  O        -0.1581108768        1.2186649056        4.3031184802
  O         2.6117318186        1.3628739341        9.9588696839
  O         1.5339069376        3.5760014389       15.5067001696
  O         3.3449603652        1.8642310952        4.2054251863
  O         1.6539109833       -0.6977654864        9.7653210644
  O         0.1723074119        1.8108125599       15.8096887217
  O         2.8553805775       -2.1935199450       12.8389592287
  O         1.4228247924        0.6916998132        1.3481808508
  O         0.1578555833        2.8549400703        6.9954972918
  O        -0.4673219107        3.5703184506       12.7528176164
  O         2.4830512374       -1.2616471338        1.5460721049
  O         1.2998919532        0.9100423283        7.1549474034
  O         0.9363164524        0.5321557939       12.7282624022
  O         3.6882706072        0.6115402691        1.2067504091
  O         2.3980862044        2.8680088441        7.3080089681
 Ca         3.8485927848       -1.8759103814       -0.0141335524
 Ca         6.6806188522       -1.6373662107        5.6376743081
 Ca         5.7506365218        0.6229475193       11.3043151329
 Ca         3.2975045959       -2.1025390138        8.7285187080
 Ca         7.3325760057       -1.2859044691       14.0543897242
 Ca         5.4791205659        0.6879274842        2.6950598389
  C         3.8536379134       -2.7207896344        4.2707939543
  C         6.4234124360       -1.6048708635        9.1705161749
  C         5.3851709662        0.6957122378       15.4088820913
  C         4.1179960462       -2.6016022302       12.8225606339
  C         6.8765430841       -1.3198974374        0.5053782463
  C         5.3530676406        0.6993145323        6.9245942136
  O         6.0269404788       -3.6307505364        4.2219361151
  O         9.1180321465       -3.1833184608        9.9116994730
  O         7.7231747420       -0.2522439631       15.8701198571
  O         3.9252901874       -0.3355643177        3.8033517129
  O         6.5961610995       -0.4260805572        9.5712111547
  O         5.1155264902        1.8276116966       14.9393098401
  O         7.7755254360       -0.3583402542        4.2671032515
  O         5.7083941914       -2.4611634541        9.8219260197
  O         4.5741970989       -0.1295562388       15.8830315430
  O         7.2043347713       -4.2056222464       12.1431293175
  O         5.7822098575       -0.8786238706        1.0160928657
  O         4.3812760675        1.4535426214        6.6994962846
  O         4.0076300718        1.3801492070       12.1266063113
  O         6.8033536952       -4.4061250241        1.3891647110
  O         5.1449134184       -1.9572335988        7.2248320896
  O         5.2041813218       -1.5467163820       12.7676377449
  O         7.9900694199       -1.1797454257        1.0998017441
  O         6.5499767274        0.8769573274        7.0403030779
 Ca        -0.1855826377        3.9272337706       -0.2172448317
 Ca         3.2621246603        4.3970335894        5.7944685611
 Ca         2.5342674907        6.9877854972       11.5319961587
 Ca         0.2760730528        4.2848000712        8.5802018388
 Ca         3.4258622537        4.6599277270       14.2736005982
 Ca         1.9292010660        6.6333718832        2.8866841986
  C        -0.2592595374        4.9105111288        4.2338275335
  C         3.2949670810        4.3175396187       10.1853031629
  C         1.8112610942        6.3658358696       16.4059277600
  C        -0.1943475795        4.8697813735       12.7695750439
  C         3.2887128510        4.2782968006        1.6068166567
  C         2.3005182815        6.6135592710        8.0203009177
  O         1.6978983272        3.3201951975        4.8055228780
  O         4.1428357173        3.5249420233       10.6599449027
  O         2.9167003154        5.9300957243       15.9909262522
  O        -0.1505938643        7.2192890533        4.2369236902
  O         3.6430285214        6.8187002089        9.7201920099
  O         1.8011839297        9.4917805032       15.6789737217
  O         3.5918510818        6.9368573963        4.2787399646
  O         2.1781612282        4.0192670373        9.7066628910
  O         0.7087254593        6.1681502896       15.7622686667
  O         3.1913762727        2.7728028200       13.4291530236
  O         0.9226255246        5.4103911955        1.2900349832
  O        -0.4034664985        8.0608590159        7.0858894921
  O        -0.0476905746        8.3498078635       13.4491104627
  O         3.4907848262        3.0717009077        1.8714814414
  O         2.1381828723        5.4411751959        7.5209192035
  O         1.2611590424        5.2879584166       12.8234797608
  O         4.0330934168        5.2373098099        1.4922245420
  O         2.9746287395        7.5096974088        7.4213866740
 Ca         4.4890427580        2.5043020242       -0.0306626686
 Ca         7.5656894966        2.7291337247        5.5900554049
 Ca         5.8074927472        5.2213475753       11.6859888070
 Ca         4.4106707639        2.6508708482        8.5577399050
 Ca         7.4280812759        2.4183821827       13.9060577448
 Ca         6.1639530163        5.2031210677        2.9608466339
  C         4.4531699100        2.5372446220        4.2617972194
  C         7.5016809773        2.7229314846        9.8116570207
  C         6.0938006647        5.1431436033       15.7729337759
  C         4.2317820939        2.4394460968       12.7909841977
  C         7.3794913218        2.5375947773        1.4003833380
  C         5.8976261515        5.1120786983        7.1208314282
  O         5.5670757109        1.9032082342        4.5212490564
  O         8.5815678382        1.9806554262        9.7140670615
  O         7.2818398950        4.5863439503       15.6165259243
  O         4.4786291800        3.8226098172        4.0589244865
  O         7.5945784040        4.0274937750        9.9740345462
  O         5.9574722226        6.4435018880       15.8464334944
  O         7.3304759151        4.1606612196        4.2212957398
  O         6.3213089270        2.1868007866        9.7603034013
  O         5.0533137167        4.3720155273       15.8262774622
  O         7.4497516089        0.4817793275       12.7291801221
  O         6.2239674501        3.1710746751        1.4417000944
  O         4.8261213194        5.7872678650        7.0613454815
  O         4.1406584273        6.2164734637       12.8366844328
  O         7.4122362372        1.2677812150        1.4699325392
  O         5.8546783319        3.7934449927        7.0834447149
  O         5.3815059152        3.1359419877       12.8239270786
  O         8.4797147031        3.2151705041        1.2630350965
  O         7.0486181566        5.7133962075        7.2260369028
     120
 i =      123, E =     -2171.4460024346
 Ca        -0.2171462523       -0.3054162250       -0.0382749433
 Ca         2.8467362923       -0.0896486648        5.6398590953
 Ca         1.3803308851        2.5114509517       11.5791916496
 Ca        -0.3756209177       -0.0232252145        8.5536958581
 Ca         2.8527885549       -0.0656988887       13.9952877959
 Ca         1.3362522232        2.5526442799        2.9240559094
  C         0.2511618227        0.1136697225        4.2516017932
  C         2.7086805472        0.0850910773        9.9827294722
  C         1.3941730385        2.2908450282       15.6158164249
  C        -0.0834495639       -0.0455966035       12.9130995799
  C         2.5446096898        0.0294907814        1.3958767606
  C         1.2995237866        2.2248817830        7.1063241436
  O         1.0158862196       -0.7886296426        4.2213898625
  O         3.8577070009       -0.4894421843       10.1390444784
  O         2.4061992620        1.5109136229       15.6337968797
  O        -0.1621904624        1.2166310103        4.3029328494
  O         2.6044236914        1.3650170245        9.9558854758
  O         1.5378719819        3.5701093665       15.5049537161
  O         3.3493491949        1.8629604737        4.2039481094
  O         1.6521616473       -0.6982424547        9.7657955015
  O         0.1700771475        1.8103024295       15.8111957325
  O         2.8547984135       -2.1972242466       12.8384071718
  O         1.4165277303        0.6931554025        1.3510562264
  O         0.1537972496        2.8491372982        6.9974836074
  O        -0.4707885397        3.5717191213       12.7534779160
  O         2.4751680491       -1.2632232908        1.5448385476
  O         1.2962850441        0.9046212988        7.1498046487
  O         0.9324093390        0.5310621852       12.7257411152
  O         3.6834400014        0.6067274472        1.2043292683
  O         2.3919548204        2.8628007738        7.3133420026
 Ca         3.8476984792       -1.8726184440       -0.0132759089
 Ca         6.6738913420       -1.6289373605        5.6395236012
 Ca         5.7541651062        0.6246172749       11.3056763822
 Ca         3.2920576756       -2.1049791314        8.7366039630
 Ca         7.3260675180       -1.2754104767       14.0570970550
 Ca         5.4844122819        0.6949368047        2.6899440274
  C         3.8401427309       -2.7252069023        4.2674278569
  C         6.4215592551       -1.6044139939        9.1691502061
  C         5.3871152892        0.6988089173       15.4077954006
  C         4.1192880812       -2.6004318142       12.8196468334
  C         6.8770297195       -1.3181022357        0.5049213237
  C         5.3497484813        0.6978725833        6.9230956105
  O         6.0224141478       -3.6298509893        4.2258593434
  O         9.1274886519       -3.1844242641        9.9116193814
  O         7.7263862342       -0.2426403490       15.8742051667
  O         3.9339460612       -0.3347471982        3.8020413512
  O         6.5978200011       -0.4252735325        9.5689794450
  O         5.1147791664        1.8282604191       14.9355936956
  O         7.7710549744       -0.3592780629        4.2606553434
  O         5.7033579822       -2.4593472578        9.8208333944
  O         4.5789482523       -0.1265244380       15.8845893753
  O         7.2050927828       -4.2004035901       12.1366473080
  O         5.7824048588       -0.8784593764        1.0158992300
  O         4.3773409969        1.4529601620        6.7021880340
  O         4.0005667554        1.3824084419       12.1162930219
  O         6.8006992176       -4.4121822797        1.3855420197
  O         5.1385373209       -1.9585628869        7.2289086996
  O         5.1993723155       -1.5427550345       12.7541729099
  O         7.9902101700       -1.1771622856        1.1001943499
  O         6.5482383830        0.8716205050        7.0341442244
 Ca        -0.1904627110        3.9246810904       -0.2263912940
 Ca         3.2657658777        4.3966278642        5.7978924578
 Ca         2.5389959990        6.9757681790       11.5285797437
 Ca         0.2777748749        4.2819811343        8.5805779772
 Ca         3.4292212684        4.6620098580       14.2714693617
 Ca         1.9331780739        6.6252977093        2.8843025894
  C        -0.2594706816        4.9189520967        4.2351146305
  C         3.2987568401        4.3180382583       10.1863221790
  C         1.8103477165        6.3639833846       16.4061894350
  C        -0.1926936747        4.8705433399       12.7718747111
  C         3.2870020374        4.2752330344        1.6085413825
  C         2.3022105533        6.6132228559        8.0197855418
  O         1.7046105845        3.3122313588        4.8105138088
  O         4.1432042017        3.5249141570       10.6645521322
  O         2.9172991612        5.9292173670       15.9931372245
  O        -0.1490870158        7.2261525520        4.2331198250
  O         3.6530864748        6.8171277844        9.7159082771
  O         1.8045675776        9.5005452955       15.6783923677
  O         3.5868834874        6.9345051269        4.2855923466
  O         2.1833968714        4.0212339068        9.7052561822
  O         0.7072212782        6.1631722926       15.7632954719
  O         3.1893993279        2.7667629450       13.4379365315
  O         0.9186897983        5.4034675170        1.2886353431
  O        -0.4094717408        8.0577429595        7.0869186045
  O        -0.0434113399        8.3482102999       13.4548943689
  O         3.4916713971        3.0687560356        1.8724008403
  O         2.1384661388        5.4405735612        7.5219238992
  O         1.2620080360        5.2817892924       12.8378073619
  O         4.0273311771        5.2388322651        1.4988505563
  O         2.9773342918        7.5080836401        7.4202513009
 Ca         4.4895416034        2.5045905628       -0.0323673917
 Ca         7.5701156370        2.7287645907        5.5942336535
 Ca         5.8106546550        5.2229651401       11.6906012748
 Ca         4.4110201717        2.6523290893        8.5595060990
 Ca         7.4312190317        2.4202700357       13.9012062184
 Ca         6.1697230776        5.2073344332        2.9608325130
  C         4.4572908699        2.5367530820        4.2620468470
  C         7.5082374856        2.7282968374        9.8104495755
  C         6.1013525842        5.1460336411       15.7741748570
  C         4.2269835446        2.4364848730       12.7899482316
  C         7.3812593932        2.5380479566        1.4002222766
  C         5.8991515326        5.1134728977        7.1201828113
  O         5.5720632127        1.9031280274        4.5227040852
  O         8.5876393419        1.9862941305        9.7096028098
  O         7.2904657371        4.5916535205       15.6177290641
  O         4.4821194951        3.8226012758        4.0586830963
  O         7.6036519427        4.0331730209        9.9734822572
  O         5.9638476221        6.4450579320       15.8503792078
  O         7.3302589569        4.1544104626        4.2203639078
  O         6.3275287796        2.1926729916        9.7608069323
  O         5.0611894171        4.3744857416       15.8250604982
  O         7.4523872539        0.4816535364       12.7263964278
  O         6.2240829169        3.1699840198        1.4405804138
  O         4.8283810296        5.7894761834        7.0604575400
  O         4.1421712137        6.2188242279       12.8373422995
  O         7.4163119021        1.2686193482        1.4699975208
  O         5.8542923943        3.7940872730        7.0842433263
  O         5.3768310838        3.1334402233       12.8236446191
  O         8.4804425843        3.2173875289        1.2641896605
  O         7.0511849963        5.7137747324        7.2227384361
     120
 i =      124, E =     -2171.4607407093
 Ca        -0.2145460333       -0.3070287962       -0.0389237068
 Ca         2.8480818484       -0.0932772222        5.6348665816
 Ca         1.3807385905        2.5105512609       11.5799756527
 Ca        -0.3762018712       -0.0201308136        8.5533289871
 Ca         2.8512778803       -0.0650396971       13.9937357227
 Ca         1.3348396494        2.5568236679        2.9297022489
  C         0.2522981323        0.1141380431        4.2518764339
  C         2.7053703658        0.0873876965        9.9822035879
  C         1.3930463048        2.2864702230       15.6162610223
  C        -0.0859595488       -0.0464953918       12.9227116739
  C         2.5382990954        0.0286488483        1.3953701697
  C         1.2962487060        2.2190794103        7.1059910294
  O         1.0126572927       -0.7911961470        4.2217949860
  O         3.8545778616       -0.4851916844       10.1403516609
  O         2.4020400980        1.5025431967       15.6361895511
  O        -0.1659661318        1.2143344777        4.3025583310
  O         2.5970672507        1.3666043642        9.9524881850
  O         1.5423222244        3.5640008449       15.5032532562
  O         3.3533096908        1.8620289491        4.2034478032
  O         1.6502623439       -0.6986811141        9.7664698924
  O         0.1677839039        1.8098884239       15.8124249423
  O         2.8546303553       -2.2007838510       12.8378159805
  O         1.4113236233        0.6949874522        1.3544250067
  O         0.1496266777        2.8435363988        6.9994605426
  O        -0.4740055104        3.5734439286       12.7541765697
  O         2.4673202195       -1.2647243156        1.5434365443
  O         1.2927934284        0.8991156693        7.1444961676
  O         0.9284161925        0.5296507872       12.7227029026
  O         3.6788558686        0.6018956872        1.2020736499
  O         2.3859194972        2.8579174002        7.3196342862
 Ca         3.8468931742       -1.8692420331       -0.0121045038
 Ca         6.6671166301       -1.6205782886        5.6411228003
 Ca         5.7573693277        0.6263794334       11.3066989804
 Ca         3.2869835877       -2.1078433629        8.7448690172
 Ca         7.3192882092       -1.2653804277       14.0596970636
 Ca         5.4897223858        0.7018165486        2.6850011114
  C         3.8256866000       -2.7300782873        4.2638893452
  C         6.4201040192       -1.6046024915        9.1682125680
  C         5.3892842039        0.7020355338       15.4071798415
  C         4.1208976416       -2.5989608936       12.8164199473
  C         6.8776580684       -1.3167369105        0.5049467026
  C         5.3464965798        0.6963749251        6.9218180470
  O         6.0172996265       -3.6282609055        4.2297340769
  O         9.1366775502       -3.1853855668        9.9115776050
  O         7.7292283827       -0.2334303444       15.8777566310
  O         3.9420212166       -0.3340397346        3.8007817991
  O         6.5996403661       -0.4248669813        9.5670255717
  O         5.1140191827        1.8289036905       14.9321980728
  O         7.7661715023       -0.3598937662        4.2533817011
  O         5.6984514912       -2.4583454082        9.8200870674
  O         4.5840604857       -0.1235492079       15.8858937810
  O         7.2055736679       -4.1949681702       12.1299710814
  O         5.7827631982       -0.8786121860        1.0159625893
  O         4.3738193042        1.4524379652        6.7050727612
  O         3.9935455237        1.3846382392       12.1070734633
  O         6.7981721560       -4.4183764817        1.3819617090
  O         5.1317290110       -1.9594914782        7.2329073944
  O         5.1945228091       -1.5388301785       12.7411831754
  O         7.9905640699       -1.1750222400        1.1005969371
  O         6.5465530572        0.8665006367        7.0276007208
 Ca        -0.1953245345        3.9227175043       -0.2356807647
 Ca         3.2692945052        4.3961297051        5.8012884635
 Ca         2.5432214873        6.9636769222       11.5251695792
 Ca         0.2795995424        4.2792149003        8.5807753560
 Ca         3.4324936501        4.6638649716       14.2695460795
 Ca         1.9369732430        6.6175078097        2.8821447690
  C        -0.2604296340        4.9278740597        4.2364236156
  C         3.3027830295        4.3187558914       10.1867207886
  C         1.8093229059        6.3625801559       16.4062265236
  C        -0.1906123445        4.8714145188       12.7744014917
  C         3.2854360416        4.2722684847        1.6102245272
  C         2.3036302870        6.6133114767        8.0187094008
  O         1.7113803257        3.3039748880        4.8158477865
  O         4.1435471750        3.5250184218       10.6690393375
  O         2.9178543832        5.9287083103       15.9954041044
  O        -0.1462247898        7.2327099587        4.2293507881
  O         3.6630720460        6.8155732447        9.7122421406
  O         1.8078162722        9.5088670812       15.6777134991
  O         3.5814637454        6.9319502319        4.2927679538
  O         2.1886769487        4.0234366012        9.7041729882
  O         0.7055519742        6.1585444480       15.7643068406
  O         3.1873118957        2.7604714862       13.4469808750
  O         0.9150613917        5.3971689512        1.2872757685
  O        -0.4152797962        8.0544837831        7.0882825356
  O        -0.0388438310        8.3462516752       13.4606387452
  O         3.4924024335        3.0658312980        1.8726529906
  O         2.1385288643        5.4403400729        7.5227156061
  O         1.2627246165        5.2755952641       12.8519956784
  O         4.0218984272        5.2402479580        1.5059564656
  O         2.9797984270        7.5070130502        7.4191234058
 Ca         4.4897813411        2.5049860417       -0.0341013357
 Ca         7.5742503524        2.7281583438        5.5987708240
 Ca         5.8138744862        5.2244934836       11.6950802959
 Ca         4.4113180620        2.6536507447        8.5613162059
 Ca         7.4343031865        2.4222675152       13.8963954094
 Ca         6.1755187618        5.2114022452        2.9609079975
  C         4.4614313610        2.5361974050        4.2623084276
  C         7.5148693509        2.7337997248        9.8092047043
  C         6.1089065900        5.1487955478       15.7753883510
  C         4.2215038386        2.4337680229       12.7892790017
  C         7.3831219770        2.5387118295        1.3999997038
  C         5.9008366221        5.1149191623        7.1194648010
  O         5.5771845554        1.9035727879        4.5239963803
  O         8.5937349816        1.9920673966        9.7052983500
  O         7.2987515527        4.5964781743       15.6188631630
  O         4.4853629797        3.8225695501        4.0587705953
  O         7.6122362005        4.0392410442        9.9722678315
  O         5.9709759209        6.4469754061       15.8545779613
  O         7.3303653840        4.1476781568        4.2193614073
  O         6.3335845326        2.1987129448        9.7616238150
  O         5.0688170959        4.3766798977       15.8237772523
  O         7.4552722312        0.4816136700       12.7232071743
  O         6.2240427920        3.1687421689        1.4393789928
  O         4.8305413103        5.7914000682        7.0595446706
  O         4.1440096919        6.2212434082       12.8380144396
  O         7.4203979425        1.2696505698        1.4701380112
  O         5.8538164364        3.7947388659        7.0851092753
  O         5.3721488516        3.1306724813       12.8234291917
  O         8.4813866201        3.2199255500        1.2654101899
  O         7.0539647181        5.7141440452        7.2195680321
     120
 i =      125, E =     -2171.4749926542
 Ca        -0.2116518697       -0.3084661339       -0.0394702252
 Ca         2.8494804753       -0.0970225569        5.6295699504
 Ca         1.3813006896        2.5098180253       11.5807975225
 Ca        -0.3764651778       -0.0169085493        8.5528448060
 Ca         2.8499910467       -0.0643436019       13.9921248724
 Ca         1.3335725909        2.5607376105        2.9354328809
  C         0.2531309759        0.1143215687        4.2522017204
  C         2.7018154690        0.0895705501        9.9815936682
  C         1.3920340801        2.2819694989       15.6168135509
  C        -0.0883947741       -0.0472647790       12.9332378054
  C         2.5321440418        0.0277571343        1.3950987234
  C         1.2928128548        2.2132464248        7.1055404467
  O         1.0096119242       -0.7934653493        4.2223712471
  O         3.8514632441       -0.4805914956       10.1414875497
  O         2.3978841264        1.4949989182       15.6388193470
  O        -0.1694385335        1.2118881490        4.3019661499
  O         2.5897695748        1.3679192985        9.9487629929
  O         1.5470961110        3.5583235339       15.5015476436
  O         3.3576196030        1.8614098157        4.2043384859
  O         1.6481850867       -0.6991240075        9.7672618834
  O         0.1654387504        1.8095661224       15.8133806490
  O         2.8548196801       -2.2041889343       12.8371575196
  O         1.4067880113        0.6970085920        1.3582608361
  O         0.1452333193        2.8380650872        7.0014224482
  O        -0.4769821382        3.5754198327       12.7549045671
  O         2.4595405305       -1.2659922823        1.5417605189
  O         1.2894348394        0.8934852560        7.1391064185
  O         0.9244645170        0.5279553979       12.7192019572
  O         3.6745017690        0.5971647641        1.1998005112
  O         2.3805227700        2.8535314559        7.3265145707
 Ca         3.8461721765       -1.8657250991       -0.0106255509
 Ca         6.6602584989       -1.6122071149        5.6424631573
 Ca         5.7601802241        0.6282957601       11.3074272185
 Ca         3.2823711005       -2.1109763505        8.7530384779
 Ca         7.3123568411       -1.2557435366       14.0619562423
 Ca         5.4949293010        0.7084795321        2.6803020415
  C         3.8107243457       -2.7357623160        4.2603444395
  C         6.4189463362       -1.6051982834        9.1676870679
  C         5.3917208410        0.7055096572       15.4070283269
  C         4.1228656701       -2.5972230254       12.8129449818
  C         6.8784360815       -1.3158206200        0.5053528871
  C         5.3432160664        0.6948569321        6.9206934115
  O         6.0116592610       -3.6260830238        4.2335561570
  O         9.1454967958       -3.1860830951        9.9116926006
  O         7.7319941595       -0.2247743024       15.8808939785
  O         3.9494850563       -0.3332356250        3.7995463918
  O         6.6015303730       -0.4248816755        9.5652597027
  O         5.1132626235        1.8295658850       14.9289632111
  O         7.7607080577       -0.3609065660        4.2453551116
  O         5.6936259734       -2.4577980830        9.8195681801
  O         4.5895849908       -0.1207105599       15.8869717022
  O         7.2057852530       -4.1892910574       12.1232544560
  O         5.7832932853       -0.8790432022        1.0162283517
  O         4.3706550346        1.4519555798        6.7081065742
  O         3.9864659375        1.3863157728       12.0989662491
  O         6.7957692452       -4.4246854592        1.3784167593
  O         5.1245655130       -1.9601864579        7.2373364393
  O         5.1908840551       -1.5347682502       12.7289906781
  O         7.9911577117       -1.1732426485        1.1009587763
  O         6.5447517818        0.8616343279        7.0206178932
 Ca        -0.2001967140        3.9212806797       -0.2452486714
 Ca         3.2726643715        4.3954690886        5.8046251937
 Ca         2.5468452343        6.9515121307       11.5219944748
 Ca         0.2815939754        4.2764230428        8.5807692605
 Ca         3.4356873838        4.6654790265       14.2678204967
 Ca         1.9405969505        6.6099441329        2.8801869926
  C        -0.2620731525        4.9374013657        4.2378015695
  C         3.3071525361        4.3196130861       10.1866353923
  C         1.8082818932        6.3615775744       16.4061763753
  C        -0.1881056247        4.8724802946       12.7772109871
  C         3.2839586006        4.2693264484        1.6118993577
  C         2.3047683453        6.6135993449        8.0172281724
  O         1.7176206219        3.2962773569        4.8220798479
  O         4.1439624567        3.5252067855       10.6734640255
  O         2.9181936816        5.9284521487       15.9977763313
  O        -0.1420175516        7.2390932339        4.2255541116
  O         3.6728283216        6.8144226783        9.7091158723
  O         1.8111094992        9.5166936663       15.6768901778
  O         3.5758105684        6.9294705841        4.2999225339
  O         2.1940142748        4.0260264216        9.7033067646
  O         0.7038778225        6.1541009424       15.7653433730
  O         3.1854237423        2.7536959697       13.4563041485
  O         0.9120721926        5.3913511715        1.2860830076
  O        -0.4209469101        8.0511262146        7.0899088011
  O        -0.0340537244        8.3439780499       13.4663360100
  O         3.4930451316        3.0628888661        1.8723442325
  O         2.1384262229        5.4404374428        7.5232807788
  O         1.2637463150        5.2702020075       12.8662509253
  O         4.0166758529        5.2414631697        1.5136727588
  O         2.9819761973        7.5064235863        7.4181843431
 Ca         4.4897656182        2.5054740329       -0.0358847180
 Ca         7.5781019251        2.7273068979        5.6036891085
 Ca         5.8171574520        5.2259455687       11.6994649112
 Ca         4.4115676074        2.6548396431        8.5631746388
 Ca         7.4373464524        2.4243469704       13.8915896437
 Ca         6.1813697915        5.2153190756        2.9610914274
  C         4.4654543462        2.5356262103        4.2626453190
  C         7.5214419786        2.7394693313        9.8078406605
  C         6.1164536311        5.1514994264       15.7766144481
  C         4.2150224661        2.4313938316       12.7895087182
  C         7.3851055419        2.5395986297        1.3997189493
  C         5.9027201997        5.1164066177        7.1186807440
  O         5.5823467781        1.9044076921        4.5250726636
  O         8.5999043457        1.9978717095        9.7011592954
  O         7.3065458420        4.6007634171       15.6194727635
  O         4.4884472892        3.8224780352        4.0591821074
  O         7.6200386354        4.0454111288        9.9708069217
  O         5.9789063624        6.4496874412       15.8591776400
  O         7.3308661653        4.1405066862        4.2182954806
  O         6.3398664645        2.2049299950        9.7627022269
  O         5.0763154353        4.3788187454       15.8224152380
  O         7.4584241631        0.4816183602       12.7195169175
  O         6.2238858498        3.1673906661        1.4380904872
  O         4.8326689144        5.7930655700        7.0586306566
  O         4.1461429733        6.2237249501       12.8386918930
  O         7.4244699569        1.2708791515        1.4703239691
  O         5.8533083713        3.7954191520        7.0860394642
  O         5.3671664161        3.1277108275       12.8232951197
  O         8.4824289828        3.2228850832        1.2668035755
  O         7.0569769746        5.7143967119        7.2166175219
     120
 i =      126, E =     -2171.4893663764
 Ca        -0.2085589211       -0.3097200230       -0.0399478514
 Ca         2.8509101666       -0.1008118201        5.6241039222
 Ca         1.3819618007        2.5092331172       11.5816454958
 Ca        -0.3764355629       -0.0136097692        8.5523134733
 Ca         2.8489244123       -0.0636891879       13.9904919614
 Ca         1.3324845863        2.5644896736        2.9413096705
  C         0.2537218154        0.1143430745        4.2525348377
  C         2.6981782655        0.0916107672        9.9809197089
  C         1.3910652318        2.2777105275       15.6174475774
  C        -0.0906238186       -0.0478437273       12.9445525929
  C         2.5262235969        0.0269518730        1.3949904496
  C         1.2895368289        2.2077614755        7.1050082700
  O         1.0067774028       -0.7956367150        4.2230411208
  O         3.8484327137       -0.4757717001       10.1424739846
  O         2.3932421495        1.4881738053       15.6418187786
  O        -0.1727785771        1.2094190547        4.3012517801
  O         2.5825533697        1.3691899110        9.9448946794
  O         1.5520184857        3.5530133846       15.4999786461
  O         3.3634316319        1.8610727736        4.2063138626
  O         1.6460168327       -0.6995775105        9.7681127825
  O         0.1631073674        1.8093497599       15.8140957510
  O         2.8552806467       -2.2072546076       12.8363914430
  O         1.4029422429        0.6991086428        1.3624418354
  O         0.1406647174        2.8325976185        7.0033842383
  O        -0.4795683823        3.5774447019       12.7556052905
  O         2.4518310567       -1.2670732185        1.5397290920
  O         1.2862313840        0.8879173865        7.1337756233
  O         0.9206580493        0.5261213497       12.7153782036
  O         3.6704147567        0.5926043939        1.1975013472
  O         2.3753653420        2.8494093589        7.3336896884
 Ca         3.8455692248       -1.8621822068       -0.0089620074
 Ca         6.6534549996       -1.6039335240        5.6435969271
 Ca         5.7626267246        0.6302848221       11.3079977334
 Ca         3.2781240025       -2.1142361422        8.7612181115
 Ca         7.3052703801       -1.2464541417       14.0639197754
 Ca         5.4998941629        0.7147817776        2.6758769885
  C         3.7964020108       -2.7423908273        4.2570808760
  C         6.4178786759       -1.6057271311        9.1672231034
  C         5.3943303153        0.7090527494       15.4073215057
  C         4.1252063054       -2.5955122710       12.8094775597
  C         6.8794638719       -1.3154043467        0.5061879119
  C         5.3397942509        0.6934091157        6.9194405756
  O         6.0057395210       -3.6233082340        4.2373378537
  O         9.1538551216       -3.1865566287        9.9118056554
  O         7.7347724792       -0.2166824527       15.8837012022
  O         3.9562993463       -0.3324858815        3.7984580337
  O         6.6035847933       -0.4249567841        9.5635843840
  O         5.1126096444        1.8301429511       14.9259009812
  O         7.7550284050       -0.3627290080        4.2372908285
  O         5.6891073697       -2.4572471440        9.8189798604
  O         4.5952310772       -0.1181011864       15.8878785737
  O         7.2058011866       -4.1835383842       12.1168992882
  O         5.7839456035       -0.8798580592        1.0166171267
  O         4.3677881710        1.4514094239        6.7112524162
  O         3.9789564001        1.3875327630       12.0916320913
  O         6.7934630203       -4.4309474927        1.3749204314
  O         5.1180646647       -1.9607405504        7.2423057803
  O         5.1896791077       -1.5289286261       12.7150386796
  O         7.9919585338       -1.1717519691        1.1013868888
  O         6.5427752441        0.8566532075        7.0135671287
 Ca        -0.2049555278        3.9203305996       -0.2549568677
 Ca         3.2757792294        4.3946837788        5.8077660900
 Ca         2.5498554015        6.9391087407       11.5190154736
 Ca         0.2836778109        4.2735988997        8.5805789434
 Ca         3.4387500846        4.6669112910       14.2662431543
 Ca         1.9440311373        6.6026474956        2.8783532980
  C        -0.2637948998        4.9471918542        4.2392776362
  C         3.3117564956        4.3204670253       10.1865689425
  C         1.8070520089        6.3610148464       16.4060494827
  C        -0.1854179067        4.8739218359       12.7804546541
  C         3.2825130368        4.2665092916        1.6135620841
  C         2.3057871127        6.6134189770        8.0156480939
  O         1.7226193234        3.2893555566        4.8284492637
  O         4.1444908551        3.5254728745       10.6776261348
  O         2.9181531489        5.9283725094       16.0000944983
  O        -0.1367330458        7.2453473798        4.2216566129
  O         3.6820115623        6.8136326837        9.7061207234
  O         1.8146293683        9.5241398381       15.6759307758
  O         3.5699911989        6.9271490803        4.3067725694
  O         2.1992187242        4.0290826900        9.7024144899
  O         0.7021931101        6.1497577119       15.7664804519
  O         3.1832299565        2.7467982142       13.4657322481
  O         0.9098528919        5.3856985053        1.2851098124
  O        -0.4263725052        8.0478352382        7.0918095438
  O        -0.0292614743        8.3415672116       13.4718952985
  O         3.4935571480        3.0600296316        1.8715919305
  O         2.1381076368        5.4405672201        7.5232786572
  O         1.2656067614        5.2657126552       12.8825804134
  O         4.0114162894        5.2426244401        1.5216113866
  O         2.9835764890        7.5062038134        7.4175738818
 Ca         4.4895334077        2.5060147358       -0.0377039559
 Ca         7.5816473098        2.7262459631        5.6088394487
 Ca         5.8204930362        5.2273068988       11.7037607360
 Ca         4.4117802221        2.6558849516        8.5650819973
 Ca         7.4403217745        2.4264674370       13.8868500886
 Ca         6.1871421481        5.2190305773        2.9613326695
  C         4.4692283112        2.5350647428        4.2631106437
  C         7.5279019691        2.7451341390        9.8064089598
  C         6.1238367944        5.1542247860       15.7778246085
  C         4.2094137375        2.4297589368       12.7908687632
  C         7.3871277391        2.5406386763        1.3994150725
  C         5.9047795478        5.1178928028        7.1178308792
  O         5.5874839092        1.9054401360        4.5258871133
  O         8.6061229577        2.0037465308        9.6973199217
  O         7.3139977485        4.6046446029       15.6191845780
  O         4.4914360750        3.8224065316        4.0597802872
  O         7.6272604108        4.0516455665        9.9693593223
  O         5.9869964051        6.4528132909       15.8638756938
  O         7.3317100458        4.1331944886        4.2172895393
  O         6.3463128068        2.2110820198        9.7639663816
  O         5.0837167410        4.3810612495       15.8208823589
  O         7.4618181748        0.4817177430       12.7154535831
  O         6.2236506739        3.1660113229        1.4367354414
  O         4.8347801991        5.7945329592        7.0577537547
  O         4.1485062033        6.2262116532       12.8393228900
  O         7.4284383597        1.2722178721        1.4705102467
  O         5.8528117924        3.7960971981        7.0870221012
  O         5.3617718440        3.1245339449       12.8231742584
  O         8.4834341298        3.2262081797        1.2684254264
  O         7.0601117478        5.7145071493        7.2138839754
     120
 i =      127, E =     -2171.5036697071
 Ca        -0.2053299416       -0.3108428855       -0.0403615396
 Ca         2.8523275064       -0.1045933771        5.6185980294
 Ca         1.3827029983        2.5087292592       11.5824915783
 Ca        -0.3762184976       -0.0102772718        8.5517125051
 Ca         2.8479639889       -0.0630083528       13.9888490561
 Ca         1.3314754241        2.5681163945        2.9471952382
  C         0.2541637754        0.1142356400        4.2528961307
  C         2.6945066861        0.0936419822        9.9802271544
  C         1.3900992221        2.2735384325       15.6181164498
  C        -0.0927745733       -0.0483454349       12.9561892818
  C         2.5204224121        0.0261226634        1.3949834520
  C         1.2863101604        2.2024055683        7.1044080208
  O         1.0040035123       -0.7977925133        4.2237131393
  O         3.8454023921       -0.4708273508       10.1433680464
  O         2.3885508999        1.4813687739       15.6449879420
  O        -0.1761385962        1.2069723537        4.3004852045
  O         2.5752928453        1.3703430075        9.9408804685
  O         1.5570262405        3.5477027084       15.4984655027
  O         3.3696867728        1.8608559073        4.2084183922
  O         1.6438152579       -0.7000176307        9.7690764533
  O         0.1607959588        1.8091688037       15.8146844314
  O         2.8559627698       -2.2102227712       12.8355888747
  O         1.3992700019        0.7013350932        1.3668245896
  O         0.1360017490        2.8270385900        7.0053558147
  O        -0.4819958817        3.5796117607       12.7563407491
  O         2.4440915959       -1.2681893718        1.5375998960
  O         1.2831042117        0.8824462325        7.1284070631
  O         0.9168842458        0.5242512521       12.7113568971
  O         3.6663611460        0.5880909582        1.1951833901
  O         2.3702161563        2.8454907417        7.3410575301
 Ca         3.8450447798       -1.8586345196       -0.0071943602
 Ca         6.6467523900       -1.5958136584        5.6445676418
 Ca         5.7647833280        0.6323209083       11.3084403953
 Ca         3.2741166244       -2.1175804710        8.7693591267
 Ca         7.2981767494       -1.2374915617       14.0657221216
 Ca         5.5048036325        0.7209509319        2.6715483136
  C         3.7816797031       -2.7491789079        4.2537509658
  C         6.4171291508       -1.6067028525        9.1671501844
  C         5.3970160093        0.7125884096       15.4079048595
  C         4.1277009126       -2.5936501127       12.8059291267
  C         6.8805863042       -1.3152668307        0.5072232433
  C         5.3364782164        0.6919410676        6.9183838017
  O         5.9996257361       -3.6202287791        4.2411926672
  O         9.1621414894       -3.1868165167        9.9119840660
  O         7.7374718921       -0.2088214534       15.8862818870
  O         3.9629457711       -0.3318753483        3.7974523175
  O         6.6056543028       -0.4253247589        9.5618160563
  O         5.1119642951        1.8306659857       14.9230490213
  O         7.7492952402       -0.3646796447        4.2292568622
  O         5.6846192409       -2.4568593542        9.8185829682
  O         4.6008498737       -0.1155990868       15.8886793066
  O         7.2056083898       -4.1776184265       12.1106830044
  O         5.7847358302       -0.8808474887        1.0171000885
  O         4.3650361503        1.4508527429        6.7144749411
  O         3.9714437617        1.3887757266       12.0846341993
  O         6.7912006725       -4.4371810830        1.3714587907
  O         5.1115415439       -1.9612504853        7.2471482592
  O         5.1881196984       -1.5230400991       12.7005137776
  O         7.9929010949       -1.1704929193        1.1018813547
  O         6.5408401539        0.8517301657        7.0064470911
 Ca        -0.2096312468        3.9196569132       -0.2646451909
 Ca         3.2788291837        4.3938779991        5.8108641125
 Ca         2.5525335912        6.9267845387       11.5161757652
 Ca         0.2858162025        4.2708407821        8.5803268378
 Ca         3.4416978983        4.6681500290       14.2647678109
 Ca         1.9473325279        6.5956141943        2.8766809127
  C        -0.2657435955        4.9570466879        4.2407459798
  C         3.3163509827        4.3214220434       10.1861465177
  C         1.8057857728        6.3607600688       16.4057893201
  C        -0.1825175405        4.8754291654       12.7837828066
  C         3.2811402893        4.2637152623        1.6151461850
  C         2.3065601141        6.6137051391        8.0137416483
  O         1.7271929165        3.2828026869        4.8346805076
  O         4.1450146324        3.5257803526       10.6815958887
  O         2.9179526549        5.9284201114       16.0024214007
  O        -0.1308134953        7.2514931901        4.2177403737
  O         3.6909618313        6.8129223168        9.7034329670
  O         1.8182604406        9.5314317581       15.6749144468
  O         3.5640973318        6.9248236719        4.3134852940
  O         2.2043212411        4.0321958525        9.7016783326
  O         0.7004562564        6.1455651473       15.7675505415
  O         3.1808767388        2.7399245738       13.4751474475
  O         0.9079016687        5.3801707182        1.2842712969
  O        -0.4318460380        8.0443512869        7.0938056580
  O        -0.0243774990        8.3389397192       13.4773810669
  O         3.4940269644        3.0572073960        1.8706162225
  O         2.1377047368        5.4410093648        7.5233410960
  O         1.2673086964        5.2608420203       12.8992788328
  O         4.0061763050        5.2438105132        1.5295508618
  O         2.9850665454        7.5062115886        7.4168985004
 Ca         4.4891767006        2.5066051470       -0.0395164741
 Ca         7.5849744231        2.7250773779        5.6140901139
 Ca         5.8237959958        5.2285952095       11.7079281353
 Ca         4.4119740691        2.6568354345        8.5669829770
 Ca         7.4432157032        2.4285966231       13.8822015022
 Ca         6.1928629742        5.2225882416        2.9616411528
  C         4.4730050348        2.5344922347        4.2636256351
  C         7.5343044509        2.7507341875        9.8049649339
  C         6.1311342597        5.1569384426       15.7789960560
  C         4.2042176348        2.4281597268       12.7920308055
  C         7.3891490294        2.5417460884        1.3990923043
  C         5.9068866183        5.1193684450        7.1169550867
  O         5.5926757367        1.9066150428        4.5265420213
  O         8.6123575457        2.0096438271        9.6936353665
  O         7.3214510136        4.6083927538       15.6186089540
  O         4.4943893584        3.8223292755        4.0604788553
  O         7.6343390284        4.0579347982        9.9679402483
  O         5.9951957777        6.4559765040       15.8685675255
  O         7.3326791667        4.1258317083        4.2162870938
  O         6.3526795562        2.2171425760        9.7652511528
  O         5.0909675597        4.3832732474       15.8194045164
  O         7.4653324029        0.4819161437       12.7112246173
  O         6.2233319313        3.1645864845        1.4353661428
  O         4.8368469019        5.7958760248        7.0568948853
  O         4.1510267136        6.2287114454       12.8399588895
  O         7.4323600833        1.2736163665        1.4706711974
  O         5.8522768245        3.7967613257        7.0880049380
  O         5.3564114709        3.1212630460       12.8230146754
  O         8.4844335102        3.2297187033        1.2701382414
  O         7.0633306041        5.7145826582        7.2112093110
     120
 i =      128, E =     -2171.5179254252
 Ca        -0.2017502451       -0.3116424845       -0.0405898257
 Ca         2.8537380506       -0.1084035739        5.6129424295
 Ca         1.3836983000        2.5084921650       11.5833657218
 Ca        -0.3755233103       -0.0068559940        8.5509078293
 Ca         2.8473436889       -0.0622450478       13.9871358729
 Ca         1.3306661678        2.5714083349        2.9531577144
  C         0.2541377782        0.1137991344        4.2533352466
  C         2.6906694831        0.0956147018        9.9794578783
  C         1.3891468586        2.2695410085       15.6188972884
  C        -0.0947225737       -0.0486575456       12.9687224728
  C         2.5148045347        0.0252772683        1.3952659820
  C         1.2832171165        2.1974032277        7.1036148757
  O         1.0014672013       -0.7999736253        4.2243386134
  O         3.8422807742       -0.4653353577       10.1440861918
  O         2.3844270023        1.4740616250       15.6486769556
  O        -0.1796009219        1.2045878129        4.2996166872
  O         2.5677797367        1.3713655206        9.9363699575
  O         1.5621856312        3.5424518168       15.4971198832
  O         3.3761865239        1.8602123962        4.2098771013
  O         1.6415020292       -0.7004369991        9.7702912112
  O         0.1584345762        1.8091235772       15.8149097580
  O         2.8572644736       -2.2129661631       12.8346961012
  O         1.3960612153        0.7040332647        1.3719275669
  O         0.1310344884        2.8212341523        7.0072644913
  O        -0.4840286804        3.5821906982       12.7571599505
  O         2.4359564747       -1.2696206165        1.5354113492
  O         1.2802325905        0.8770385579        7.1228707498
  O         0.9130065650        0.5221396981       12.7065987989
  O         3.6620716130        0.5837351581        1.1923790341
  O         2.3649635978        2.8420621048        7.3489502250
 Ca         3.8447188120       -1.8550000284       -0.0050964107
 Ca         6.6402364486       -1.5879900347        5.6451111209
 Ca         5.7661371784        0.6345120565       11.3084665213
 Ca         3.2706767659       -2.1212279976        8.7774254831
 Ca         7.2910312787       -1.2292985161       14.0671425478
 Ca         5.5095276980        0.7267631794        2.6675234272
  C         3.7664863396       -2.7571716506        4.2507726875
  C         6.4171878811       -1.6087300637        9.1680435789
  C         5.4000252313        0.7162350759       15.4092477312
  C         4.1306622066       -2.5913743097       12.8020616786
  C         6.8819038827       -1.3158049639        0.5086963115
  C         5.3332809960        0.6903869915        6.9177817572
  O         5.9929465363       -3.6165001058        4.2451433702
  O         9.1705383111       -3.1865943696        9.9122709019
  O         7.7399968374       -0.2012608373       15.8882139082
  O         3.9690303649       -0.3313775425        3.7963838934
  O         6.6077687521       -0.4264223061        9.5599063308
  O         5.1113610013        1.8311409409       14.9205946052
  O         7.7434293670       -0.3668028394        4.2215258219
  O         5.6803696872       -2.4566303204        9.8185267507
  O         4.6063510503       -0.1134645556       15.8892864000
  O         7.2046777086       -4.1713012721       12.1053005105
  O         5.7858547647       -0.8822941871        1.0178033777
  O         4.3626024920        1.4502543041        6.7178139355
  O         3.9644181233        1.3907519942       12.0784600260
  O         6.7890337454       -4.4432331336        1.3679948769
  O         5.1048444407       -1.9618202974        7.2517144460
  O         5.1855917554       -1.5177599907       12.6869252119
  O         7.9942114009       -1.1698154303        1.1023500943
  O         6.5389232166        0.8468073266        6.9994840371
 Ca        -0.2141562606        3.9196788445       -0.2743055743
 Ca         3.2816791347        4.3929538747        5.8138248668
 Ca         2.5543892815        6.9146137255       11.5136645856
 Ca         0.2881618280        4.2682083593        8.5798739079
 Ca         3.4443746797        4.6688662512       14.2636010600
 Ca         1.9503152714        6.5892005643        2.8754229111
  C        -0.2684105011        4.9672938162        4.2422389500
  C         3.3211363818        4.3226915289       10.1848106064
  C         1.8045390317        6.3612143670       16.4053052289
  C        -0.1789967263        4.8771783335       12.7874103075
  C         3.2798763503        4.2609636767        1.6165739555
  C         2.3066558232        6.6150542848        8.0111220538
  O         1.7304243588        3.2777731451        4.8408280900
  O         4.1456100530        3.5261957525       10.6851224101
  O         2.9173940975        5.9287908963       16.0047626815
  O        -0.1229403250        7.2575276255        4.2137703956
  O         3.6994692270        6.8123605616        9.7016275770
  O         1.8222231353        9.5386391065       15.6738776986
  O         3.5582593253        6.9227901753        4.3194524456
  O         2.2090578983        4.0355085077        9.7012847041
  O         0.6987922199        6.1417783835       15.7685644714
  O         3.1780335090        2.7329988073       13.4843911539
  O         0.9066505799        5.3742389058        1.2836127063
  O        -0.4376809590        8.0404873858        7.0962836692
  O        -0.0193643113        8.3356841397       13.4825077456
  O         3.4943689702        3.0544387668        1.8690205093
  O         2.1370693333        5.4422586738        7.5235823521
  O         1.2689047429        5.2553864113       12.9147367621
  O         4.0010568117        5.2449414132        1.5370520156
  O         2.9862930376        7.5068779500        7.4162252965
 Ca         4.4884708906        2.5073431574       -0.0413243896
 Ca         7.5877410074        2.7235725574        5.6196760114
 Ca         5.8270457875        5.2297288951       11.7117854423
 Ca         4.4121246115        2.6575351584        8.5688671011
 Ca         7.4459505539        2.4307573594       13.8777307290
 Ca         6.1984890528        5.2257553597        2.9621553824
  C         4.4769130101        2.5339653565        4.2642900953
  C         7.5405405838        2.7562614309        9.8034869918
  C         6.1382521730        5.1596141228       15.7800993878
  C         4.1974950110        2.4259048931       12.7931120178
  C         7.3912227676        2.5431080846        1.3987091123
  C         5.9092743208        5.1208095624        7.1158547614
  O         5.5979912552        1.9079743830        4.5267509777
  O         8.6186825895        2.0156383734        9.6903176192
  O         7.3299615705        4.6121833954       15.6179583249
  O         4.4973010665        3.8222611001        4.0614783723
  O         7.6416020236        4.0644116849        9.9664564757
  O         6.0035429697        6.4591345279       15.8733637726
  O         7.3340629026        4.1184034908        4.2153263029
  O         6.3587150162        2.2229174531        9.7666087295
  O         5.0978442871        4.3854085505       15.8180969018
  O         7.4692410089        0.4824702232       12.7065095540
  O         6.2227949906        3.1630428771        1.4339243458
  O         4.8388583198        5.7968651990        7.0560982777
  O         4.1540087639        6.2312981672       12.8406034829
  O         7.4361413626        1.2751970403        1.4707121316
  O         5.8516834458        3.7974036455        7.0890115120
  O         5.3511865839        3.1176800418       12.8226234813
  O         8.4854691382        3.2336665300        1.2721138686
  O         7.0667997419        5.7145620193        7.2086897349
     120
 i =      129, E =     -2171.5322322833
 Ca        -0.1980851690       -0.3123022174       -0.0407573833
 Ca         2.8551907875       -0.1122865078        5.6072231254
 Ca         1.3848031330        2.5084319762       11.5842765267
 Ca        -0.3746366136       -0.0034315592        8.5500851594
 Ca         2.8469426876       -0.0615057113       13.9853718912
 Ca         1.3299923292        2.5745601485        2.9591977445
  C         0.2538791367        0.1131593123        4.2537573443
  C         2.6866698844        0.0975112572        9.9785994952
  C         1.3883830001        2.2655722779       15.6197587556
  C        -0.0963012388       -0.0487307432       12.9815637247
  C         2.5092034017        0.0245156090        1.3956715752
  C         1.2801520565        2.1925364516        7.1027424832
  O         0.9991700044       -0.8021123568        4.2248560431
  O         3.8392249734       -0.4596332444       10.1446998818
  O         2.3806592408        1.4654129852       15.6530978513
  O        -0.1831621647        1.2023118161        4.2987769476
  O         2.5600411209        1.3724306993        9.9315014184
  O         1.5672282772        3.5374774341       15.4958423823
  O         3.3823836673        1.8590259454        4.2106885798
  O         1.6391651052       -0.7008995863        9.7714461332
  O         0.1559867473        1.8092535411       15.8149401446
  O         2.8588074591       -2.2154581178       12.8337191989
  O         1.3933129115        0.7071206156        1.3775157173
  O         0.1259971584        2.8151982212        7.0090911583
  O        -0.4857480584        3.5848347585       12.7579411989
  O         2.4273209259       -1.2712978915        1.5333885969
  O         1.2775193023        0.8716176376        7.1171684379
  O         0.9089161316        0.5196950702       12.7013858224
  O         3.6569029846        0.5791808679        1.1889559568
  O         2.3596136562        2.8389494563        7.3569452973
 Ca         3.8445185097       -1.8513444636       -0.0028447120
 Ca         6.6337586254       -1.5802628897        5.6455320812
 Ca         5.7672371317        0.6366715402       11.3083473523
 Ca         3.2674352781       -2.1251112036        8.7855956184
 Ca         7.2838030927       -1.2213258149       14.0684953675
 Ca         5.5139895721        0.7321499958        2.6637996435
  C         3.7507486558       -2.7654434816        4.2478333182
  C         6.4173806440       -1.6104449516        9.1686735726
  C         5.4032969109        0.7200048550       15.4108921971
  C         4.1340048182       -2.5891631486       12.7982274975
  C         6.8832521742       -1.3166520838        0.5103190871
  C         5.3298120577        0.6887164335        6.9170408664
  O         5.9859661375       -3.6126351641        4.2489520111
  O         9.1790034348       -3.1865541657        9.9123118874
  O         7.7426050211       -0.1937374083       15.8897620674
  O         3.9744804937       -0.3308875983        3.7950836928
  O         6.6100579034       -0.4273255133        9.5582694822
  O         5.1109254875        1.8315981152       14.9181110280
  O         7.7374415149       -0.3690158741        4.2140289777
  O         5.6767503078       -2.4561031148        9.8182798003
  O         4.6118170248       -0.1116184120       15.8898733999
  O         7.2031942614       -4.1650565511       12.1011579534
  O         5.7870628855       -0.8841223052        1.0185867984
  O         4.3603653532        1.4495650023        6.7210308452
  O         3.9577381737        1.3930625549       12.0727812534
  O         6.7869788251       -4.4489751260        1.3645251693
  O         5.0989823186       -1.9624543314        7.2564344966
  O         5.1829197351       -1.5125116438       12.6739032563
  O         7.9957125455       -1.1693398974        1.1026975408
  O         6.5367436282        0.8416257876        6.9933049618
 Ca        -0.2186684065        3.9200665871       -0.2839441346
 Ca         3.2841990087        4.3919148140        5.8165674946
 Ca         2.5558635472        6.9023766514       11.5111828872
 Ca         0.2906085866        4.2655739093        8.5792688187
 Ca         3.4469450062        4.6695177319       14.2625509945
 Ca         1.9531071289        6.5829778519        2.8742302931
  C        -0.2707559204        4.9775946518        4.2438475106
  C         3.3262533940        4.3240842162       10.1835936871
  C         1.8031537738        6.3619031048       16.4049507577
  C        -0.1753546735        4.8792920420       12.7914291417
  C         3.2784150955        4.2583680698        1.6180008292
  C         2.3065816735        6.6157368840        8.0088091509
  O         1.7324827696        3.2734682072        4.8483443840
  O         4.1463492245        3.5267039757       10.6884429414
  O         2.9166490280        5.9292987927       16.0069136683
  O        -0.1140960467        7.2637175324        4.2096852168
  O         3.7076193755        6.8116985292        9.6999714791
  O         1.8262214903        9.5460968117       15.6729882812
  O         3.5527223308        6.9216528296        4.3242941301
  O         2.2135362221        4.0392240540        9.7007996378
  O         0.6973141081        6.1381743290       15.7697575011
  O         3.1747220728        2.7261532049       13.4935393229
  O         0.9048742992        5.3670767406        1.2826149712
  O        -0.4435472936        8.0372815769        7.0993505618
  O        -0.0146553486        8.3324534949       13.4871648591
  O         3.4945720660        3.0517305755        1.8671253970
  O         2.1362552829        5.4434778280        7.5232414772
  O         1.2713176000        5.2497897964       12.9287812699
  O         3.9961167985        5.2458160390        1.5436492070
  O         2.9870723299        7.5079140227        7.4158865436
 Ca         4.4875845614        2.5081166668       -0.0431777932
 Ca         7.5902701366        2.7218404542        5.6254621896
 Ca         5.8303512764        5.2308300870       11.7155880314
 Ca         4.4122476825        2.6581213625        8.5707886421
 Ca         7.4486868114        2.4329415576       13.8732568547
 Ca         6.2040123047        5.2287431756        2.9627256996
  C         4.4808447983        2.5335899038        4.2650385873
  C         7.5466372596        2.7618842804        9.8020546332
  C         6.1453790615        5.1622100728       15.7811962202
  C         4.1906718510        2.4236119284       12.7944739325
  C         7.3933337975        2.5446437121        1.3983208162
  C         5.9118592756        5.1221127459        7.1143207030
  O         5.6032280003        1.9091345877        4.5267288530
  O         8.6250404556        2.0217393478        9.6872119310
  O         7.3388810033        4.6163028410       15.6184196612
  O         4.5002918112        3.8221828248        4.0626373397
  O         7.6492211161        4.0707057819        9.9646619484
  O         6.0119039516        6.4622029777       15.8784129069
  O         7.3358514347        4.1110652329        4.2145034339
  O         6.3644776213        2.2284914183        9.7680907813
  O         5.1046310643        4.3875755553       15.8167267131
  O         7.4733827861        0.4832449205       12.7015828594
  O         6.2222283976        3.1615250962        1.4323942200
  O         4.8409892769        5.7977072934        7.0553380545
  O         4.1571763647        6.2339421091       12.8412064911
  O         7.4397908131        1.2768795782        1.4706237740
  O         5.8512056558        3.7980299132        7.0900605162
  O         5.3458067470        3.1139297508       12.8221433325
  O         8.4865817427        3.2376629478        1.2742496470
  O         7.0703703221        5.7144123799        7.2062953193
     120
 i =      130, E =     -2171.5465347536
 Ca        -0.1942009532       -0.3127119221       -0.0407934587
 Ca         2.8566162432       -0.1161342982        5.6014571861
 Ca         1.3860663526        2.5085569695       11.5851760322
 Ca        -0.3734200316        0.0000008936        8.5491443221
 Ca         2.8467688145       -0.0607150598       13.9835774179
 Ca         1.3294835956        2.5774290579        2.9652372308
  C         0.2532605595        0.1122664266        4.2542308821
  C         2.6826000603        0.0993910486        9.9776948653
  C         1.3877387182        2.2616915077       15.6206926682
  C        -0.0976681906       -0.0486241349       12.9948320309
  C         2.5037849824        0.0236846668        1.3962947071
  C         1.2771944747        2.1879408239        7.1017244329
  O         0.9969937333       -0.8041753973        4.2253168327
  O         3.8361973398       -0.4537534590       10.1450100494
  O         2.3773706246        1.4566203157       15.6577188384
  O        -0.1867875939        1.2001476799        4.2978748294
  O         2.5521573829        1.3732404715        9.9262909082
  O         1.5722035442        3.5326010356       15.4946615683
  O         3.3885814591        1.8578440295        4.2115766828
  O         1.6367953113       -0.7013298487        9.7727951126
  O         0.1535808163        1.8095099499       15.8147027604
  O         2.8607738508       -2.2177878867       12.8327024934
  O         1.3908260896        0.7105278753        1.3834659238
  O         0.1208241490        2.8088762512        7.0108568094
  O        -0.4871824751        3.5877757474       12.7587793832
  O         2.4184953854       -1.2731841759        1.5313629490
  O         1.2748973963        0.8664633364        7.1113051420
  O         0.9048005607        0.5170860494       12.6957695068
  O         3.6514289395        0.5746152933        1.1854084171
  O         2.3542620458        2.8363433522        7.3651862327
 Ca         3.8444712740       -1.8477075017       -0.0003822574
 Ca         6.6275186469       -1.5729454099        5.6456676977
 Ca         5.7678137021        0.6388480394       11.3079364415
 Ca         3.2646954209       -2.1291675229        8.7936154518
 Ca         7.2766659677       -1.2140698850       14.0695371949
 Ca         5.5182710733        0.7371490654        2.6603643135
  C         3.7346550837       -2.7741939158        4.2449778609
  C         6.4181439621       -1.6129071514        9.1698514027
  C         5.4067069782        0.7237541718       15.4130257154
  C         4.1376418538       -2.5866450850       12.7942241297
  C         6.8847039908       -1.3179436523        0.5122969547
  C         5.3265015169        0.6869845961        6.9166593339
  O         5.9786142608       -3.6082385781        4.2527883195
  O         9.1873636173       -3.1862311304        9.9124209562
  O         7.7449919164       -0.1866292901       15.8908206930
  O         3.9793515813       -0.3305294787        3.7937798922
  O         6.6124225081       -0.4287224986        9.5567446013
  O         5.1105239066        1.8320040592       14.9160388979
  O         7.7314254984       -0.3712655223        4.2065867695
  O         5.6732871166       -2.4559546845        9.8183318457
  O         4.6172466113       -0.1100508176       15.8902793539
  O         7.2010435238       -4.1583495034       12.0974873582
  O         5.7884799814       -0.8862516849        1.0195626783
  O         4.3583595181        1.4488952572        6.7242769652
  O         3.9514251838        1.3954332072       12.0679918323
  O         6.7850152303       -4.4545069023        1.3611407768
  O         5.0930880193       -1.9629404608        7.2608830889
  O         5.1801755054       -1.5072457038       12.6608670628
  O         7.9974403346       -1.1693751828        1.1030222137
  O         6.5345617557        0.8365524284        6.9874023167
 Ca        -0.2230499608        3.9209885930       -0.2934308424
 Ca         3.2864977370        4.3908578475        5.8192008729
 Ca         2.5566873360        6.8904899950       11.5089622648
 Ca         0.2931615648        4.2631174485        8.5785457243
 Ca         3.4492646600        4.6698374646       14.2616907236
 Ca         1.9555772401        6.5773156801        2.8733590218
  C        -0.2735355317        4.9879800479        4.2454198556
  C         3.3313616702        4.3257160502       10.1816466163
  C         1.8017625661        6.3630792944       16.4044050028
  C        -0.1713017676        4.8814893288       12.7955320953
  C         3.2770596779        4.2558459574        1.6193325101
  C         2.3060927418        6.6171489527        8.0060072354
  O         1.7339227930        3.2692936009        4.8562581548
  O         4.1470709212        3.5273062944       10.6913447130
  O         2.9158546084        5.9301268568       16.0090351766
  O        -0.1038940505        7.2695591656        4.2054481327
  O         3.7153756816        6.8110660284        9.6990144122
  O         1.8302641937        9.5533118110       15.6720898612
  O         3.5469987327        6.9210337255        4.3285790338
  O         2.2177449509        4.0430258710        9.7006607177
  O         0.6958114613        6.1349808582       15.7709306683
  O         3.1709572310        2.7194574585       13.5026423917
  O         0.9030645737        5.3600978877        1.2815880656
  O        -0.4495263207        8.0339678482        7.1027459823
  O        -0.0099459324        8.3289004072       13.4915005280
  O         3.4946584300        3.0490855769        1.8648189752
  O         2.1353109429        5.4452391813        7.5228841526
  O         1.2739982237        5.2435579576       12.9433800325
  O         3.9912683988        5.2465836247        1.5497618484
  O         2.9876082945        7.5094399774        7.4154820067
 Ca         4.4864521340        2.5089837421       -0.0450062873
 Ca         7.5923616770        2.7198844543        5.6314235589
 Ca         5.8335626714        5.2318003752       11.7191116323
 Ca         4.4123255947        2.6585252050        8.5726870719
 Ca         7.4512647275        2.4351230348       13.8689567534
 Ca         6.2093796162        5.2314199384        2.9634244552
  C         4.4847941406        2.5331993658        4.2658449858
  C         7.5525558426        2.7673287164        9.8005977565
  C         6.1523309545        5.1647303495       15.7822325576
  C         4.1840326671        2.4215080791       12.7959453510
  C         7.3954400601        2.5463266606        1.3978967932
  C         5.9144233231        5.1232794417        7.1125977657
  O         5.6084900042        1.9104823323        4.5263486526
  O         8.6313190618        2.0278282899        9.6844177888
  O         7.3475686438        4.6202048398       15.6189925881
  O         4.5032301696        3.8220957010        4.0639636476
  O         7.6566310934        4.0769176064        9.9628235983
  O         6.0205340557        6.4653146331       15.8834596635
  O         7.3380335783        4.1037500052        4.2137125308
  O         6.3699262149        2.2338830634        9.7696277267
  O         5.1111172643        4.3895816347       15.8154834624
  O         7.4777231571        0.4842539410       12.6964322726
  O         6.2215224129        3.1599436455        1.4308286632
  O         4.8430808290        5.7983005469        7.0545916197
  O         4.1606330838        6.2366035077       12.8418220296
  O         7.4433393683        1.2787024636        1.4704462575
  O         5.8507027400        3.7986214676        7.0911015589
  O         5.3406476155        3.1100460457       12.8215606272
  O         8.4877121236        3.2418823808        1.2765154968
  O         7.0741256176        5.7141589863        7.2040361800
     120
 i =      131, E =     -2171.5610410347
 Ca        -0.1899519826       -0.3125944693       -0.0405729162
 Ca         2.8579911318       -0.1198786464        5.5956482654
 Ca         1.3876423414        2.5091106777       11.5860893444
 Ca        -0.3715323883        0.0033992452        8.5480174917
 Ca         2.8471343470       -0.0598866640       13.9817385115
 Ca         1.3293751738        2.5796961375        2.9712336522
  C         0.2518654654        0.1109091594        4.2547624984
  C         2.6784074570        0.1011698133        9.9766821476
  C         1.3873641452        2.2581248276       15.6217904904
  C        -0.0984818397       -0.0480421971       13.0091047697
  C         2.4988205079        0.0227854902        1.3973660386
  C         1.2744902681        2.1840366111        7.1003876074
  O         0.9950381294       -0.8060715132        4.2256217636
  O         3.8333665791       -0.4475127307       10.1446244628
  O         2.3748320916        1.4479393800       15.6628443533
  O        -0.1904611560        1.1982398621        4.2968589617
  O         2.5441098043        1.3735788272        9.9204878554
  O         1.5768224680        3.5282442583       15.4937632300
  O         3.3949883737        1.8567357841        4.2125017331
  O         1.6343841399       -0.7017006361        9.7744393412
  O         0.1512189623        1.8101040976       15.8138850718
  O         2.8636113967       -2.2196108468       12.8315721083
  O         1.3888145502        0.7144944118        1.3900389500
  O         0.1153124692        2.8019519933        7.0124328895
  O        -0.4878872712        3.5912150021       12.7596594807
  O         2.4093919626       -1.2754290504        1.5292511524
  O         1.2724426372        0.8620895550        7.1051853542
  O         0.9005133887        0.5140231614       12.6893882855
  O         3.6456368347        0.5704320696        1.1816354047
  O         2.3490079286        2.8347791519        7.3737836927
 Ca         3.8447384870       -1.8441697825        0.0025046330
 Ca         6.6218177371       -1.5665394522        5.6452462308
 Ca         5.7673503593        0.6409849022       11.3069427939
 Ca         3.2629726654       -2.1336134297        8.8013246419
 Ca         7.2698246398       -1.2084393552       14.0698271346
 Ca         5.5219553078        0.7411115669        2.6577147774
  C         3.7176139459       -2.7838125263        4.2423972366
  C         6.4197668958       -1.6161622950        9.1716618809
  C         5.4104272890        0.7275008822       15.4162124969
  C         4.1420459693       -2.5837418935       12.7900788232
  C         6.8864892817       -1.3202623925        0.5151093052
  C         5.3232368127        0.6852102995        6.9166716158
  O         5.9705730638       -3.6025866628        4.2564730956
  O         9.1951787236       -3.1855815768        9.9124939012
  O         7.7470081148       -0.1804023815       15.8909625109
  O         3.9826292210       -0.3303679505        3.7923877718
  O         6.6151253901       -0.4307787453        9.5554690594
  O         5.1103092210        1.8322544181       14.9147543397
  O         7.7257928845       -0.3735742301        4.1994809097
  O         5.6705939012       -2.4563349208        9.8186157585
  O         4.6224425702       -0.1091321073       15.8903331354
  O         7.1971575890       -4.1498970007       12.0929715793
  O         5.7902370617       -0.8890442163        1.0208570002
  O         4.3569264299        1.4483582961        6.7274646978
  O         3.9458245348        1.3980625764       12.0651434440
  O         6.7831689604       -4.4594594163        1.3579260148
  O         5.0877311846       -1.9628559984        7.2650111834
  O         5.1769325125       -1.5023512995       12.6474885038
  O         7.9995658267       -1.1703943664        1.1032099840
  O         6.5320459727        0.8314251806        6.9825273227
 Ca        -0.2271044858        3.9230498235       -0.3025083808
 Ca         3.2881192968        4.3896845811        5.8213966532
 Ca         2.5560925838        6.8792953362       11.5073324976
 Ca         0.2958801954        4.2609487191        8.5774769239
 Ca         3.4510466311        4.6695540367       14.2612640690
 Ca         1.9572871170        6.5728118592        2.8730775375
  C        -0.2768601712        4.9984280445        4.2469654025
  C         3.3366447384        4.3276709195       10.1786831367
  C         1.8002991916        6.3652239293       16.4036042100
  C        -0.1665358833        4.8841358933       12.8000196158
  C         3.2758275177        4.2535316830        1.6204937780
  C         2.3048991541        6.6191095247        8.0026059094
  O         1.7335608150        3.2656999647        4.8632767428
  O         4.1478304973        3.5281208417       10.6933209885
  O         2.9148849689        5.9316670655       16.0110015884
  O        -0.0909032448        7.2743673363        4.2007973272
  O         3.7220151872        6.8106105799        9.6991702138
  O         1.8343090559        9.5599674357       15.6711288516
  O         3.5392911448        6.9220816760        4.3346207888
  O         2.2212737859        4.0471963613        9.7009966951
  O         0.6942477621        6.1326080024       15.7721947789
  O         3.1659342225        2.7130614812       13.5115158735
  O         0.9022462235        5.3542514453        1.2807353241
  O        -0.4553819400        8.0309934765        7.1069185861
  O        -0.0057091479        8.3248118120       13.4946939250
  O         3.4944155686        3.0466551084        1.8615549418
  O         2.1341454775        5.4477207372        7.5220152421
  O         1.2764829131        5.2379388618       12.9582979078
  O         3.9862278854        5.2467893533        1.5545465821
  O         2.9873111592        7.5119518776        7.4152699880
 Ca         4.4847917613        2.5100262481       -0.0467796495
 Ca         7.5935072111        2.7174489669        5.6376967186
 Ca         5.8366069457        5.2325280188       11.7220667621
 Ca         4.4123076243        2.6585176770        8.5745298724
 Ca         7.4535456251        2.4372561667       13.8650648386
 Ca         6.2142956717        5.2333894664        2.9643457629
  C         4.4886132728        2.5328529312        4.2668015744
  C         7.5580128063        2.7723508988        9.7990423158
  C         6.1588212531        5.1670801713       15.7831512595
  C         4.1779431157        2.4195322064       12.7973742876
  C         7.3975326004        2.5483480290        1.3974134091
  C         5.9164510618        5.1239843419        7.1107958539
  O         5.6139047210        1.9122690472        4.5251265302
  O         8.6371441101        2.0337397146        9.6823880779
  O         7.3557716084        4.6235751901       15.6194303398
  O         4.5060191485        3.8220526058        4.0655892449
  O         7.6633322872        4.0827958122        9.9609992918
  O         6.0296234597        6.4684430509       15.8880914001
  O         7.3412686411        4.0966022442        4.2130596179
  O         6.3746223494        2.2389108369        9.7713258036
  O         5.1169592064        4.3911364491       15.8144608078
  O         7.4824726287        0.4857485647       12.6909056158
  O         6.2205839971        3.1582976070        1.4291718977
  O         4.8451201705        5.7983878017        7.0538653481
  O         4.1646660643        6.2392589685       12.8423989163
  O         7.4466438281        1.2808342628        1.4700655006
  O         5.8502270749        3.7991302311        7.0921447696
  O         5.3359513286        3.1058957799       12.8207726423
  O         8.4888425837        3.2465765808        1.2790805425
  O         7.0781772717        5.7136053071        7.2020987950
     120
 i =      132, E =     -2171.5754269070
 Ca        -0.1859072195       -0.3125496238       -0.0403885571
 Ca         2.8593987441       -0.1237054801        5.5899656792
 Ca         1.3892598960        2.5097842757       11.5870817811
 Ca        -0.3698579472        0.0066495984        8.5470170914
 Ca         2.8475700032       -0.0590987387       13.9798113407
 Ca         1.3293234272        2.5820081959        2.9774295110
  C         0.2503500024        0.1097878327        4.2552058174
  C         2.6740784393        0.1028471212        9.9755362338
  C         1.3872821131        2.2543409945       15.6229668893
  C        -0.0992792822       -0.0473424270       13.0241119825
  C         2.4933130232        0.0218976374        1.3984260562
  C         1.2716427286        2.1800210947        7.0989572794
  O         0.9929016564       -0.8078254254        4.2257319955
  O         3.8308325390       -0.4416533179       10.1440281724
  O         2.3723997845        1.4395606430       15.6678084183
  O        -0.1941513447        1.1963797080        4.2959475900
  O         2.5360611133        1.3740135522        9.9147551357
  O         1.5808171235        3.5243596834       15.4926606651
  O         3.4005135083        1.8554684946        4.2129380972
  O         1.6319942237       -0.7022649813        9.7757334472
  O         0.1487600785        1.8108544384       15.8131430108
  O         2.8664009550       -2.2214689457       12.8303820028
  O         1.3865948650        0.7184601295        1.3961992624
  O         0.1097608683        2.7948921317        7.0138178626
  O        -0.4886163272        3.5946378764       12.7605075299
  O         2.4000043963       -1.2777626554        1.5273300542
  O         1.2697992919        0.8581591868        7.0987185779
  O         0.8956903631        0.5104357700       12.6835350281
  O         3.6398251493        0.5663920504        1.1780961370
  O         2.3435053070        2.8332424283        7.3821054674
 Ca         3.8448765429       -1.8404725920        0.0054785480
 Ca         6.6159172038       -1.5599032683        5.6451215058
 Ca         5.7672151621        0.6430160657       11.3059570015
 Ca         3.2608767806       -2.1380781148        8.8092599338
 Ca         7.2630817447       -1.2023787350       14.0700668439
 Ca         5.5252963661        0.7447771433        2.6553042445
  C         3.7001521754       -2.7939857933        4.2400011063
  C         6.4207114089       -1.6181435084        9.1723391192
  C         5.4141600927        0.7314605565       15.4192063650
  C         4.1467266292       -2.5810287667       12.7860303607
  C         6.8882078656       -1.3223156629        0.5176309814
  C         5.3194608676        0.6833500557        6.9162609582
  O         5.9625499403       -3.5968817954        4.2598411912
  O         9.2028906609       -3.1854836925        9.9121074791
  O         7.7492176473       -0.1739416983       15.8913431630
  O         3.9855294858       -0.3301045012        3.7905126284
  O         6.6180324482       -0.4322473923        9.5546635213
  O         5.1101573700        1.8327204541       14.9130813577
  O         7.7205693200       -0.3758623227        4.1921186139
  O         5.6683832810       -2.4562179673        9.8183258071
  O         4.6277485468       -0.1081260369       15.8905421008
  O         7.1950727609       -4.1443111189       12.0890926397
  O         5.7916871384       -0.8917690109        1.0219988907
  O         4.3553429376        1.4481418375        6.7301460671
  O         3.9403210674        1.4004865383       12.0618603717
  O         6.7810464746       -4.4642357312        1.3545418157
  O         5.0828486669       -1.9627878070        7.2696044218
  O         5.1733850632       -1.4977906879       12.6331445243
  O         8.0016143290       -1.1711114767        1.1031157449
  O         6.5282949257        0.8255072445        6.9784602566
 Ca        -0.2313518005        3.9248381990       -0.3115531881
 Ca         3.2893329959        4.3882305153        5.8233663576
 Ca         2.5558050268        6.8678725654       11.5055750879
 Ca         0.2987037567        4.2584839355        8.5762277647
 Ca         3.4529682849        4.6695620877       14.2608349104
 Ca         1.9589635476        6.5679100525        2.8726051257
  C        -0.2799745872        5.0093671241        4.2486417259
  C         3.3423612361        4.3294497988       10.1762772335
  C         1.7988877338        6.3668483418       16.4032552423
  C        -0.1618420005        4.8870876940       12.8048025880
  C         3.2741399411        4.2510899578        1.6217108378
  C         2.3041945653        6.6197212820        8.0002552302
  O         1.7329899073        3.2610441682        4.8695171309
  O         4.1487424358        3.5288293635       10.6954402662
  O         2.9142013237        5.9332031354       16.0126624284
  O        -0.0788749039        7.2784354655        4.1956884973
  O         3.7288298957        6.8102653538        9.6989682598
  O         1.8380441106        9.5668209599       15.6702669567
  O         3.5345632524        6.9225966320        4.3412015100
  O         2.2249330548        4.0516411375        9.7011030730
  O         0.6928910720        6.1300899635       15.7737899237
  O         3.1603515629        2.7067195197       13.5207711516
  O         0.9011891993        5.3487034950        1.2795721022
  O        -0.4608180487        8.0295761754        7.1113163642
  O        -0.0018209502        8.3193528922       13.4963513440
  O         3.4941553896        3.0441333739        1.8584454951
  O         2.1331171883        5.4495655611        7.5202568172
  O         1.2761168458        5.2323987590       12.9741801488
  O         3.9793465403        5.2455591977        1.5597501970
  O         2.9867673886        7.5141691284        7.4154323274
 Ca         4.4831347041        2.5110262313       -0.0486125742
 Ca         7.5947941257        2.7149317981        5.6440577369
 Ca         5.8397368211        5.2334427096       11.7251667111
 Ca         4.4122836043        2.6585079486        8.5763771546
 Ca         7.4560421580        2.4392866936       13.8610057491
 Ca         6.2191875319        5.2353736296        2.9652333107
  C         4.4925497671        2.5326889777        4.2677223609
  C         7.5635063593        2.7775272782        9.7975187175
  C         6.1655006681        5.1694975085       15.7842335805
  C         4.1714675509        2.4175804527       12.7992401061
  C         7.3996530009        2.5504452106        1.3969775892
  C         5.9176207268        5.1244211221        7.1096755594
  O         5.6197844843        1.9139860431        4.5238772934
  O         8.6422844516        2.0394719644        9.6808868185
  O         7.3634306098        4.6270311267       15.6202400198
  O         4.5090218505        3.8222359088        4.0670224805
  O         7.6695069551        4.0880671539        9.9592105366
  O         6.0389741107        6.4714136756       15.8920167610
  O         7.3448505927        4.0893432316        4.2123780385
  O         6.3794385976        2.2443676450        9.7731331311
  O         5.1232812284        4.3926553336       15.8132407790
  O         7.4872606579        0.4872246136       12.6856963191
  O         6.2198478527        3.1568373313        1.4274001243
  O         4.8473722018        5.7987581327        7.0530269085
  O         4.1686517921        6.2419864994       12.8429543659
  O         7.4500796582        1.2830851899        1.4694592645
  O         5.8500151161        3.7995380884        7.0932003522
  O         5.3312193058        3.1020066806       12.8201925786
  O         8.4901697187        3.2511013487        1.2817343950
  O         7.0820595580        5.7125855068        7.2000866824
     120
 i =      133, E =     -2171.5881695507
 Ca        -0.1837368076       -0.3121172954       -0.0398496644
 Ca         2.8601092012       -0.1261779785        5.5873924765
 Ca         1.3907535052        2.5109071502       11.5878565316
 Ca        -0.3690343225        0.0079924906        8.5462185932
 Ca         2.8488341450       -0.0585154777       13.9781515415
 Ca         1.3298083097        2.5826500757        2.9814466776
  C         0.2482948178        0.1091544704        4.2553318916
  C         2.6713638734        0.1031379084        9.9741536661
  C         1.3880697289        2.2525542349       15.6240635133
  C        -0.1000142415       -0.0474016209       13.0368005884
  C         2.4887896687        0.0210379364        1.3996310057
  C         1.2692727748        2.1781722829        7.0972043549
  O         0.9907289341       -0.8084081260        4.2256265991
  O         3.8300379129       -0.4374624417       10.1422707354
  O         2.3709899044        1.4362201579       15.6706285467
  O        -0.1965495612        1.1948807194        4.2955353209
  O         2.5300875430        1.3750939460        9.9125693615
  O         1.5811023800        3.5162783884       15.4855479212
  O         3.4023172262        1.8550886297        4.2118834057
  O         1.6307175523       -0.7034372632        9.7763798489
  O         0.1475705143        1.8118873823       15.8123504088
  O         2.8698131546       -2.2231511146       12.8295860953
  O         1.3852390552        0.7213144226        1.3983768875
  O         0.1062074326        2.7903351630        7.0142033038
  O        -0.4889343417        3.5983454693       12.7613735362
  O         2.3948848609       -1.2784286506        1.5267895986
  O         1.2682190453        0.8573288560        7.0927783101
  O         0.8898123211        0.5053209251       12.6831557960
  O         3.6384958375        0.5640745047        1.1777356035
  O         2.3370608335        2.8321839166        7.3889140748
 Ca         3.8449701649       -1.8375347819        0.0083842098
 Ca         6.6128931400       -1.5558918308        5.6459817882
 Ca         5.7666190787        0.6441599120       11.3044796491
 Ca         3.2592649310       -2.1415024371        8.8137162157
 Ca         7.2597873662       -1.1986132629       14.0696748148
 Ca         5.5259152851        0.7451566779        2.6550490574
  C         3.6861533371       -2.8053390691        4.2381200693
  C         6.4209716097       -1.6175410043        9.1715531062
  C         5.4167667921        0.7349258472       15.4214863080
  C         4.1498249724       -2.5771186640       12.7824476084
  C         6.8878129113       -1.3226986317        0.5173456024
  C         5.3158302254        0.6805642705        6.9170630146
  O         5.9611675565       -3.5922503725        4.2623836294
  O         9.2056667350       -3.1858989105        9.9115072935
  O         7.7500138789       -0.1717962631       15.8911158832
  O         3.9878597264       -0.3309135169        3.7874851122
  O         6.6203255400       -0.4335573847        9.5567722625
  O         5.1104832747        1.8337332064       14.9120580824
  O         7.7223845418       -0.3766363634        4.1864457343
  O         5.6687202964       -2.4555406968        9.8178832328
  O         4.6320268018       -0.1074809769       15.8903178294
  O         7.1929686229       -4.1347179206       12.0881888643
  O         5.7919019589       -0.8931141703        1.0237713214
  O         4.3530859256        1.4497604475        6.7299273197
  O         3.9376465796        1.4004750500       12.0602225966
  O         6.7787030634       -4.4670467660        1.3515824475
  O         5.0800282013       -1.9621554063        7.2724498952
  O         5.1676225798       -1.5003616311       12.6187477842
  O         8.0029797295       -1.1715629527        1.1020887031
  O         6.5247304172        0.8183482397        6.9731950619
 Ca        -0.2344613210        3.9260822801       -0.3161629267
 Ca         3.2881764051        4.3860516826        5.8236164625
 Ca         2.5552026492        6.8616860108       11.5048297378
 Ca         0.3012452236        4.2565453168        8.5742829939
 Ca         3.4539488651        4.6694068415       14.2613098437
 Ca         1.9596714231        6.5651881742        2.8727107764
  C        -0.2854595429        5.0187272767        4.2499059385
  C         3.3460159028        4.3308479603       10.1735885430
  C         1.7999940223        6.3658968310       16.4048792326
  C        -0.1570052463        4.8878867722       12.8085009247
  C         3.2694531520        4.2461660144        1.6223285372
  C         2.3042469516        6.6215159920        8.0004701822
  O         1.7312865048        3.2566107073        4.8697561086
  O         4.1504942342        3.5286041105       10.6962157613
  O         2.9143706365        5.9344395898       16.0117483882
  O        -0.0709244301        7.2740705986        4.1903840254
  O         3.7318476884        6.8104871097        9.6997793246
  O         1.8384229782        9.5689826407       15.6700962480
  O         3.5189037626        6.9153083473        4.3420783981
  O         2.2282597865        4.0558562596        9.7019614973
  O         0.6926960293        6.1294941332       15.7754371405
  O         3.1570257961        2.6997657301       13.5254602248
  O         0.8991751866        5.3472362276        1.2781491250
  O        -0.4640196727        8.0325477736        7.1149013354
  O         0.0186781712        8.2848706550       13.5168132447
  O         3.4938766355        3.0420020278        1.8566581483
  O         2.1325879618        5.4500633136        7.5173435396
  O         1.2712533589        5.2276650270       12.9803581107
  O         3.9701375367        5.2487211486        1.5748386014
  O         2.9862957694        7.5142759107        7.4159214468
 Ca         4.4815108053        2.5118695437       -0.0496721422
 Ca         7.5948962488        2.7125650045        5.6488638297
 Ca         5.8415472420        5.2343098580       11.7265673484
 Ca         4.4123029564        2.6577437878        8.5770166172
 Ca         7.4577600218        2.4400055072       13.8586986632
 Ca         6.2217963093        5.2355606778        2.9662294243
  C         4.4955015725        2.5326044590        4.2680106835
  C         7.5662896207        2.7804132252        9.7970160246
  C         6.1702893973        5.1716080380       15.7853361071
  C         4.1682458261        2.4171741199       12.8017787193
  C         7.4011882244        2.5523826537        1.3966661982
  C         5.9188926666        5.1246724515        7.1116013180
  O         5.6263170483        1.9157521261        4.5233954145
  O         8.6430134133        2.0413362623        9.6877563720
  O         7.3658366688        4.6289358876       15.6208865182
  O         4.5113368338        3.8236351061        4.0680465680
  O         7.6675071330        4.0881609324        9.9602253653
  O         6.0463733969        6.4725495285       15.8916597454
  O         7.3483226756        4.0860265418        4.2105643087
  O         6.3825663777        2.2488395954        9.7734886216
  O         5.1277671261        4.3936544266       15.8128815497
  O         7.4908718178        0.4885216171       12.6835052173
  O         6.2198298471        3.1565969067        1.4257303346
  O         4.8486883595        5.7997780312        7.0522630519
  O         4.1717741346        6.2440033555       12.8433585761
  O         7.4529194041        1.2854902158        1.4676354216
  O         5.8503248822        3.7990036757        7.0939029704
  O         5.3277443991        3.1014934391       12.8211446164
  O         8.4920757762        3.2544443829        1.2839617581
  O         7.0831593224        5.7101020460        7.1989434131
     120
 i =      134, E =     -2171.6028520537
 Ca        -0.1799048717       -0.3118975077       -0.0395362363
 Ca         2.8614310215       -0.1298922663        5.5820587834
 Ca         1.3925112102        2.5118879781       11.5889373188
 Ca        -0.3673745347        0.0109509716        8.5451969664
 Ca         2.8498542808       -0.0577617034       13.9761036029
 Ca         1.3299435632        2.5845540763        2.9874186485
  C         0.2464224150        0.1080133710        4.2557090828
  C         2.6671310296        0.1046933913        9.9728782542
  C         1.3881105587        2.2488319967       15.6252603152
  C        -0.1008541726       -0.0468052175       13.0523921211
  C         2.4834374658        0.0202089991        1.4008471164
  C         1.2663666015        2.1745721855        7.0955418823
  O         0.9884418013       -0.8099366749        4.2256525363
  O         3.8278251456       -0.4315695180       10.1411770867
  O         2.3690241075        1.4282294959       15.6755074115
  O        -0.2002051599        1.1930802208        4.2947014915
  O         2.5219548794        1.3755364605        9.9071480369
  O         1.5844167675        3.5112622749       15.4831999630
  O         3.4074045549        1.8539493390        4.2119052159
  O         1.6284573522       -0.7041832100        9.7775742935
  O         0.1452045246        1.8128063007       15.8114704779
  O         2.8728981553       -2.2249131303       12.8284065165
  O         1.3831045055        0.7253948218        1.4041121595
  O         0.1006692557        2.7832631474        7.0153688455
  O        -0.4894968396        3.6019737851       12.7622416767
  O         2.3857794315       -1.2806462930        1.5251550744
  O         1.2657268351        0.8539488495        7.0860360408
  O         0.8845063289        0.5010459519       12.6778580862
  O         3.6330443974        0.5602171895        1.1745154246
  O         2.3311192660        2.8308858617        7.3974345501
 Ca         3.8451903008       -1.8338058656        0.0115715961
 Ca         6.6074097698       -1.5496330950        5.6459459852
 Ca         5.7662167090        0.6460515046       11.3032877599
 Ca         3.2572901728       -2.1460983105        8.8212540263
 Ca         7.2536194396       -1.1930356400       14.0696604199
 Ca         5.5286235182        0.7479514483        2.6532305144
  C         3.6679784266       -2.8164629408        4.2357803155
  C         6.4218523588       -1.6189459462        9.1717928778
  C         5.4205437892        0.7390372681       15.4247886937
  C         4.1548013110       -2.5741935525       12.7782694700
  C         6.8892913855       -1.3245752007        0.5195350543
  C         5.3116551761        0.6784839118        6.9167918478
  O         5.9535787005       -3.5863814634        4.2655112617
  O         9.2125090118       -3.1859238936        9.9109925800
  O         7.7519323728       -0.1661260390       15.8911938296
  O         3.9902983432       -0.3309008453        3.7851875984
  O         6.6233329859       -0.4349046686        9.5566230181
  O         5.1104679301        1.8343427495       14.9104273535
  O         7.7185257626       -0.3787472279        4.1791943203
  O         5.6672356221       -2.4552930227        9.8174329766
  O         4.6373222828       -0.1065462401       15.8904193068
  O         7.1906822973       -4.1281983281       12.0844723373
  O         5.7932400529       -0.8957875674        1.0250859060
  O         4.3514648632        1.4500207368        6.7319371144
  O         3.9327995974        1.4024778319       12.0575937400
  O         6.7764200305       -4.4715298910        1.3481525391
  O         5.0756742172       -1.9617465031        7.2768830580
  O         5.1631276850       -1.4973169618       12.6032544254
  O         8.0049392982       -1.1724125937        1.1016578159
  O         6.5207107943        0.8116631736        6.9689374121
 Ca        -0.2386317482        3.9280150926       -0.3246072697
 Ca         3.2886486406        4.3842625919        5.8251056189
 Ca         2.5545979882        6.8509801061       11.5033396043
 Ca         0.3042469573        4.2541062742        8.5727245731
 Ca         3.4556561748        4.6692616432       14.2610942427
 Ca         1.9609581608        6.5607130614        2.8722996455
  C        -0.2884583889        5.0297017454        4.2516098014
  C         3.3518314746        4.3326153581       10.1710500644
  C         1.7989554955        6.3671257302       16.4050217631
  C        -0.1520316519        4.8908180924       12.8134251386
  C         3.2671518822        4.2436112362        1.6235365234
  C         2.3036409332        6.6218687329        7.9986019860
  O         1.7299182524        3.2516613734        4.8752874139
  O         4.1516714402        3.5291815395       10.6980086613
  O         2.9138684401        5.9360608197       16.0129110828
  O        -0.0584622095        7.2767608021        4.1847116687
  O         3.7378237433        6.8102244338        9.6999420668
  O         1.8415975416        9.5750855974       15.6693956467
  O         3.5121858422        6.9140065288        4.3479822051
  O         2.2318281878        4.0606515662        9.7021726289
  O         0.6916458172        6.1274112510       15.7773169135
  O         3.1513414615        2.6931483820       13.5341902496
  O         0.8979265391        5.3423638013        1.2767110864
  O        -0.4691847300        8.0321997500        7.1197369924
  O         0.0253997656        8.2748340983       13.5227535998
  O         3.4935026256        3.0393441759        1.8534685743
  O         2.1315851048        5.4517769574        7.5150378077
  O         1.2697668967        5.2218395372       12.9952409580
  O         3.9624874675        5.2482757733        1.5824108027
  O         2.9854738745        7.5163665258        7.4163467985
 Ca         4.4796880930        2.5129078154       -0.0514340151
 Ca         7.5958054834        2.7098877297        5.6552302522
 Ca         5.8445263194        5.2352565550       11.7293780614
 Ca         4.4122809788        2.6574825593        8.5786818930
 Ca         7.4602074706        2.4418142705       13.8548834626
 Ca         6.2263006134        5.2371073375        2.9672152796
  C         4.4994581251        2.5325190808        4.2688644298
  C         7.5712793866        2.7852010944        9.7957170062
  C         6.1767589652        5.1740259767       15.7864348648
  C         4.1622474030        2.4153381523       12.8038410663
  C         7.4033377341        2.5546742738        1.3962095158
  C         5.9199265675        5.1250087862        7.1109083636
  O         5.6325510130        1.9177074195        4.5221090396
  O         8.6476433235        2.0466598963        9.6879391586
  O         7.3728076012        4.6321048756       15.6217998613
  O         4.5143193124        3.8240146007        4.0695655440
  O         7.6723145362        4.0927935602        9.9588974406
  O         6.0558246386        6.4753244426       15.8948380500
  O         7.3524217195        4.0793654137        4.2096741970
  O         6.3869730442        2.2542759235        9.7750856376
  O         5.1339689737        4.3949949784       15.8118451871
  O         7.4957126629        0.4901608519       12.6785940028
  O         6.2192143728        3.1553711409        1.4238477744
  O         4.8509562034        5.8001517773        7.0514225333
  O         4.1758755068        6.2467058042       12.8438815969
  O         7.4563969526        1.2879891835        1.4667174393
  O         5.8502549243        3.7992584133        7.0949666166
  O         5.3231129705        3.0980340429       12.8208671769
  O         8.4936158282        3.2590110953        1.2867244376
  O         7.0868455858        5.7086887165        7.1972142246
     120
 i =      135, E =     -2171.6176997216
 Ca        -0.1773460895       -0.3114969383       -0.0389259449
 Ca         2.8624468062       -0.1331776040        5.5781483098
 Ca         1.3945676608        2.5137183304       11.5903747220
 Ca        -0.3663852095        0.0127372115        8.5442384814
 Ca         2.8528789963       -0.0571444098       13.9736105171
 Ca         1.3303973953        2.5853133402        2.9923668908
  C         0.2438613407        0.1071331056        4.2558029677
  C         2.6633189986        0.1060543783        9.9712995289
  C         1.3882355241        2.2447895549       15.6263033016
  C        -0.1017451845       -0.0464122886       13.0682995267
  C         2.4786150249        0.0198465197        1.4022245792
  C         1.2633025539        2.1722049584        7.0934414891
  O         0.9854465230       -0.8107759684        4.2253415095
  O         3.8266417344       -0.4259250064       10.1390824601
  O         2.3682984410        1.4210010196       15.6794587185
  O        -0.2037080451        1.1914834040        4.2941868043
  O         2.5141918645        1.3761459685        9.9030248388
  O         1.5860796486        3.5039598845       15.4785704292
  O         3.4111350527        1.8531784946        4.2102889758
  O         1.6267530558       -0.7055877236        9.7779731233
  O         0.1429919947        1.8139777599       15.8105804033
  O         2.8761742019       -2.2268036742       12.8273760785
  O         1.3806541125        0.7295019563        1.4081957959
  O         0.0950548312        2.7767640785        7.0156259444
  O        -0.4902243045        3.6058467685       12.7631780539
  O         2.3774414002       -1.2822614981        1.5248951197
  O         1.2639621474        0.8518570900        7.0791355108
  O         0.8775153856        0.4946528855       12.6741498456
  O         3.6284830200        0.5568601758        1.1716972162
  O         2.3245493858        2.8299149500        7.4059477917
 Ca         3.8454798683       -1.8298824393        0.0150853267
 Ca         6.6031019793       -1.5442302952        5.6465463367
 Ca         5.7655211151        0.6475114221       11.3018518156
 Ca         3.2549052737       -2.1506984786        8.8273384787
 Ca         7.2500932790       -1.1882346322       14.0692836616
 Ca         5.5293811387        0.7482569833        2.6530219991
  C         3.6480251503       -2.8302863948        4.2339230841
  C         6.4219773630       -1.6184079135        9.1706858593
  C         5.4241938160        0.7437095872       15.4284993234
  C         4.1603830428       -2.5709353192       12.7737020296
  C         6.8900099448       -1.3249596606        0.5198453127
  C         5.3060403263        0.6759542532        6.9168485897
  O         5.9480717744       -3.5816254581        4.2676286387
  O         9.2170034072       -3.1862575942        9.9102252188
  O         7.7531708528       -0.1629263609       15.8906760685
  O         3.9919350099       -0.3313738401        3.7814213503
  O         6.6260718178       -0.4357636545        9.5577652414
  O         5.1106085957        1.8356954027       14.9078608834
  O         7.7190255868       -0.3801620280        4.1725197433
  O         5.6673877632       -2.4541635867        9.8164222451
  O         4.6424560200       -0.1052151578       15.8904651412
  O         7.1884620124       -4.1208046120       12.0794358410
  O         5.7941958825       -0.8974958071        1.0263064236
  O         4.3496507369        1.4518826687        6.7313039131
  O         3.9298767384        1.4030162167       12.0560495337
  O         6.7736828949       -4.4752557506        1.3450125488
  O         5.0721289802       -1.9610849274        7.2801841901
  O         5.1561011860       -1.4992447849       12.5862815196
  O         8.0060508652       -1.1729113649        1.0999106357
  O         6.5173941545        0.8042566096        6.9643050733
 Ca        -0.2427121061        3.9293998277       -0.3309086536
 Ca         3.2869653956        4.3813842427        5.8251481957
 Ca         2.5542160844        6.8431147602       11.5025668612
 Ca         0.3078223161        4.2516669439        8.5704540814
 Ca         3.4569283019        4.6688629782       14.2612947135
 Ca         1.9611652435        6.5570404382        2.8715312212
  C        -0.2901090201        5.0403502902        4.2532180257
  C         3.3580208477        4.3340682067       10.1685123777
  C         1.7992906367        6.3661733433       16.4070263522
  C        -0.1467824258        4.8933712568       12.8181398033
  C         3.2632247950        4.2412740654        1.6248832830
  C         2.3037578205        6.6214457341        7.9986238490
  O         1.7272181474        3.2453025322        4.8794256916
  O         4.1535764545        3.5290791463       10.6996995702
  O         2.9141584203        5.9372507888       16.0128241521
  O        -0.0463963610        7.2787098702        4.1774059345
  O         3.7414175157        6.8103851438        9.7010662581
  O         1.8430912054        9.5791733025       15.6694051367
  O         3.5044061512        6.9085286687        4.3533091873
  O         2.2353696380        4.0659652086        9.7025185761
  O         0.6920198347        6.1262439671       15.7800709988
  O         3.1469032371        2.6863964994       13.5402603436
  O         0.8956439968        5.3395760198        1.2742759176
  O        -0.4738468768        8.0348980819        7.1255694612
  O         0.0359533297        8.2610217371       13.5386032620
  O         3.4930381890        3.0361751945        1.8507354022
  O         2.1310285295        5.4531813805        7.5122263989
  O         1.2654102384        5.2153452345       13.0073556055
  O         3.9554526552        5.2498289989        1.5941323895
  O         2.9846698325        7.5173305331        7.4176146646
 Ca         4.4777705400        2.5139181345       -0.0529202420
 Ca         7.5960310619        2.7071475462        5.6611218543
 Ca         5.8468821970        5.2364811724       11.7314617610
 Ca         4.4123516651        2.6566715368        8.5796539188
 Ca         7.4625762341        2.4427681530       13.8517237865
 Ca         6.2296420068        5.2375735726        2.9683900001
  C         4.5037240073        2.5328865016        4.2694082064
  C         7.5746757282        2.7888014818        9.7953642168
  C         6.1822871464        5.1766085095       15.7875876020
  C         4.1579243277        2.4136491944       12.8062045912
  C         7.4056438782        2.5574132648        1.3956988887
  C         5.9207281683        5.1251335270        7.1112709613
  O         5.6389934757        1.9202328630        4.5215841066
  O         8.6519749918        2.0515952815        9.6916110357
  O         7.3782818204        4.6348344040       15.6229786378
  O         4.5171639946        3.8249158412        4.0711837731
  O         7.6731195738        4.0961093732        9.9594775422
  O         6.0644834155        6.4772346053       15.8963323902
  O         7.3574360982        4.0751585814        4.2085196992
  O         6.3901315764        2.2594729455        9.7756681290
  O         5.1400373363        4.3959452169       15.8117002295
  O         7.5002059990        0.4919494534       12.6748252226
  O         6.2192717740        3.1550767399        1.4217162289
  O         4.8534561036        5.8008247690        7.0505757604
  O         4.1796741784        6.2491991640       12.8443799374
  O         7.4602637107        1.2910981909        1.4651627839
  O         5.8507303720        3.7991737914        7.0960090527
  O         5.3186326516        3.0959607136       12.8218372391
  O         8.4953556367        3.2634605225        1.2895125626
  O         7.0899179883        5.7061506634        7.1966954481
     120
 i =      136, E =     -2171.6328396510
 Ca        -0.1743220105       -0.3111782335       -0.0383328864
 Ca         2.8635524104       -0.1367118656        5.5735924178
 Ca         1.3966517053        2.5153462976       11.5918124524
 Ca        -0.3652106607        0.0149642422        8.5431294226
 Ca         2.8555617045       -0.0564006812       13.9710740446
 Ca         1.3306802548        2.5863946085        2.9977428321
  C         0.2413837774        0.1061630663        4.2560121474
  C         2.6592115895        0.1076371477        9.9697789618
  C         1.3882426975        2.2401565666       15.6273442460
  C        -0.1029075123       -0.0458485449       13.0846856651
  C         2.4732451905        0.0193244437        1.4035568669
  C         1.2603347890        2.1692752373        7.0913668071
  O         0.9827961306       -0.8121199791        4.2249721287
  O         3.8249064708       -0.4197404340       10.1375221409
  O         2.3669223479        1.4127586162       15.6835051938
  O        -0.2075258721        1.1898136909        4.2933503475
  O         2.5059539281        1.3765999750        9.8982399895
  O         1.5888305292        3.4987735853       15.4756780270
  O         3.4158055141        1.8523387000        4.2091890773
  O         1.6248252003       -0.7068435305        9.7786263421
  O         0.1405622402        1.8148195915       15.8097867614
  O         2.8794580946       -2.2290610853       12.8262999547
  O         1.3778290179        0.7337782268        1.4134208061
  O         0.0887322562        2.7698810868        7.0160399970
  O        -0.4912621361        3.6098774178       12.7642081082
  O         2.3681904069       -1.2840362651        1.5244659236
  O         1.2621377481        0.8489438593        7.0724115762
  O         0.8709280713        0.4889072704       12.6689205456
  O         3.6231798590        0.5531339737        1.1679842214
  O         2.3183651658        2.8288776478        7.4147864359
 Ca         3.8457281135       -1.8256970407        0.0186235092
 Ca         6.5982629693       -1.5381677964        5.6469030267
 Ca         5.7648465144        0.6493098504       11.3004705153
 Ca         3.2524070345       -2.1553993274        8.8340873422
 Ca         7.2460161081       -1.1829597354       14.0691055055
 Ca         5.5309724584        0.7495836622        2.6521248753
  C         3.6280298125       -2.8447451987        4.2321156645
  C         6.4226622639       -1.6195023610        9.1709259456
  C         5.4279441631        0.7484762178       15.4321499529
  C         4.1657307731       -2.5673144917       12.7687716455
  C         6.8911341743       -1.3257125393        0.5206151236
  C         5.3011368048        0.6735622953        6.9171259193
  O         5.9420622496       -3.5767169271        4.2702749348
  O         9.2230135161       -3.1860131777        9.9097839027
  O         7.7546270990       -0.1589541195       15.8902322140
  O         3.9940702532       -0.3318268304        3.7780439039
  O         6.6286252904       -0.4374834266        9.5579422808
  O         5.1105425410        1.8369224223       14.9053613838
  O         7.7177619799       -0.3819160020        4.1655802525
  O         5.6663287291       -2.4535643950        9.8158886936
  O         4.6479026532       -0.1035611687       15.8906500902
  O         7.1863101202       -4.1146190085       12.0732492414
  O         5.7954791156       -0.8992665894        1.0273977682
  O         4.3479523351        1.4532983432        6.7314281775
  O         3.9260971690        1.4041061453       12.0540515062
  O         6.7712355283       -4.4795866947        1.3419210951
  O         5.0670796230       -1.9608567052        7.2832255334
  O         5.1497620918       -1.4990704416       12.5703962682
  O         8.0074133863       -1.1734297947        1.0984955991
  O         6.5145907796        0.7985153431        6.9596547962
 Ca        -0.2470652749        3.9307678591       -0.3381556527
 Ca         3.2860241137        4.3786995901        5.8257771829
 Ca         2.5540595428        6.8344732995       11.5015679193
 Ca         0.3115294128        4.2491599253        8.5684090684
 Ca         3.4584451637        4.6682780277       14.2613338316
 Ca         1.9617784842        6.5530006843        2.8707798914
  C        -0.2930994283        5.0520838573        4.2547065928
  C         3.3641825223        4.3357486580       10.1652608800
  C         1.7993222620        6.3659008062       16.4083051644
  C        -0.1413935300        4.8956976455       12.8227087886
  C         3.2602215987        4.2389860406        1.6263559247
  C         2.3034224428        6.6225923452        7.9974228064
  O         1.7251942231        3.2392111515        4.8849345631
  O         4.1551363413        3.5291340411       10.7017620948
  O         2.9142553282        5.9383364586       16.0134604236
  O        -0.0341579189        7.2834842261        4.1704443914
  O         3.7459628886        6.8105076107        9.7023880600
  O         1.8455477720        9.5843107174       15.6692642930
  O         3.5000180249        6.9056931947        4.3600221373
  O         2.2394297948        4.0708769820        9.7031352723
  O         0.6919748954        6.1247015270       15.7825747233
  O         3.1424914289        2.6798679920       13.5469644600
  O         0.8935861221        5.3360080162        1.2721386004
  O        -0.4794198956        8.0357400098        7.1311961990
  O         0.0426243394        8.2516462236       13.5477995403
  O         3.4925453338        3.0334281051        1.8477715470
  O         2.1303616765        5.4554399853        7.5106177830
  O         1.2622325687        5.2087535102       13.0224649176
  O         3.9495265912        5.2498776041        1.6021971479
  O         2.9844819814        7.5186072224        7.4184779939
 Ca         4.4758913878        2.5149967138       -0.0545408921
 Ca         7.5965249861        2.7043858802        5.6674008493
 Ca         5.8494490994        5.2376510620       11.7338318604
 Ca         4.4124108375        2.6560312421        8.5808140504
 Ca         7.4649924411        2.4440425927       13.8482123442
 Ca         6.2334801001        5.2384820067        2.9695120597
  C         4.5080927077        2.5330774793        4.2700000494
  C         7.5788887769        2.7930681343        9.7948278389
  C         6.1882584367        5.1790303298       15.7887318549
  C         4.1528778600        2.4118572627       12.8084207757
  C         7.4080237276        2.5600953742        1.3951393446
  C         5.9221151343        5.1253654436        7.1110433256
  O         5.6451440862        1.9227126094        4.5211685647
  O         8.6575458642        2.0575168397        9.6926117778
  O         7.3851788243        4.6380984833       15.6239869027
  O         4.5202878638        3.8256638888        4.0728482652
  O         7.6756895873        4.1011734214        9.9598223617
  O         6.0733273500        6.4795679175       15.8989331466
  O         7.3621674236        4.0702799654        4.2076774673
  O         6.3937183279        2.2645950238        9.7764055499
  O         5.1463624604        4.3971510404       15.8116311424
  O         7.5048318883        0.4936702614       12.6702897531
  O         6.2191360886        3.1544853781        1.4196057693
  O         4.8559532160        5.8015195815        7.0496726959
  O         4.1835292473        6.2518153029       12.8450043692
  O         7.4644051057        1.2940903878        1.4641054324
  O         5.8509545379        3.7992661258        7.0970759132
  O         5.3138899154        3.0931844900       12.8224707203
  O         8.4966226423        3.2683984899        1.2923388288
  O         7.0934743079        5.7039424387        7.1959718279
     120
 i =      137, E =     -2171.6463924910
 Ca        -0.1734267818       -0.3105156692       -0.0374704027
 Ca         2.8636183339       -0.1384755377        5.5710615517
 Ca         1.3981195333        2.5164802634       11.5932524897
 Ca        -0.3647498042        0.0156552705        8.5426647235
 Ca         2.8593863074       -0.0561155451       13.9686682128
 Ca         1.3309397983        2.5863483926        3.0004908506
  C         0.2389509604        0.1050326586        4.2553147280
  C         2.6574847910        0.1080131803        9.9680163221
  C         1.3889437014        2.2379178823       15.6275310305
  C        -0.1073031159       -0.0474442320       13.1018230058
  C         2.4675121001        0.0193334773        1.4042105753
  C         1.2593004186        2.1672602587        7.0871135498
  O         0.9802728507       -0.8142603188        4.2240308546
  O         3.8236686690       -0.4157242562       10.1356901956
  O         2.3626081111        1.4059133271       15.6754307852
  O        -0.2112434538        1.1900749721        4.2927518066
  O         2.4995516950        1.3790604985        9.8973527253
  O         1.5906543917        3.4955943339       15.4752230590
  O         3.4158408874        1.8526889292        4.2102104600
  O         1.6250177429       -0.7088818170        9.7786144878
  O         0.1402966393        1.8133385875       15.8098017716
  O         2.8806967550       -2.2314265416       12.8255285409
  O         1.3730897209        0.7329043808        1.4196891681
  O         0.0829989644        2.7651714248        7.0162944519
  O        -0.4935837661        3.6112295974       12.7647901923
  O         2.3578657142       -1.2830273942        1.5269795755
  O         1.2629318843        0.8475066094        7.0709751698
  O         0.8647993260        0.4867712378       12.6637765662
  O         3.6227443894        0.5493918068        1.1647678975
  O         2.3125919784        2.8278900300        7.4202465711
 Ca         3.8457831293       -1.8221414956        0.0215344449
 Ca         6.5975869216       -1.5340086921        5.6476949030
 Ca         5.7656754465        0.6499365626       11.2995736451
 Ca         3.2505885804       -2.1583996935        8.8384409190
 Ca         7.2466197828       -1.1803582705       14.0696283409
 Ca         5.5314219168        0.7485395643        2.6523981351
  C         3.6100116152       -2.8654339761        4.2322516290
  C         6.4225739500       -1.6183671425        9.1685986016
  C         5.4292803838        0.7523598336       15.4318223946
  C         4.1674302279       -2.5649766301       12.7638009580
  C         6.8916369757       -1.3256131172        0.5200446054
  C         5.3000042744        0.6725060217        6.9168508698
  O         5.9443647917       -3.5707280565        4.2725659721
  O         9.2259259811       -3.1843339293        9.9102671457
  O         7.7542106494       -0.1591081422       15.8903272495
  O         3.9920860389       -0.3371855236        3.7752358854
  O         6.6306505102       -0.4364850138        9.5608364345
  O         5.1119482674        1.8376989549       14.9063837814
  O         7.7200791723       -0.3835807364        4.1652423504
  O         5.6664567579       -2.4539896597        9.8148743759
  O         4.6532710536       -0.1001989579       15.8916479732
  O         7.1864201677       -4.1037386408       12.0622906023
  O         5.7950286247       -0.8989861225        1.0277314821
  O         4.3476871596        1.4534396136        6.7298824580
  O         3.9215354529        1.4027576271       12.0561752218
  O         6.7716383024       -4.4844039823        1.3397415803
  O         5.0630581810       -1.9586139020        7.2820244549
  O         5.1381311191       -1.4997027415       12.5464549490
  O         8.0083866279       -1.1722971571        1.0980805119
  O         6.5116680767        0.8019531135        6.9541592530
 Ca        -0.2497220101        3.9308497560       -0.3415476975
 Ca         3.2821126052        4.3756708637        5.8249770487
 Ca         2.5544371257        6.8318642312       11.5001124562
 Ca         0.3154974334        4.2469038578        8.5657090332
 Ca         3.4594911101        4.6674042025       14.2615334420
 Ca         1.9629045333        6.5511040908        2.8700477726
  C        -0.2942734639        5.0659924373        4.2550928957
  C         3.3684377782        4.3358996428       10.1663228890
  C         1.7991093259        6.3647758056       16.4089147259
  C        -0.1392031448        4.8959243827       12.8267313838
  C         3.2565460770        4.2368953946        1.6271646155
  C         2.3034465445        6.6209281948        7.9989959769
  O         1.7223017924        3.2329529892        4.8929484798
  O         4.1563165273        3.5297992295       10.6994425904
  O         2.9159237214        5.9372849330       16.0119840521
  O        -0.0331948686        7.2920288901        4.1631967945
  O         3.7466754958        6.8113043027        9.7025730690
  O         1.8473420709        9.5862381490       15.6713186223
  O         3.4980920945        6.9018565538        4.3637937903
  O         2.2443587441        4.0742348942        9.7020638019
  O         0.6906217610        6.1250539679       15.7859657686
  O         3.1419998216        2.6765329821       13.5460422433
  O         0.8901688680        5.3365548231        1.2696960802
  O        -0.4827225587        8.0374631896        7.1348021698
  O         0.0507238410        8.2339344604       13.5413716312
  O         3.4905519467        3.0343871307        1.8457879095
  O         2.1285444970        5.4550450224        7.5085837292
  O         1.2617394947        5.2080002896       13.0372874863
  O         3.9486605457        5.2504032402        1.6049767413
  O         2.9860023122        7.5190329078        7.4192045595
 Ca         4.4747650155        2.5157947177       -0.0556057721
 Ca         7.5968090906        2.7018219110        5.6723599011
 Ca         5.8509880498        5.2381428401       11.7347036243
 Ca         4.4123938115        2.6547634542        8.5808531216
 Ca         7.4662566553        2.4448482013       13.8462413647
 Ca         6.2329508108        5.2387031995        2.9686880743
  C         4.5087728779        2.5326359937        4.2688925384
  C         7.5805741884        2.7965189961        9.7965493683
  C         6.1951408880        5.1775919461       15.7900245874
  C         4.1505621971        2.4112793501       12.8109643766
  C         7.4091483124        2.5617317319        1.3948377000
  C         5.9278750413        5.1273441062        7.1128531515
  O         5.6468136966        1.9245915562        4.5237579560
  O         8.6636475295        2.0650006293        9.6874279909
  O         7.3913339990        4.6417371546       15.6258646996
  O         4.5239149006        3.8279863421        4.0725894454
  O         7.6773275828        4.1228706347        9.9675958591
  O         6.0754325187        6.4818380482       15.8976412948
  O         7.3673340241        4.0736982916        4.2093616204
  O         6.3972306334        2.2652403319        9.7759654133
  O         5.1521321362        4.4002202201       15.8116648491
  O         7.5056751391        0.4938184732       12.6683746141
  O         6.2201042457        3.1555264108        1.4174965823
  O         4.8578197789        5.8041594129        7.0483982203
  O         4.1838658701        6.2525195019       12.8455905045
  O         7.4701206920        1.2954861979        1.4654164446
  O         5.8510557846        3.7983497047        7.0979516158
  O         5.3084684864        3.0917716278       12.8245210581
  O         8.4940390370        3.2738645367        1.2935501978
  O         7.0922836196        5.7013602903        7.1961435118
     120
 i =      138, E =     -2171.6618691454
 Ca        -0.1708927610       -0.3099197901       -0.0366577055
 Ca         2.8644649402       -0.1416245279        5.5670047563
 Ca         1.4003824086        2.5185343866       11.5949149717
 Ca        -0.3635615105        0.0173690790        8.5415390981
 Ca         2.8632773448       -0.0555069123       13.9658298080
 Ca         1.3314395086        2.5867003554        3.0053047690
  C         0.2358838167        0.1040290865        4.2553294286
  C         2.6536755609        0.1096031994        9.9663409195
  C         1.3889497851        2.2331997189       15.6283251119
  C        -0.1086909646       -0.0469842642       13.1190786447
  C         2.4624682501        0.0190125921        1.4056842958
  C         1.2565614186        2.1649460119        7.0843547319
  O         0.9774915793       -0.8155779868        4.2233299789
  O         3.8222033846       -0.4095369222       10.1334942641
  O         2.3615019534        1.3974011586       15.6778928779
  O        -0.2152058357        1.1889341667        4.2919520458
  O         2.4912445060        1.3794340767        9.8931305385
  O         1.5928835396        3.4909024410       15.4727055408
  O         3.4200304121        1.8522754848        4.2089761485
  O         1.6235163325       -0.7104197584        9.7790619667
  O         0.1381360539        1.8139594259       15.8089808198
  O         2.8839240730       -2.2336060686       12.8245097692
  O         1.3698356254        0.7369139872        1.4252933586
  O         0.0762164077        2.7581809094        7.0163081781
  O        -0.4946486085        3.6150890554       12.7658054705
  O         2.3480690168       -1.2844025006        1.5272733311
  O         1.2617933301        0.8451555327        7.0649340741
  O         0.8575415934        0.4808064008       12.6581079998
  O         3.6177653904        0.5458519199        1.1607545726
  O         2.3064596170        2.8274956609        7.4289252990
 Ca         3.8461336562       -1.8178822282        0.0253136549
 Ca         6.5938226074       -1.5286202939        5.6479876324
 Ca         5.7646684139        0.6514902028       11.2980386306
 Ca         3.2484035633       -2.1631369507        8.8444987129
 Ca         7.2441367647       -1.1763013115       14.0692121870
 Ca         5.5321491150        0.7484569961        2.6524392176
  C         3.5887091988       -2.8825942827        4.2309927316
  C         6.4232476243       -1.6189616353        9.1685134810
  C         5.4329621685        0.7571329870       15.4355589999
  C         4.1728202133       -2.5615061588       12.7584774846
  C         6.8926641894       -1.3261443935        0.5204970004
  C         5.2951459966        0.6703374465        6.9171914063
  O         5.9390750946       -3.5656321077        4.2747035650
  O         9.2309225135       -3.1837440057        9.9099700324
  O         7.7550636752       -0.1566847107       15.8895082443
  O         3.9925206224       -0.3384811258        3.7713479860
  O         6.6331480362       -0.4379382924        9.5617423053
  O         5.1121552374        1.8392160712       14.9043777238
  O         7.7203886226       -0.3852713900        4.1597061520
  O         5.6662589796       -2.4535576387        9.8140427570
  O         4.6586262962       -0.0983280676       15.8918587948
  O         7.1842841210       -4.0970102509       12.0549115690
  O         5.7961354880       -0.9004166273        1.0287689030
  O         4.3464730429        1.4551705989        6.7290026568
  O         3.9184999153        1.4029846529       12.0559117073
  O         6.7695606179       -4.4884177014        1.3368693453
  O         5.0584901643       -1.9577267516        7.2839145542
  O         5.1298050228       -1.5007344479       12.5283586700
  O         8.0095051113       -1.1728607134        1.0963368912
  O         6.5088904615        0.7975352806        6.9496674824
 Ca        -0.2537593125        3.9322791781       -0.3476511710
 Ca         3.2798439310        4.3725145832        5.8248293316
 Ca         2.5538752250        6.8251153650       11.4994279953
 Ca         0.3196313497        4.2444940743        8.5632109050
 Ca         3.4606592120        4.6663610671       14.2618083108
 Ca         1.9630183636        6.5480562304        2.8692820509
  C        -0.2960883069        5.0783245577        4.2563430227
  C         3.3745079535        4.3375480838       10.1632132100
  C         1.7994425590        6.3642044548       16.4104947900
  C        -0.1339818649        4.8981603381       12.8313845692
  C         3.2534879746        4.2356054792        1.6285934746
  C         2.3031750499        6.6215186742        7.9982654304
  O         1.7189855631        3.2265513395        4.8991030924
  O         4.1582208805        3.5297087976       10.7006129107
  O         2.9164325409        5.9380991135       16.0120272926
  O        -0.0214265143        7.2979343379        4.1554635486
  O         3.7495798446        6.8116582142        9.7043817196
  O         1.8494453663        9.5903827608       15.6716625374
  O         3.4948081199        6.8982566760        4.3702981755
  O         2.2484139752        4.0792240106        9.7025839908
  O         0.6907828188        6.1243085364       15.7890714339
  O         3.1376145412        2.6710279553       13.5509536523
  O         0.8879622534        5.3341667554        1.2670947670
  O        -0.4878937844        8.0390135242        7.1408876756
  O         0.0570578562        8.2235787467       13.5494388701
  O         3.4896738994        3.0319263150        1.8426300304
  O         2.1277035156        5.4572270082        7.5067119307
  O         1.2580223244        5.2016226539       13.0530308648
  O         3.9434035546        5.2501345502        1.6124526467
  O         2.9857142043        7.5202639147        7.4204751299
 Ca         4.4727765435        2.5169317596       -0.0570698768
 Ca         7.5967265894        2.6988863647        5.6785317433
 Ca         5.8532570580        5.2392207965       11.7364726811
 Ca         4.4124031477        2.6537206108        8.5816060974
 Ca         7.4684278548        2.4458461645       13.8432181374
 Ca         6.2355781240        5.2390131002        2.9695939932
  C         4.5126202301        2.5329462475        4.2692108336
  C         7.5840095038        2.8007806413        9.7966679216
  C         6.2008503526        5.1795165400       15.7911388431
  C         4.1466076941        2.4094655267       12.8130032348
  C         7.4114353738        2.5645395987        1.3942516523
  C         5.9294308458        5.1275816758        7.1128906983
  O         5.6522357160        1.9274027285        4.5236513545
  O         8.6694304738        2.0715894463        9.6878555404
  O         7.3981615232        4.6447490118       15.6271098926
  O         4.5271556895        3.8290431516        4.0741826857
  O         7.6796458756        4.1300824791        9.9690549762
  O         6.0832891794        6.4840469399       15.8993124955
  O         7.3731951891        4.0709599667        4.2089985001
  O         6.4002693903        2.2695148361        9.7763274406
  O         5.1582164413        4.4013304445       15.8120162206
  O         7.5098310290        0.4955827361       12.6641837768
  O         6.2201698609        3.1553802871        1.4152231873
  O         4.8605467529        5.8048577853        7.0474620211
  O         4.1873526916        6.2548325124       12.8461974308
  O         7.4746536174        1.2986033234        1.4646374400
  O         5.8513947536        3.7983179767        7.0990518080
  O         5.3038136140        3.0893201567       12.8255253284
  O         8.4947762235        3.2792946176        1.2962530980
  O         7.0956636987        5.6989426715        7.1961586464
     120
 i =      139, E =     -2171.6772864937
 Ca        -0.1690140985       -0.3096430246       -0.0360084998
 Ca         2.8650613721       -0.1445084622        5.5632894577
 Ca         1.4024384384        2.5203313420       11.5968072550
 Ca        -0.3628697195        0.0188039074        8.5406496209
 Ca         2.8673131082       -0.0551240136       13.9625959523
 Ca         1.3316832018        2.5872665806        3.0100495979
  C         0.2330238466        0.1035319407        4.2550419486
  C         2.6500798200        0.1114088907        9.9645855646
  C         1.3887232589        2.2285394211       15.6285432309
  C        -0.1094192507       -0.0462470790       13.1352941805
  C         2.4566710996        0.0188824338        1.4067785339
  C         1.2536187299        2.1621507524        7.0810089261
  O         0.9742859465       -0.8172787359        4.2223361696
  O         3.8205330357       -0.4036983394       10.1315623743
  O         2.3587261512        1.3880213376       15.6781270804
  O        -0.2194306169        1.1881060341        4.2913511015
  O         2.4830932142        1.3806299006        9.8898473358
  O         1.5952140282        3.4872516520       15.4715537154
  O         3.4240062551        1.8524565694        4.2084417602
  O         1.6225112417       -0.7122917929        9.7789923797
  O         0.1362929706        1.8137565356       15.8089202282
  O         2.8860153022       -2.2363851562       12.8236147159
  O         1.3654008858        0.7394200952        1.4319287483
  O         0.0695409359        2.7512780973        7.0162620328
  O        -0.4966170636        3.6181158436       12.7667862305
  O         2.3371326026       -1.2846443866        1.5278059594
  O         1.2612356265        0.8423432353        7.0603826066
  O         0.8490523066        0.4761305698       12.6527998538
  O         3.6132021514        0.5420238319        1.1564242723
  O         2.3003749727        2.8266273338        7.4366126821
 Ca         3.8460901330       -1.8133169898        0.0289245751
 Ca         6.5905279659       -1.5226338204        5.6487960010
 Ca         5.7645718104        0.6529875612       11.2971039694
 Ca         3.2455343476       -2.1674833085        8.8508521405
 Ca         7.2428836522       -1.1717162495       14.0694606906
 Ca         5.5330760588        0.7484564608        2.6523150351
  C         3.5667573395       -2.9032190243        4.2300347146
  C         6.4229335976       -1.6184170388        9.1677194837
  C         5.4363943995        0.7616920128       15.4377781662
  C         4.1766635727       -2.5589629502       12.7526392212
  C         6.8935509573       -1.3257628482        0.5201775082
  C         5.2906315252        0.6688077941        6.9168579756
  O         5.9349050185       -3.5610232276        4.2768694221
  O         9.2364963049       -3.1829150885        9.9099684056
  O         7.7559387341       -0.1543812759       15.8897260708
  O         3.9922089962       -0.3405735957        3.7669697056
  O         6.6353983503       -0.4385469635        9.5627225043
  O         5.1125531824        1.8413226181       14.9022557721
  O         7.7214125513       -0.3871778554        4.1557458453
  O         5.6658274068       -2.4528758269        9.8124261389
  O         4.6642453108       -0.0957894032       15.8925277941
  O         7.1828196011       -4.0896584994       12.0461657959
  O         5.7967859778       -0.9009007471        1.0292771529
  O         4.3452295819        1.4565601767        6.7277156105
  O         3.9143590711        1.4022704743       12.0550378985
  O         6.7681229352       -4.4927801718        1.3340553075
  O         5.0534834826       -1.9568745709        7.2850072844
  O         5.1198875600       -1.5013608005       12.5092596464
  O         8.0101518359       -1.1723281082        1.0948638170
  O         6.5060629206        0.7954107967        6.9444904743
 Ca        -0.2578298143        3.9325719101       -0.3535149195
 Ca         3.2771759053        4.3691885658        5.8247023399
 Ca         2.5544338879        6.8190508901       11.4981106452
 Ca         0.3241088790        4.2416897780        8.5606508310
 Ca         3.4622245043        4.6655629109       14.2616712200
 Ca         1.9639843965        6.5446413305        2.8679541501
  C        -0.2966339081        5.0929144629        4.2572662023
  C         3.3800222939        4.3390767574       10.1617084213
  C         1.8000417920        6.3627719790       16.4119997130
  C        -0.1298101356        4.8998999533       12.8361640953
  C         3.2503098407        4.2345625836        1.6300447082
  C         2.3037760226        6.6211308891        7.9984562802
  O         1.7168913340        3.2199457493        4.9069380393
  O         4.1607136231        3.5292126629       10.7018632038
  O         2.9171286996        5.9378533444       16.0118767278
  O        -0.0134393876        7.3067521763        4.1481168919
  O         3.7525050047        6.8122352317        9.7049312814
  O         1.8519571583        9.5949910112       15.6724399722
  O         3.4937723092        6.8950461010        4.3770544930
  O         2.2533294579        4.0837655878        9.7021616742
  O         0.6905985052        6.1232730978       15.7926743099
  O         3.1341255731        2.6667921928       13.5546570817
  O         0.8854537080        5.3319248883        1.2641647118
  O        -0.4925562885        8.0404930068        7.1458299183
  O         0.0611619043        8.2160110877       13.5516956588
  O         3.4886812672        3.0296956007        1.8401779800
  O         2.1266603054        5.4583965276        7.5049984995
  O         1.2547970042        5.1967148341       13.0690152911
  O         3.9397788488        5.2490873084        1.6172902470
  O         2.9861174749        7.5204330679        7.4219058708
 Ca         4.4712914349        2.5180007841       -0.0585157900
 Ca         7.5973470702        2.6961654135        5.6846220878
 Ca         5.8556321630        5.2403928776       11.7383638983
 Ca         4.4123175309        2.6527881085        8.5820833432
 Ca         7.4707244530        2.4468386483       13.8399935938
 Ca         6.2371986372        5.2397932000        2.9696380321
  C         4.5156801613        2.5335187656        4.2690987840
  C         7.5879153682        2.8071704028        9.7973836974
  C         6.2072584582        5.1816364839       15.7923981917
  C         4.1431999641        2.4072689509       12.8144333718
  C         7.4135280151        2.5669292254        1.3937768052
  C         5.9313286408        5.1281252111        7.1132513886
  O         5.6563312581        1.9297722268        4.5247052744
  O         8.6750722731        2.0795854612        9.6852975327
  O         7.4060082256        4.6477601157       15.6285401844
  O         4.5307797577        3.8302920984        4.0750140887
  O         7.6847054703        4.1385813458        9.9705709725
  O         6.0896022986        6.4863901363       15.9002441402
  O         7.3791051171        4.0702057129        4.2094250630
  O         6.4045269352        2.2732962167        9.7764712832
  O         5.1648089207        4.4031208873       15.8122240420
  O         7.5126827211        0.4965554082       12.6605220176
  O         6.2205674195        3.1555862600        1.4128315178
  O         4.8638213130        5.8062250457        7.0462988667
  O         4.1894966583        6.2567757628       12.8468677166
  O         7.4799749051        1.3011616171        1.4649295052
  O         5.8517681189        3.7983643779        7.1002340333
  O         5.2986269695        3.0869665861       12.8267815109
  O         8.4946648193        3.2850031574        1.2982270891
  O         7.0985746232        5.6970937994        7.1962704672
     120
 i =      140, E =     -2171.6926515624
 Ca        -0.1670645973       -0.3089448807       -0.0351041736
 Ca         2.8654518437       -0.1470864963        5.5598159684
 Ca         1.4047985708        2.5226224123       11.5987861480
 Ca        -0.3617460397        0.0200383709        8.5395789672
 Ca         2.8721154929       -0.0547714303       13.9591159350
 Ca         1.3322462339        2.5871946587        3.0147180903
  C         0.2295239703        0.1026403978        4.2547143798
  C         2.6465720397        0.1132512250        9.9627163497
  C         1.3885413400        2.2241044544       15.6286480742
  C        -0.1101506295       -0.0452128730       13.1517457336
  C         2.4512559222        0.0188261329        1.4082297734
  C         1.2507734096        2.1600121015        7.0772225448
  O         0.9710212583       -0.8188068396        4.2212958374
  O         3.8189189009       -0.3977606369       10.1289563222
  O         2.3564323566        1.3790383332       15.6788357544
  O        -0.2236966535        1.1876159903        4.2908247479
  O         2.4749697849        1.3814342572        9.8861863420
  O         1.5969697735        3.4834334103       15.4707267154
  O         3.4278896729        1.8530309281        4.2082965764
  O         1.6216448836       -0.7141890884        9.7791053084
  O         0.1346416728        1.8135378702       15.8085838354
  O         2.8884342112       -2.2390833085       12.8227410558
  O         1.3613286038        0.7419808660        1.4390956694
  O         0.0630430202        2.7438972258        7.0159562002
  O        -0.4982334710        3.6215175588       12.7678864153
  O         2.3265056937       -1.2848796276        1.5282140382
  O         1.2610838837        0.8400949137        7.0559490758
  O         0.8400043620        0.4718729736       12.6473081608
  O         3.6081970564        0.5385566259        1.1519819688
  O         2.2945541361        2.8267103418        7.4440351004
 Ca         3.8462106534       -1.8087606560        0.0329335994
 Ca         6.5880914595       -1.5174871229        5.6491836765
 Ca         5.7635981320        0.6544688213       11.2957615040
 Ca         3.2435444920       -2.1720256909        8.8567152255
 Ca         7.2425902481       -1.1686922703       14.0691743976
 Ca         5.5334344226        0.7473750218        2.6530309966
  C         3.5442596561       -2.9265028765        4.2294001467
  C         6.4235842998       -1.6190475043        9.1677172688
  C         5.4400000826        0.7661962468       15.4404970771
  C         4.1804628809       -2.5561379470       12.7462633312
  C         6.8944741646       -1.3258704176        0.5202998958
  C         5.2864645749        0.6673350237        6.9169465369
  O         5.9302076844       -3.5555012061        4.2789361586
  O         9.2417145204       -3.1815113220        9.9101430270
  O         7.7561821190       -0.1533071890       15.8892331195
  O         3.9899927369       -0.3430900176        3.7621135877
  O         6.6375757744       -0.4396937656        9.5638684298
  O         5.1131422016        1.8434284192       14.9008931138
  O         7.7233644491       -0.3891916058        4.1525700483
  O         5.6657104955       -2.4527742023        9.8110328236
  O         4.6695894948       -0.0938281467       15.8928843855
  O         7.1802326705       -4.0815790281       12.0388787913
  O         5.7978003533       -0.9015915747        1.0298824389
  O         4.3442314908        1.4581876494        6.7261004384
  O         3.9109390496        1.4011234146       12.0559697639
  O         6.7670257776       -4.4963502264        1.3315879656
  O         5.0486204908       -1.9557374134        7.2853112367
  O         5.1098545577       -1.5022698476       12.4895496792
  O         8.0110108541       -1.1724656436        1.0933258121
  O         6.5031209007        0.7932747114        6.9396610787
 Ca        -0.2615386289        3.9335504359       -0.3585982137
 Ca         3.2737029567        4.3657092270        5.8241803825
 Ca         2.5539501616        6.8144500961       11.4972460763
 Ca         0.3289163554        4.2391527090        8.5577449927
 Ca         3.4633470789        4.6641144593       14.2617922905
 Ca         1.9644564584        6.5425356640        2.8671440193
  C        -0.2979537223        5.1082182176        4.2579643510
  C         3.3855742415        4.3408881292       10.1593659463
  C         1.8007775237        6.3619529840       16.4131646904
  C        -0.1251553837        4.9014938921       12.8411487969
  C         3.2472948948        4.2333737617        1.6314100457
  C         2.3037357170        6.6218002335        7.9979544408
  O         1.7138896075        3.2144303183        4.9149106653
  O         4.1633453214        3.5288409178       10.7021588965
  O         2.9177785909        5.9377660615       16.0114725195
  O        -0.0034619517        7.3157225744        4.1414154654
  O         3.7542609737        6.8129400747        9.7065250645
  O         1.8545728411        9.5990357525       15.6732352633
  O         3.4930998300        6.8913615153        4.3830177273
  O         2.2576335049        4.0883312805        9.7021551616
  O         0.6904105131        6.1230770795       15.7964248983
  O         3.1300920108        2.6634699481       13.5575686388
  O         0.8836294404        5.3303428904        1.2611611946
  O        -0.4969624079        8.0420444998        7.1509249147
  O         0.0647349981        8.2091506602       13.5538655244
  O         3.4873645549        3.0276904436        1.8372344500
  O         2.1253641294        5.4603850874        7.5034041752
  O         1.2509371386        5.1914421537       13.0845566683
  O         3.9370430133        5.2480683306        1.6215033262
  O         2.9862118184        7.5211322300        7.4233173848
 Ca         4.4695008532        2.5192503984       -0.0597967143
 Ca         7.5972157204        2.6931380306        5.6908181329
 Ca         5.8577154036        5.2413648686       11.7396100904
 Ca         4.4120950768        2.6514674102        8.5822951710
 Ca         7.4727068654        2.4476758817       13.8372271995
 Ca         6.2378211449        5.2399559980        2.9696177050
  C         4.5185533733        2.5342289091        4.2689981880
  C         7.5914270244        2.8133055616        9.7981266116
  C         6.2130779175        5.1837753084       15.7934354907
  C         4.1403174141        2.4051734764       12.8156426491
  C         7.4155659731        2.5694925175        1.3932772862
  C         5.9328690750        5.1283566366        7.1135670717
  O         5.6602270683        1.9324505230        4.5253135796
  O         8.6799167193        2.0873135268        9.6833899809
  O         7.4129507533        4.6495276323       15.6299457991
  O         4.5342035407        3.8315369914        4.0758524548
  O         7.6892716153        4.1456272285        9.9720454219
  O         6.0959190798        6.4886815275       15.9006224351
  O         7.3859106061        4.0704232170        4.2101017379
  O         6.4082956327        2.2766719420        9.7765922016
  O         5.1705714851        4.4046503764       15.8127616173
  O         7.5153862169        0.4976717937       12.6568274165
  O         6.2208366496        3.1557967472        1.4103322363
  O         4.8669631306        5.8073854687        7.0450897822
  O         4.1917532593        6.2586297293       12.8475578704
  O         7.4851356094        1.3038148254        1.4652783670
  O         5.8521358924        3.7983731897        7.1014651426
  O         5.2941641748        3.0845633671       12.8279147426
  O         8.4945707958        3.2909077729        1.3001643258
  O         7.1016341797        5.6951485983        7.1967744740
     120
 i =      141, E =     -2171.7081187230
 Ca        -0.1653035872       -0.3084100899       -0.0342773943
 Ca         2.8657854253       -0.1496066722        5.5564651912
 Ca         1.4071033855        2.5249327152       11.6007980017
 Ca        -0.3608228247        0.0212399012        8.5385963997
 Ca         2.8768461760       -0.0545181273       13.9555307096
 Ca         1.3327291559        2.5873498234        3.0196803269
  C         0.2260640747        0.1020863691        4.2543072638
  C         2.6430889036        0.1151127008        9.9608113677
  C         1.3881699083        2.2195808566       15.6286254970
  C        -0.1108574816       -0.0442952496       13.1678155238
  C         2.4455416720        0.0188151729        1.4095536974
  C         1.2478749947        2.1577372027        7.0734166364
  O         0.9675268663       -0.8203213872        4.2202841786
  O         3.8172147796       -0.3920305288       10.1265732455
  O         2.3537252621        1.3703748163       15.6797425221
  O        -0.2279254494        1.1871421530        4.2904794076
  O         2.4669465043        1.3822624698        9.8825959989
  O         1.5985738620        3.4797418858       15.4702871155
  O         3.4322035737        1.8539363758        4.2084814145
  O         1.6208303879       -0.7161303636        9.7790301159
  O         0.1329496751        1.8131168701       15.8085163350
  O         2.8903256404       -2.2419892950       12.8219256895
  O         1.3571702052        0.7442223496        1.4461321387
  O         0.0567277947        2.7364618217        7.0156074198
  O        -0.5000786835        3.6246345901       12.7689860787
  O         2.3162278685       -1.2849754244        1.5283802670
  O         1.2609823947        0.8375888460        7.0517448313
  O         0.8297425787        0.4672821278       12.6420786377
  O         3.6027468364        0.5351399660        1.1474305273
  O         2.2889091996        2.8267550050        7.4508183637
 Ca         3.8461792111       -1.8041691362        0.0368897331
 Ca         6.5856778637       -1.5121304307        5.6498327561
 Ca         5.7630103129        0.6559186362       11.2946047052
 Ca         3.2413365267       -2.1764846757        8.8627903558
 Ca         7.2424750639       -1.1654120895       14.0691468875
 Ca         5.5338734715        0.7463548037        2.6537409114
  C         3.5216620852       -2.9505268332        4.2286706505
  C         6.4238693759       -1.6190941710        9.1671718470
  C         5.4436321318        0.7704989873       15.4426459177
  C         4.1836778769       -2.5538651401       12.7397763994
  C         6.8952991812       -1.3256948794        0.5202012060
  C         5.2820761921        0.6659708045        6.9165702840
  O         5.9253741754       -3.5503253995        4.2809494709
  O         9.2472576602       -3.1803713741        9.9102103851
  O         7.7564992338       -0.1520842051       15.8892157991
  O         3.9876345345       -0.3456497800        3.7568828424
  O         6.6396818072       -0.4403772389        9.5651294752
  O         5.1137995911        1.8457049616       14.8993000407
  O         7.7255395614       -0.3913614177        4.1496289915
  O         5.6654233072       -2.4525294140        9.8091778873
  O         4.6748993425       -0.0919029347       15.8933535095
  O         7.1778065230       -4.0738639365       12.0321183433
  O         5.7986577748       -0.9020436799        1.0303035820
  O         4.3429697280        1.4597783384        6.7244546639
  O         3.9071833697        1.3996434391       12.0561295273
  O         6.7660108682       -4.4996511893        1.3292315863
  O         5.0440539697       -1.9548006858        7.2857587159
  O         5.1000225024       -1.5027087031       12.4700163151
  O         8.0117308271       -1.1722491096        1.0918503037
  O         6.5001581585        0.7908219816        6.9350158688
 Ca        -0.2653185990        3.9341940464       -0.3636936378
 Ca         3.2701749067        4.3622883716        5.8237529287
 Ca         2.5538007793        6.8099301830       11.4960634516
 Ca         0.3337680007        4.2364697240        8.5548243572
 Ca         3.4646463237        4.6629453473       14.2617028818
 Ca         1.9652520509        6.5402163227        2.8661259435
  C        -0.2988651600        5.1242442523        4.2588520197
  C         3.3910760841        4.3427376294       10.1576912935
  C         1.8015014071        6.3608754190       16.4143504902
  C        -0.1210314426        4.9030205708       12.8462024009
  C         3.2445312110        4.2324675088        1.6328230960
  C         2.3039470335        6.6217346341        7.9979398047
  O         1.7112617047        3.2086052545        4.9238636831
  O         4.1662398661        3.5283802069       10.7027146852
  O         2.9184802383        5.9373605794       16.0110231352
  O         0.0062318775        7.3261437847        4.1352671378
  O         3.7562277931        6.8137388018        9.7075168822
  O         1.8573440913        9.6035401136       15.6739979811
  O         3.4930230715        6.8875232172        4.3893186649
  O         2.2620347993        4.0928659587        9.7018513154
  O         0.6902110738        6.1226967198       15.8002573557
  O         3.1263729233        2.6605124153       13.5600173719
  O         0.8821415510        5.3284220604        1.2580700018
  O        -0.5009531769        8.0437589236        7.1555357253
  O         0.0673795273        8.2039721573       13.5550568863
  O         3.4861057088        3.0254386212        1.8346224914
  O         2.1239967947        5.4618478878        7.5015891709
  O         1.2473772678        5.1865451730       13.1004071082
  O         3.9348921716        5.2466762920        1.6250899758
  O         2.9864115295        7.5215358555        7.4247994677
 Ca         4.4679163501        2.5204855660       -0.0610579710
 Ca         7.5973577115        2.6902687110        5.6968986636
 Ca         5.8598744415        5.2424430346       11.7409879161
 Ca         4.4118127532        2.6502397401        8.5824348684
 Ca         7.4748178969        2.4485184251       13.8343356731
 Ca         6.2381000863        5.2403685980        2.9692947159
  C         4.5213955462        2.5351425098        4.2688711937
  C         7.5952149391        2.8198778854        9.7988628922
  C         6.2188681297        5.1861392894       15.7944554486
  C         4.1373067013        2.4027722078       12.8164402543
  C         7.4175640519        2.5718744078        1.3928437181
  C         5.9342273252        5.1285752272        7.1138824447
  O         5.6639815308        1.9349495350        4.5260823888
  O         8.6845876848        2.0949744081        9.6814234026
  O         7.4198496264        4.6508001900       15.6311392923
  O         4.5376854225        3.8327999299        4.0764360272
  O         7.6942788572        4.1517844491        9.9732287847
  O         6.1020508459        6.4906966181       15.9011307165
  O         7.3928624811        4.0711679513        4.2110152486
  O         6.4124435813        2.2802356009        9.7766721586
  O         5.1763986417        4.4063431655       15.8132363684
  O         7.5177243683        0.4984143906       12.6532903390
  O         6.2212221365        3.1560161619        1.4078142562
  O         4.8701079906        5.8087357706        7.0438175266
  O         4.1936113696        6.2604843007       12.8482192570
  O         7.4902314947        1.3062528666        1.4658301625
  O         5.8525445597        3.7984536496        7.1027700608
  O         5.2898120715        3.0822810229       12.8290347388
  O         8.4944581232        3.2965698736        1.3019236041
  O         7.1046546525        5.6933215856        7.1972460158
     120
 i =      142, E =     -2171.7234912143
 Ca        -0.1637792475       -0.3076021869       -0.0332683042
 Ca         2.8659435495       -0.1518433663        5.5535907559
 Ca         1.4096367280        2.5277544517       11.6028965751
 Ca        -0.3597899772        0.0220901119        8.5375322190
 Ca         2.8824233383       -0.0543342984       13.9517416170
 Ca         1.3334692356        2.5869719740        3.0245646153
  C         0.2220742366        0.1014382383        4.2538390389
  C         2.6397684762        0.1168809796        9.9587710854
  C         1.3876684155        2.2150864859       15.6285245083
  C        -0.1105658992       -0.0430390296       13.1828209006
  C         2.4402988056        0.0189078972        1.4110821243
  C         1.2450946292        2.1561291074        7.0693238575
  O         0.9637256928       -0.8214168853        4.2190504278
  O         3.8157089837       -0.3865187852       10.1237272959
  O         2.3517545929        1.3623973519       15.6811159091
  O        -0.2320072516        1.1869198059        4.2903658760
  O         2.4590651882        1.3824900932        9.8790969280
  O         1.5993721317        3.4756327709       15.4695583487
  O         3.4373192953        1.8555567615        4.2088752069
  O         1.6201824246       -0.7181779437        9.7788894418
  O         0.1313090421        1.8127265125       15.8082910629
  O         2.8923671365       -2.2448404442       12.8211668488
  O         1.3532994220        0.7465784619        1.4527478336
  O         0.0504460261        2.7290722159        7.0148304336
  O        -0.5016758848        3.6279660525       12.7701857023
  O         2.3066959844       -1.2851831259        1.5285420397
  O         1.2612199639        0.8355644715        7.0474347784
  O         0.8190604098        0.4612949092       12.6372945606
  O         3.5968220390        0.5319920563        1.1428538837
  O         2.2827377393        2.8277414586        7.4572396625
 Ca         3.8462925884       -1.7996467638        0.0411328587
 Ca         6.5840813178       -1.5075479311        5.6505139764
 Ca         5.7619638818        0.6571990134       11.2931301292
 Ca         3.2396943874       -2.1810388242        8.8683057425
 Ca         7.2433468915       -1.1633357329       14.0687637560
 Ca         5.5336040687        0.7441335997        2.6553255877
  C         3.4988385751       -2.9767940427        4.2281131793
  C         6.4243690591       -1.6190369222        9.1665277938
  C         5.4473712666        0.7747206506       15.4450974481
  C         4.1868698128       -2.5516080103       12.7329044711
  C         6.8958877763       -1.3254859581        0.5199424960
  C         5.2775328578        0.6645039636        6.9163566046
  O         5.9204883508       -3.5452688274        4.2824961748
  O         9.2520069045       -3.1792707788        9.9102015831
  O         7.7562602868       -0.1520337209       15.8888146109
  O         3.9842153866       -0.3484652863        3.7509072202
  O         6.6417302290       -0.4411710680        9.5671946442
  O         5.1146343589        1.8481578065       14.8981239341
  O         7.7290540199       -0.3936784326        4.1473163617
  O         5.6656693918       -2.4525316707        9.8070718389
  O         4.6799899193       -0.0904509111       15.8935846592
  O         7.1749822171       -4.0665130967       12.0259541563
  O         5.7995298108       -0.9024473687        1.0308838958
  O         4.3418483758        1.4618281337        6.7221844719
  O         3.9044121350        1.3973938027       12.0573862606
  O         6.7651240518       -4.5020427047        1.3271752879
  O         5.0402331329       -1.9536546481        7.2856582560
  O         5.0893152238       -1.5048036675       12.4517377643
  O         8.0123614775       -1.1724243484        1.0901249249
  O         6.4970472117        0.7875960982        6.9309260156
 Ca        -0.2688218068        3.9352157418       -0.3679105875
 Ca         3.2657424317        4.3586987444        5.8228879651
 Ca         2.5529457309        6.8069289826       11.4952214703
 Ca         0.3388797777        4.2339841311        8.5515189294
 Ca         3.4655817250        4.6615026752       14.2617941473
 Ca         1.9655333557        6.5388906180        2.8652648269
  C        -0.2993914595        5.1399438197        4.2604214597
  C         3.3967042215        4.3448150227       10.1557482888
  C         1.8025822081        6.3597202982       16.4158073887
  C        -0.1167842645        4.9044403837       12.8513221175
  C         3.2418606965        4.2322388834        1.6341078295
  C         2.3039676776        6.6217223418        7.9980889088
  O         1.7067403131        3.2018185597        4.9329414710
  O         4.1694616399        3.5278795982       10.7025839907
  O         2.9194651609        5.9370116936       16.0101408653
  O         0.0172994066        7.3353061335        4.1279346213
  O         3.7572233216        6.8148230962        9.7091405113
  O         1.8597301284        9.6073858107       15.6748134037
  O         3.4925976604        6.8821913950        4.3951823278
  O         2.2659442608        4.0976634475        9.7018258431
  O         0.6903963712        6.1229963234       15.8042728761
  O         3.1223572811        2.6581675306       13.5613378690
  O         0.8812542370        5.3270918499        1.2548168160
  O        -0.5044942630        8.0460400084        7.1602884309
  O         0.0703109997        8.1982922841       13.5584019221
  O         3.4847227024        3.0231251837        1.8318485883
  O         2.1225367513        5.4633801552        7.4993455807
  O         1.2422383397        5.1811468829       13.1156304066
  O         3.9331914403        5.2453869257        1.6295146713
  O         2.9863349473        7.5220835424        7.4263866046
 Ca         4.4661661774        2.5218204761       -0.0621449371
 Ca         7.5968382168        2.6872792086        5.7028848849
 Ca         5.8617455022        5.2434767109       11.7418345428
 Ca         4.4114367765        2.6486855838        8.5822689801
 Ca         7.4767466992        2.4490986510       13.8318554409
 Ca         6.2374095238        5.2402351272        2.9689073990
  C         4.5243514195        2.5363677808        4.2687712214
  C         7.5984510710        2.8259024057        9.7997816997
  C         6.2239320881        5.1884283380       15.7953046212
  C         4.1352331609        2.4003572095       12.8168551978
  C         7.4195291321        2.5743890346        1.3923976140
  C         5.9351189137        5.1285159945        7.1142314329
  O         5.6676891931        1.9377509494        4.5264692661
  O         8.6888632517        2.1019948896        9.6814424392
  O         7.4259898437        4.6507153145       15.6321005732
  O         4.5409282174        3.8341748154        4.0770805765
  O         7.6981793355        4.1561685071        9.9743450548
  O         6.1078993953        6.4922874339       15.9011105894
  O         7.4008260152        4.0732389759        4.2120859959
  O         6.4159394372        2.2835206146        9.7765625338
  O         5.1815138046        4.4077249122       15.8140146424
  O         7.5198970646        0.4991895313       12.6498843773
  O         6.2216666222        3.1563953458        1.4052224868
  O         4.8731048860        5.8098567727        7.0425633052
  O         4.1954477793        6.2622803139       12.8487951876
  O         7.4949988401        1.3087855487        1.4662187731
  O         5.8530524279        3.7984675988        7.1041441233
  O         5.2861153762        3.0802108275       12.8302300794
  O         8.4944762709        3.3020867033        1.3037319769
  O         7.1077144392        5.6911584371        7.1982077304
     120
 i =      143, E =     -2171.7391944085
 Ca        -0.1619756293       -0.3069729258       -0.0323639985
 Ca         2.8661945490       -0.1543037698        5.5504079197
 Ca         1.4120867795        2.5303209909       11.6048753239
 Ca        -0.3587603555        0.0233004746        8.5364407596
 Ca         2.8873309359       -0.0540831833       13.9480578676
 Ca         1.3340665492        2.5871488304        3.0300394663
  C         0.2184162869        0.1009838674        4.2534487070
  C         2.6362653961        0.1185406650        9.9567431132
  C         1.3871194373        2.2106767275       15.6285221096
  C        -0.1104337961       -0.0417889926       13.1974818261
  C         2.4345371873        0.0187996047        1.4124777232
  C         1.2421918196        2.1539743075        7.0653653018
  O         0.9598213576       -0.8226001936        4.2178424563
  O         3.8138317318       -0.3810957428       10.1213872751
  O         2.3492302218        1.3544623025       15.6827925187
  O        -0.2360066902        1.1862452077        4.2902110516
  O         2.4511807955        1.3827738440        9.8754666392
  O         1.6009279080        3.4713957347       15.4690990136
  O         3.4438524882        1.8575057546        4.2095870453
  O         1.6193287849       -0.7201412634        9.7789064959
  O         0.1295289342        1.8121965104       15.8082021283
  O         2.8942367166       -2.2480634391       12.8203832972
  O         1.3493874909        0.7487901700        1.4592204532
  O         0.0441445885        2.7220752909        7.0141470022
  O        -0.5034898096        3.6313630548       12.7714163964
  O         2.2970483068       -1.2855867526        1.5282204106
  O         1.2610913472        0.8329632339        7.0427628724
  O         0.8092366712        0.4554845737       12.6327449855
  O         3.5906302856        0.5282571443        1.1383870893
  O         2.2752445141        2.8283386357        7.4644087623
 Ca         3.8462800543       -1.7950181489        0.0453332771
 Ca         6.5819766229       -1.5023414739        5.6513782406
 Ca         5.7612567124        0.6587073691       11.2917966570
 Ca         3.2378684291       -2.1855326244        8.8743961690
 Ca         7.2433982291       -1.1604629592       14.0686695778
 Ca         5.5340312388        0.7428759506        2.6562615633
  C         3.4767152394       -3.0032070950        4.2273118636
  C         6.4248483071       -1.6192509667        9.1662813412
  C         5.4510964653        0.7788440024       15.4471240933
  C         4.1894365271       -2.5492758285       12.7260028949
  C         6.8965507168       -1.3253906794        0.5197099411
  C         5.2732129367        0.6629174798        6.9160899875
  O         5.9159512047       -3.5403479981        4.2845531608
  O         9.2575680450       -3.1782639717        9.9101110792
  O         7.7564375810       -0.1509798791       15.8888651251
  O         3.9819154251       -0.3514215824        3.7450688912
  O         6.6437375865       -0.4421988053        9.5687210918
  O         5.1153695183        1.8505608898       14.8969075581
  O         7.7316112467       -0.3963021240        4.1445105557
  O         5.6652110198       -2.4524171666        9.8050493317
  O         4.6853726966       -0.0890704343       15.8937965732
  O         7.1721393690       -4.0595536779       12.0200725172
  O         5.8004517259       -0.9029150552        1.0314900714
  O         4.3402555317        1.4636223157        6.7206779200
  O         3.9009096283        1.3952210290       12.0573501589
  O         6.7640677230       -4.5045641725        1.3249819624
  O         5.0359170622       -1.9529933946        7.2859812868
  O         5.0796213290       -1.5059145832       12.4346342932
  O         8.0131913279       -1.1723626196        1.0888770887
  O         6.4939078693        0.7840481895        6.9267817472
 Ca        -0.2725459413        3.9360978042       -0.3729297209
 Ca         3.2620593170        4.3553540406        5.8226303460
 Ca         2.5524289126        6.8028764892       11.4940226623
 Ca         0.3439121622        4.2312842668        8.5483337333
 Ca         3.4668572218        4.6603324668       14.2616771903
 Ca         1.9664035962        6.5369365691        2.8643364854
  C        -0.3026560570        5.1566581582        4.2608599534
  C         3.4022743587        4.3470756284       10.1541383872
  C         1.8035832431        6.3587283466       16.4169620841
  C        -0.1126626464        4.9055599010       12.8565626809
  C         3.2391994503        4.2313910882        1.6352065933
  C         2.3039597374        6.6223649732        7.9978653986
  O         1.7024101626        3.1942422698        4.9416060737
  O         4.1727240576        3.5274144819       10.7028056020
  O         2.9200756414        5.9364395222       16.0095440787
  O         0.0275655637        7.3437790626        4.1204323244
  O         3.7594266030        6.8158899838        9.7102356279
  O         1.8625971123        9.6119836071       15.6752927673
  O         3.4916521781        6.8778192189        4.4013318052
  O         2.2701536605        4.1025149225        9.7017667298
  O         0.6902647319        6.1226387707       15.8078067764
  O         3.1184393133        2.6554392151       13.5633434914
  O         0.8803185267        5.3249572955        1.2519410229
  O        -0.5082697253        8.0474275738        7.1644359008
  O         0.0732327604        8.1927765548       13.5600828780
  O         3.4836370071        3.0207622585        1.8293804522
  O         2.1210295412        5.4648637651        7.4974403144
  O         1.2373948517        5.1754500379       13.1306607896
  O         3.9320434229        5.2438209718        1.6337465133
  O         2.9866208748        7.5224918264        7.4275331121
 Ca         4.4645421156        2.5231594073       -0.0633218638
 Ca         7.5967262083        2.6843735529        5.7091081691
 Ca         5.8638398007        5.2445581944       11.7430712399
 Ca         4.4110471733        2.6473417779        8.5822703132
 Ca         7.4788272683        2.4498919356       13.8290213032
 Ca         6.2371302249        5.2405680156        2.9684112457
  C         4.5276812768        2.5376215692        4.2688012470
  C         7.6023863757        2.8321760982        9.8003432687
  C         6.2295226989        5.1908438257       15.7961877275
  C         4.1326705719        2.3980726691       12.8173527377
  C         7.4214834788        2.5766924289        1.3919882162
  C         5.9362273948        5.1285618005        7.1144502905
  O         5.6717455424        1.9402323584        4.5267399215
  O         8.6937609777        2.1094320245        9.6817567769
  O         7.4327324536        4.6508131705       15.6330083128
  O         4.5441232365        3.8357802248        4.0775885515
  O         7.7026916871        4.1601414247        9.9750277472
  O         6.1139520240        6.4937709373       15.9016292085
  O         7.4085041106        4.0748841888        4.2132232554
  O         6.4201817968        2.2872220221        9.7766683120
  O         5.1868319194        4.4094489693       15.8144834094
  O         7.5221661181        0.4997393172       12.6461428180
  O         6.2220289573        3.1565117500        1.4027050448
  O         4.8759071854        5.8111132930        7.0412603335
  O         4.1972611360        6.2642502422       12.8493444384
  O         7.4996594868        1.3111181700        1.4665983457
  O         5.8534229275        3.7985211659        7.1055556594
  O         5.2822537531        3.0778511211       12.8311237882
  O         8.4945326635        3.3074406946        1.3056168420
  O         7.1107319177        5.6890754554        7.1986421073
     120
 i =      144, E =     -2171.7546431791
 Ca        -0.1609641829       -0.3064359739       -0.0315672929
 Ca         2.8658248535       -0.1559698542        5.5486790350
 Ca         1.4145374706        2.5347253436       11.6063905955
 Ca        -0.3577212432        0.0245687532        8.5359143161
 Ca         2.8930679487       -0.0544569572       13.9449254671
 Ca         1.3345788366        2.5874760917        3.0345918921
  C         0.2154611594        0.1002744540        4.2529246515
  C         2.6338786521        0.1188196440        9.9546690265
  C         1.3869436608        2.2082880248       15.6288612875
  C        -0.1112974328       -0.0403479031       13.2051830564
  C         2.4285514073        0.0179988415        1.4134672675
  C         1.2391319314        2.1521289923        7.0614190235
  O         0.9568663136       -0.8218603272        4.2170749019
  O         3.8128011200       -0.3761282342       10.1187727855
  O         2.3478255761        1.3497638578       15.6823580010
  O        -0.2375117144        1.1852407806        4.2903945492
  O         2.4451233539        1.3811655690        9.8728686104
  O         1.6030820439        3.4663714775       15.4689902499
  O         3.4559615414        1.8617470715        4.2032605491
  O         1.6183500031       -0.7220748801        9.7787953332
  O         0.1279430048        1.8106074219       15.8081372224
  O         2.8923194696       -2.2515697190       12.8199655865
  O         1.3469650636        0.7494150083        1.4619156500
  O         0.0369542244        2.7179292966        7.0141423444
  O        -0.5065281526        3.6322850968       12.7722764566
  O         2.2886319485       -1.2862076748        1.5278916426
  O         1.2611571039        0.8300364572        7.0372243071
  O         0.8037409965        0.4497119932       12.6305394326
  O         3.5882117966        0.5242000152        1.1345250344
  O         2.2683898648        2.8232111962        7.4812765804
 Ca         3.8461370603       -1.7910022796        0.0485841218
 Ca         6.5815657783       -1.4982641271        5.6525585701
 Ca         5.7608266056        0.6600122045       11.2909903905
 Ca         3.2368245637       -2.1886073810        8.8795557472
 Ca         7.2430560034       -1.1594543699       14.0683320518
 Ca         5.5344319364        0.7417061514        2.6569975391
  C         3.4612180283       -3.0323990627        4.2275399011
  C         6.4237583773       -1.6182739543        9.1671581241
  C         5.4530299995        0.7808652785       15.4447033982
  C         4.1903820045       -2.5490224595       12.7189215307
  C         6.8970558391       -1.3246822456        0.5191079719
  C         5.2701022621        0.6620973618        6.9153365711
  O         5.9138410191       -3.5378965411        4.2855691991
  O         9.2632902321       -3.1778331716        9.9083445565
  O         7.7562847043       -0.1494987285       15.8899217956
  O         3.9789858767       -0.3556409640        3.7394107032
  O         6.6444249320       -0.4428292500        9.5697336317
  O         5.1165507935        1.8533179492       14.8986185564
  O         7.7344308639       -0.3998825822        4.1437707142
  O         5.6653058169       -2.4512837446        9.8012989066
  O         4.6899100440       -0.0891799855       15.8944872153
  O         7.1746060476       -4.0610059450       12.0103999973
  O         5.8009394264       -0.9025654395        1.0319632613
  O         4.3385236293        1.4645909698        6.7199049727
  O         3.8988368481        1.3930500558       12.0580120734
  O         6.7635378487       -4.5042478532        1.3243431832
  O         5.0338322286       -1.9530867865        7.2858768471
  O         5.0717265308       -1.5135385564       12.4154823703
  O         8.0140715741       -1.1717315689        1.0886028708
  O         6.4895268474        0.7800230007        6.9269157212
 Ca        -0.2753372881        3.9366771599       -0.3771217102
 Ca         3.2586585634        4.3530925925        5.8230931181
 Ca         2.5512846334        6.8000282060       11.4937335258
 Ca         0.3488882270        4.2281223553        8.5456544270
 Ca         3.4675737502        4.6594943444       14.2605953985
 Ca         1.9682790567        6.5356444658        2.8637354100
  C        -0.3109072684        5.1714755894        4.2595307606
  C         3.4029842342        4.3493595992       10.1595190545
  C         1.8033477167        6.3572816136       16.4168222879
  C        -0.1103690392        4.9069971844       12.8626922247
  C         3.2377035721        4.2298430230        1.6352508690
  C         2.3046594696        6.6216061403        7.9970344051
  O         1.6952710913        3.1839266478        4.9418629477
  O         4.1782251588        3.5264930152       10.7000936364
  O         2.9209654714        5.9352521294       16.0090134497
  O         0.0274208023        7.3361523549        4.1103943931
  O         3.7610067013        6.8156735601        9.7098209832
  O         1.8660081287        9.6164685924       15.6755663897
  O         3.4890946572        6.8771257909        4.4052544716
  O         2.2727341679        4.1070284706        9.6992231590
  O         0.6904994431        6.1219661924       15.8099214667
  O         3.1162612649        2.6536012221       13.5623385677
  O         0.8803538090        5.3228673003        1.2509020754
  O        -0.5103120611        8.0456168513        7.1658987677
  O         0.0788808193        8.1778867531       13.5677925335
  O         3.4828640359        3.0198559338        1.8288924825
  O         2.1201092120        5.4661119471        7.4962634037
  O         1.2304563090        5.1733543906       13.1382871180
  O         3.9353311707        5.2366449588        1.6426342046
  O         2.9875816389        7.5225753996        7.4276923465
 Ca         4.4636356137        2.5242765515       -0.0647699821
 Ca         7.5964978209        2.6820221492        5.7147006229
 Ca         5.8654468766        5.2453255003       11.7439670528
 Ca         4.4103673303        2.6464769147        8.5832065590
 Ca         7.4804889864        2.4507989078       13.8267647340
 Ca         6.2341244189        5.2410311037        2.9663677993
  C         4.5332905486        2.5410736809        4.2692937864
  C         7.6057994695        2.8348480186        9.8005911647
  C         6.2346696569        5.1904457024       15.7964217044
  C         4.1293788010        2.3967748298       12.8180651984
  C         7.4228045370        2.5780261290        1.3917296103
  C         5.9376648910        5.1285423356        7.1146496058
  O         5.6762461420        1.9411275099        4.5262414078
  O         8.7032976287        2.1204798842        9.6850599311
  O         7.4403716537        4.6512611684       15.6350501545
  O         4.5446277922        3.8387723223        4.0772990669
  O         7.7042446722        4.1627286093        9.9760322207
  O         6.1192905714        6.4931783365       15.9023156800
  O         7.4201728241        4.0852674017        4.2153673432
  O         6.4243728032        2.2899930158        9.7762824613
  O         5.1903836343        4.4116749661       15.8145986038
  O         7.5250049979        0.4986961889       12.6416024728
  O         6.2228325376        3.1564542523        1.4012543720
  O         4.8762273993        5.8122682406        7.0396887194
  O         4.1976860133        6.2669996674       12.8490060360
  O         7.5023540330        1.3121110403        1.4668902591
  O         5.8536173359        3.7981915337        7.1068547856
  O         5.2805537246        3.0771809339       12.8310325416
  O         8.4938938834        3.3107355756        1.3078005232
  O         7.1121682085        5.6864514946        7.1993818952
     120
 i =      145, E =     -2171.7746574781
 Ca        -0.1591628440       -0.3057456874       -0.0304601114
 Ca         2.8657479342       -0.1586851426        5.5455189217
 Ca         1.4177542024        2.5392990178       11.6087098767
 Ca        -0.3564725605        0.0261720239        8.5348134926
 Ca         2.8999826805       -0.0545477973       13.9403909471
 Ca         1.3352959959        2.5879138126        3.0414496101
  C         0.2111873537        0.0996420789        4.2523107682
  C         2.6299966140        0.1201765934        9.9519857046
  C         1.3863398491        2.2037607740       15.6290032580
  C        -0.1112804079       -0.0383358358       13.2193042251
  C         2.4207694976        0.0174241801        1.4150431700
  C         1.2351234717        2.1494776459        7.0562563049
  O         0.9521038272       -0.8221072965        4.2157663729
  O         3.8108240485       -0.3694590481       10.1156195799
  O         2.3452110157        1.3414599864       15.6836634129
  O        -0.2410868315        1.1840500126        4.2905232822
  O         2.4360265221        1.3802546778        9.8688622185
  O         1.6054600732        3.4602563156       15.4687605340
  O         3.4686194752        1.8659451731        4.1999180497
  O         1.6171412717       -0.7246221709        9.7786847604
  O         0.1256651239        1.8091964441       15.8081575177
  O         2.8921254886       -2.2560430881       12.8192199352
  O         1.3428360418        0.7512149483        1.4677471920
  O         0.0281626308        2.7105998009        7.0136011772
  O        -0.5097448853        3.6350785915       12.7736423585
  O         2.2770336237       -1.2868101051        1.5272627597
  O         1.2610868562        0.8262839849        7.0305567421
  O         0.7932295431        0.4419659894       12.6264754619
  O         3.5822863375        0.5190864757        1.1291402898
  O         2.2587652893        2.8203275520        7.4966871488
 Ca         3.8459756037       -1.7853108245        0.0534758444
 Ca         6.5798790734       -1.4920312896        5.6540403038
 Ca         5.7601310974        0.6618819516       11.2896456136
 Ca         3.2348034883       -2.1935671579        8.8869858938
 Ca         7.2429151419       -1.1567268157       14.0681458079
 Ca         5.5350320830        0.7401966817        2.6580903994
  C         3.4369094365       -3.0689483037        4.2270544400
  C         6.4232093596       -1.6175689406        9.1675568441
  C         5.4568450807        0.7849650435       15.4444473386
  C         4.1926320173       -2.5474745165       12.7098219110
  C         6.8977231546       -1.3240013640        0.5183949047
  C         5.2652096378        0.6604847986        6.9145898745
  O         5.9095363551       -3.5334124422        4.2876137075
  O         9.2707955574       -3.1769962928        9.9071243744
  O         7.7564187892       -0.1477523494       15.8908318421
  O         3.9757418620       -0.3601923487        3.7316373464
  O         6.6461157376       -0.4438923892        9.5713330238
  O         5.1177921369        1.8567605955       14.8987233810
  O         7.7380371658       -0.4039952799        4.1413796356
  O         5.6650792978       -2.4502027626        9.7973828735
  O         4.6963489264       -0.0884355198       15.8950998482
  O         7.1741263209       -4.0576346357       12.0008587123
  O         5.8018282168       -0.9025795582        1.0326325416
  O         4.3361216352        1.4665358538        6.7184057586
  O         3.8951620531        1.3899844960       12.0579811220
  O         6.7623640911       -4.5055003732        1.3224404775
  O         5.0297176521       -1.9528553822        7.2861494288
  O         5.0603172640       -1.5192978693       12.3924488932
  O         8.0150660164       -1.1711108555        1.0875672753
  O         6.4845791369        0.7747188424        6.9242715023
 Ca        -0.2796764055        3.9374918783       -0.3831876079
 Ca         3.2541082502        4.3494250624        5.8232731263
 Ca         2.5503554921        6.7954956571       11.4926421215
 Ca         0.3554432818        4.2242471941        8.5417815012
 Ca         3.4689696273        4.6582376382       14.2597842013
 Ca         1.9701554612        6.5334164827        2.8626240303
  C        -0.3191121868        5.1924415835        4.2589194884
  C         3.4071685391        4.3523458006       10.1618355676
  C         1.8039577742        6.3555021704       16.4175620475
  C        -0.1062438008        4.9087352340       12.8701135824
  C         3.2350384435        4.2285258177        1.6359684974
  C         2.3051997402        6.6214376261        7.9964276178
  O         1.6879477064        3.1720414177        4.9477049502
  O         4.1841162047        3.5254063315       10.6987522458
  O         2.9218325950        5.9339158780       16.0082604509
  O         0.0340144843        7.3370574844        4.0989996965
  O         3.7636298121        6.8162640285        9.7100701253
  O         1.8701435893        9.6225843301       15.6759660076
  O         3.4869724810        6.8737061586        4.4120140969
  O         2.2771874839        4.1131838939        9.6974822618
  O         0.6906926829        6.1211525955       15.8136336923
  O         3.1123225009        2.6508191039       13.5629352950
  O         0.8798215570        5.3198639394        1.2483056157
  O        -0.5140102613        8.0453989539        7.1694175132
  O         0.0840048001        8.1654482636       13.5741593392
  O         3.4818238544        3.0175544964        1.8271393004
  O         2.1185420378        5.4678379003        7.4943064134
  O         1.2224805935        5.1679026404       13.1531276760
  O         3.9370886364        5.2306599233        1.6508820547
  O         2.9884282207        7.5226334409        7.4285809027
 Ca         4.4620412248        2.5258990389       -0.0664588902
 Ca         7.5963843023        2.6786191278        5.7224125247
 Ca         5.8679294655        5.2466087410       11.7454302258
 Ca         4.4096703011        2.6450511744        8.5837046895
 Ca         7.4830168973        2.4518974269       13.8233774617
 Ca         6.2320326957        5.2416228925        2.9647254485
  C         4.5391060191        2.5441678760        4.2697149325
  C         7.6107287053        2.8409902411        9.8010708554
  C         6.2415529535        5.1921043332       15.7971364032
  C         4.1256004345        2.3942251122       12.8186171160
  C         7.4249738608        2.5804009107        1.3913030367
  C         5.9390365690        5.1284086198        7.1148576884
  O         5.6817937692        1.9433016648        4.5260581095
  O         8.7126402577        2.1323991872        9.6878284585
  O         7.4497180915        4.6513164637       15.6368834776
  O         4.5470262145        3.8417111464        4.0773751852
  O         7.7085594600        4.1655910298        9.9766227890
  O         6.1267521619        6.4936462219       15.9032016365
  O         7.4331310904        4.0931804467        4.2174060024
  O         6.4300234744        2.2944584689        9.7761067386
  O         5.1961833987        4.4143122521       15.8149865049
  O         7.5282675579        0.4983583215       12.6363230445
  O         6.2236159914        3.1564724004        1.3986146298
  O         4.8783306391        5.8139133561        7.0378550436
  O         4.1991424099        6.2701014987       12.8491556493
  O         7.5071367527        1.3142614783        1.4672830156
  O         5.8540250388        3.7980869265        7.1086662844
  O         5.2769953503        3.0753061849       12.8315102982
  O         8.4936163475        3.3163361110        1.3104394751
  O         7.1152944131        5.6834440364        7.2001264735
     120
 i =      146, E =     -2171.7907583988
 Ca        -0.1579564082       -0.3052494085       -0.0296184045
 Ca         2.8657090438       -0.1608342852        5.5432271452
 Ca         1.4202956097        2.5425667651       11.6107731848
 Ca        -0.3557727555        0.0270673169        8.5338536603
 Ca         2.9055928047       -0.0545631874       13.9363276232
 Ca         1.3358365356        2.5880605595        3.0470251755
  C         0.2073112675        0.0994484689        4.2517659685
  C         2.6267195937        0.1215833413        9.9498035665
  C         1.3853713689        2.1993673688       15.6288003353
  C        -0.1105247029       -0.0366704528       13.2312822150
  C         2.4150197576        0.0172200600        1.4163643052
  C         1.2317445977        2.1474652409        7.0522412597
  O         0.9479573892       -0.8226623917        4.2146547635
  O         3.8091383158       -0.3647630297       10.1131163185
  O         2.3427585571        1.3342679737       15.6860070322
  O        -0.2444107073        1.1832484181        4.2909134134
  O         2.4284482666        1.3800485694        9.8659591058
  O         1.6064965355        3.4554056562       15.4685612957
  O         3.4764049556        1.8684911281        4.1993316953
  O         1.6163598544       -0.7268235253        9.7783178896
  O         0.1238582370        1.8082024596       15.8084782206
  O         2.8928078933       -2.2598989750       12.8186278640
  O         1.3393907725        0.7528125075        1.4725172225
  O         0.0218128721        2.7040622683        7.0125620026
  O        -0.5120978456        3.6381462424       12.7750044765
  O         2.2683063039       -1.2869576243        1.5265334670
  O         1.2612968302        0.8235123934        7.0253830587
  O         0.7832360779        0.4353689995       12.6233258443
  O         3.5765612547        0.5153081138        1.1249095813
  O         2.2505463039        2.8201992750        7.5048844493
 Ca         3.8457416174       -1.7806040493        0.0576283723
 Ca         6.5785320222       -1.4870623681        5.6554546217
 Ca         5.7595597138        0.6633715109       11.2884661904
 Ca         3.2329109539       -2.1976750023        8.8928245254
 Ca         7.2439180566       -1.1543684520       14.0680275125
 Ca         5.5352210265        0.7385134581        2.6593058422
  C         3.4161309557       -3.0987947653        4.2263942526
  C         6.4230885584       -1.6170203357        9.1670394106
  C         5.4604244082        0.7886212683       15.4451688489
  C         4.1938772424       -2.5458511651       12.7022621866
  C         6.8978271586       -1.3229777190        0.5172606664
  C         5.2607220838        0.6589569869        6.9142037624
  O         5.9052462437       -3.5300860911        4.2891368769
  O         9.2763567662       -3.1762313003        9.9067363188
  O         7.7565227963       -0.1470518080       15.8916086936
  O         3.9729655783       -0.3632721141        3.7247451655
  O         6.6473581179       -0.4445802846        9.5734730298
  O         5.1185808706        1.8598949354       14.8978889274
  O         7.7419116411       -0.4070718135        4.1394131887
  O         5.6645040964       -2.4495251676        9.7943415444
  O         4.7016374413       -0.0875618256       15.8953969085
  O         7.1721523729       -4.0534764872       11.9955370138
  O         5.8024898518       -0.9023743336        1.0330978126
  O         4.3339657484        1.4686660898        6.7166033162
  O         3.8923921342        1.3864999019       12.0574335915
  O         6.7613726837       -4.5064352511        1.3207137475
  O         5.0262493292       -1.9530269642        7.2861092013
  O         5.0509781374       -1.5230634270       12.3773966305
  O         8.0154908001       -1.1705174876        1.0862370823
  O         6.4811278371        0.7700489199        6.9210775624
 Ca        -0.2833056948        3.9378082660       -0.3876464342
 Ca         3.2501723601        4.3463149839        5.8232380049
 Ca         2.5500008007        6.7928411793       11.4915896627
 Ca         0.3608292000        4.2213084465        8.5384915846
 Ca         3.4702305921        4.6572216490       14.2592932461
 Ca         1.9714000905        6.5317255832        2.8615495498
  C        -0.3244543508        5.2101972319        4.2583601273
  C         3.4111504536        4.3543684060       10.1610562380
  C         1.8053589858        6.3535731344       16.4186382796
  C        -0.1027863983        4.9092741100       12.8754845032
  C         3.2326339920        4.2280077063        1.6367680464
  C         2.3055447751        6.6219567662        7.9968446769
  O         1.6830019444        3.1629576733        4.9546098004
  O         4.1886560413        3.5242331083       10.6985951229
  O         2.9227108633        5.9326728329       16.0074706124
  O         0.0417458248        7.3426393154        4.0909391781
  O         3.7659550666        6.8173439356        9.7106115616
  O         1.8728909057        9.6270499738       15.6762971629
  O         3.4856215945        6.8688893082        4.4180224216
  O         2.2813095096        4.1180793276        9.6969220870
  O         0.6912271814        6.1206784601       15.8169027519
  O         3.1090735636        2.6495113678       13.5631922441
  O         0.8797496492        5.3176506997        1.2458643333
  O        -0.5172182310        8.0465178353        7.1723412961
  O         0.0870474421        8.1598184869       13.5801414924
  O         3.4812577964        3.0149193660        1.8258179688
  O         2.1172912775        5.4689697693        7.4925440949
  O         1.2145732495        5.1604223662       13.1676493470
  O         3.9374578635        5.2279296768        1.6558868344
  O         2.9892804559        7.5221831513        7.4294771992
 Ca         4.4607310082        2.5272771533       -0.0675857596
 Ca         7.5962480549        2.6759610524        5.7284077565
 Ca         5.8698187599        5.2478773035       11.7464950120
 Ca         4.4091351142        2.6437246242        8.5835850436
 Ca         7.4851631688        2.4524277270       13.8206213115
 Ca         6.2303578685        5.2419490501        2.9636244586
  C         4.5437665591        2.5467429807        4.2699768030
  C         7.6148675001        2.8471792537        9.8017161658
  C         6.2465709792        5.1946716889       15.7977272657
  C         4.1238012378        2.3915748451       12.8181063188
  C         7.4268135776        2.5823894466        1.3909840374
  C         5.9390722373        5.1280566097        7.1151073621
  O         5.6861704021        1.9456072513        4.5260868095
  O         8.7175888018        2.1400774165        9.6902816488
  O         7.4559582745        4.6508765037       15.6378113640
  O         4.5496279021        3.8437133563        4.0775553706
  O         7.7129126238        4.1650850325        9.9761146424
  O         6.1324266089        6.4939819136       15.9036303566
  O         7.4431153343        4.0988834043        4.2187769437
  O         6.4348299546        2.2984020444        9.7757658510
  O         5.2010416066        4.4162946354       15.8155685463
  O         7.5304230507        0.4984689719       12.6328344643
  O         6.2242215908        3.1566603865        1.3962676442
  O         4.8808169473        5.8151573736        7.0365007118
  O         4.2002893934        6.2723502269       12.8494218725
  O         7.5111979535        1.3162612600        1.4675099318
  O         5.8545052135        3.7981759041        7.1101805051
  O         5.2739925624        3.0738457620       12.8321526696
  O         8.4938636575        3.3213054098        1.3122770089
  O         7.1185199217        5.6812488894        7.2008382274
     120
 i =      147, E =     -2171.8062300592
 Ca        -0.1565514585       -0.3046561221       -0.0289760199
 Ca         2.8655105218       -0.1629520834        5.5408534248
 Ca         1.4227192033        2.5461247926       11.6126168394
 Ca        -0.3545895321        0.0284776837        8.5332911265
 Ca         2.9110869145       -0.0547583873       13.9326629892
 Ca         1.3362042023        2.5884527268        3.0517081465
  C         0.2038299884        0.0984759233        4.2512374605
  C         2.6236905188        0.1221345592        9.9475789194
  C         1.3848123849        2.1959614512       15.6291182396
  C        -0.1115497341       -0.0359091771       13.2426592267
  C         2.4090782148        0.0164717407        1.4173291159
  C         1.2284460995        2.1450643636        7.0482132188
  O         0.9449459328       -0.8229577740        4.2141180321
  O         3.8077462606       -0.3601235344       10.1105321276
  O         2.3397109885        1.3271694926       15.6863603642
  O        -0.2470256987        1.1824625701        4.2911689880
  O         2.4212487405        1.3799606817        9.8630155091
  O         1.6084221276        3.4508451131       15.4691025377
  O         3.4841201587        1.8709810166        4.1959263550
  O         1.6153353730       -0.7290044393        9.7781072384
  O         0.1222289705        1.8066342065       15.8085756832
  O         2.8927284673       -2.2639633564       12.8178576023
  O         1.3366478122        0.7538269982        1.4766377234
  O         0.0150968286        2.6984611256        7.0122055618
  O        -0.5148848293        3.6405544101       12.7762819727
  O         2.2588436724       -1.2874931616        1.5259511319
  O         1.2617032001        0.8206156817        7.0195517807
  O         0.7764325253        0.4297594989       12.6194270373
  O         3.5730821588        0.5110657974        1.1205388684
  O         2.2431603821        2.8178989705        7.5166166235
 Ca         3.8455368182       -1.7760876108        0.0613797789
 Ca         6.5775289184       -1.4824029418        5.6565055161
 Ca         5.7592242742        0.6649753253       11.2875044041
 Ca         3.2316121415       -2.2013854305        8.8989572009
 Ca         7.2439708307       -1.1526521325       14.0676919147
 Ca         5.5359102175        0.7374619494        2.6597626850
  C         3.3974499995       -3.1303958157        4.2261085096
  C         6.4230516882       -1.6169273142        9.1672594102
  C         5.4631001428        0.7913377379       15.4439833767
  C         4.1939350404       -2.5444057035       12.6943680070
  C         6.8984236144       -1.3225892736        0.5167101594
  C         5.2568910342        0.6578048894        6.9137254546
  O         5.9014799824       -3.5262363044        4.2908030486
  O         9.2822852621       -3.1751777804        9.9057748579
  O         7.7564690455       -0.1456143468       15.8924872097
  O         3.9695966301       -0.3675248145        3.7191770574
  O         6.6482158042       -0.4452430362        9.5750903776
  O         5.1195827369        1.8629352797       14.8990259325
  O         7.7447608154       -0.4109843724        4.1382309833
  O         5.6634614357       -2.4491118389        9.7910071751
  O         4.7074177514       -0.0866726998       15.8957583964
  O         7.1725668514       -4.0518421251       11.9879058347
  O         5.8031869662       -0.9022284822        1.0335546545
  O         4.3321889004        1.4696053814        6.7160625556
  O         3.8892530818        1.3842623725       12.0576310366
  O         6.7612163726       -4.5072835466        1.3197015413
  O         5.0231383505       -1.9533543522        7.2859909155
  O         5.0428877234       -1.5269427269       12.3600270775
  O         8.0166166597       -1.1700237968        1.0858630685
  O         6.4772535808        0.7664638130        6.9193897278
 Ca        -0.2865805534        3.9384527221       -0.3926508220
 Ca         3.2468028561        4.3439254301        5.8237897764
 Ca         2.5491388025        6.7897460228       11.4909820204
 Ca         0.3661910693        4.2180532634        8.5355279174
 Ca         3.4713611036        4.6563355922       14.2583106446
 Ca         1.9734096246        6.5300342800        2.8609128660
  C        -0.3311606490        5.2272237535        4.2574111324
  C         3.4148099080        4.3556864634       10.1632527682
  C         1.8057704000        6.3525041671       16.4185497635
  C        -0.1000215957        4.9092330890       12.8817211571
  C         3.2306384794        4.2255752136        1.6370948632
  C         2.3058161154        6.6225680392        7.9963473162
  O         1.6771443022        3.1536227507        4.9598314566
  O         4.1933946192        3.5236490749       10.6963776212
  O         2.9235145640        5.9315826460       16.0069279237
  O         0.0459726458        7.3427970103        4.0822694854
  O         3.7686423527        6.8177927342        9.7105889991
  O         1.8763219509        9.6314235505       15.6766643651
  O         3.4834002118        6.8670987459        4.4229004216
  O         2.2854505709        4.1229292569        9.6954272303
  O         0.6910677665        6.1199099639       15.8192122508
  O         3.1066040699        2.6479754647       13.5627799982
  O         0.8798407836        5.3153007567        1.2446931338
  O        -0.5206666912        8.0455001789        7.1747212780
  O         0.0910633044        8.1510794194       13.5850399069
  O         3.4803470742        3.0136451938        1.8247909896
  O         2.1160323196        5.4701704406        7.4910056272
  O         1.2066152620        5.1573831007       13.1818125154
  O         3.9383817904        5.2240050220        1.6611601399
  O         2.9904267801        7.5223162394        7.4297470465
 Ca         4.4595295663        2.5286045197       -0.0690824966
 Ca         7.5960722116        2.6734468841        5.7345455337
 Ca         5.8715293611        5.2488852209       11.7476702956
 Ca         4.4084726581        2.6426088139        8.5844279337
 Ca         7.4870833762        2.4532068281       13.8178324664
 Ca         6.2276434790        5.2424984750        2.9616175265
  C         4.5497826206        2.5502734509        4.2703377271
  C         7.6192609682        2.8513565338        9.8021744268
  C         6.2523221992        5.1951289431       15.7981649285
  C         4.1213860699        2.3896293057       12.8178237577
  C         7.4283791991        2.5839224227        1.3907206179
  C         5.9408092321        5.1283583441        7.1153279065
  O         5.6912702373        1.9473921887        4.5259048686
  O         8.7244767046        2.1493476177        9.6916831278
  O         7.4627074462        4.6524056539       15.6393097761
  O         4.5515875605        3.8464172631        4.0776956295
  O         7.7167195505        4.1693144881        9.9769454908
  O         6.1379041913        6.4940912238       15.9045202054
  O         7.4534548612        4.1080781040        4.2212524618
  O         6.4404219675        2.3018491199        9.7755637673
  O         5.2058694955        4.4188848283       15.8155079565
  O         7.5333793462        0.4982435905       12.6285160834
  O         6.2248111772        3.1565832813        1.3945280292
  O         4.8820091144        5.8162296096        7.0348021120
  O         4.2009664633        6.2751444307       12.8492076835
  O         7.5147485800        1.3177832186        1.4679759319
  O         5.8546327167        3.7978798327        7.1116522885
  O         5.2710922507        3.0722756136       12.8321707799
  O         8.4933479346        3.3263201287        1.3143080938
  O         7.1206224937        5.6785512000        7.2012827989
     120
 i =      148, E =     -2171.8215811761
 Ca        -0.1557572421       -0.3043657977       -0.0286087558
 Ca         2.8653189182       -0.1650692780        5.5388782703
 Ca         1.4249520718        2.5490911429       11.6149145311
 Ca        -0.3539779618        0.0293598139        8.5328248554
 Ca         2.9167303020       -0.0551220937       13.9284832542
 Ca         1.3364455272        2.5887736159        3.0561189587
  C         0.2001683281        0.0984565953        4.2505609519
  C         2.6205281879        0.1233910010        9.9453531698
  C         1.3834977323        2.1910383202       15.6289169983
  C        -0.1102079805       -0.0344370474       13.2529462453
  C         2.4041768376        0.0161162076        1.4180410709
  C         1.2249914634        2.1427316544        7.0444783654
  O         0.9409726280       -0.8236719742        4.2134079730
  O         3.8062700383       -0.3568354431       10.1079665624
  O         2.3359484238        1.3189526918       15.6885161030
  O        -0.2500979274        1.1818274315        4.2919558152
  O         2.4141559958        1.3809157059        9.8608858298
  O         1.6091525071        3.4470098603       15.4701386141
  O         3.4897883967        1.8737781352        4.1949165207
  O         1.6146616351       -0.7314609517        9.7772372149
  O         0.1205225422        1.8052487123       15.8093198926
  O         2.8933073649       -2.2681622811       12.8170312831
  O         1.3335921813        0.7546392672        1.4804007227
  O         0.0093686356        2.6922662807        7.0107493948
  O        -0.5172803882        3.6434772564       12.7777374101
  O         2.2505394928       -1.2874502981        1.5250999624
  O         1.2623904907        0.8179960480        7.0141967339
  O         0.7664301339        0.4236408472       12.6169801088
  O         3.5674776520        0.5068915253        1.1163148569
  O         2.2351545991        2.8184646277        7.5223985083
 Ca         3.8451073574       -1.7713857800        0.0651680448
 Ca         6.5764393668       -1.4774112466        5.6580507045
 Ca         5.7592430211        0.6665113767       11.2869629280
 Ca         3.2295669041       -2.2053869520        8.9051451692
 Ca         7.2456307023       -1.1502797466       14.0677997950
 Ca         5.5360242944        0.7357076127        2.6606028638
  C         3.3780446512       -3.1632787462        4.2254229225
  C         6.4226700098       -1.6150613890        9.1658435954
  C         5.4666078914        0.7944668805       15.4439032716
  C         4.1932545991       -2.5432805407       12.6865647780
  C         6.8987075986       -1.3213291836        0.5151183521
  C         5.2517739674        0.6562740741        6.9128318305
  O         5.8973369981       -3.5233164147        4.2923685953
  O         9.2873684727       -3.1745712672        9.9052239439
  O         7.7567570041       -0.1446672327       15.8936623326
  O         3.9658306677       -0.3715784849        3.7128510279
  O         6.6490017443       -0.4450108454        9.5769932069
  O         5.1204589217        1.8668071968       14.8982422178
  O         7.7492887478       -0.4144156369        4.1372621077
  O         5.6627926340       -2.4478802742        9.7870411086
  O         4.7131930200       -0.0851869099       15.8960831386
  O         7.1713361079       -4.0487844166       11.9835593319
  O         5.8036983070       -0.9017266693        1.0337191396
  O         4.3296660074        1.4714374850        6.7145326739
  O         3.8864264240        1.3806722909       12.0564071248
  O         6.7607850004       -4.5080403692        1.3184852315
  O         5.0209263048       -1.9537224302        7.2860189815
  O         5.0348729382       -1.5289357996       12.3438051230
  O         8.0168250255       -1.1688981062        1.0848558198
  O         6.4743590081        0.7622011078        6.9168445034
 Ca        -0.2900897661        3.9383198761       -0.3971484446
 Ca         3.2429096825        4.3410860341        5.8238099813
 Ca         2.5491846630        6.7874994104       11.4898981725
 Ca         0.3715499720        4.2148039456        8.5323798919
 Ca         3.4728647747        4.6557577456       14.2572926258
 Ca         1.9753067237        6.5280087043        2.8593672722
  C        -0.3362923509        5.2450917714        4.2562600030
  C         3.4209288544        4.3569906783       10.1640341121
  C         1.8074216665        6.3504191978       16.4196709343
  C        -0.0978569209        4.9085038088       12.8877885017
  C         3.2283178996        4.2249869980        1.6376714397
  C         2.3068405691        6.6222232057        7.9975367808
  O         1.6730044718        3.1444775637        4.9686770257
  O         4.1984756919        3.5222308140       10.6959130326
  O         2.9237722984        5.9297448627       16.0057452963
  O         0.0521987765        7.3504312887        4.0752912814
  O         3.7711084285        6.8186577797        9.7098236675
  O         1.8790261267        9.6353958744       15.6769818788
  O         3.4827294795        6.8626783105        4.4286717014
  O         2.2906816277        4.1279465364        9.6942304404
  O         0.6913378198        6.1187792318       15.8221472658
  O         3.1042436907        2.6480221323       13.5616977626
  O         0.8794484327        5.3127685591        1.2427735423
  O        -0.5240894735        8.0472904530        7.1774081768
  O         0.0911326616        8.1506503329       13.5894194934
  O         3.4798523825        3.0108287179        1.8242825083
  O         2.1147482719        5.4702896746        7.4887109142
  O         1.1976842164        5.1537423762       13.1966357991
  O         3.9383776828        5.2219630796        1.6635173479
  O         2.9912427745        7.5210541758        7.4309678419
 Ca         4.4584895392        2.5299315257       -0.0703623960
 Ca         7.5961374751        2.6713752299        5.7401231967
 Ca         5.8731977842        5.2503686090       11.7489883262
 Ca         4.4078481864        2.6413357479        8.5846331219
 Ca         7.4893387531        2.4534127388       13.8148948591
 Ca         6.2246436636        5.2430525642        2.9594961233
  C         4.5546741371        2.5534493485        4.2704386223
  C         7.6240387233        2.8578476510        9.8031475058
  C         6.2571833517        5.1976713122       15.7988343733
  C         4.1207584208        2.3865091773       12.8159000727
  C         7.4301314214        2.5855458301        1.3905273393
  C         5.9407018369        5.1281321949        7.1154233820
  O         5.6959422461        1.9495938189        4.5262376164
  O         8.7288956701        2.1561832906        9.6932812821
  O         7.4680149162        4.6528309986       15.6404431200
  O         4.5543720942        3.8489094223        4.0780718757
  O         7.7224803274        4.1698558709        9.9761612631
  O         6.1424660055        6.4940652282       15.9051120495
  O         7.4636540805        4.1173413049        4.2238226223
  O         6.4465733438        2.3058454351        9.7752780169
  O         5.2113257988        4.4213288435       15.8155245959
  O         7.5356755613        0.4986280757       12.6258102520
  O         6.2254616195        3.1568780736        1.3925622433
  O         4.8845250975        5.8172136652        7.0331642260
  O         4.2015123790        6.2779234952       12.8491522946
  O         7.5187002770        1.3196688784        1.4684531934
  O         5.8550300750        3.7978712151        7.1132912694
  O         5.2679223627        3.0709977724       12.8324774402
  O         8.4932207608        3.3318667376        1.3156937894
  O         7.1239495475        5.6761892181        7.2018879940
     120
 i =      149, E =     -2171.8360685915
 Ca        -0.1546503742       -0.3036797599       -0.0282613768
 Ca         2.8648250179       -0.1669997582        5.5371441981
 Ca         1.4273345454        2.5529872806       11.6168725237
 Ca        -0.3525725637        0.0306250247        8.5326503727
 Ca         2.9227165725       -0.0555632423       13.9248284220
 Ca         1.3366555725        2.5887712249        3.0591206219
  C         0.1963530016        0.0971910670        4.2500384709
  C         2.6177577536        0.1236838515        9.9430091942
  C         1.3829683300        2.1873688830       15.6294582730
  C        -0.1114164213       -0.0337787788       13.2627633490
  C         2.3994045349        0.0149741839        1.4186244054
  C         1.2218463633        2.1406617173        7.0407077108
  O         0.9385716917       -0.8235888004        4.2135640218
  O         3.8053417554       -0.3532547538       10.1047593330
  O         2.3324372454        1.3126578359       15.6888311069
  O        -0.2522124875        1.1814209521        4.2925354647
  O         2.4074990303        1.3810695270        9.8583632669
  O         1.6103190363        3.4425407840       15.4708917370
  O         3.4962441331        1.8775550287        4.1897165693
  O         1.6136722818       -0.7337871045        9.7768312412
  O         0.1190700380        1.8034901773       15.8093678336
  O         2.8933689247       -2.2724070788       12.8160864465
  O         1.3315838512        0.7548018292        1.4829981491
  O         0.0030672049        2.6870532831        7.0100732246
  O        -0.5199455788        3.6460419620       12.7793651518
  O         2.2421363135       -1.2881798095        1.5247385680
  O         1.2632572891        0.8159031121        7.0077739166
  O         0.7610007828        0.4186346903       12.6138740347
  O         3.5643903599        0.5021977813        1.1120388804
  O         2.2288432724        2.8165547005        7.5333718857
 Ca         3.8449317139       -1.7668666466        0.0686343217
 Ca         6.5761208964       -1.4737130154        5.6588935704
 Ca         5.7587767279        0.6681434994       11.2861054725
 Ca         3.2288748267       -2.2089417937        8.9109000665
 Ca         7.2465205609       -1.1497457608       14.0669517010
 Ca         5.5361713454        0.7339932940        2.6610821163
  C         3.3621975226       -3.1976534600        4.2256070011
  C         6.4231326504       -1.6153881391        9.1660508060
  C         5.4690774545        0.7968638314       15.4418887992
  C         4.1922244181       -2.5415624667       12.6777443420
  C         6.8993033075       -1.3207494156        0.5143776119
  C         5.2481605491        0.6548348553        6.9129269211
  O         5.8933733399       -3.5195584151        4.2937650563
  O         9.2928557719       -3.1731168045        9.9043384983
  O         7.7564962184       -0.1438768873       15.8941418511
  O         3.9608903483       -0.3767148188        3.7072851110
  O         6.6492563075       -0.4455466389        9.5787689550
  O         5.1216238074        1.8705131003       14.9003470652
  O         7.7533625489       -0.4181912000        4.1368423839
  O         5.6613586884       -2.4478033879        9.7836262002
  O         4.7191958365       -0.0842413928       15.8965160838
  O         7.1730240340       -4.0483792213       11.9758560085
  O         5.8045666308       -0.9013081918        1.0341752342
  O         4.3277049898        1.4724256187        6.7139543491
  O         3.8843961983        1.3779600550       12.0573620079
  O         6.7612214984       -4.5083859711        1.3183082538
  O         5.0184215082       -1.9543102312        7.2850770139
  O         5.0265252650       -1.5352452963       12.3246351512
  O         8.0179501054       -1.1686810864        1.0845266696
  O         6.4707308958        0.7589654338        6.9160706683
 Ca        -0.2930085699        3.9390722884       -0.4016296351
 Ca         3.2391757831        4.3389654661        5.8245098367
 Ca         2.5478597020        6.7857389221       11.4899469085
 Ca         0.3769907810        4.2115838470        8.5297706248
 Ca         3.4736805248        4.6547889712       14.2559090546
 Ca         1.9774068857        6.5267917224        2.8590027794
  C        -0.3439190252        5.2612853638        4.2542016086
  C         3.4241073762        4.3588314653       10.1670685442
  C         1.8079439979        6.3491575066       16.4191597804
  C        -0.0957665009        4.9076123776       12.8942581370
  C         3.2266331954        4.2222111244        1.6377195054
  C         2.3069765537        6.6236966085        7.9971332713
  O         1.6686616827        3.1358751771        4.9730748308
  O         4.2040561102        3.5212159962       10.6928740228
  O         2.9247107892        5.9287193773       16.0049305333
  O         0.0556974248        7.3486910832        4.0673814826
  O         3.7735462926        6.8188502891        9.7100764973
  O         1.8821371577        9.6386312879       15.6772438400
  O         3.4803589811        6.8604719296        4.4327804052
  O         2.2957156645        4.1325200550        9.6928267887
  O         0.6912838436        6.1181245923       15.8238588489
  O         3.1025333893        2.6476136844       13.5595487051
  O         0.8796713644        5.3111761291        1.2424863386
  O        -0.5281994869        8.0466986449        7.1791240570
  O         0.0947468140        8.1427487051       13.5957279206
  O         3.4790200735        3.0092278320        1.8238683141
  O         2.1137857614        5.4717975250        7.4873116143
  O         1.1891584948        5.1518775466       13.2082868452
  O         3.9386370086        5.2183819475        1.6687944485
  O         2.9928533524        7.5213380822        7.4307993498
 Ca         4.4573045532        2.5312938510       -0.0720160777
 Ca         7.5954455785        2.6693899496        5.7458308859
 Ca         5.8742632728        5.2514012325       11.7498371120
 Ca         4.4070312822        2.6400993245        8.5859245545
 Ca         7.4910165430        2.4537099384       13.8122909269
 Ca         6.2202468323        5.2433200899        2.9566399025
  C         4.5614693943        2.5575659817        4.2706093686
  C         7.6285748769        2.8611395076        9.8038481311
  C         6.2626314068        5.1977986684       15.7992533128
  C         4.1191055989        2.3852635343       12.8155810267
  C         7.4316208372        2.5870518678        1.3903193493
  C         5.9420345357        5.1283558093        7.1156309467
  O         5.7014799602        1.9514149872        4.5258178000
  O         8.7360819524        2.1647217992        9.6952418170
  O         7.4735495870        4.6542936376       15.6423633627
  O         4.5561579942        3.8523045888        4.0786549230
  O         7.7258624604        4.1752858226        9.9772319583
  O         6.1474797116        6.4939273561       15.9059352389
  O         7.4754384638        4.1301549756        4.2270913579
  O         6.4524585881        2.3089346181        9.7749064490
  O         5.2162025720        4.4239193721       15.8153615135
  O         7.5391085503        0.4986906677       12.6220105102
  O         6.2259793772        3.1568197564        1.3913945693
  O         4.8853319325        5.8176803402        7.0310251159
  O         4.2021164607        6.2816515757       12.8488775669
  O         7.5218149088        1.3212495389        1.4688710292
  O         5.8550195956        3.7973161942        7.1147538047
  O         5.2655781057        3.0700838263       12.8320876864
  O         8.4925445322        3.3371107509        1.3173963251
  O         7.1261217071        5.6730249264        7.2024998789
     120
 i =      150, E =     -2171.8505601094
 Ca        -0.1534647282       -0.3031859219       -0.0282266625
 Ca         2.8645503756       -0.1693295992        5.5350473300
 Ca         1.4295982970        2.5560719924       11.6192190486
 Ca        -0.3513729538        0.0318246556        8.5324974133
 Ca         2.9282028600       -0.0559161205       13.9208955321
 Ca         1.3367227785        2.5890508046        3.0623082973
  C         0.1924536763        0.0964553795        4.2495077887
  C         2.6146361441        0.1247674024        9.9406600123
  C         1.3817736844        2.1825617935       15.6297279161
  C        -0.1113600112       -0.0328365212       13.2739513882
  C         2.3949058860        0.0139175059        1.4190574445
  C         1.2185510914        2.1385328221        7.0373988313
  O         0.9352282551       -0.8238844373        4.2140718286
  O         3.8042071297       -0.3501675973       10.1014254345
  O         2.3280355022        1.3051479898       15.6916136670
  O        -0.2548951255        1.1810020413        4.2933064705
  O         2.4005166124        1.3821479945        9.8556571125
  O         1.6108541338        3.4385213735       15.4719241585
  O         3.5015416180        1.8815581788        4.1873608499
  O         1.6127457264       -0.7360994860        9.7761279227
  O         0.1172984233        1.8021133549       15.8097475908
  O         2.8946571534       -2.2764473872       12.8150098826
  O         1.3287975844        0.7550995408        1.4864534556
  O        -0.0024269146        2.6807009631        7.0086685978
  O        -0.5218576135        3.6494250551       12.7811779563
  O         2.2346568138       -1.2887184612        1.5239316739
  O         1.2641671137        0.8139905041        7.0017446485
  O         0.7530717469        0.4138617376       12.6109098386
  O         3.5590838398        0.4976348695        1.1078245486
  O         2.2230483616        2.8178128551        7.5386860324
 Ca         3.8446776887       -1.7620663689        0.0722799661
 Ca         6.5750767745       -1.4694064857        5.6600567615
 Ca         5.7586950038        0.6697802225       11.2854806043
 Ca         3.2276745216       -2.2131766932        8.9173741299
 Ca         7.2476319711       -1.1481104492       14.0664490632
 Ca         5.5362408552        0.7321910702        2.6615355844
  C         3.3464709530       -3.2312590233        4.2250186418
  C         6.4234198409       -1.6146710862        9.1649494523
  C         5.4725497547        0.8000209268       15.4412353568
  C         4.1912925266       -2.5395071500       12.6689409106
  C         6.8999486726       -1.3200773982        0.5133284388
  C         5.2436730759        0.6529528839        6.9126195526
  O         5.8882491892       -3.5158301584        4.2957007918
  O         9.2981842092       -3.1717561493        9.9040509910
  O         7.7564298048       -0.1430556720       15.8946473961
  O         3.9564961521       -0.3813796350        3.7009874852
  O         6.6498552592       -0.4454500895        9.5811114611
  O         5.1227793599        1.8746672305       14.9009867477
  O         7.7581046299       -0.4217423111        4.1356219153
  O         5.6600547644       -2.4474944806        9.7799878522
  O         4.7254302841       -0.0827042776       15.8970590381
  O         7.1728532099       -4.0457381962       11.9716003051
  O         5.8054627117       -0.9011615376        1.0346109614
  O         4.3251333040        1.4741118742        6.7131966568
  O         3.8817655193        1.3746754075       12.0569100503
  O         6.7614120008       -4.5094042057        1.3176186848
  O         5.0164305208       -1.9543724320        7.2848614411
  O         5.0160348003       -1.5401105999       12.3101142479
  O         8.0187289582       -1.1682936128        1.0838937007
  O         6.4674212753        0.7545313117        6.9137414908
 Ca        -0.2963335134        3.9396473598       -0.4065869550
 Ca         3.2353709030        4.3365348521        5.8249977037
 Ca         2.5469966405        6.7834086174       11.4893642566
 Ca         0.3823228590        4.2082971161        8.5270632754
 Ca         3.4749742238        4.6542050268       14.2546000866
 Ca         1.9794057378        6.5248665562        2.8579124367
  C        -0.3512448107        5.2786466299        4.2525887157
  C         3.4299497494        4.3603927881       10.1683159053
  C         1.8091808842        6.3474485194       16.4195293185
  C        -0.0938009983        4.9064532538       12.9006172283
  C         3.2245116007        4.2201651605        1.6382832739
  C         2.3074799702        6.6242769333        7.9976271854
  O         1.6629323007        3.1267150060        4.9845329513
  O         4.2092413733        3.5200038364       10.6912701530
  O         2.9250495991        5.9275583368       16.0037726094
  O         0.0630659909        7.3547398992        4.0608747284
  O         3.7762800596        6.8194623176        9.7098661092
  O         1.8849528522        9.6419093496       15.6771964265
  O         3.4788872524        6.8558814825        4.4382617199
  O         2.3016745010        4.1373780771        9.6918473724
  O         0.6912331500        6.1172125807       15.8262518402
  O         3.1004193289        2.6476801611       13.5579298730
  O         0.8797609996        5.3093796370        1.2415727258
  O        -0.5325339540        8.0484441186        7.1814729656
  O         0.0957494523        8.1427128468       13.6009791121
  O         3.4782896145        3.0065573907        1.8230102372
  O         2.1125058411        5.4725294494        7.4848394164
  O         1.1803953764        5.1497811488       13.2227636441
  O         3.9370870404        5.2170731645        1.6713940778
  O         2.9939461543        7.5211123546        7.4313143281
 Ca         4.4560315422        2.5327549405       -0.0736454691
 Ca         7.5950235517        2.6676638798        5.7514343232
 Ca         5.8755301809        5.2528379896       11.7510804224
 Ca         4.4062825309        2.6386994923        8.5868699213
 Ca         7.4930817611        2.4537042664       13.8093061164
 Ca         6.2164531097        5.2437184497        2.9539374714
  C         4.5671587722        2.5610084410        4.2706324540
  C         7.6338518732        2.8665874730        9.8047133706
  C         6.2678508212        5.2000125400       15.7998939953
  C         4.1184153653        2.3829766904       12.8140472589
  C         7.4334269406        2.5890094387        1.3901259984
  C         5.9424407549        5.1281345629        7.1157478214
  O         5.7068897767        1.9538398632        4.5256774848
  O         8.7411070675        2.1709204173        9.6966257022
  O         7.4778563643        4.6545970327       15.6435627945
  O         4.5590494481        3.8550813193        4.0796462247
  O         7.7315055458        4.1778567502        9.9764932264
  O         6.1529872280        6.4946107311       15.9069439406
  O         7.4870339061        4.1397560470        4.2297078646
  O         6.4586880097        2.3129106104        9.7747455432
  O         5.2219920322        4.4263175985       15.8151849622
  O         7.5422610231        0.4995823515       12.6194946524
  O         6.2263218050        3.1568282854        1.3899275281
  O         4.8871631532        5.8181405630        7.0288178239
  O         4.2034374992        6.2855831135       12.8491166734
  O         7.5255529761        1.3234075789        1.4693147738
  O         5.8551033703        3.7969877546        7.1164436497
  O         5.2624905733        3.0689804919       12.8318851509
  O         8.4924161494        3.3431633950        1.3187479331
  O         7.1294602990        5.6702107664        7.2029434211
     120
 i =      151, E =     -2171.8641210836
 Ca        -0.1523493572       -0.3031191977       -0.0285751548
 Ca         2.8643694036       -0.1718926591        5.5328271747
 Ca         1.4316092776        2.5585124523       11.6216040580
 Ca        -0.3505972623        0.0331467718        8.5325414992
 Ca         2.9328470597       -0.0561002473       13.9168779358
 Ca         1.3364065614        2.5899761205        3.0657731300
  C         0.1889046982        0.0958523458        4.2490320248
  C         2.6114668737        0.1260381577        9.9383403253
  C         1.3802452303        2.1776710431       15.6300297702
  C        -0.1113741927       -0.0321308613       13.2850059004
  C         2.3902205321        0.0128603108        1.4191186272
  C         1.2152001658        2.1359400821        7.0343137700
  O         0.9316705154       -0.8245840701        4.2141881996
  O         3.8025308744       -0.3483585023       10.0987146155
  O         2.3224475871        1.2978054098       15.6949348168
  O        -0.2583343400        1.1806333459        4.2944551438
  O         2.3932014835        1.3834855154        9.8535033077
  O         1.6114177439        3.4344280428       15.4731648950
  O         3.5068213618        1.8850390590        4.1855684722
  O         1.6117665335       -0.7383067337        9.7751971813
  O         0.1153124195        1.8006464218       15.8105125176
  O         2.8958493758       -2.2808948696       12.8139771737
  O         1.3252549934        0.7542481634        1.4899734392
  O        -0.0074506958        2.6747680095        7.0072692209
  O        -0.5240200369        3.6530182821       12.7832096142
  O         2.2273621135       -1.2893549271        1.5230797339
  O         1.2649541662        0.8115870998        6.9960911343
  O         0.7449459675        0.4097102090       12.6092826435
  O         3.5531264492        0.4918474134        1.1042054091
  O         2.2137028771        2.8199252950        7.5409870083
 Ca         3.8442602823       -1.7570748160        0.0755782123
 Ca         6.5733459977       -1.4645348987        5.6616535850
 Ca         5.7594544910        0.6714458292       11.2852243949
 Ca         3.2258162339       -2.2172900574        8.9244356496
 Ca         7.2482795633       -1.1450981342       14.0662978813
 Ca         5.5369143795        0.7313419983        2.6611715868
  C         3.3330352023       -3.2623038518        4.2239446578
  C         6.4232147505       -1.6139383916        9.1631252017
  C         5.4761074864        0.8034640309       15.4397839894
  C         4.1895069876       -2.5372798676       12.6600195479
  C         6.9001913400       -1.3186922394        0.5116253959
  C         5.2393637300        0.6509252811        6.9123716184
  O         5.8827099907       -3.5125119474        4.2975778031
  O         9.3042743031       -3.1703454332        9.9044022189
  O         7.7566878554       -0.1414164887       15.8958544442
  O         3.9539824245       -0.3855552167        3.6943507971
  O         6.6502912583       -0.4450825677        9.5839284698
  O         5.1238321762        1.8790789961       14.9011983155
  O         7.7625373423       -0.4252798414        4.1337570293
  O         5.6574873618       -2.4472936751        9.7763947982
  O         4.7319526533       -0.0806505420       15.8980777474
  O         7.1729963412       -4.0424234052       11.9684535096
  O         5.8061142755       -0.9005854735        1.0349405932
  O         4.3220976355        1.4757880765        6.7127144087
  O         3.8781979142        1.3714496691       12.0546258811
  O         6.7616481519       -4.5114306995        1.3168539061
  O         5.0134663991       -1.9551109199        7.2849279490
  O         5.0045773473       -1.5448980341       12.2977125425
  O         8.0192607106       -1.1673874836        1.0832449443
  O         6.4642438278        0.7499746064        6.9102692178
 Ca        -0.3000635181        3.9395615710       -0.4122396966
 Ca         3.2322529023        4.3344150751        5.8261275076
 Ca         2.5471328944        6.7804704075       11.4882645676
 Ca         0.3875686481        4.2047872841        8.5247612650
 Ca         3.4767021578        4.6542292436       14.2529073541
 Ca         1.9820339847        6.5218503979        2.8565927008
  C        -0.3583841499        5.2954058486        4.2513939180
  C         3.4360649233        4.3620083299       10.1691421513
  C         1.8104182901        6.3448271709       16.4199253561
  C        -0.0922207415        4.9046224073       12.9063254507
  C         3.2223088101        4.2176108404        1.6390938650
  C         2.3083162050        6.6250157660        7.9986543028
  O         1.6610751086        3.1150035825        4.9973666881
  O         4.2140896248        3.5186910803       10.6905111580
  O         2.9260195568        5.9263470386       16.0027236291
  O         0.0695111601        7.3637729626        4.0556655170
  O         3.7810965810        6.8206150123        9.7091977751
  O         1.8876870962        9.6456593482       15.6771441234
  O         3.4774195042        6.8502912849        4.4440668185
  O         2.3084082054        4.1416337958        9.6910507310
  O         0.6912499862        6.1157695308       15.8285163622
  O         3.0993989604        2.6475314948       13.5566146561
  O         0.8802473511        5.3070088192        1.2408443920
  O        -0.5380380021        8.0504960622        7.1828522633
  O         0.0967868427        8.1453172509       13.6055438498
  O         3.4780349404        3.0035226322        1.8227817637
  O         2.1114412497        5.4728295919        7.4825597413
  O         1.1720504489        5.1485347545       13.2388822428
  O         3.9340887161        5.2165875729        1.6735533195
  O         2.9958804030        7.5203535133        7.4314327140
 Ca         4.4550735899        2.5341575983       -0.0754518355
 Ca         7.5953220435        2.6663768020        5.7568903301
 Ca         5.8768643446        5.2545798182       11.7528520790
 Ca         4.4055608671        2.6375758694        8.5879612791
 Ca         7.4954011770        2.4536351263       13.8058083416
 Ca         6.2132573353        5.2446750869        2.9511377210
  C         4.5734893823        2.5643730168        4.2706104204
  C         7.6398915143        2.8725903464        9.8053801264
  C         6.2734196561        5.2027994828       15.8006566990
  C         4.1173383679        2.3804388072       12.8122638776
  C         7.4353448879        2.5909499723        1.3899873863
  C         5.9430699053        5.1281268151        7.1159719573
  O         5.7122595884        1.9561339215        4.5259123209
  O         8.7452188573        2.1772777307        9.6969541502
  O         7.4821900661        4.6550056289       15.6443464393
  O         4.5629236451        3.8577699863        4.0806053896
  O         7.7383385312        4.1803986063        9.9751713604
  O         6.1572556823        6.4961210084       15.9078183200
  O         7.4975175988        4.1474487624        4.2318421205
  O         6.4656800776        2.3174693066        9.7747609930
  O         5.2285518316        4.4290036028       15.8146277292
  O         7.5453005964        0.5004152231       12.6175350041
  O         6.2266841844        3.1567446989        1.3885872929
  O         4.8892535197        5.8188598049        7.0263892073
  O         4.2048670820        6.2898535037       12.8497689823
  O         7.5295886241        1.3255835021        1.4699075706
  O         5.8551522439        3.7967254973        7.1181753783
  O         5.2589627890        3.0673833156       12.8317841213
  O         8.4928788906        3.3489016787        1.3196117046
  O         7.1324114523        5.6677951775        7.2024277670
     120
 i =      152, E =     -2171.8766972196
 Ca        -0.1511737389       -0.3028853378       -0.0292868885
 Ca         2.8638410653       -0.1741271296        5.5309695099
 Ca         1.4335898874        2.5620599794       11.6235752636
 Ca        -0.3490776585        0.0350419328        8.5332880985
 Ca         2.9378355707       -0.0565876936       13.9135184244
 Ca         1.3359151875        2.5910465871        3.0675847358
  C         0.1854295006        0.0950078304        4.2486751491
  C         2.6089431712        0.1260087419        9.9359474995
  C         1.3792354615        2.1744925942       15.6311346582
  C        -0.1131410272       -0.0316888206       13.2926839951
  C         2.3855378679        0.0108300248        1.4187630419
  C         1.2120679789        2.1333897728        7.0315303787
  O         0.9295346721       -0.8245177965        4.2144544990
  O         3.8009000028       -0.3461406581       10.0951759677
  O         2.3179284554        1.2930695872       15.6956424538
  O        -0.2600353175        1.1799366598        4.2951041004
  O         2.3871474708        1.3835017514        9.8512576132
  O         1.6136050040        3.4300433834       15.4748550556
  O         3.5144874260        1.8888066544        4.1779032674
  O         1.6104918787       -0.7402981414        9.7746102198
  O         0.1135437317        1.7986529111       15.8107381818
  O         2.8948809869       -2.2851495218       12.8130182183
  O         1.3215398677        0.7521282104        1.4929942586
  O        -0.0134053314        2.6707137148        7.0066228501
  O        -0.5265078262        3.6551088796       12.7850388189
  O         2.2197807365       -1.2909857225        1.5226765530
  O         1.2657553541        0.8091644229        6.9894332366
  O         0.7409047483        0.4062516067       12.6081196550
  O         3.5504073684        0.4860826939        1.1011634216
  O         2.2040492407        2.8169094412        7.5529029067
 Ca         3.8440366608       -1.7525169183        0.0780488124
 Ca         6.5724696028       -1.4607442905        5.6628771411
 Ca         5.7602796621        0.6730534058       11.2853498237
 Ca         3.2252151640       -2.2207141908        8.9313280470
 Ca         7.2474063162       -1.1436853075       14.0656168387
 Ca         5.5378468641        0.7309707113        2.6600231594
  C         3.3250390461       -3.2923122088        4.2237046704
  C         6.4226548228       -1.6131473759        9.1624263986
  C         5.4781761526        0.8049067944       15.4353431588
  C         4.1864904393       -2.5364249763       12.6508676840
  C         6.9013710386       -1.3181937070        0.5107251798
  C         5.2353107992        0.6495978653        6.9119747796
  O         5.8777197039       -3.5088849828        4.2988893109
  O         9.3109424765       -3.1688613349        9.9033890067
  O         7.7564584970       -0.1389499815       15.8968804923
  O         3.9514443523       -0.3917226502        3.6888381300
  O         6.6503462819       -0.4447111978        9.5860602821
  O         5.1252307129        1.8835012913       14.9043706146
  O         7.7656937543       -0.4292430612        4.1328877535
  O         5.6552373369       -2.4474228193        9.7720584415
  O         4.7380330578       -0.0793506716       15.8993990392
  O         7.1781095715       -4.0442195068       11.9603056884
  O         5.8068673905       -0.9002535892        1.0354437672
  O         4.3195297531        1.4760460409        6.7135076965
  O         3.8751498908        1.3697723429       12.0539360112
  O         6.7626408860       -4.5122896350        1.3173371221
  O         5.0118097256       -1.9557231539        7.2847074402
  O         4.9958334565       -1.5531163772       12.2809071800
  O         8.0205932687       -1.1668788135        1.0839550231
  O         6.4605243425        0.7456985240        6.9099426796
 Ca        -0.3029331404        3.9401908603       -0.4181711132
 Ca         3.2296248703        4.3333444924        5.8281485706
 Ca         2.5459967131        6.7770752901       11.4880849403
 Ca         0.3927826628        4.2008090754        8.5231672361
 Ca         3.4778517725        4.6544768753       14.2503765399
 Ca         1.9854701526        6.5191324938        2.8559179396
  C        -0.3674956943        5.3093026952        4.2493600217
  C         3.4379502543        4.3634958630       10.1757668413
  C         1.8099339016        6.3428948773       16.4188392549
  C        -0.0915392131        4.9031666275       12.9134143970
  C         3.2208008716        4.2136275486        1.6391462027
  C         2.3092100613        6.6250468699        7.9986135116
  O         1.6552041197        3.1018372998        5.0055460698
  O         4.2198813573        3.5178708099       10.6867040829
  O         2.9268319641        5.9256500299       16.0020276573
  O         0.0691931666        7.3610250818        4.0484363216
  O         3.7853277680        6.8203781592        9.7079282718
  O         1.8914782886        9.6494271263       15.6766988113
  O         3.4739973148        6.8482494050        4.4479781324
  O         2.3137022898        4.1455625610        9.6884394122
  O         0.6904803133        6.1142317378       15.8295005566
  O         3.0990735162        2.6467191975       13.5544648428
  O         0.8815253040        5.3046407466        1.2419455658
  O        -0.5429802589        8.0503675089        7.1827870578
  O         0.1011693893        8.1402038319       13.6127381772
  O         3.4775531716        3.0014698825        1.8230919006
  O         2.1104832260        5.4732271028        7.4802120039
  O         1.1626562848        5.1489095695       13.2519054619
  O         3.9324026276        5.2134684640        1.6793473016
  O         2.9979020092        7.5207803842        7.4305212442
 Ca         4.4543016537        2.5354139789       -0.0778857365
 Ca         7.5952541946        2.6653861422        5.7623368086
 Ca         5.8778077494        5.2558705226       11.7545073408
 Ca         4.4045525723        2.6367986659        8.5906568632
 Ca         7.4972355858        2.4538151770       13.8025941964
 Ca         6.2082011903        5.2456918415        2.9469699993
  C         4.5820041532        2.5689976392        4.2705601125
  C         7.6459662730        2.8757435427        9.8056803675
  C         6.2795446954        5.2027523930       15.8009179656
  C         4.1146617681        2.3792861216       12.8115647549
  C         7.4368714796        2.5923075866        1.3899271612
  C         5.9448497154        5.1286121945        7.1161337901
  O         5.7185018706        1.9571740236        4.5254682476
  O         8.7533181790        2.1866304919        9.6977086093
  O         7.4874432895        4.6565472203       15.6463651728
  O         4.5647028994        3.8621414815        4.0814640497
  O         7.7420051318        4.1868917851        9.9750372592
  O         6.1620873455        6.4971141831       15.9090767988
  O         7.5094864869        4.1591234938        4.2347354447
  O         6.4722859615        2.3207099576        9.7746208124
  O         5.2339107501        4.4318359989       15.8135864212
  O         7.5496613983        0.5003996842       12.6143319177
  O         6.2270419480        3.1563311362        1.3883368805
  O         4.8894733487        5.8190587863        7.0232439867
  O         4.2060998344        6.2951168025       12.8501622154
  O         7.5322620031        1.3270187832        1.4707242171
  O         5.8547677400        3.7958776920        7.1197654091
  O         5.2565309721        3.0658015280       12.8308475104
  O         8.4925589290        3.3532488374        1.3208996544
  O         7.1335720604        5.6651366160        7.2017045352
     120
 i =      153, E =     -2171.8872833423
 Ca        -0.1483085021       -0.3024012461       -0.0300153321
 Ca         2.8639771998       -0.1774154054        5.5269945972
 Ca         1.4356802830        2.5636186977       11.6258870127
 Ca        -0.3468639627        0.0375931369        8.5332759075
 Ca         2.9410863880       -0.0562110450       13.9100878506
 Ca         1.3356026406        2.5924832214        3.0709497686
  C         0.1818722756        0.0936962760        4.2486800805
  C         2.6050945418        0.1272473166        9.9337210999
  C         1.3779915449        2.1701561221       15.6324516302
  C        -0.1132882723       -0.0312636063       13.3071111792
  C         2.3805469686        0.0088354807        1.4191355646
  C         1.2090231741        2.1303598872        7.0287164288
  O         0.9255866573       -0.8265508948        4.2149998380
  O         3.7978635367       -0.3430507495       10.0914453264
  O         2.3136800713        1.2851985609       15.6992860329
  O        -0.2638862291        1.1791853240        4.2949695174
  O         2.3799315303        1.3850609228        9.8471966736
  O         1.6162090202        3.4265885850       15.4770766049
  O         3.5176704986        1.8894928413        4.1792446711
  O         1.6088621842       -0.7417349989        9.7749143906
  O         0.1113090896        1.7980175891       15.8104697211
  O         2.8977604064       -2.2883112755       12.8118782640
  O         1.3163965111        0.7527928122        1.5017739718
  O        -0.0185638034        2.6636341987        7.0058897208
  O        -0.5269334849        3.6595063265       12.7869944048
  O         2.2111423689       -1.2932756310        1.5217705848
  O         1.2658636852        0.8070310536        6.9835578776
  O         0.7328186856        0.4036570656       12.6043482661
  O         3.5438040470        0.4813744079        1.0983336167
  O         2.1952906915        2.8186403223        7.5556065276
 Ca         3.8441524567       -1.7475092638        0.0812831961
 Ca         6.5695265509       -1.4557146713        5.6632199756
 Ca         5.7601647387        0.6753039374       11.2850877591
 Ca         3.2244549120       -2.2259752976        8.9394061312
 Ca         7.2452551312       -1.1403262992       14.0649298264
 Ca         5.5393493185        0.7315940393        2.6583996493
  C         3.3172659571       -3.3131760921        4.2218606811
  C         6.4244622374       -1.6146790414        9.1629107960
  C         5.4820131989        0.8088547081       15.4362532096
  C         4.1861800311       -2.5334257871       12.6429876406
  C         6.9037181067       -1.3198890113        0.5114210210
  C         5.2310297118        0.6473019808        6.9124857819
  O         5.8705674428       -3.5018380509        4.3020905752
  O         9.3182961999       -3.1665000235        9.9038490760
  O         7.7571193477       -0.1360557455       15.8958384916
  O         3.9503390720       -0.3971186626        3.6837355628
  O         6.6520192240       -0.4460106620        9.5861621944
  O         5.1264967370        1.8864331756       14.9051969152
  O         7.7665518378       -0.4321407825        4.1290241114
  O         5.6530015360       -2.4478207340        9.7702886501
  O         4.7442122402       -0.0771873823       15.9000121637
  O         7.1766069869       -4.0374577776       11.9582100218
  O         5.8088410746       -0.9018675489        1.0361645796
  O         4.3164673602        1.4770322549        6.7148666777
  O         3.8704614075        1.3696085036       12.0524486681
  O         6.7625387991       -4.5160650362        1.3162407946
  O         5.0077966594       -1.9549102721        7.2856832705
  O         4.9890615975       -1.5529536160       12.2655132784
  O         8.0224742775       -1.1673524787        1.0843968032
  O         6.4574567532        0.7414357771        6.9061006635
 Ca        -0.3064885665        3.9421155352       -0.4258509264
 Ca         3.2279057196        4.3314455345        5.8298412393
 Ca         2.5447681738        6.7707151684       11.4870547448
 Ca         0.3976278215        4.1972138344        8.5212728522
 Ca         3.4796202482        4.6540709099       14.2489005404
 Ca         1.9880249924        6.5156200085        2.8554334579
  C        -0.3763186379        5.3241468203        4.2499355815
  C         3.4457741847        4.3644981575       10.1749877943
  C         1.8102252163        6.3429323483       16.4190530917
  C        -0.0886920315        4.9026054539       12.9202478035
  C         3.2188072709        4.2099513701        1.6396835973
  C         2.3087932664        6.6274613850        7.9969602141
  O         1.6531222389        3.0961113641        5.0201564521
  O         4.2227539639        3.5177488658       10.6858545250
  O         2.9254272596        5.9257124032       16.0016119687
  O         0.0812616626        7.3731504696        4.0443756082
  O         3.7898086725        6.8205305613        9.7084206231
  O         1.8959746151        9.6540581978       15.6754222304
  O         3.4718783613        6.8445960745        4.4532700446
  O         2.3196689938        4.1495439804        9.6887287287
  O         0.6886332063        6.1123862326       15.8311722471
  O         3.0965295947        2.6440893566       13.5567246966
  O         0.8811802111        5.3008168720        1.2419721948
  O        -0.5491938098        8.0523645869        7.1856913983
  O         0.1019754479        8.1459712932       13.6110577828
  O         3.4771017122        2.9982546598        1.8209425057
  O         2.1088431293        5.4754169747        7.4780247903
  O         1.1568910877        5.1456975040       13.2716426080
  O         3.9275090184        5.2151074868        1.6775671071
  O         2.9985825821        7.5220179834        7.4304455331
 Ca         4.4525307042        2.5370372495       -0.0803010724
 Ca         7.5951748663        2.6637171931        5.7687713772
 Ca         5.8792600017        5.2573077107       11.7567766770
 Ca         4.4038533825        2.6355028908        8.5927731888
 Ca         7.4993045403        2.4540111352       13.7987946265
 Ca         6.2067869488        5.2465349433        2.9446378548
  C         4.5863767418        2.5693252997        4.2699746421
  C         7.6532956960        2.8827114469        9.8058941692
  C         6.2856708743        5.2057465357       15.8017009113
  C         4.1115037690        2.3775690422       12.8112645955
  C         7.4391465084        2.5949482741        1.3896689441
  C         5.9468074819        5.1287572179        7.1155575966
  O         5.7241348441        1.9590653227        4.5247763524
  O         8.7574594914        2.1902969304        9.6963184622
  O         7.4907979063        4.6565454984       15.6477794649
  O         4.5686709700        3.8647591763        4.0834605926
  O         7.7483851320        4.1933695412        9.9737105034
  O         6.1694524117        6.5007452873       15.9113923556
  O         7.5169762514        4.1577292399        4.2355387865
  O         6.4784730841        2.3251593241        9.7756991295
  O         5.2402674283        4.4341491438       15.8124756848
  O         7.5542363678        0.5026949511       12.6120788133
  O         6.2265654344        3.1555765757        1.3873047560
  O         4.8915607546        5.8192572757        7.0202961557
  O         4.2102523604        6.2996311164       12.8521041100
  O         7.5364262203        1.3298829671        1.4713776841
  O         5.8542781151        3.7953153478        7.1214802818
  O         5.2521888660        3.0622998070       12.8301133288
  O         8.4927570929        3.3592270492        1.3224381751
  O         7.1365485105        5.6631079510        7.2002752434
     120
 i =      154, E =     -2171.8970441275
 Ca        -0.1482962543       -0.3026473824       -0.0316737789
 Ca         2.8629894403       -0.1793430301        5.5260549506
 Ca         1.4376477731        2.5675762188       11.6284019193
 Ca        -0.3459442688        0.0390841403        8.5348371965
 Ca         2.9471876259       -0.0569828083       13.9061196189
 Ca         1.3346889777        2.5938584401        3.0722427299
  C         0.1781085774        0.0932264694        4.2480612252
  C         2.6024699678        0.1272114013        9.9309451092
  C         1.3762244057        2.1664951579       15.6337206361
  C        -0.1146274646       -0.0311701197       13.3117410888
  C         2.3753315467        0.0065928833        1.4186713730
  C         1.2050544674        2.1278411574        7.0256245134
  O         0.9217353640       -0.8260927928        4.2156638110
  O         3.7959687217       -0.3420978735       10.0862452431
  O         2.3114719077        1.2808056434       15.6995630266
  O        -0.2653936817        1.1788543712        4.2961866606
  O         2.3742640254        1.3848753166        9.8467478362
  O         1.6172628295        3.4219781267       15.4786063905
  O         3.5263330272        1.8928395791        4.1704801398
  O         1.6076207816       -0.7440522202        9.7734057810
  O         0.1092721087        1.7959881110       15.8112512263
  O         2.8957080386       -2.2931629506       12.8115229497
  O         1.3120954255        0.7528625713        1.5068469639
  O        -0.0247078484        2.6602540025        7.0050544875
  O        -0.5299702850        3.6612004265       12.7891982382
  O         2.2040763472       -1.2950613538        1.5218579455
  O         1.2668654563        0.8045141835        6.9765677409
  O         0.7271035623        0.3996980969       12.6063497432
  O         3.5407623569        0.4756226003        1.0961314261
  O         2.1856264680        2.8154031601        7.5649560987
 Ca         3.8437617539       -1.7424549067        0.0830570722
 Ca         6.5691507306       -1.4519622626        5.6654887697
 Ca         5.7619764704        0.6767977636       11.2862620466
 Ca         3.2231869004       -2.2294387929        8.9464301410
 Ca         7.2455482588       -1.1383676569       14.0642527121
 Ca         5.5394292143        0.7305856421        2.6571255929
  C         3.3161438659       -3.3377553606        4.2211253720
  C         6.4220367456       -1.6111431262        9.1601238230
  C         5.4839482302        0.8100014287       15.4300305589
  C         4.1820640285       -2.5335179612       12.6328464312
  C         6.9045513489       -1.3176752744        0.5090598513
  C         5.2253489407        0.6458576006        6.9116090775
  O         5.8647532713       -3.5000223801        4.3017269666
  O         9.3251759818       -3.1659664579        9.9027966532
  O         7.7571225229       -0.1335484822       15.8971776394
  O         3.9478000954       -0.4037119469        3.6759890764
  O         6.6516793807       -0.4442443451        9.5889389371
  O         5.1284079661        1.8920528318       14.9079828966
  O         7.7715195241       -0.4358034289        4.1289577028
  O         5.6511078046       -2.4469350330        9.7639603241
  O         4.7495564625       -0.0759565981       15.9019015893
  O         7.1832044523       -4.0411654891       11.9504261232
  O         5.8094575765       -0.9007557150        1.0362230025
  O         4.3126174142        1.4783078413        6.7140956704
  O         3.8680453357        1.3668786472       12.0505486891
  O         6.7633346011       -4.5165159484        1.3174911769
  O         5.0071606549       -1.9551380914        7.2849658352
  O         4.9827919525       -1.5628660028       12.2491480552
  O         8.0228944257       -1.1658811133        1.0845545489
  O         6.4525230909        0.7353390566        6.9067762262
 Ca        -0.3093388156        3.9417355394       -0.4314453198
 Ca         3.2245638988        4.3301532838        5.8320350292
 Ca         2.5445757747        6.7684540094       11.4868018393
 Ca         0.4034656691        4.1922786343        8.5199001883
 Ca         3.4810396760        4.6551862702       14.2453557698
 Ca         1.9921179012        6.5120210014        2.8539928276
  C        -0.3828396732        5.3368068529        4.2470867525
  C         3.4472959472        4.3656970252       10.1841609834
  C         1.8103233174        6.3392735045       16.4199709616
  C        -0.0894321532        4.9005044358       12.9278679016
  C         3.2171705847        4.2070332262        1.6398550563
  C         2.3113446695        6.6253490330        7.9989443298
  O         1.6481255495        3.0828463248        5.0279690875
  O         4.2296756483        3.5159106760       10.6825848737
  O         2.9268692438        5.9240899470       16.0003214408
  O         0.0775720928        7.3711344133        4.0370458634
  O         3.7938412185        6.8199768432        9.7062145765
  O         1.8999367041        9.6584031999       15.6746020988
  O         3.4680898559        6.8398479644        4.4568559394
  O         2.3255640792        4.1531258814        9.6864545090
  O         0.6885236487        6.1102938539       15.8327261685
  O         3.0971248702        2.6439908382       13.5532335965
  O         0.8824140660        5.2978381833        1.2430352162
  O        -0.5528135881        8.0542714694        7.1846112068
  O         0.1061953380        8.1450619159       13.6220880838
  O         3.4773420712        2.9949129049        1.8227704345
  O         2.1084546615        5.4746203781        7.4746485684
  O         1.1440832913        5.1451446794       13.2828479471
  O         3.9246903100        5.2120840673        1.6842043504
  O         3.0009708399        7.5208958796        7.4300744796
 Ca         4.4522117782        2.5383023784       -0.0832946362
 Ca         7.5953361794        2.6632958456        5.7741028725
 Ca         5.8795689492        5.2593411410       11.7588051179
 Ca         4.4025810392        2.6346507749        8.5958862880
 Ca         7.5014255928        2.4531576312       13.7952161202
 Ca         6.1997628842        5.2475473883        2.9391678261
  C         4.5938358318        2.5739133682        4.2691883056
  C         7.6582096773        2.8854998301        9.8078643630
  C         6.2908599085        5.2066322790       15.8019120882
  C         4.1099489646        2.3755418462       12.8092132885
  C         7.4407699285        2.5962728646        1.3897914207
  C         5.9469990622        5.1286277073        7.1155058636
  O         5.7304843844        1.9590813431        4.5241623664
  O         8.7647008723        2.1985622183        9.6981571717
  O         7.4950555564        4.6560362432       15.6511542830
  O         4.5710776081        3.8692907112        4.0844946647
  O         7.7506273439        4.1958911973        9.9726674903
  O         6.1743830298        6.5010092501       15.9123177449
  O         7.5295509641        4.1683565915        4.2376233203
  O         6.4857815370        2.3288802425        9.7750997630
  O         5.2452648907        4.4368898376       15.8112604700
  O         7.5587475172        0.5028238141       12.6105123197
  O         6.2274165486        3.1556963642        1.3876245644
  O         4.8925671079        5.8193784641        7.0162607873
  O         4.2118653679        6.3048957554       12.8536218439
  O         7.5387278785        1.3314955463        1.4723340607
  O         5.8542165542        3.7943132000        7.1233025298
  O         5.2498866936        3.0614634798       12.8294232494
  O         8.4929619925        3.3621779182        1.3235945834
  O         7.1378273732        5.6605940728        7.1997829738
     120
 i =      155, E =     -2171.9061350028
 Ca        -0.1454045668       -0.3021403637       -0.0329360153
 Ca         2.8629254719       -0.1825455805        5.5220743313
 Ca         1.4398995872        2.5693220821       11.6310417925
 Ca        -0.3435790449        0.0417821814        8.5351988056
 Ca         2.9506183012       -0.0564897481       13.9024351099
 Ca         1.3341779410        2.5955631052        3.0761116945
  C         0.1736169807        0.0921712384        4.2480882376
  C         2.5982446031        0.1285650707        9.9284506647
  C         1.3752256665        2.1622355696       15.6354170951
  C        -0.1140185027       -0.0306266019       13.3251755582
  C         2.3688097399        0.0044281689        1.4196774387
  C         1.2019665594        2.1250830733        7.0222165352
  O         0.9164520782       -0.8280647225        4.2166798250
  O         3.7922772356       -0.3390276348       10.0810406736
  O         2.3087618201        1.2722022905       15.7028007273
  O        -0.2692998144        1.1783500795        4.2960635162
  O         2.3670559314        1.3865687675        9.8431191292
  O         1.6196010667        3.4185147007       15.4810856679
  O         3.5289691533        1.8930081046        4.1726074261
  O         1.6056647607       -0.7454393432        9.7736836640
  O         0.1070120626        1.7954858761       15.8109272900
  O         2.8987713239       -2.2966210304       12.8106893401
  O         1.3079952565        0.7556168662        1.5180158507
  O        -0.0301111986        2.6531649147        7.0046232658
  O        -0.5309272007        3.6655509219       12.7915909628
  O         2.1950825566       -1.2974366694        1.5209575803
  O         1.2670835479        0.8024039225        6.9702719051
  O         0.7173965709        0.3970561449       12.6036126446
  O         3.5336841895        0.4710775901        1.0935860410
  O         2.1781404885        2.8177474506        7.5653322215
 Ca         3.8440501438       -1.7371378307        0.0859182245
 Ca         6.5664336376       -1.4471861447        5.6661040379
 Ca         5.7620950832        0.6790320868       11.2862597875
 Ca         3.2225425731       -2.2350881825        8.9548944683
 Ca         7.2431984569       -1.1349156620       14.0630264060
 Ca         5.5409505189        0.7313148779        2.6550538527
  C         3.3126544381       -3.3518189612        4.2187615362
  C         6.4235341425       -1.6127849479        9.1601692633
  C         5.4877596091        0.8138935664       15.4302868546
  C         4.1826071635       -2.5301552622       12.6242840824
  C         6.9067663063       -1.3190909814        0.5096180344
  C         5.2203993783        0.6436306064        6.9123404480
  O         5.8563292013       -3.4928526941        4.3042284988
  O         9.3332788616       -3.1638622794        9.9036163504
  O         7.7577869995       -0.1304452538       15.8958969876
  O         3.9464830184       -0.4086636528        3.6697133474
  O         6.6532362065       -0.4454287069        9.5896443920
  O         5.1300121371        1.8951184657       14.9093692171
  O         7.7721612200       -0.4387938442        4.1249991797
  O         5.6486640276       -2.4477661438        9.7618862191
  O         4.7555527255       -0.0740298519       15.9026496590
  O         7.1817325719       -4.0345791356       11.9487769099
  O         5.8115886032       -0.9024025125        1.0371361582
  O         4.3093818249        1.4794110772        6.7151140043
  O         3.8631295853        1.3667268873       12.0488434061
  O         6.7632691938       -4.5207684464        1.3167995697
  O         5.0024347378       -1.9537558043        7.2853420628
  O         4.9769957320       -1.5629992647       12.2351206401
  O         8.0249149662       -1.1664931082        1.0848894382
  O         6.4482051071        0.7308061889        6.9030233563
 Ca        -0.3129257610        3.9438640030       -0.4395528063
 Ca         3.2229481140        4.3283373533        5.8342406560
 Ca         2.5433030792        6.7623516890       11.4859746406
 Ca         0.4087371799        4.1883695026        8.5182658393
 Ca         3.4827578558        4.6549618959       14.2434310866
 Ca         1.9949060833        6.5082117044        2.8536608560
  C        -0.3896200536        5.3503792291        4.2476385325
  C         3.4547861346        4.3670051453       10.1831852194
  C         1.8097312580        6.3398521378       16.4198972619
  C        -0.0869105365        4.9004127057       12.9349032410
  C         3.2153410788        4.2035011378        1.6403516474
  C         2.3109377422        6.6275740273        7.9975776046
  O         1.6467421320        3.0780185696        5.0428566102
  O         4.2327155661        3.5152958715       10.6821776983
  O         2.9262897212        5.9242551533       15.9999354384
  O         0.0889622742        7.3850327849        4.0336097884
  O         3.7985674619        6.8200133416        9.7072448677
  O         1.9050237196        9.6637320755       15.6731787356
  O         3.4660511273        6.8353581498        4.4615761791
  O         2.3326289191        4.1569651363        9.6883854182
  O         0.6868554264        6.1087173439       15.8349038239
  O         3.0947447480        2.6410186321       13.5558534165
  O         0.8822974804        5.2936182388        1.2432237497
  O        -0.5588166629        8.0566459523        7.1874381354
  O         0.1069326442        8.1549624132       13.6197832771
  O         3.4772356753        2.9916307331        1.8209180559
  O         2.1070415134        5.4770206608        7.4719930343
  O         1.1377761469        5.1421268041       13.3035569594
  O         3.9184822707        5.2133853229        1.6815354103
  O         3.0020868347        7.5224806563        7.4296379905
 Ca         4.4503553735        2.5401256139       -0.0862937330
 Ca         7.5950963074        2.6614174197        5.7811976622
 Ca         5.8806236933        5.2610765777       11.7613179707
 Ca         4.4017019306        2.6330932552        8.5983753913
 Ca         7.5035103880        2.4529216202       13.7910999206
 Ca         6.1978612898        5.2481475039        2.9364585313
  C         4.5983783630        2.5755581402        4.2689173676
  C         7.6621338209        2.8890375170        9.8081700801
  C         6.2966803820        5.2097149287       15.8026922305
  C         4.1065528143        2.3738240662       12.8089687773
  C         7.4430480633        2.5991507317        1.3896015017
  C         5.9489538231        5.1285118266        7.1146566282
  O         5.7359724382        1.9605978019        4.5228452320
  O         8.7683688127        2.2009028829        9.6966604997
  O         7.4988102014        4.6552913722       15.6534157526
  O         4.5756850353        3.8714077972        4.0867763186
  O         7.7565725940        4.2022319542        9.9714224500
  O         6.1827185701        6.5046285763       15.9149559325
  O         7.5360613483        4.1634654730        4.2377916621
  O         6.4923465657        2.3338578318        9.7762553619
  O         5.2512432098        4.4393063842       15.8101331687
  O         7.5638816603        0.5058263558       12.6087471427
  O         6.2269921881        3.1550196518        1.3869516498
  O         4.8949936821        5.8194785862        7.0126851469
  O         4.2170020979        6.3092492326       12.8564888975
  O         7.5427657271        1.3346453058        1.4731089283
  O         5.8538067681        3.7935869164        7.1251072228
  O         5.2454593954        3.0577155252       12.8286143091
  O         8.4933970339        3.3677808966        1.3252409520
  O         7.1410451950        5.6585717138        7.1983317927
     120
 i =      156, E =     -2171.9158245651
 Ca        -0.1441519671       -0.3023702579       -0.0352365767
 Ca         2.8621694657       -0.1851671431        5.5195203609
 Ca         1.4420625516        2.5725930722       11.6339228983
 Ca        -0.3420513954        0.0442847134        8.5368585023
 Ca         2.9557537811       -0.0567475619       13.8982508805
 Ca         1.3329592486        2.5978461160        3.0789360752
  C         0.1690664853        0.0917294181        4.2478158600
  C         2.5943681925        0.1291020706        9.9254715410
  C         1.3741757638        2.1579025121       15.6372869150
  C        -0.1156177943       -0.0308995252       13.3333676203
  C         2.3606648879        0.0006817467        1.4205333234
  C         1.1979997066        2.1220002556        7.0185327242
  O         0.9108932606       -0.8286594137        4.2178792825
  O         3.7890258948       -0.3368893749       10.0745896918
  O         2.3055962079        1.2643453007       15.7045607879
  O        -0.2719662502        1.1779423653        4.2966298970
  O         2.3602367121        1.3872142215        9.8415110115
  O         1.6218150921        3.4138259936       15.4832111481
  O         3.5358239181        1.8947448630        4.1678307968
  O         1.6035649774       -0.7474129693        9.7728061536
  O         0.1047863186        1.7938447788       15.8114966460
  O         2.8986540529       -2.3019517826       12.8104372746
  O         1.3051180499        0.7575695603        1.5254052559
  O        -0.0363859372        2.6481111288        7.0044688878
  O        -0.5342141558        3.6681908821       12.7944287315
  O         2.1865487924       -1.2995357786        1.5201833345
  O         1.2673727582        0.7997388238        6.9621096083
  O         0.7102098657        0.3933733074       12.6040272353
  O         3.5285859190        0.4655343422        1.0916681485
  O         2.1694709832        2.8157334859        7.5707008843
 Ca         3.8438399304       -1.7312370142        0.0876426278
 Ca         6.5646343852       -1.4422071737        5.6682744069
 Ca         5.7639821989        0.6810492811       11.2877330207
 Ca         3.2210054907       -2.2399425878        8.9636824035
 Ca         7.2413811806       -1.1310531501       14.0620691446
 Ca         5.5421500669        0.7321389617        2.6521680759
  C         3.3142245258       -3.3665709165        4.2163936969
  C         6.4220655818       -1.6112933201        9.1582980200
  C         5.4902052841        0.8158274020       15.4249766134
  C         4.1799728734       -2.5282525860       12.6137969214
  C         6.9081408104       -1.3176838692        0.5079953929
  C         5.2142728472        0.6416829781        6.9121290762
  O         5.8495553570       -3.4897598802        4.3052286857
  O         9.3423313394       -3.1633377142        9.9034582658
  O         7.7586510155       -0.1261402878       15.8966281808
  O         3.9450628685       -0.4143380439        3.6614755107
  O         6.6534222608       -0.4447412543        9.5914491192
  O         5.1320467638        1.9002790168       14.9120793043
  O         7.7744089856       -0.4423982019        4.1227750517
  O         5.6456119859       -2.4474970949        9.7566424748
  O         4.7616599214       -0.0724059093       15.9039509903
  O         7.1861991752       -4.0349065203       11.9424234541
  O         5.8129201602       -0.9021284501        1.0375953997
  O         4.3048595301        1.4807193305        6.7153119858
  O         3.8586778609        1.3650376334       12.0455100958
  O         6.7635651772       -4.5237353300        1.3175226865
  O         4.9988643528       -1.9532536173        7.2850754015
  O         4.9719158012       -1.5699255206       12.2196095727
  O         8.0261433618       -1.1655115962        1.0853737005
  O         6.4419342000        0.7247887851        6.9019828243
 Ca        -0.3165387443        3.9441825225       -0.4475872291
 Ca         3.2209478312        4.3268694147        5.8375920767
 Ca         2.5432673195        6.7572381699       11.4852897236
 Ca         0.4149024992        4.1829447697        8.5174246882
 Ca         3.4846519267        4.6561220554       14.2394915674
 Ca         1.9995625197        6.5032355875        2.8523760249
  C        -0.3954694465        5.3631543135        4.2463328070
  C         3.4591250495        4.3681889018       10.1902381758
  C         1.8100194388        6.3384911024       16.4203561052
  C        -0.0868920160        4.8986789754       12.9429158850
  C         3.2133723915        4.1986778397        1.6407593659
  C         2.3130823874        6.6276396860        7.9980481936
  O         1.6457040323        3.0676699966        5.0547656507
  O         4.2383985068        3.5134079473       10.6806808181
  O         2.9270595779        5.9233961544       15.9993377729
  O         0.0894111087        7.3885906473        4.0277325129
  O         3.8046096464        6.8194072358        9.7058726112
  O         1.9104439107        9.6702039409       15.6717574635
  O         3.4623599020        6.8296921867        4.4659071897
  O         2.3410430605        4.1611858603        9.6877284574
  O         0.6856675058        6.1060766827       15.8368572713
  O         3.0941578062        2.6391486693       13.5558446982
  O         0.8829927931        5.2893265806        1.2445508645
  O        -0.5637374745        8.0579873880        7.1871764183
  O         0.1109647837        8.1601979243       13.6261086678
  O         3.4778485108        2.9881133336        1.8218595191
  O         2.1066067314        5.4775482446        7.4687683297
  O         1.1275369638        5.1416961749       13.3216024444
  O         3.9138296306        5.2121464673        1.6847457800
  O         3.0047666273        7.5220615447        7.4288434432
 Ca         4.4495476355        2.5417142760       -0.0901044242
 Ca         7.5955304385        2.6603797587        5.7883536424
 Ca         5.8810821740        5.2633971363       11.7642727646
 Ca         4.4002812828        2.6320494588        8.6020954851
 Ca         7.5059203865        2.4520662786       13.7864331980
 Ca         6.1926664917        5.2493404805        2.9312669405
  C         4.6062280864        2.5798190767        4.2683960252
  C         7.6690251815        2.8933715493        9.8078828714
  C         6.3028942336        5.2114647325       15.8033374340
  C         4.1031337084        2.3717577179       12.8075936728
  C         7.4450509145        2.6011036253        1.3897441240
  C         5.9502314042        5.1283218762        7.1141204621
  O         5.7425942274        1.9609474803        4.5216952021
  O         8.7748973316        2.2062964575        9.6971011344
  O         7.5045799382        4.6547485580       15.6574684482
  O         4.5797218571        3.8750992167        4.0884320088
  O         7.7601423384        4.2061518914        9.9705518553
  O         6.1901470979        6.5059989482       15.9172897809
  O         7.5450460498        4.1649276269        4.2385503822
  O         6.4999291279        2.3383587091        9.7766629054
  O         5.2569473089        4.4423942659       15.8084137519
  O         7.5692922757        0.5074464006       12.6069445366
  O         6.2273730425        3.1548381293        1.3873368019
  O         4.8968959173        5.8197269132        7.0080865681
  O         4.2204842780        6.3141387554       12.8593997198
  O         7.5455844071        1.3368998368        1.4741668836
  O         5.8535246108        3.7924822734        7.1270769903
  O         5.2420438650        3.0554292663       12.8276266458
  O         8.4939277915        3.3714991038        1.3266948688
  O         7.1429784405        5.6561129610        7.1968918757
     120
 i =      157, E =     -2171.9253833517
 Ca        -0.1425129428       -0.3021333949       -0.0376056150
 Ca         2.8614088075       -0.1877150506        5.5165192642
 Ca         1.4444621905        2.5757996266       11.6370878750
 Ca        -0.3399490270        0.0468737110        8.5384405296
 Ca         2.9611308601       -0.0568566147       13.8940425880
 Ca         1.3319939070        2.5998570926        3.0821772412
  C         0.1637316443        0.0911583984        4.2476169674
  C         2.5902359393        0.1299474399        9.9223219388
  C         1.3735864399        2.1533715508       15.6392980189
  C        -0.1170484477       -0.0312560281       13.3436372576
  C         2.3568464387       -0.0011874722        1.4214630391
  C         1.1944560841        2.1195945687        7.0140419987
  O         0.9046267313       -0.8296859107        4.2186703875
  O         3.7856498456       -0.3342383319       10.0674468176
  O         2.3017695945        1.2556826097       15.7070635285
  O        -0.2752911124        1.1779229511        4.2969272852
  O         2.3529023533        1.3877593665        9.8394756971
  O         1.6240677056        3.4093150246       15.4857502094
  O         3.5410309698        1.8962122690        4.1658209255
  O         1.6013672540       -0.7492328934        9.7722689242
  O         0.1028701857        1.7925597356       15.8116905875
  O         2.8995753819       -2.3070330958       12.8099929648
  O         1.3022018869        0.7600601115        1.5341326101
  O        -0.0429099668        2.6421742046        7.0042989869
  O        -0.5370129639        3.6710484398       12.7974084878
  O         2.1774889497       -1.3019205029        1.5195426903
  O         1.2679650690        0.7979688062        6.9537897450
  O         0.7022209323        0.3896265117       12.6035056330
  O         3.5224504744        0.4606671373        1.0899488629
  O         2.1609277843        2.8150731295        7.5740386996
 Ca         3.8440031644       -1.7252983346        0.0895468763
 Ca         6.5632324964       -1.4376200756        5.6700279488
 Ca         5.7652799141        0.6829889215       11.2891410562
 Ca         3.2202031620       -2.2454543039        8.9720511452
 Ca         7.2395347228       -1.1278041806       14.0607113398
 Ca         5.5429821517        0.7324096869        2.6495522091
  C         3.3158500801       -3.3776647555        4.2135750306
  C         6.4214109918       -1.6101539143        9.1567867500
  C         5.4930853907        0.8179562795       15.4210634130
  C         4.1789397693       -2.5260659732       12.6041019706
  C         6.9100761614       -1.3171228914        0.5071440384
  C         5.2075741146        0.6397486580        6.9120803989
  O         5.8428842820       -3.4856769256        4.3065309128
  O         9.3508886544       -3.1631005971        9.9035802163
  O         7.7593605163       -0.1221610735       15.8963851702
  O         3.9424489469       -0.4202894655        3.6534956324
  O         6.6541037948       -0.4444740703        9.5929844173
  O         5.1343774643        1.9050498287       14.9151069124
  O         7.7764632229       -0.4461630356        4.1203075060
  O         5.6439738973       -2.4476313368        9.7517154469
  O         4.7680974638       -0.0707480113       15.9041594287
  O         7.1882731952       -4.0333283198       11.9367101527
  O         5.8145057039       -0.9026230924        1.0383003627
  O         4.3008310928        1.4821689880        6.7152734771
  O         3.8542440785        1.3636291406       12.0435181013
  O         6.7637306920       -4.5274010941        1.3181625651
  O         4.9952651349       -1.9513325133        7.2847021584
  O         4.9660705089       -1.5756738735       12.2025232893
  O         8.0276048712       -1.1651985198        1.0857433173
  O         6.4355227866        0.7190934410        6.9004423887
 Ca        -0.3199680994        3.9455287525       -0.4555191612
 Ca         3.2186966849        4.3250631528        5.8405149152
 Ca         2.5423743301        6.7522645388       11.4847369818
 Ca         0.4212405899        4.1777147048        8.5163750374
 Ca         3.4862758571        4.6568280931       14.2359311309
 Ca         2.0036077256        6.4989007495        2.8511945350
  C        -0.4001361321        5.3760949476        4.2456802109
  C         3.4649313691        4.3693358053       10.1959121152
  C         1.8098712234        6.3382894169       16.4205671740
  C        -0.0862982470        4.8978740163       12.9514897026
  C         3.2113346309        4.1950554513        1.6410498797
  C         2.3147184365        6.6274794821        7.9978710109
  O         1.6445314459        3.0578774582        5.0694703536
  O         4.2440451602        3.5111037018       10.6797409554
  O         2.9271470904        5.9230299507       15.9983428564
  O         0.0930819368        7.3952387135        4.0225392258
  O         3.8092720233        6.8186592900        9.7053718907
  O         1.9156845610        9.6764432102       15.6704479539
  O         3.4591157995        6.8229566860        4.4701693911
  O         2.3499554923        4.1665967463        9.6858303895
  O         0.6841106969        6.1042770686       15.8396955448
  O         3.0926597041        2.6370138514       13.5564020024
  O         0.8831913425        5.2854406314        1.2454298090
  O        -0.5679581167        8.0599163599        7.1884085569
  O         0.1147667758        8.1678598774       13.6303401250
  O         3.4781819418        2.9847359656        1.8217448938
  O         2.1056977408        5.4786826897        7.4648876710
  O         1.1173935838        5.1413559354       13.3417154898
  O         3.9087867390        5.2113958176        1.6856907044
  O         3.0065696061        7.5223542671        7.4285960532
 Ca         4.4482195103        2.5434941264       -0.0940456236
 Ca         7.5953232823        2.6587719769        5.7961929656
 Ca         5.8813826152        5.2656407082       11.7670702535
 Ca         4.3988174228        2.6304583284        8.6055199663
 Ca         7.5081146963        2.4510054435       13.7820000111
 Ca         6.1877461561        5.2497333945        2.9263953052
  C         4.6124968960        2.5825867225        4.2677707879
  C         7.6754974037        2.8975779288        9.8079382080
  C         6.3088862205        5.2130709891       15.8040595050
  C         4.0995706088        2.3696486801       12.8065064110
  C         7.4470832511        2.6035934965        1.3898771770
  C         5.9518743325        5.1278711394        7.1134232156
  O         5.7485409376        1.9620313210        4.5203049115
  O         8.7808412329        2.2102508270        9.6973904385
  O         7.5103286837        4.6542998198       15.6615176181
  O         4.5841994127        3.8782715932        4.0904970786
  O         7.7642019858        4.2109948403        9.9704913301
  O         6.1978448839        6.5072906620       15.9193079972
  O         7.5530564360        4.1630550217        4.2387700006
  O         6.5066610914        2.3425266364        9.7774499864
  O         5.2622119989        4.4452966834       15.8068457572
  O         7.5745610818        0.5101446871       12.6053861581
  O         6.2275522958        3.1548251751        1.3875500736
  O         4.8992270484        5.8197825849        7.0036560971
  O         4.2245690495        6.3182269002       12.8627588976
  O         7.5484989949        1.3396246226        1.4752374492
  O         5.8532588390        3.7912360667        7.1291200656
  O         5.2385159290        3.0525168098       12.8267565830
  O         8.4944186511        3.3757402358        1.3281502484
  O         7.1450388446        5.6536338144        7.1956496055
     120
 i =      158, E =     -2171.9348201184
 Ca        -0.1411803367       -0.3018620652       -0.0404467591
 Ca         2.8603529927       -0.1898837091        5.5139832047
 Ca         1.4468244564        2.5794941573       11.6403063709
 Ca        -0.3377522547        0.0494650994        8.5405161908
 Ca         2.9671674692       -0.0571991741       13.8898527195
 Ca         1.3308163768        2.6018626778        3.0848859073
  C         0.1580641414        0.0905820163        4.2473891257
  C         2.5862953919        0.1303580854        9.9189279001
  C         1.3731417043        2.1490815321       15.6415200876
  C        -0.1195192138       -0.0320694636       13.3522308013
  C         2.3505806216       -0.0022648087        1.4222335907
  C         1.1908828495        2.1174512105        7.0091170927
  O         0.8984182039       -0.8303062710        4.2193179620
  O         3.7825457348       -0.3318482415       10.0599094743
  O         2.2973293259        1.2485183821       15.7085168062
  O        -0.2782938957        1.1782819836        4.2973675166
  O         2.3456705690        1.3877301311        9.8382328944
  O         1.6262749670        3.4045554958       15.4882457047
  O         3.5468321723        1.8979440971        4.1619918838
  O         1.5990840135       -0.7511456636        9.7716426111
  O         0.1012608174        1.7910443491       15.8119422848
  O         2.8994226358       -2.3127298923       12.8094929065
  O         1.3001290034        0.7618225684        1.5415208542
  O        -0.0500095650        2.6370307022        7.0045200122
  O        -0.5404743658        3.6731341537       12.8007314643
  O         2.1686844870       -1.3042163505        1.5191608593
  O         1.2686568256        0.7963445034        6.9445053628
  O         0.6959208574        0.3857812936       12.6041749185
  O         3.5176554550        0.4556737580        1.0889996026
  O         2.1522738356        2.8129342680        7.5787427321
 Ca         3.8441994508       -1.7194317983        0.0908230758
 Ca         6.5625602946       -1.4334857579        5.6720804579
 Ca         5.7668611040        0.6847468934       11.2911041507
 Ca         3.2198948346       -2.2507454199        8.9801758580
 Ca         7.2376099964       -1.1250450540       14.0592893961
 Ca         5.5436941202        0.7326694304        2.6465276875
  C         3.3193311574       -3.3862545738        4.2105994920
  C         6.4204153573       -1.6085562427        9.1551990757
  C         5.4957401123        0.8193214128       15.4150787708
  C         4.1772062256       -2.5243120724       12.5943310521
  C         6.9120134197       -1.3161170472        0.5059402042
  C         5.2007298563        0.6377786571        6.9122281857
  O         5.8374022434       -3.4831347194        4.3074015262
  O         9.3598065385       -3.1633655556        9.9036667824
  O         7.7599615847       -0.1178868995       15.8964481705
  O         3.9397717831       -0.4263955370        3.6456619347
  O         6.6544986170       -0.4439977854        9.5947462763
  O         5.1368724317        1.9104254590       14.9193962608
  O         7.7782985026       -0.4506952889        4.1183681257
  O         5.6428899080       -2.4480046302        9.7459577852
  O         4.7756718549       -0.0690532357       15.9043789208
  O         7.1921607678       -4.0339199225       11.9280163035
  O         5.8158934550       -0.9028483528        1.0390334566
  O         4.2967196290        1.4835192674        6.7150703191
  O         3.8502731290        1.3618660855       12.0419435611
  O         6.7640386874       -4.5309646435        1.3193715900
  O         4.9919889577       -1.9492089069        7.2836023747
  O         4.9606469428       -1.5836541911       12.1838345999
  O         8.0290161131       -1.1647936960        1.0864146353
  O         6.4292511374        0.7134784618        6.8998712947
 Ca        -0.3230964684        3.9468483578       -0.4632697754
 Ca         3.2166196997        4.3235341901        5.8439282321
 Ca         2.5412681912        6.7478030775       11.4844627123
 Ca         0.4278312774        4.1722011330        8.5158053471
 Ca         3.4875992808        4.6578143593       14.2317645496
 Ca         2.0080674360        6.4946747641        2.8498099464
  C        -0.4033127326        5.3883061514        4.2445934760
  C         3.4693373758        4.3703570082       10.2042456358
  C         1.8097866743        6.3382711363       16.4204534376
  C        -0.0864934640        4.8966437449       12.9603705736
  C         3.2091936852        4.1909798438        1.6411268757
  C         2.3167558648        6.6275055104        7.9977854139
  O         1.6408611875        3.0466425107        5.0829029533
  O         4.2512912840        3.5077706087       10.6782861594
  O         2.9273308198        5.9229062698       15.9973400460
  O         0.0932131955        7.3973180903        4.0168202149
  O         3.8137125632        6.8174435341        9.7046292505
  O         1.9204643543        9.6825475376       15.6692615789
  O         3.4548412685        6.8162827574        4.4735632258
  O         2.3580461221        4.1719068564        9.6815774344
  O         0.6823674324        6.1027140247       15.8427451875
  O         3.0912491712        2.6351863390       13.5561835415
  O         0.8832010937        5.2819582346        1.2468099765
  O        -0.5717176247        8.0610898379        7.1889626236
  O         0.1203692253        8.1725683666       13.6368380126
  O         3.4786918757        2.9817555496        1.8220828529
  O         2.1049846030        5.4795074741        7.4607353414
  O         1.1064683823        5.1427265197       13.3593141763
  O         3.9045795880        5.2100483341        1.6880466035
  O         3.0088212369        7.5224134578        7.4279251941
 Ca         4.4470810641        2.5452776287       -0.0984160952
 Ca         7.5949335073        2.6572472672        5.8044044079
 Ca         5.8812680123        5.2678750924       11.7698038661
 Ca         4.3971341882        2.6289275505        8.6094156004
 Ca         7.5101242292        2.4496682782       13.7776526433
 Ca         6.1817780805        5.2498569808        2.9207501460
  C         4.6191884324        2.5856411658        4.2669985341
  C         7.6816042661        2.9010130879        9.8080299054
  C         6.3150308919        5.2136708822       15.8047492332
  C         4.0963920738        2.3680506370       12.8054519571
  C         7.4488841637        2.6058429369        1.3901666203
  C         5.9534265966        5.1272297621        7.1127057886
  O         5.7545339935        1.9630545464        4.5186887011
  O         8.7879252922        2.2150071190        9.6981894272
  O         7.5163446819        4.6546437555       15.6659446704
  O         4.5884463995        3.8816791080        4.0925933169
  O         7.7675670995        4.2162899961        9.9717773655
  O         6.2051128369        6.5072131406       15.9208848090
  O         7.5610983404        4.1622066498        4.2388999287
  O         6.5134141139        2.3458665835        9.7780190915
  O         5.2669932837        4.4483677106       15.8052247471
  O         7.5796989762        0.5127305194       12.6037805284
  O         6.2277975805        3.1550755392        1.3882472860
  O         4.9012760283        5.8195934571        6.9992281262
  O         4.2277790293        6.3219261686       12.8662739333
  O         7.5505488216        1.3420925440        1.4763137531
  O         5.8529534139        3.7897041334        7.1311034711
  O         5.2354827831        3.0500385777       12.8257171790
  O         8.4948382045        3.3793572581        1.3294639302
  O         7.1462652969        5.6511598879        7.1942768465
     120
 i =      159, E =     -2171.9445937913
 Ca        -0.1398733366       -0.3015811134       -0.0435451602
 Ca         2.8591793538       -0.1918660959        5.5114396410
 Ca         1.4491341704        2.5829419000       11.6435834696
 Ca        -0.3354878615        0.0520485968        8.5426475459
 Ca         2.9732198825       -0.0574953625       13.8856219624
 Ca         1.3295559901        2.6038584840        3.0879684480
  C         0.1520589723        0.0900654985        4.2472043494
  C         2.5822361845        0.1308106324        9.9154747372
  C         1.3725405103        2.1450287577       15.6437247580
  C        -0.1218327931       -0.0329809767       13.3607742003
  C         2.3433772291       -0.0039560850        1.4234769551
  C         1.1874415815        2.1155745489        7.0034734303
  O         0.8919346734       -0.8311250212        4.2197693893
  O         3.7793655384       -0.3294793184       10.0524147465
  O         2.2926380504        1.2413326046       15.7096990437
  O        -0.2814849481        1.1789657387        4.2977708687
  O         2.3384482748        1.3879686607        9.8372657107
  O         1.6284970126        3.4000215235       15.4911098408
  O         3.5523521727        1.8996995812        4.1593045087
  O         1.5968372479       -0.7530424537        9.7711059925
  O         0.0997645350        1.7896181063       15.8122381406
  O         2.8991403533       -2.3188332154       12.8087555089
  O         1.2977711513        0.7635534246        1.5491782564
  O        -0.0573455564        2.6317233192        7.0048498046
  O        -0.5441517060        3.6751746202       12.8044746815
  O         2.1595750545       -1.3062486633        1.5189359963
  O         1.2693545116        0.7946157089        6.9354837471
  O         0.6893304144        0.3820851274       12.6052374964
  O         3.5124894294        0.4507697150        1.0886366273
  O         2.1438807756        2.8109263749        7.5821722514
 Ca         3.8443708406       -1.7135144068        0.0918891809
 Ca         6.5620623895       -1.4295369636        5.6741437503
 Ca         5.7684090310        0.6864430997       11.2932661882
 Ca         3.2196967470       -2.2562085206        8.9882057687
 Ca         7.2358448350       -1.1222060187       14.0578558735
 Ca         5.5443839916        0.7330903318        2.6432678885
  C         3.3226164387       -3.3922823503        4.2072331736
  C         6.4198535799       -1.6073139652        9.1536759816
  C         5.4989627184        0.8209465789       15.4088989797
  C         4.1754952576       -2.5225743541       12.5849531662
  C         6.9138707063       -1.3150869435        0.5048012160
  C         5.1940692989        0.6358020703        6.9127587446
  O         5.8324890027       -3.4809313344        4.3082282426
  O         9.3690169372       -3.1632850283        9.9043586561
  O         7.7607286349       -0.1135248970       15.8965936558
  O         3.9366376376       -0.4318885587        3.6380706655
  O         6.6548081615       -0.4437320869        9.5963881547
  O         5.1390501028        1.9161479920       14.9237123837
  O         7.7799221879       -0.4561576411        4.1163620314
  O         5.6420457757       -2.4486631352        9.7401597824
  O         4.7841898564       -0.0667844491       15.9055992387
  O         7.1970858657       -4.0338087002       11.9183346685
  O         5.8174323137       -0.9030825062        1.0396183379
  O         4.2927928729        1.4848160180        6.7147507259
  O         3.8464318986        1.3600893044       12.0406451537
  O         6.7641764184       -4.5348408032        1.3203960478
  O         4.9883360855       -1.9469117528        7.2819182306
  O         4.9549317859       -1.5913755039       12.1657892402
  O         8.0303995167       -1.1643697260        1.0870524618
  O         6.4237305990        0.7085717095        6.8991653903
 Ca        -0.3261594101        3.9482070302       -0.4709352878
 Ca         3.2148128008        4.3219200523        5.8475157488
 Ca         2.5402980706        6.7436259328       11.4841289734
 Ca         0.4344482673        4.1667334847        8.5154533856
 Ca         3.4888111312        4.6588093682       14.2275950604
 Ca         2.0124916505        6.4904731474        2.8483614044
  C        -0.4045872750        5.4005258707        4.2437074023
  C         3.4738375770        4.3711672207       10.2121856407
  C         1.8098589962        6.3382479038       16.4201479079
  C        -0.0868620383        4.8953174327       12.9687134491
  C         3.2070560159        4.1873462254        1.6411023222
  C         2.3186124750        6.6279305087        7.9975102409
  O         1.6373186628        3.0361572354        5.0965040068
  O         4.2597402968        3.5040226761       10.6763510817
  O         2.9274872858        5.9228243440       15.9963776157
  O         0.0931263016        7.4004912453        4.0117151579
  O         3.8181527854        6.8161172080        9.7043504422
  O         1.9249206467        9.6885473435       15.6680516108
  O         3.4509428906        6.8101003162        4.4761264839
  O         2.3660559231        4.1767962703        9.6768381170
  O         0.6805231502        6.1013003584       15.8462323226
  O         3.0896275896        2.6335719544       13.5559748713
  O         0.8828459121        5.2784419625        1.2482324449
  O        -0.5755109238        8.0621349146        7.1897249507
  O         0.1256349845        8.1781383019       13.6418888086
  O         3.4795302260        2.9787634309        1.8224450411
  O         2.1044108664        5.4807583822        7.4567549280
  O         1.0953629448        5.1460280927       13.3788677805
  O         3.9005230633        5.2088204464        1.6888981913
  O         3.0114105959        7.5224634198        7.4270991242
 Ca         4.4459249731        2.5471311330       -0.1028802559
 Ca         7.5944965145        2.6556500492        5.8129457364
 Ca         5.8809588206        5.2701069874       11.7724902785
 Ca         4.3953548318        2.6273666517        8.6131948906
 Ca         7.5119994297        2.4481404367       13.7733413088
 Ca         6.1759794096        5.2496936335        2.9151655212
  C         4.6252775005        2.5880411918        4.2661265548
  C         7.6875024985        2.9046640749        9.8083253723
  C         6.3211439173        5.2142216780       15.8055551555
  C         4.0934425449        2.3665038539       12.8045167075
  C         7.4505733278        2.6081807670        1.3905348024
  C         5.9549240985        5.1264123670        7.1117984783
  O         5.7598229429        1.9641285916        4.5170477781
  O         8.7948742931        2.2194089365        9.6985629418
  O         7.5223133179        4.6553147436       15.6701603085
  O         4.5929235858        3.8847583376        4.0947300826
  O         7.7719508389        4.2225593504        9.9739478500
  O         6.2125878041        6.5071511409       15.9224679827
  O         7.5681332999        4.1597142014        4.2386796322
  O         6.5199737253        2.3486645633        9.7785756069
  O         5.2717206663        4.4515011040       15.8036611220
  O         7.5842841908        0.5156429517       12.6024782147
  O         6.2279937738        3.1554987056        1.3890001628
  O         4.9035313508        5.8192993568        6.9951720098
  O         4.2304174107        6.3250258542       12.8702607725
  O         7.5524470433        1.3446604819        1.4773760899
  O         5.8526831241        3.7881140136        7.1330022745
  O         5.2323720986        3.0476946940       12.8246475936
  O         8.4952206925        3.3829489368        1.3305440443
  O         7.1474638685        5.6490511427        7.1929576380
     120
 i =      160, E =     -2171.9544569749
 Ca        -0.1385819374       -0.3010511146       -0.0468570927
 Ca         2.8577638645       -0.1935391243        5.5090230434
 Ca         1.4515174685        2.5865557054       11.6470366567
 Ca        -0.3329071457        0.0545359669        8.5448770987
 Ca         2.9797384409       -0.0578489402       13.8813527223
 Ca         1.3283917731        2.6054756599        3.0909787184
  C         0.1454315502        0.0895861263        4.2470255392
  C         2.5781716470        0.1312943822        9.9119578353
  C         1.3719252800        2.1410401255       15.6459538633
  C        -0.1238148675       -0.0339129695       13.3691827172
  C         2.3366805371       -0.0057778754        1.4252168419
  C         1.1841076618        2.1142956332        6.9970958597
  O         0.8851897594       -0.8320039731        4.2199025630
  O         3.7762364988       -0.3270468544       10.0443542958
  O         2.2884508812        1.2345676332       15.7109604367
  O        -0.2848762982        1.1801301262        4.2982063606
  O         2.3312612482        1.3880556607        9.8363738167
  O         1.6304797313        3.3955224533       15.4944175655
  O         3.5574126012        1.9016453806        4.1573319725
  O         1.5946572993       -0.7549019527        9.7707227732
  O         0.0984086871        1.7883777882       15.8123962418
  O         2.8986141755       -2.3248184703       12.8076880867
  O         1.2954265870        0.7653945455        1.5572346146
  O        -0.0649140675        2.6260647533        7.0050640721
  O        -0.5476126938        3.6770247597       12.8085017433
  O         2.1503706494       -1.3084438107        1.5188720051
  O         1.2702002686        0.7932830956        6.9268250056
  O         0.6826171141        0.3783120537       12.6066861858
  O         3.5066399038        0.4460112861        1.0886165734
  O         2.1352247975        2.8094927134        7.5846700608
 Ca         3.8447034607       -1.7076661432        0.0927658009
 Ca         6.5622069327       -1.4262294537        5.6760133175
 Ca         5.7695486576        0.6879676692       11.2955903296
 Ca         3.2200716877       -2.2619722879        8.9957850015
 Ca         7.2344970604       -1.1201981809       14.0561590429
 Ca         5.5446430904        0.7330028526        2.6401889134
  C         3.3260089810       -3.3964695418        4.2036585180
  C         6.4198521851       -1.6062150241        9.1523502227
  C         5.5026135632        0.8223523623       15.4029928748
  C         4.1739625028       -2.5211798194       12.5759438423
  C         6.9159217599       -1.3144471273        0.5039437268
  C         5.1873424134        0.6338780023        6.9135101576
  O         5.8277486363       -3.4784715210        4.3088995644
  O         9.3775761694       -3.1628288551        9.9053497923
  O         7.7612796845       -0.1098174340       15.8964334648
  O         3.9316891829       -0.4376772698        3.6301480418
  O         6.6552124007       -0.4435335360        9.5979183342
  O         5.1410601426        1.9222659146       14.9283909341
  O         7.7824605270       -0.4624246795        4.1145475184
  O         5.6421012313       -2.4496229558        9.7338921717
  O         4.7925291577       -0.0643166933       15.9078523337
  O         7.2035538562       -4.0332684696       11.9091185482
  O         5.8191912363       -0.9036680209        1.0402289174
  O         4.2891764175        1.4861811810        6.7141747041
  O         3.8433790212        1.3580064384       12.0404248982
  O         6.7642574978       -4.5387152477        1.3214621307
  O         4.9852948439       -1.9438373442        7.2797068346
  O         4.9493566515       -1.5995329611       12.1475833121
  O         8.0317677019       -1.1643281645        1.0877003036
  O         6.4187244866        0.7038547776        6.8987455172
 Ca        -0.3288977465        3.9500767728       -0.4781375269
 Ca         3.2128208311        4.3201477642        5.8508820593
 Ca         2.5387631596        6.7402006282       11.4840337619
 Ca         0.4411647215        4.1614181446        8.5152264806
 Ca         3.4896278771        4.6595719903       14.2234852330
 Ca         2.0165174507        6.4868978771        2.8468409526
  C        -0.4043965701        5.4122033365        4.2429581968
  C         3.4784194963        4.3719137915       10.2204854218
  C         1.8099225485        6.3387237280       16.4197427846
  C        -0.0872384658        4.8942789088       12.9770589851
  C         3.2049020862        4.1842107728        1.6408728824
  C         2.3204111043        6.6281839701        7.9969529215
  O         1.6328171609        3.0262909968        5.1098700619
  O         4.2686779408        3.5009317304       10.6728984721
  O         2.9273094202        5.9229279371       15.9951840670
  O         0.0939115805        7.4040342920        4.0068721345
  O         3.8214528817        6.8146942320        9.7046176331
  O         1.9291254495        9.6939053937       15.6668367035
  O         3.4470130631        6.8036889903        4.4784001103
  O         2.3738799952        4.1816381630        9.6715553829
  O         0.6785504425        6.1003771303       15.8504205960
  O         3.0875242875        2.6323811818       13.5553372058
  O         0.8826615253        5.2754702233        1.2497392742
  O        -0.5787659491        8.0634475535        7.1913862832
  O         0.1300264210        8.1845841660       13.6467045174
  O         3.4803292063        2.9760010466        1.8225087738
  O         2.1036930836        5.4824268004        7.4523868376
  O         1.0842063988        5.1478698498       13.3999505506
  O         3.8965031382        5.2078783447        1.6890287394
  O         3.0135206351        7.5226841812        7.4264386855
 Ca         4.4445581413        2.5490840407       -0.1074433592
 Ca         7.5935449053        2.6538609517        5.8217816737
 Ca         5.8803419972        5.2722621690       11.7749162753
 Ca         4.3933941695        2.6255679341        8.6169458885
 Ca         7.5136163785        2.4463535335       13.7693486263
 Ca         6.1697874683        5.2488900045        2.9095142941
  C         4.6308253203        2.5901555891        4.2652449179
  C         7.6930489695        2.9082321719        9.8088454931
  C         6.3268325078        5.2146038471       15.8063309687
  C         4.0906650991        2.3651253848       12.8038637048
  C         7.4521310420        2.6107226416        1.3909376603
  C         5.9561811423        5.1253105017        7.1108630802
  O         5.7646178368        1.9654420096        4.5150893509
  O         8.8013224598        2.2236085589        9.6990847611
  O         7.5279101310        4.6557224994       15.6742824390
  O         4.5974557204        3.8876931068        4.0970794799
  O         7.7765738681        4.2292378903        9.9762147860
  O         6.2200913165        6.5072997046       15.9237212809
  O         7.5752637994        4.1562130964        4.2382600714
  O         6.5259206723        2.3508336950        9.7790209461
  O         5.2759217947        4.4544103080       15.8022876926
  O         7.5884906158        0.5190943737       12.6015098349
  O         6.2281082266        3.1561487399        1.3898547216
  O         4.9058011909        5.8186174222        6.9914636148
  O         4.2327544595        6.3276624253       12.8748546081
  O         7.5540404830        1.3475245463        1.4783745148
  O         5.8524478301        3.7864198566        7.1348131148
  O         5.2295729860        3.0453453210       12.8235536601
  O         8.4956305839        3.3865786131        1.3314936024
  O         7.1486484352        5.6470902831        7.1919026054
     120
 i =      161, E =     -2171.9644539233
 Ca        -0.1376194098       -0.3005176017       -0.0505357141
 Ca         2.8560448922       -0.1948595129        5.5070864557
 Ca         1.4538498509        2.5904492230       11.6506106907
 Ca        -0.3303665847        0.0568151849        8.5473777405
 Ca         2.9867261607       -0.0583505546       13.8770486970
 Ca         1.3271391262        2.6067835916        3.0935921149
  C         0.1384261235        0.0893176426        4.2468317403
  C         2.5741746863        0.1315553355        9.9084036275
  C         1.3712409040        2.1370606309       15.6482324372
  C        -0.1259446570       -0.0350010133       13.3763236208
  C         2.3306716810       -0.0076366471        1.4272051936
  C         1.1806093396        2.1133789921        6.9901660778
  O         0.8785110687       -0.8326738445        4.2198289235
  O         3.7733192303       -0.3247297158       10.0358809369
  O         2.2852390068        1.2285412096       15.7120394286
  O        -0.2880888169        1.1816467534        4.2987511100
  O         2.3244043020        1.3880953941        9.8359378060
  O         1.6321887623        3.3907965917       15.4978314076
  O         3.5623791334        1.9037603482        4.1549298707
  O         1.5925114269       -0.7568392136        9.7702482005
  O         0.0970901025        1.7871316859       15.8126536781
  O         2.8973365668       -2.3307017121       12.8063580770
  O         1.2932680286        0.7672054338        1.5651382717
  O        -0.0724218714        2.6206438253        7.0051463002
  O        -0.5512723580        3.6784600560       12.8127825385
  O         2.1411920007       -1.3107172738        1.5189720017
  O         1.2710491140        0.7923164287        6.9183873033
  O         0.6766265386        0.3742694055       12.6089571445
  O         3.5003508868        0.4411855237        1.0887765233
  O         2.1261536979        2.8078914097        7.5872964406
 Ca         3.8449827332       -1.7018627078        0.0932006695
 Ca         6.5629059182       -1.4233535065        5.6779983704
 Ca         5.7706580754        0.6893517530       11.2982655109
 Ca         3.2205950390       -2.2677034846        9.0027904191
 Ca         7.2336960932       -1.1185968280       14.0543461992
 Ca         5.5444578408        0.7326790458        2.6369975752
  C         3.3299933460       -3.3986325462        4.1997273649
  C         6.4202698710       -1.6050254510        9.1509716546
  C         5.5062611700        0.8234892962       15.3964813771
  C         4.1719377083       -2.5203450475       12.5672563866
  C         6.9178043322       -1.3135592181        0.5027735281
  C         5.1805132246        0.6319300334        6.9144364300
  O         5.8239271510       -3.4770849427        4.3092147193
  O         9.3854816294       -3.1621670764        9.9064975982
  O         7.7617890000       -0.1065685911       15.8963086403
  O         3.9264564112       -0.4439604536        3.6205009881
  O         6.6552295486       -0.4433687248        9.5993233479
  O         5.1427893489        1.9290084756       14.9334499964
  O         7.7868020154       -0.4690041043        4.1131829366
  O         5.6421994709       -2.4505105941        9.7267793694
  O         4.7999620339       -0.0617893794       15.9111054959
  O         7.2116146886       -4.0334586147       11.9004676486
  O         5.8209814302       -0.9041339171        1.0407641874
  O         4.2856374515        1.4877650146        6.7132196717
  O         3.8411433923        1.3555265559       12.0404013606
  O         6.7643075081       -4.5424638320        1.3226093834
  O         4.9829002271       -1.9405957008        7.2769227293
  O         4.9448051462       -1.6091467198       12.1279880054
  O         8.0330356603       -1.1641994659        1.0882115396
  O         6.4141850727        0.6991368044        6.8988305242
 Ca        -0.3314078674        3.9518680841       -0.4848296377
 Ca         3.2109210830        4.3183101689        5.8543203236
 Ca         2.5372672717        6.7375686669       11.4841756159
 Ca         0.4479721530        4.1560492984        8.5153985246
 Ca         3.4901561978        4.6603822881       14.2192182556
 Ca         2.0204667336        6.4835587090        2.8450103838
  C        -0.4031841021        5.4229720393        4.2421665956
  C         3.4819520139        4.3725763925       10.2298452720
  C         1.8101575686        6.3390546763       16.4194781452
  C        -0.0880457579        4.8929386110       12.9850899002
  C         3.2026306636        4.1809051763        1.6405431603
  C         2.3224010789        6.6286627882        7.9964911874
  O         1.6275360431        3.0159043629        5.1227923933
  O         4.2776041638        3.4983644031       10.6687255941
  O         2.9269083708        5.9229017763       15.9938035662
  O         0.0932869609        7.4059134266        4.0020767645
  O         3.8240643415        6.8131365451        9.7050778032
  O         1.9330507347        9.6986589840       15.6654957959
  O         3.4423813149        6.7963475481        4.4805454391
  O         2.3819517246        4.1863094033        9.6655608135
  O         0.6767726139        6.0995518604       15.8553044163
  O         3.0854595041        2.6316883032       13.5541153091
  O         0.8825606508        5.2730926047        1.2515211444
  O        -0.5818938753        8.0650759960        7.1937653681
  O         0.1335873764        8.1902321568       13.6536846106
  O         3.4813698407        2.9734539771        1.8228602900
  O         2.1031325925        5.4842926433        7.4479693801
  O         1.0726428354        5.1499614902       13.4192918845
  O         3.8925222775        5.2070997256        1.6897234230
  O         3.0158411701        7.5226014439        7.4258543546
 Ca         4.4432283648        2.5510399314       -0.1121538221
 Ca         7.5923376729        2.6521422762        5.8307682401
 Ca         5.8793051516        5.2744719614       11.7772087427
 Ca         4.3911950376        2.6237308742        8.6208471668
 Ca         7.5150613082        2.4442339076       13.7655626785
 Ca         6.1631648378        5.2476203565        2.9036023406
  C         4.6365996246        2.5925661834        4.2643403834
  C         7.6983566189        2.9115929206        9.8094985134
  C         6.3321658358        5.2147326702       15.8070886218
  C         4.0884077761        2.3638806424       12.8031276139
  C         7.4535233144        2.6133219153        1.3914192340
  C         5.9571430827        5.1239041618        7.1100272275
  O         5.7692128106        1.9668003336        4.5129273694
  O         8.8073802862        2.2278434296        9.7001914030
  O         7.5330895924        4.6560669262       15.6783785830
  O         4.6017899013        3.8906659160        4.0994255256
  O         7.7803847791        4.2353380117        9.9779225672
  O         6.2274964599        6.5075999561       15.9246670142
  O         7.5827087907        4.1524294305        4.2376409427
  O         6.5316672818        2.3524678174        9.7790487355
  O         5.2796011649        4.4571619843       15.8010961083
  O         7.5922777129        0.5228127250       12.6008963372
  O         6.2282816016        3.1571340686        1.3909886546
  O         4.9077881618        5.8175184721        6.9881883452
  O         4.2345434080        6.3301324161       12.8803031644
  O         7.5551059553        1.3505580458        1.4792758288
  O         5.8522797956        3.7845920484        7.1364512516
  O         5.2272165527        3.0432831380       12.8224865726
  O         8.4962574572        3.3898490776        1.3322446487
  O         7.1494982525        5.6451692628        7.1911227340
     120
 i =      162, E =     -2171.9747876572
 Ca        -0.1367717166       -0.3000514518       -0.0544426258
 Ca         2.8541971914       -0.1959972448        5.5052939308
 Ca         1.4561308175        2.5942778642       11.6543297266
 Ca        -0.3279659844        0.0589316781        8.5499498798
 Ca         2.9937232424       -0.0588660022       13.8727016857
 Ca         1.3258414517        2.6078592903        3.0964478740
  C         0.1311683718        0.0891971888        4.2466298131
  C         2.5700813436        0.1318555650        9.9048900928
  C         1.3705206738        2.1328043039       15.6505579892
  C        -0.1280790847       -0.0361950408       13.3833252075
  C         2.3245361738       -0.0095557855        1.4295932530
  C         1.1770299094        2.1127927357        6.9826377046
  O         0.8716903981       -0.8334058430        4.2197704390
  O         3.7705721274       -0.3222295174       10.0271275377
  O         2.2830293039        1.2226058493       15.7140040393
  O        -0.2912708867        1.1833159837        4.2992864783
  O         2.3177540589        1.3882293909        9.8356880353
  O         1.6336143712        3.3856710694       15.5011385383
  O         3.5671849444        1.9059327615        4.1534418542
  O         1.5903325072       -0.7587785255        9.7696934492
  O         0.0956468350        1.7860591018       15.8130085652
  O         2.8959523604       -2.3362642371       12.8047053454
  O         1.2911266278        0.7691371529        1.5733383795
  O        -0.0796461030        2.6149830261        7.0049875298
  O        -0.5549361871        3.6797938068       12.8172374914
  O         2.1323409182       -1.3128583549        1.5189763777
  O         1.2717099259        0.7917521176        6.9101294470
  O         0.6704235352        0.3699100574       12.6114221743
  O         3.4934985115        0.4368509810        1.0889614536
  O         2.1172217980        2.8066417320        7.5888771138
 Ca         3.8451651321       -1.6961015152        0.0933557567
 Ca         6.5637208656       -1.4205718686        5.6800861684
 Ca         5.7716954780        0.6906554963       11.3011032260
 Ca         3.2209894148       -2.2735856459        9.0093293011
 Ca         7.2333167117       -1.1168301936       14.0525598237
 Ca         5.5439387415        0.7323197775        2.6337214912
  C         3.3336355645       -3.3985298480        4.1951349082
  C         6.4212054207       -1.6039108850        9.1495324751
  C         5.5099961768        0.8247975011       15.3901648880
  C         4.1700562138       -2.5197196652       12.5592901405
  C         6.9194713059       -1.3124547603        0.5013149801
  C         5.1737143781        0.6298606008        6.9154202885
  O         5.8206651869       -3.4766170372        4.3094145651
  O         9.3928156648       -3.1614946709        9.9078885214
  O         7.7624518853       -0.1036828598       15.8961910966
  O         3.9218267636       -0.4500520191        3.6107751678
  O         6.6549996010       -0.4434148130        9.6005620565
  O         5.1444628453        1.9359162112       14.9381597368
  O         7.7929097351       -0.4754556773        4.1117440194
  O         5.6421280587       -2.4510848164        9.7192426674
  O         4.8065677815       -0.0589373703       15.9148917169
  O         7.2198793497       -4.0330492162       11.8937007723
  O         5.8228804352       -0.9046455255        1.0412320472
  O         4.2820930294        1.4897689559        6.7118343980
  O         3.8395378665        1.3528620232       12.0400046450
  O         6.7640572113       -4.5461807152        1.3234415940
  O         4.9808714762       -1.9373414387        7.2740611082
  O         4.9400778504       -1.6191647393       12.1092497552
  O         8.0341323379       -1.1639987044        1.0882886717
  O         6.4098526082        0.6934553966        6.8989802195
 Ca        -0.3339732084        3.9535595776       -0.4911769478
 Ca         3.2092341482        4.3162471999        5.8577240232
 Ca         2.5360742738        6.7353151153       11.4843130964
 Ca         0.4547240782        4.1507467818        8.5158633933
 Ca         3.4905600769        4.6612023286       14.2150832551
 Ca         2.0241816509        6.4802331554        2.8428178828
  C        -0.4011351251        5.4332373259        4.2416918660
  C         3.4854844259        4.3733132985       10.2389632931
  C         1.8105737953        6.3391511533       16.4195404756
  C        -0.0891884093        4.8916398918       12.9924782127
  C         3.2001963442        4.1776755646        1.6402746189
  C         2.3243815298        6.6293220992        7.9961204576
  O         1.6229776413        3.0053764800        5.1361193198
  O         4.2861215562        3.4961555854       10.6650849212
  O         2.9262370269        5.9227374870       15.9921743784
  O         0.0932715118        7.4082512987        3.9980184684
  O         3.8262073866        6.8116290564        9.7058474894
  O         1.9366798498        9.7030262222       15.6638775237
  O         3.4373991337        6.7873061263        4.4830903836
  O         2.3905157248        4.1911452054        9.6589272186
  O         0.6753804403        6.0986809611       15.8609913051
  O         3.0832154977        2.6311722573       13.5530938002
  O         0.8823493622        5.2709370532        1.2531034673
  O        -0.5855648868        8.0679027676        7.1974218633
  O         0.1360608607        8.1976485823       13.6645016530
  O         3.4827113215        2.9708778446        1.8232811828
  O         2.1027309703        5.4866627497        7.4436553528
  O         1.0609552997        5.1518980201       13.4383417016
  O         3.8878036615        5.2067308954        1.6904191789
  O         3.0182932864        7.5222774484        7.4255488839
 Ca         4.4418372490        2.5530416618       -0.1168803692
 Ca         7.5910476714        2.6504187301        5.8399221803
 Ca         5.8780082362        5.2768409783       11.7795390739
 Ca         4.3888455546        2.6218201928        8.6246127251
 Ca         7.5164757376        2.4418396229       13.7618660133
 Ca         6.1570003779        5.2459776501        2.8979000010
  C         4.6420968588        2.5946725448        4.2634847305
  C         7.7033285412        2.9147844276        9.8101680400
  C         6.3370184084        5.2153008613       15.8079265673
  C         4.0865847266        2.3626299677       12.8023372104
  C         7.4549253412        2.6162189715        1.3919351306
  C         5.9576266231        5.1220474999        7.1092187505
  O         5.7737109076        1.9684517968        4.5105244644
  O         8.8123804957        2.2309715478        9.7020778842
  O         7.5375095216        4.6560136869       15.6821586724
  O         4.6061477696        3.8934297227        4.1016195352
  O         7.7837163217        4.2392400542        9.9790336948
  O         6.2353961934        6.5084273451       15.9256015510
  O         7.5897155792        4.1470204238        4.2366855506
  O         6.5371995594        2.3540924940        9.7788093865
  O         5.2830257964        4.4596784069       15.8001604544
  O         7.5956705086        0.5270233247       12.6007231716
  O         6.2284767176        3.1584167960        1.3921865738
  O         4.9097036070        5.8160103398        6.9854936325
  O         4.2365278963        6.3327042559       12.8865191763
  O         7.5559234064        1.3539172971        1.4799978527
  O         5.8522587332        3.7827304233        7.1379170297
  O         5.2250423688        3.0414558454       12.8214528003
  O         8.4973087938        3.3929991964        1.3329052533
  O         7.1504220989        5.6432576912        7.1905694564
     120
 i =      163, E =     -2171.9853646394
 Ca        -0.1359200044       -0.2996525030       -0.0585714567
 Ca         2.8522246434       -0.1969295297        5.5035502799
 Ca         1.4582779677        2.5979714193       11.6580462631
 Ca        -0.3255842839        0.0610540107        8.5526384253
 Ca         3.0003375233       -0.0593974635       13.8684938122
 Ca         1.3244339778        2.6088894312        3.0994365330
  C         0.1239233296        0.0890580065        4.2464315043
  C         2.5660194971        0.1321785555        9.9014666166
  C         1.3698736726        2.1286104930       15.6529466320
  C        -0.1302175458       -0.0374947958       13.3898130215
  C         2.3184754516       -0.0115396008        1.4322010851
  C         1.1736072552        2.1124014031        6.9746458008
  O         0.8648424838       -0.8341743528        4.2198460340
  O         3.7680428080       -0.3195062688       10.0181535808
  O         2.2811295896        1.2166242287       15.7160995086
  O        -0.2943820272        1.1851743142        4.2997293609
  O         2.3113804745        1.3883555573        9.8357814653
  O         1.6351756328        3.3805214855       15.5048297981
  O         3.5718349212        1.9081033295        4.1523639387
  O         1.5881363195       -0.7606332012        9.7692103845
  O         0.0942597747        1.7849797172       15.8134363502
  O         2.8942404007       -2.3415132607       12.8028069494
  O         1.2889411577        0.7710427057        1.5818247737
  O        -0.0867983668        2.6092855936        7.0049282120
  O        -0.5587163950        3.6807553203       12.8217541598
  O         2.1236004622       -1.3147825387        1.5189305000
  O         1.2722291246        0.7913826965        6.9020383258
  O         0.6643078155        0.3657111240       12.6139645959
  O         3.4867985395        0.4328168674        1.0893947628
  O         2.1087806365        2.8053126401        7.5897291116
 Ca         3.8452758823       -1.6904862294        0.0931208165
 Ca         6.5646964464       -1.4179454020        5.6821934671
 Ca         5.7727959527        0.6918602884       11.3040874235
 Ca         3.2214324851       -2.2794146742        9.0155484120
 Ca         7.2329003447       -1.1150013399       14.0508717832
 Ca         5.5434844110        0.7323064134        2.6300498363
  C         3.3371221206       -3.3963402628        4.1900541351
  C         6.4224827895       -1.6030905476        9.1482572490
  C         5.5136180919        0.8259029125       15.3835089407
  C         4.1680715084       -2.5194636769       12.5520531477
  C         6.9210305152       -1.3113781756        0.4998757376
  C         5.1672757115        0.6278632297        6.9164650115
  O         5.8181043676       -3.4767918527        4.3096456389
  O         9.3998560077       -3.1607873841        9.9095852790
  O         7.7631863821       -0.1008601970       15.8962599747
  O         3.9174742339       -0.4564530972        3.6010374860
  O         6.6545847164       -0.4436364491        9.6016454629
  O         5.1462297679        1.9427694019       14.9429513796
  O         7.7995743193       -0.4818689241        4.1104629986
  O         5.6418062656       -2.4516663665        9.7116977101
  O         4.8124762237       -0.0557624103       15.9192384190
  O         7.2293035184       -4.0325023678       11.8874164014
  O         5.8247831930       -0.9052547390        1.0417020152
  O         4.2787813983        1.4916581598        6.7105163766
  O         3.8380283689        1.3502673569       12.0394956552
  O         6.7637335738       -4.5501010013        1.3241307963
  O         4.9790093384       -1.9339826498        7.2709920179
  O         4.9358879799       -1.6289645650       12.0913007029
  O         8.0352069485       -1.1637697614        1.0883553967
  O         6.4054046940        0.6871214817        6.8993055826
 Ca        -0.3364706381        3.9552242857       -0.4974065127
 Ca         3.2080371248        4.3142849416        5.8613647866
 Ca         2.5350591290        6.7331819254       11.4844053553
 Ca         0.4612880242        4.1455537186        8.5167334975
 Ca         3.4908215747        4.6620943625       14.2109942638
 Ca         2.0279164931        6.4769105609        2.8404421711
  C        -0.3980956818        5.4428768131        4.2415103657
  C         3.4883938623        4.3742873308       10.2483021846
  C         1.8108890739        6.3394601340       16.4194341128
  C        -0.0906728332        4.8904582758       12.9994105592
  C         3.1977663580        4.1744646217        1.6399173087
  C         2.3262991932        6.6302066893        7.9955557575
  O         1.6188777994        2.9945874533        5.1494038030
  O         4.2944022853        3.4941820894       10.6615423406
  O         2.9254182961        5.9225066510       15.9904627620
  O         0.0925986327        7.4102036705        3.9944801000
  O         3.8281975432        6.8100789891        9.7066342738
  O         1.9402567974        9.7071434858       15.6621057153
  O         3.4326338118        6.7779042734        4.4857129299
  O         2.3996313221        4.1957473912        9.6515298828
  O         0.6739927116        6.0977495374       15.8670720479
  O         3.0809893639        2.6307945455       13.5521228858
  O         0.8821519124        5.2689208627        1.2547588496
  O        -0.5900221724        8.0711858634        7.2012678076
  O         0.1405467778        8.2069521261       13.6755582367
  O         3.4843162916        2.9685177229        1.8237866334
  O         2.1023386659        5.4893220166        7.4394983577
  O         1.0499095873        5.1542304085       13.4580238192
  O         3.8828483315        5.2063146180        1.6905302342
  O         3.0209860228        7.5219941025        7.4251600608
 Ca         4.4404543770        2.5550352382       -0.1216684554
 Ca         7.5898033098        2.6487234757        5.8492129015
 Ca         5.8765508471        5.2792038011       11.7819122605
 Ca         4.3863473146        2.6199521540        8.6284122378
 Ca         7.5177688924        2.4394142939       13.7582633510
 Ca         6.1512428079        5.2441670273        2.8922416576
  C         4.6472767376        2.5965593841        4.2626714890
  C         7.7081380396        2.9178343674        9.8108263223
  C         6.3417073340        5.2159156447       15.8088144575
  C         4.0848994687        2.3614859613       12.8015606929
  C         7.4562124427        2.6191690593        1.3925004158
  C         5.9581090402        5.1200642028        7.1084314902
  O         5.7779937725        1.9701950187        4.5080332584
  O         8.8171183917        2.2337475350        9.7036748267
  O         7.5417629576        4.6560241339       15.6857656925
  O         4.6105383597        3.8960012328        4.1035098757
  O         7.7871103832        4.2427622326        9.9800660459
  O         6.2433806906        6.5095295213       15.9267022865
  O         7.5958285266        4.1408068611        4.2357308844
  O         6.5427859481        2.3555324293        9.7784073238
  O         5.2862937748        4.4621977260       15.7993090709
  O         7.5988667052        0.5314418899       12.6007208064
  O         6.2286365324        3.1598528945        1.3935358507
  O         4.9115409177        5.8141188739        6.9831790396
  O         4.2386743791        6.3353587187       12.8930124723
  O         7.5566269270        1.3573165803        1.4807914067
  O         5.8522438952        3.7808015618        7.1391929443
  O         5.2229487962        3.0398531216       12.8203505973
  O         8.4983559996        3.3960962641        1.3334825193
  O         7.1512020921        5.6415343481        7.1900405568
     120
 i =      164, E =     -2171.9959828111
 Ca        -0.1352475405       -0.2992921072       -0.0629698376
 Ca         2.8499441457       -0.1973661187        5.5020996829
 Ca         1.4602315746        2.6017344431       11.6616544286
 Ca        -0.3231153507        0.0631356913        8.5556095158
 Ca         3.0068009920       -0.0600695316       13.8646464318
 Ca         1.3228561685        2.6097296094        3.1020156398
  C         0.1166813323        0.0889664895        4.2461642178
  C         2.5622621568        0.1323891339        9.8981337413
  C         1.3693847547        2.1247460929       15.6553325035
  C        -0.1328106469       -0.0391045543       13.3951082339
  C         2.3128721470       -0.0136126439        1.4349922673
  C         1.1705302948        2.1123926217        6.9658402606
  O         0.8579540140       -0.8347418503        4.2200786922
  O         3.7660244139       -0.3166616750       10.0085736566
  O         2.2794474061        1.2105353546       15.7168954494
  O        -0.2973227282        1.1874376167        4.3001347918
  O         2.3054445067        1.3880479691        9.8366981994
  O         1.6370249576        3.3755890313       15.5094052164
  O         3.5762114482        1.9104041436        4.1508622986
  O         1.5861012257       -0.7624325948        9.7688357505
  O         0.0931755619        1.7836280630       15.8139348591
  O         2.8916229266       -2.3462639138       12.8007182620
  O         1.2867447643        0.7726786642        1.5903580088
  O        -0.0942860099        2.6040027423        7.0051987411
  O        -0.5626956287        3.6808346643       12.8262118026
  O         2.1145941442       -1.3162085067        1.5191339948
  O         1.2728111098        0.7911454467        6.8940572560
  O         0.6590631981        0.3620340403       12.6166553299
  O         3.4810882421        0.4288409770        1.0901149710
  O         2.1010241967        2.8033836602        7.5908663325
 Ca         3.8453049418       -1.6851502585        0.0922795091
 Ca         6.5663676655       -1.4158143415        5.6842756284
 Ca         5.7739993250        0.6928466855       11.3073205555
 Ca         3.2222371736       -2.2849456230        9.0210700318
 Ca         7.2326899720       -1.1137273042       14.0493988523
 Ca         5.5430282995        0.7325250815        2.6259285027
  C         3.3403538159       -3.3931248648        4.1847301416
  C         6.4239477743       -1.6025374491        9.1474111005
  C         5.5167130906        0.8260660288       15.3756484145
  C         4.1657658308       -2.5200676398       12.5454608394
  C         6.9226637415       -1.3103530510        0.4985881190
  C         5.1612389668        0.6261323903        6.9175875483
  O         5.8171487838       -3.4777742269        4.3097868380
  O         9.4061763171       -3.1600310135        9.9115834572
  O         7.7637274583       -0.0984238222       15.8965976102
  O         3.9130702105       -0.4633857384        3.5917608023
  O         6.6540007617       -0.4439717867        9.6025325674
  O         5.1483578087        1.9494920270       14.9483950213
  O         7.8065842142       -0.4880374307        4.1101576090
  O         5.6415781550       -2.4524103299        9.7041648065
  O         4.8172856261       -0.0519832671       15.9243325363
  O         7.2411127618       -4.0328025146       11.8791751207
  O         5.8265732102       -0.9058806068        1.0422012118
  O         4.2760340416        1.4930467338        6.7093221600
  O         3.8367526427        1.3477023057       12.0397988176
  O         6.7636017829       -4.5543024731        1.3250455424
  O         4.9775377331       -1.9302357587        7.2672580942
  O         4.9317610087       -1.6392445195       12.0719638045
  O         8.0362529531       -1.1635003038        1.0886024656
  O         6.3996791047        0.6815278477        6.9000374298
 Ca        -0.3385849134        3.9568862027       -0.5031500047
 Ca         3.2072451509        4.3125559361        5.8652918923
 Ca         2.5340061727        6.7316724657       11.4845147797
 Ca         0.4676693264        4.1404668765        8.5181363157
 Ca         3.4907266997        4.6630332581       14.2068565777
 Ca         2.0318160711        6.4739160478        2.8378737422
  C        -0.3934893781        5.4518544515        4.2414054304
  C         3.4895420076        4.3753130659       10.2593342664
  C         1.8110066571        6.3401654251       16.4191040491
  C        -0.0927821168        4.8895472998       13.0061746122
  C         3.1954750017        4.1716406820        1.6392549525
  C         2.3282846084        6.6311407153        7.9945909875
  O         1.6139805375        2.9829639356        5.1618313428
  O         4.3027672649        3.4923384193       10.6572624343
  O         2.9244534223        5.9221605671       15.9884928306
  O         0.0889892552        7.4095770038        3.9907803696
  O         3.8294995446        6.8084326284        9.7071992652
  O         1.9439059203        9.7106433851       15.6603652789
  O         3.4284915613        6.7685959742        4.4877573000
  O         2.4089818814        4.1994407613        9.6430279031
  O         0.6724284849        6.0968733718       15.8734432098
  O         3.0787785503        2.6308451913       13.5505254733
  O         0.8819833344        5.2673825903        1.2566331434
  O        -0.5950705932        8.0739294034        7.2039028022
  O         0.1458405871        8.2148669167       13.6837854615
  O         3.4861027610        2.9665548136        1.8245523038
  O         2.1017770379        5.4922344972        7.4356039286
  O         1.0394222176        5.1578571351       13.4773217864
  O         3.8785504608        5.2053377281        1.6898690595
  O         3.0240489361        7.5218799181        7.4246318673
 Ca         4.4391587473        2.5569665185       -0.1265501948
 Ca         7.5885207076        2.6471061588        5.8586551876
 Ca         5.8747831136        5.2813632472       11.7840906261
 Ca         4.3835440958        2.6181678512        8.6324013184
 Ca         7.5187006080        2.4370257752       13.7550043400
 Ca         6.1452502739        5.2421101587        2.8861381466
  C         4.6520275462        2.5985489026        4.2617802191
  C         7.7126476765        2.9207652874        9.8116059724
  C         6.3462978993        5.2160118959       15.8097055097
  C         4.0834525275        2.3606987467       12.8009239715
  C         7.4571863128        2.6219830679        1.3931552707
  C         5.9590031706        5.1181746181        7.1077638964
  O         5.7817755003        1.9718929237        4.5056578194
  O         8.8225106403        2.2374383561        9.7041713357
  O         7.5461894639        4.6564181291       15.6895362859
  O         4.6148432375        3.8984989447        4.1047526928
  O         7.7903684721        4.2477163733        9.9816050704
  O         6.2505730187        6.5104932440       15.9277778654
  O         7.6013351635        4.1361090697        4.2352494917
  O         6.5486960351        2.3562341367        9.7777939939
  O         5.2890732493        4.4648021409       15.7984697171
  O         7.6019459286        0.5357186880       12.6007135775
  O         6.2287941676        3.1615381987        1.3951991923
  O         4.9132194348        5.8115848100        6.9810130272
  O         4.2406054926        6.3380551312       12.8992071949
  O         7.5572888487        1.3604646347        1.4820368337
  O         5.8521772988        3.7786835197        7.1402083824
  O         5.2211187021        3.0385993697       12.8192506827
  O         8.4989230269        3.3991348161        1.3338633172
  O         7.1514527449        5.6400288739        7.1896140246
     120
 i =      165, E =     -2172.0065106678
 Ca        -0.1347315640       -0.2990655336       -0.0675830799
 Ca         2.8473883168       -0.1973960270        5.5009506328
 Ca         1.4619885136        2.6054226300       11.6651348860
 Ca        -0.3206994168        0.0651494454        8.5587493453
 Ca         3.0130576736       -0.0607870837       13.8611962091
 Ca         1.3211227252        2.6103692543        3.1044676659
  C         0.1093075713        0.0893078012        4.2458522518
  C         2.5587740198        0.1324460984        9.8948931360
  C         1.3690488234        2.1206682819       15.6576150936
  C        -0.1357735607       -0.0410669756       13.3994949008
  C         2.3074989337       -0.0156102156        1.4380213864
  C         1.1676286988        2.1127566466        6.9561303089
  O         0.8506096549       -0.8352754035        4.2204302180
  O         3.7642979523       -0.3136035414        9.9984730874
  O         2.2778146103        1.2043659184       15.7171511810
  O        -0.3002699134        1.1899300339        4.3005465828
  O         2.2997122548        1.3873459358        9.8382820393
  O         1.6389198765        3.3707066538       15.5143256737
  O         3.5801375094        1.9126813936        4.1493536205
  O         1.5842578770       -0.7642095189        9.7685133075
  O         0.0921923855        1.7822192858       15.8145296598
  O         2.8886707232       -2.3506728988       12.7983599302
  O         1.2844615428        0.7741629151        1.5983007089
  O        -0.1021516298        2.5989290082        7.0056284462
  O        -0.5665961476        3.6806019532       12.8306433054
  O         2.1057215560       -1.3171907246        1.5194697969
  O         1.2731623667        0.7906621290        6.8856556763
  O         0.6544712819        0.3586583420       12.6197057408
  O         3.4759016406        0.4250676149        1.0912179623
  O         2.0938510270        2.8010568593        7.5916518702
 Ca         3.8451726557       -1.6800342841        0.0909150870
 Ca         6.5683836218       -1.4138744986        5.6864695893
 Ca         5.7752651199        0.6936636346       11.3106849949
 Ca         3.2231297085       -2.2902400234        9.0258842669
 Ca         7.2327757138       -1.1125707759       14.0483506329
 Ca         5.5424913451        0.7330241394        2.6214442738
  C         3.3432204632       -3.3890986257        4.1788911736
  C         6.4255870861       -1.6021966597        9.1468135497
  C         5.5193710446        0.8255137094       15.3670153059
  C         4.1632723933       -2.5212994008       12.5395020499
  C         6.9242657694       -1.3091599364        0.4972433471
  C         5.1547904065        0.6243575055        6.9187941922
  O         5.8176547780       -3.4799286587        4.3099419777
  O         9.4117784733       -3.1593735050        9.9138605801
  O         7.7642296485       -0.0963479672       15.8972202585
  O         3.9087714473       -0.4702702099        3.5829395891
  O         6.6534457842       -0.4443738469        9.6031354368
  O         5.1508493558        1.9558721648       14.9534495913
  O         7.8138918337       -0.4937448586        4.1101697006
  O         5.6415545080       -2.4531285023        9.6969119095
  O         4.8213098735       -0.0472293395       15.9305197833
  O         7.2534333338       -4.0336821472       11.8695407259
  O         5.8283569378       -0.9066076781        1.0427193617
  O         4.2733890764        1.4943797654        6.7080233011
  O         3.8360050071        1.3449252092       12.0403478625
  O         6.7632799724       -4.5586433614        1.3260948690
  O         4.9766234964       -1.9263489594        7.2633528753
  O         4.9269245390       -1.6492343579       12.0515064241
  O         8.0372295987       -1.1631426116        1.0887670235
  O         6.3933222101        0.6770375975        6.9007823902
 Ca        -0.3405041257        3.9584019596       -0.5083883090
 Ca         3.2068953653        4.3108293201        5.8694049357
 Ca         2.5331774972        6.7305879344       11.4844250961
 Ca         0.4738072773        4.1354892247        8.5200111410
 Ca         3.4903914018        4.6640591027       14.2027935409
 Ca         2.0356609491        6.4711054348        2.8349424481
  C        -0.3883754219        5.4604718303        4.2416500030
  C         3.4894117746        4.3761592516       10.2715860454
  C         1.8112696073        6.3405556501       16.4188966881
  C        -0.0951208693        4.8888261297       13.0127378116
  C         3.1931869539        4.1689265472        1.6384682609
  C         2.3303978269        6.6323500427        7.9935532767
  O         1.6088757244        2.9708035662        5.1734237352
  O         4.3112743885        3.4903036667       10.6527637273
  O         2.9232693344        5.9217535341       15.9861996553
  O         0.0839423116        7.4071362411        3.9873398906
  O         3.8302396380        6.8067485624        9.7075844700
  O         1.9473821172        9.7136780706       15.6584497833
  O         3.4241090004        6.7587882520        4.4892943453
  O         2.4181046454        4.2020517874        9.6338892363
  O         0.6710017042        6.0959351233       15.8799626323
  O         3.0763266425        2.6312624129       13.5488073378
  O         0.8817377269        5.2661179978        1.2584511142
  O        -0.6004573487        8.0762384833        7.2054506060
  O         0.1515030606        8.2225720026       13.6918185021
  O         3.4880827557        2.9648267867        1.8255177636
  O         2.1010931636        5.4954322356        7.4319998587
  O         1.0288858154        5.1617186748       13.4948857732
  O         3.8740264683        5.2042130328        1.6890901820
  O         3.0274169103        7.5217802941        7.4241074350
 Ca         4.4378999556        2.5588172703       -0.1314085985
 Ca         7.5873146935        2.6456054310        5.8682457681
 Ca         5.8728094193        5.2834238687       11.7861268617
 Ca         4.3804248689        2.6165220808        8.6363909694
 Ca         7.5193981188        2.4346731703       13.7520397453
 Ca         6.1395270340        5.2398673401        2.8797796436
  C         4.6564772944        2.6005543124        4.2608651590
  C         7.7169562213        2.9237526110        9.8124360963
  C         6.3505254276        5.2161876782       15.8106609116
  C         4.0822788437        2.3601453593       12.8004401332
  C         7.4579974773        2.6248067001        1.3938978352
  C         5.9597940597        5.1160115077        7.1072090425
  O         5.7852643791        1.9734719427        4.5034498941
  O         8.8280001903        2.2414453732        9.7043858977
  O         7.5501510353        4.6567891609       15.6931946304
  O         4.6192757450        3.9007526098        4.1052271047
  O         7.7932917882        4.2518936682        9.9832102000
  O         6.2573123410        6.5110762577       15.9289047940
  O         7.6062418731        4.1324063524        4.2349218576
  O         6.5548970536        2.3566477727        9.7771408224
  O         5.2914139376        4.4673661538       15.7977472703
  O         7.6049058788        0.5397498197       12.6007273419
  O         6.2289681190        3.1634443465        1.3970348112
  O         4.9148281177        5.8084954801        6.9786735798
  O         4.2421852814        6.3407666293       12.9046966414
  O         7.5579118329        1.3634512624        1.4835614019
  O         5.8522220938        3.7764404079        7.1409640191
  O         5.2194950625        3.0377821727       12.8183113282
  O         8.4994052693        3.4020243707        1.3340828320
  O         7.1516085773        5.6386515372        7.1892198019
     120
 i =      166, E =     -2172.0169929632
 Ca        -0.1342444057       -0.2990059061       -0.0724303285
 Ca         2.8445316646       -0.1970605556        5.4999855843
 Ca         1.4634910751        2.6089739051       11.6683790642
 Ca        -0.3182905873        0.0672279386        8.5620730506
 Ca         3.0190653259       -0.0615578046       13.8581270663
 Ca         1.3191671066        2.6108728777        3.1068416141
  C         0.1018072832        0.0897090466        4.2455491362
  C         2.5555182945        0.1323364023        9.8917471496
  C         1.3688500174        2.1166292384       15.6598303745
  C        -0.1389663040       -0.0432398769       13.4026833763
  C         2.3025718691       -0.0173906318        1.4411932180
  C         1.1647070957        2.1133902144        6.9455628764
  O         0.8425564759       -0.8357971699        4.2208805415
  O         3.7626598417       -0.3101626665        9.9883322742
  O         2.2758628845        1.1985686066       15.7171357949
  O        -0.3032043226        1.1926312891        4.3008959402
  O         2.2941551459        1.3862559077        9.8404134387
  O         1.6410345138        3.3659291033       15.5196590901
  O         3.5841207075        1.9149916941        4.1476202216
  O         1.5825316997       -0.7659702750        9.7683552023
  O         0.0912678013        1.7807759506       15.8151509103
  O         2.8855988595       -2.3548332187       12.7956588212
  O         1.2823306045        0.7755661417        1.6053724293
  O        -0.1104669385        2.5941342698        7.0062924415
  O        -0.5704717019        3.6801024132       12.8350595074
  O         2.0970675842       -1.3180296504        1.5197274856
  O         1.2729878308        0.7896770681        6.8766964745
  O         0.6507819852        0.3556679647       12.6233181255
  O         3.4713789538        0.4214463246        1.0927192396
  O         2.0871599939        2.7980300373        7.5921828557
 Ca         3.8448279849       -1.6751335764        0.0889516849
 Ca         6.5705697906       -1.4120919253        5.6886945595
 Ca         5.7766060747        0.6943491690       11.3140098891
 Ca         3.2241323043       -2.2952160889        9.0301163510
 Ca         7.2328398425       -1.1114326770       14.0476616565
 Ca         5.5420113487        0.7340857977        2.6163985052
  C         3.3457553835       -3.3839450443        4.1723644194
  C         6.4275452406       -1.6022801005        9.1464081073
  C         5.5214639979        0.8242325627       15.3571895450
  C         4.1606268415       -2.5228109706       12.5339573574
  C         6.9258175053       -1.3079581760        0.4959931577
  C         5.1480914355        0.6226003348        6.9200373018
  O         5.8191623229       -3.4831636208        4.3100215159
  O         9.4170039761       -3.1586893803        9.9163921499
  O         7.7647379232       -0.0943754082       15.8982111316
  O         3.9046652433       -0.4767337887        3.5746969283
  O         6.6528626166       -0.4448246833        9.6035905933
  O         5.1535906814        1.9619253601       14.9580933565
  O         7.8210282581       -0.4988730695        4.1102030821
  O         5.6414698072       -2.4539905133        9.6900393031
  O         4.8252761064       -0.0418450779       15.9381508522
  O         7.2657990969       -4.0354861949       11.8591449296
  O         5.8301773059       -0.9075409423        1.0432779729
  O         4.2706721305        1.4956783148        6.7068659628
  O         3.8356058088        1.3421303876       12.0409926898
  O         6.7626832789       -4.5629866932        1.3273944098
  O         4.9764126328       -1.9223010475        7.2593200420
  O         4.9226986955       -1.6601669007       12.0320107495
  O         8.0383229988       -1.1627282331        1.0889061185
  O         6.3871582756        0.6737215689        6.9015955320
 Ca        -0.3422324942        3.9597825450       -0.5133437153
 Ca         3.2072451935        4.3092104950        5.8739325928
 Ca         2.5325233688        6.7296539182       11.4841470616
 Ca         0.4796289717        4.1305691210        8.5225021382
 Ca         3.4897983541        4.6651973659       14.1988154258
 Ca         2.0394364045        6.4684410380        2.8317274089
  C        -0.3826459617        5.4684741472        4.2423046987
  C         3.4876022022        4.3768060963       10.2852460309
  C         1.8112780781        6.3410888620       16.4186307925
  C        -0.0977440346        4.8882384882       13.0189456500
  C         3.1908650469        4.1659544739        1.6376422104
  C         2.3325396292        6.6339444573        7.9924004834
  O         1.6034288037        2.9587175682        5.1839995586
  O         4.3198508592        3.4881439458       10.6480546512
  O         2.9220219353        5.9213401115       15.9837900026
  O         0.0774741700        7.4020601094        3.9843901866
  O         3.8308561354        6.8050247523        9.7077841783
  O         1.9507012556        9.7164038985       15.6561731036
  O         3.4191804544        6.7495012331        4.4902160061
  O         2.4271270810        4.2034918918        9.6242643832
  O         0.6696233753        6.0948128096       15.8863070334
  O         3.0734972316        2.6319401151       13.5473393429
  O         0.8817367848        5.2650794714        1.2604433566
  O        -0.6061889016        8.0777670591        7.2060161079
  O         0.1576903812        8.2305436145       13.7003766936
  O         3.4904277166        2.9632707534        1.8266408559
  O         2.1003253742        5.4989374582        7.4286924061
  O         1.0189410326        5.1656083295       13.5114065901
  O         3.8689863376        5.2026660969        1.6886527513
  O         3.0312244416        7.5219447607        7.4233970253
 Ca         4.4366797095        2.5605253635       -0.1362792077
 Ca         7.5862240995        2.6442422630        5.8780510703
 Ca         5.8706755847        5.2853285957       11.7879913186
 Ca         4.3769266647        2.6151285017        8.6405241845
 Ca         7.5198601893        2.4324898488       13.7493497237
 Ca         6.1342785197        5.2375403155        2.8731574279
  C         4.6609019011        2.6025495538        4.2599891528
  C         7.7212029395        2.9264828066        9.8131269289
  C         6.3543635318        5.2163439318       15.8116599428
  C         4.0814147723        2.3597452409       12.7998580067
  C         7.4586804296        2.6275727912        1.3947453960
  C         5.9605501191        5.1135597716        7.1067232206
  O         5.7885743846        1.9747126763        4.5014212266
  O         8.8338342671        2.2457651487        9.7045178248
  O         7.5536891051        4.6570589409       15.6964995881
  O         4.6238596651        3.9029397043        4.1051666510
  O         7.7958965963        4.2549438608        9.9846941405
  O         6.2637397112        6.5112049549       15.9302526118
  O         7.6104476401        4.1295720903        4.2347508291
  O         6.5613252617        2.3568357753        9.7765499661
  O         5.2931813404        4.4699036940       15.7971110110
  O         7.6078561976        0.5433569545       12.6005780029
  O         6.2291133943        3.1654594243        1.3990964757
  O         4.9161458824        5.8050330732        6.9757728879
  O         4.2432844464        6.3436333564       12.9094236861
  O         7.5583890635        1.3661932701        1.4853547481
  O         5.8523584280        3.7740283686        7.1414375287
  O         5.2180556065        3.0373737043       12.8174603139
  O         8.4998998948        3.4046882636        1.3342091181
  O         7.1516245903        5.6374463568        7.1886537277
     120
 i =      167, E =     -2172.0278348905
 Ca        -0.1338557560       -0.2991466333       -0.0773500412
 Ca         2.8414341187       -0.1964332377        5.4991218610
 Ca         1.4647135235        2.6122723863       11.6713686074
 Ca        -0.3160034110        0.0693323049        8.5654700824
 Ca         3.0247808431       -0.0623961730       13.8553692958
 Ca         1.3170438385        2.6112722111        3.1091689646
  C         0.0942903475        0.0902799647        4.2452814097
  C         2.5524820286        0.1321309802        9.8887660537
  C         1.3686745792        2.1129680507       15.6619852082
  C        -0.1423139267       -0.0455416635       13.4048442755
  C         2.2980535639       -0.0189689964        1.4443685033
  C         1.1618469549        2.1141446229        6.9345504039
  O         0.8341369629       -0.8364202090        4.2212882165
  O         3.7611392510       -0.3065184620        9.9787167105
  O         2.2737175463        1.1932184676       15.7167194503
  O        -0.3061524684        1.1955008496        4.3011924278
  O         2.2887697635        1.3849506681        9.8428935589
  O         1.6434212115        3.3613160765       15.5253771773
  O         3.5880668422        1.9173447706        4.1458736221
  O         1.5809565005       -0.7677331720        9.7683152027
  O         0.0904087799        1.7793044095       15.8157887456
  O         2.8823849790       -2.3587507925       12.7926951474
  O         1.2804541644        0.7768222740        1.6116893025
  O        -0.1189774026        2.5896562127        7.0071152407
  O        -0.5744275235        3.6792547586       12.8393807092
  O         2.0885326401       -1.3188300054        1.5198261348
  O         1.2723449672        0.7882591502        6.8679729593
  O         0.6478422729        0.3531139515       12.6273112446
  O         3.4674661116        0.4179267924        1.0943385534
  O         2.0807919640        2.7942673170        7.5926678494
 Ca         3.8442763778       -1.6704273586        0.0864948014
 Ca         6.5728250555       -1.4103079913        5.6909060461
 Ca         5.7780328461        0.6949593058       11.3172176875
 Ca         3.2250726640       -2.2997764877        9.0337907152
 Ca         7.2329281304       -1.1101910714       14.0474021868
 Ca         5.5415730812        0.7356723939        2.6109887923
  C         3.3479396586       -3.3781371853        4.1655581442
  C         6.4295508352       -1.6025090130        9.1461431026
  C         5.5228638292        0.8221846936       15.3462628124
  C         4.1578972351       -2.5248265585       12.5289014830
  C         6.9272875935       -1.3066092289        0.4947243567
  C         5.1417024731        0.6210922993        6.9211685177
  O         5.8216926747       -3.4873506865        4.3099893430
  O         9.4218915077       -3.1579554727        9.9191561032
  O         7.7651974935       -0.0923978917       15.8995366661
  O         3.9007206734       -0.4825471877        3.5670950102
  O         6.6521901553       -0.4452839355        9.6039203921
  O         5.1564263091        1.9678180320       14.9621500364
  O         7.8277397780       -0.5031473819        4.1103324689
  O         5.6414242986       -2.4548197476        9.6834226325
  O         4.8293268702       -0.0364996466       15.9464816863
  O         7.2791077724       -4.0381357400       11.8466619551
  O         5.8319586101       -0.9085590197        1.0438456479
  O         4.2678701029        1.4969000460        6.7058075356
  O         3.8353815218        1.3392823226       12.0417419178
  O         6.7618326535       -4.5672858675        1.3288558965
  O         4.9766562086       -1.9180188896        7.2549785953
  O         4.9185920056       -1.6714592395       12.0134068211
  O         8.0394493016       -1.1621594275        1.0890252280
  O         6.3813867397        0.6712584583        6.9025177357
 Ca        -0.3437804101        3.9608708060       -0.5179662475
 Ca         3.2082085806        4.3076306117        5.8787171911
 Ca         2.5321634147        6.7288396793       11.4835575069
 Ca         0.4851395951        4.1256780100        8.5254551797
 Ca         3.4890602869        4.6663979707       14.1950369351
 Ca         2.0432653434        6.4658434550        2.8282552928
  C        -0.3763661840        5.4759834392        4.2432493569
  C         3.4844681039        4.3771114726       10.3000860405
  C         1.8113723492        6.3414989358       16.4183226143
  C        -0.1005975871        4.8878186212       13.0248061510
  C         3.1885378096        4.1628297138        1.6368162992
  C         2.3348709490        6.6355776390        7.9912668813
  O         1.5975235585        2.9468538904        5.1941452005
  O         4.3282156698        3.4863735395       10.6436106775
  O         2.9206810730        5.9207945296       15.9813313125
  O         0.0685702078        7.3948365207        3.9813879426
  O         3.8314851477        6.8033242718        9.7077722481
  O         1.9538420608        9.7188820952       15.6537099018
  O         3.4143734041        6.7410331107        4.4910367987
  O         2.4360890501        4.2038633774        9.6144913494
  O         0.6682515800        6.0935384656       15.8923965486
  O         3.0706618330        2.6327575239       13.5459772037
  O         0.8818511394        5.2642816566        1.2624785658
  O        -0.6120054180        8.0786068426        7.2059981174
  O         0.1640952134        8.2384323663       13.7091140121
  O         3.4930769058        2.9617601340        1.8279710743
  O         2.0994614711        5.5025596410        7.4257415113
  O         1.0102760939        5.1690049134       13.5276154146
  O         3.8639027842        5.2006375670        1.6884804082
  O         3.0353565695        7.5222412441        7.4226450072
 Ca         4.4355921892        2.5620265968       -0.1409838820
 Ca         7.5853430881        2.6430102015        5.8878163034
 Ca         5.8685017027        5.2870398215       11.7896629372
 Ca         4.3731702081        2.6140123628        8.6446535149
 Ca         7.5201260936        2.4305337478       13.7469293038
 Ca         6.1295150352        5.2352704130        2.8664453644
  C         4.6650961666        2.6044419707        4.2591258836
  C         7.7254075051        2.9290223235        9.8136497509
  C         6.3579213571        5.2163608779       15.8126898724
  C         4.0806239975        2.3594598636       12.7992524971
  C         7.4592524865        2.6301705790        1.3956819240
  C         5.9613327969        5.1110435331        7.1062915586
  O         5.7916439806        1.9756496993        4.4997561156
  O         8.8400440288        2.2503778949        9.7044435544
  O         7.5570246091        4.6572395309       15.6994635066
  O         4.6285007871        3.9052919825        4.1051158859
  O         7.7985208593        4.2576860822        9.9861787333
  O         6.2697219218        6.5109648726       15.9317850561
  O         7.6140793235        4.1275649927        4.2347192669
  O         6.5677857665        2.3567729623        9.7759469792
  O         5.2946099490        4.4724883824       15.7965551266
  O         7.6105965876        0.5464448757       12.6003467722
  O         6.2293044599        3.1675154911        1.4012937942
  O         4.9171480170        5.8016235985        6.9723982010
  O         4.2437829574        6.3466631121       12.9136008249
  O         7.5588185353        1.3686569324        1.4873948776
  O         5.8525892801        3.7715408293        7.1417104383
  O         5.2166806521        3.0371679842       12.8166786800
  O         8.5003606257        3.4071821504        1.3341644276
  O         7.1513961641        5.6364499690        7.1878694390
     120
 i =      168, E =     -2172.0379678780
 Ca        -0.1329508256       -0.2997197350       -0.0791353566
 Ca         2.8381200427       -0.1948180987        5.4982828345
 Ca         1.4635631299        2.6108740218       11.6711345701
 Ca        -0.3146552160        0.0710553261        8.5666106974
 Ca         3.0267916886       -0.0630479365       13.8555237064
 Ca         1.3155538175        2.6098163341        3.1115361145
  C         0.0879760034        0.0907521994        4.2454180314
  C         2.5516627790        0.1315522322        9.8879150336
  C         1.3682110226        2.1108377497       15.6632256516
  C        -0.1449117755       -0.0475555943       13.4067088682
  C         2.2958989017       -0.0189478361        1.4459759173
  C         1.1608101950        2.1153036399        6.9245906487
  O         0.8268494243       -0.8360859786        4.2181601212
  O         3.7624167910       -0.3032970980        9.9782578278
  O         2.2702512505        1.1900645051       15.7159090737
  O        -0.3077227647        1.1963999646        4.2994261009
  O         2.2834851592        1.3870989526        9.8439463086
  O         1.6471667421        3.3621333145       15.5286793972
  O         3.5856306256        1.9179808973        4.1481508364
  O         1.5815745044       -0.7698001562        9.7689908987
  O         0.0895120818        1.7788269821       15.8153050706
  O         2.8864386124       -2.3584735291       12.7888004100
  O         1.2814399356        0.7786785090        1.6109097655
  O        -0.1229823842        2.5882468411        7.0067349926
  O        -0.5734139953        3.6810622935       12.8409055074
  O         2.0841595545       -1.3213214105        1.5184086443
  O         1.2682926319        0.7857706622        6.8660925878
  O         0.6497636894        0.3549073194       12.6270638818
  O         3.4641012459        0.4169238553        1.0969386732
  O         2.0761296431        2.7919807578        7.5908135017
 Ca         3.8425134080       -1.6682782036        0.0838828277
 Ca         6.5734828418       -1.4086326620        5.6907238706
 Ca         5.7781195296        0.6950032623       11.3152806652
 Ca         3.2257248117       -2.3003456724        9.0333463138
 Ca         7.2338883031       -1.1089738382       14.0500031417
 Ca         5.5406278596        0.7387091528        2.6072653025
  C         3.3384853733       -3.3867601527        4.1606207323
  C         6.4321082706       -1.6041302534        9.1427099329
  C         5.5183298150        0.8143635349       15.3358699854
  C         4.1586109850       -2.5258072526       12.5268515774
  C         6.9286897623       -1.3064093646        0.4941119777
  C         5.1386648682        0.6220186172        6.9209606083
  O         5.8253191725       -3.4917382784        4.3088441493
  O         9.4229907643       -3.1563879426        9.9218330046
  O         7.7658768334       -0.0945292513       15.8996524490
  O         3.8951858866       -0.4809943092        3.5669845110
  O         6.6532886740       -0.4442774046        9.6060369811
  O         5.1600397106        1.9676466588       14.9572834740
  O         7.8247392378       -0.4952833817        4.1046129659
  O         5.6424918536       -2.4572836564        9.6826406420
  O         4.8327312005       -0.0335516754       15.9509869601
  O         7.3205177732       -4.0339216556       11.8396157446
  O         5.8332473074       -0.9112023155        1.0454759565
  O         4.2652282436        1.4988533613        6.7056978863
  O         3.8357511516        1.3393078330       12.0443047053
  O         6.7595482535       -4.5677356299        1.3317711385
  O         4.9784883502       -1.9119426221        7.2483814229
  O         4.9155928003       -1.6800134184       12.0009877553
  O         8.0410806465       -1.1619837479        1.0887810915
  O         6.3807779876        0.6756879441        6.9025054040
 Ca        -0.3437354944        3.9608555263       -0.5186892587
 Ca         3.2107649444        4.3052133942        5.8819648657
 Ca         2.5322963326        6.7298582453       11.4807644480
 Ca         0.4869647893        4.1224970117        8.5277702856
 Ca         3.4878685722        4.6657841889       14.1965132829
 Ca         2.0444623337        6.4659994999        2.8249925048
  C        -0.3752682107        5.4839410886        4.2451969041
  C         3.4752849741        4.3723771014       10.3117676190
  C         1.8109161441        6.3415381725       16.4201223759
  C        -0.0981496348        4.8879711524       13.0286762107
  C         3.1858781707        4.1585240536        1.6372911426
  C         2.3363248931        6.6366945380        7.9934201660
  O         1.5958426365        2.9333318477        5.2090234881
  O         4.3287653913        3.4908797831       10.6462943825
  O         2.9201419082        5.9212518137       15.9783528963
  O         0.0605850019        7.3926519304        3.9805761870
  O         3.8309091114        6.8050880295        9.7082568131
  O         1.9540288443        9.7193479464       15.6511871112
  O         3.4092411900        6.7385229363        4.4946073347
  O         2.4436618231        4.1911850585        9.6138311797
  O         0.6669295607        6.0932469197       15.8928011638
  O         3.0689672984        2.6329461908       13.5446680393
  O         0.8806334938        5.2651109507        1.2623047100
  O        -0.6139984177        8.0775120517        7.2028859644
  O         0.1664290421        8.2413604730       13.7143039513
  O         3.4949299763        2.9604483599        1.8269047002
  O         2.0979540465        5.5043164529        7.4234375324
  O         1.0002584677        5.1660362097       13.5389973258
  O         3.8606680768        5.1995441946        1.6887580797
  O         3.0378160784        7.5250114519        7.4224359772
 Ca         4.4349104998        2.5611804972       -0.1409472806
 Ca         7.5853296053        2.6419608872        5.8936027175
 Ca         5.8683517307        5.2863380356       11.7879866280
 Ca         4.3688083774        2.6145992463        8.6456415080
 Ca         7.5190005619        2.4317869579       13.7481800788
 Ca         6.1309335718        5.2343317705        2.8630562269
  C         4.6660267478        2.6048885184        4.2588271437
  C         7.7277788892        2.9294580681        9.8142023133
  C         6.3575763768        5.2169013195       15.8132777013
  C         4.0806353366        2.3590666532       12.7989782700
  C         7.4599191766        2.6313051458        1.3966075088
  C         5.9606642761        5.1088181574        7.1051833389
  O         5.7926273975        1.9741251566        4.5026623747
  O         8.8454421953        2.2542296666        9.7056406848
  O         7.5536160065        4.6529920047       15.6982250372
  O         4.6347772734        3.9097821418        4.1107497636
  O         7.8002544329        4.2548347513        9.9869750470
  O         6.2728068456        6.5076015036       15.9350036423
  O         7.6246958446        4.1409631398        4.2355333421
  O         6.5696318638        2.3569447537        9.7768725283
  O         5.2943847952        4.4741805354       15.7972163903
  O         7.6116250395        0.5444266308       12.5991444549
  O         6.2298488100        3.1684619370        1.4020083113
  O         4.9160151319        5.8022019640        6.9648883485
  O         4.2407004123        6.3518221111       12.9100706516
  O         7.5604692746        1.3687631671        1.4903367011
  O         5.8538185459        3.7696544245        7.1414010576
  O         5.2139226143        3.0369505118       12.8177663525
  O         8.5002509918        3.4087045178        1.3338921093
  O         7.1526539894        5.6350821519        7.1865448624
     120
 i =      169, E =     -2172.0533225175
 Ca        -0.1319831566       -0.3002582583       -0.0846565705
 Ca         2.8334903258       -0.1930766158        5.4970738309
 Ca         1.4637845375        2.6126368547       11.6734946870
 Ca        -0.3119429042        0.0738685066        8.5702695192
 Ca         3.0319282246       -0.0640324006       13.8536485155
 Ca         1.3127812170        2.6093287506        3.1151867689
  C         0.0781754062        0.0915879110        4.2453123185
  C         2.5486389785        0.1313055194        9.8851349147
  C         1.3679979534        2.1067659558       15.6657264944
  C        -0.1487834377       -0.0506935780       13.4085823251
  C         2.2909494167       -0.0204014513        1.4500468548
  C         1.1581051861        2.1169787553        6.9088916653
  O         0.8153292494       -0.8369334575        4.2171755694
  O         3.7617701328       -0.2978259376        9.9695107842
  O         2.2666329071        1.1834668063       15.7154191000
  O        -0.3113558884        1.1998830153        4.2986196915
  O         2.2763157730        1.3868581964        9.8471058094
  O         1.6515199278        3.3584305378       15.5362327905
  O         3.5868965495        1.9201637135        4.1491717618
  O         1.5805901374       -0.7721774047        9.7695725101
  O         0.0884340051        1.7775529663       15.8156428585
  O         2.8854228059       -2.3611525412       12.7836835390
  O         1.2802154986        0.7808390664        1.6161818479
  O        -0.1326760330        2.5833666048        7.0075003875
  O        -0.5762868352        3.6807574529       12.8454599755
  O         2.0744917857       -1.3228443270        1.5176308328
  O         1.2651935847        0.7832210855        6.8575771808
  O         0.6482247285        0.3539878693       12.6307530794
  O         3.4591185287        0.4137636465        1.1000987887
  O         2.0692091435        2.7875687657        7.5884103673
 Ca         3.8410208990       -1.6634238419        0.0796962353
 Ca         6.5758322998       -1.4063491834        5.6925024834
 Ca         5.7793713425        0.6954092807       11.3172049973
 Ca         3.2269706125       -2.3044978570        9.0356882416
 Ca         7.2342271953       -1.1070297716       14.0514173597
 Ca         5.5399664944        0.7424478107        2.5999130713
  C         3.3356800753       -3.3811415003        4.1510984886
  C         6.4358848500       -1.6058937799        9.1415257205
  C         5.5172111792        0.8083158878       15.3205285372
  C         4.1571476359       -2.5286728920       12.5227725432
  C         6.9307114907       -1.3053931251        0.4930278506
  C         5.1317129965        0.6212757562        6.9219974214
  O         5.8304443613       -3.4985649060        4.3083061029
  O         9.4271748635       -3.1548625813        9.9261898446
  O         7.7668115043       -0.0939057950       15.9011346475
  O         3.8894688506       -0.4849162252        3.5610178546
  O         6.6531776183       -0.4447732995        9.6066748923
  O         5.1643570131        1.9722205811       14.9578648435
  O         7.8292441139       -0.4949868027        4.1016485795
  O         5.6429778606       -2.4593333488        9.6769280431
  O         4.8370601242       -0.0267369925       15.9618950755
  O         7.3537871361       -4.0333829502       11.8250689569
  O         5.8355608246       -0.9139044797        1.0469042231
  O         4.2617657244        1.5006484814        6.7049282575
  O         3.8359282664        1.3370792955       12.0461849872
  O         6.7572320682       -4.5723573282        1.3343017299
  O         4.9797543197       -1.9047236915        7.2410286827
  O         4.9111947533       -1.6932606282       11.9790726937
  O         8.0429438439       -1.1615059689        1.0886942128
  O         6.3752403476        0.6762074270        6.9029167091
 Ca        -0.3449113164        3.9618516221       -0.5229287832
 Ca         3.2140080846        4.3026948809        5.8881923625
 Ca         2.5323504018        6.7296243432       11.4785267923
 Ca         0.4922108464        4.1169048909        8.5322922237
 Ca         3.4863764700        4.6665785087       14.1942195660
 Ca         2.0482325719        6.4638439381        2.8199538829
  C        -0.3674120789        5.4933733856        4.2480368502
  C         3.4670373759        4.3704237953       10.3311444094
  C         1.8107625057        6.3420506499       16.4202377506
  C        -0.0998893528        4.8882661983       13.0348882360
  C         3.1824443155        4.1539843812        1.6366910373
  C         2.3390324017        6.6392404842        7.9928730361
  O         1.5901721637        2.9168398203        5.2251996815
  O         4.3361308774        3.4916829611       10.6441514483
  O         2.9181557852        5.9210563687       15.9745558801
  O         0.0482572413        7.3850325058        3.9788888160
  O         3.8308533346        6.8045283137        9.7086410397
  O         1.9566292576        9.7212370839       15.6474596165
  O         3.4024910224        6.7298823947        4.4970250731
  O         2.4552415249        4.1841895004        9.6037314231
  O         0.6650119251        6.0919400054       15.8988334730
  O         3.0652245015        2.6337138878       13.5435480000
  O         0.8799813292        5.2649843890        1.2640187150
  O        -0.6207671517        8.0777171514        7.2013252674
  O         0.1736094118        8.2519293189       13.7237024751
  O         3.4985657658        2.9586295328        1.8275057229
  O         2.0962692962        5.5091353639        7.4200748368
  O         0.9895103120        5.1676183964       13.5592105976
  O         3.8536256562        5.1974506913        1.6875520338
  O         3.0427736832        7.5269066785        7.4217166934
 Ca         4.4336128591        2.5619516616       -0.1451731383
 Ca         7.5847047727        2.6403136657        5.9053813304
 Ca         5.8661939398        5.2873279476       11.7885686953
 Ca         4.3629838442        2.6141415861        8.6497962949
 Ca         7.5183856373        2.4308348234       13.7469512598
 Ca         6.1287404514        5.2316475209        2.8556678751
  C         4.6692284563        2.6060473007        4.2581028708
  C         7.7324057498        2.9317714266        9.8149326438
  C         6.3600929523        5.2172731397       15.8146038871
  C         4.0801223607        2.3588686607       12.7985473215
  C         7.4605904550        2.6342071215        1.3979759476
  C         5.9609884435        5.1053372699        7.1041779076
  O         5.7953380482        1.9743979644        4.5026335283
  O         8.8529945714        2.2595005557        9.7053529081
  O         7.5544037321        4.6513110638       15.6996036250
  O         4.6423712570        3.9135627536        4.1131832280
  O         7.8037796939        4.2552105434        9.9885842014
  O         6.2797027218        6.5060221822       15.9383904422
  O         7.6305902600        4.1432451849        4.2356465190
  O         6.5762434676        2.3567566436        9.7768263974
  O         5.2951428224        4.4771954923       15.7971880646
  O         7.6142172749        0.5463668247       12.5985233903
  O         6.2301682276        3.1708918195        1.4044699313
  O         4.9164281548        5.7987870746        6.9582529343
  O         4.2395508197        6.3569603224       12.9120430189
  O         7.5616089393        1.3711112274        1.4938024365
  O         5.8547116943        3.7664700481        7.1411080509
  O         5.2113424325        3.0368392970       12.8176793919
  O         8.5006713756        3.4116824579        1.3335196553
  O         7.1528856603        5.6339454796        7.1850042690
     120
 i =      170, E =     -2172.0666479634
 Ca        -0.1312923870       -0.3008917281       -0.0888306116
 Ca         2.8290428701       -0.1902263886        5.4970287139
 Ca         1.4632436120        2.6133032622       11.6742694169
 Ca        -0.3099518664        0.0758738455        8.5730017353
 Ca         3.0342788410       -0.0647743420       13.8536908706
 Ca         1.3107114867        2.6077775195        3.1179984536
  C         0.0707374677        0.0920968247        4.2452648881
  C         2.5472156946        0.1316231226        9.8841131428
  C         1.3682039384        2.1048112172       15.6673425497
  C        -0.1508019181       -0.0530565545       13.4056821986
  C         2.2892498537       -0.0214521070        1.4534090679
  C         1.1569533191        2.1197930790        6.8946796006
  O         0.8070326320       -0.8375490974        4.2164097527
  O         3.7623730411       -0.2928811269        9.9634820740
  O         2.2646469260        1.1793427450       15.7155107917
  O        -0.3136201594        1.2036043542        4.2975722204
  O         2.2716495410        1.3859066898        9.8502404973
  O         1.6551887093        3.3560898476       15.5428915523
  O         3.5864608809        1.9220681030        4.1502776708
  O         1.5807302224       -0.7737774844        9.7704067043
  O         0.0879563499        1.7774375528       15.8156071983
  O         2.8844860070       -2.3609977972       12.7789105722
  O         1.2798121828        0.7830678409        1.6176307548
  O        -0.1397421909        2.5805319667        7.0080079892
  O        -0.5771316218        3.6797326125       12.8481442568
  O         2.0689324432       -1.3233076211        1.5167051766
  O         1.2612257617        0.7816998706        6.8521495317
  O         0.6489730374        0.3541064322       12.6344397492
  O         3.4565968962        0.4127700267        1.1037080184
  O         2.0665655293        2.7843086872        7.5843800082
 Ca         3.8395830516       -1.6612008342        0.0749279325
 Ca         6.5781403883       -1.4056407704        5.6932989800
 Ca         5.7796002459        0.6950930962       11.3177661261
 Ca         3.2285795699       -2.3062556927        9.0346768509
 Ca         7.2349845272       -1.1064940043       14.0532878702
 Ca         5.5389326571        0.7461587443        2.5937980733
  C         3.3343105196       -3.3696153467        4.1421997639
  C         6.4397362664       -1.6079236790        9.1423116666
  C         5.5149480579        0.8016024238       15.3066127051
  C         4.1576957309       -2.5320469827       12.5223721869
  C         6.9321987467       -1.3050681500        0.4927084113
  C         5.1272443319        0.6217229076        6.9228369709
  O         5.8355732197       -3.5065480396        4.3065021227
  O         9.4273023084       -3.1536171639        9.9298155444
  O         7.7675580781       -0.0948649019       15.9023799540
  O         3.8852708061       -0.4865832736        3.5591104961
  O         6.6529473945       -0.4466478942        9.6061269210
  O         5.1676549770        1.9735637435       14.9565320463
  O         7.8329776255       -0.4943080083        4.0992393644
  O         5.6442813227       -2.4610275369        9.6736651953
  O         4.8368285727       -0.0214437293       15.9724828141
  O         7.3849473085       -4.0331486505       11.8150858358
  O         5.8373347374       -0.9170722429        1.0488071316
  O         4.2600426407        1.5016456994        6.7044396213
  O         3.8379912189        1.3357597577       12.0487003223
  O         6.7545453802       -4.5751817601        1.3367972707
  O         4.9816264455       -1.8990047890        7.2343433771
  O         4.9093871518       -1.7022517705       11.9664799365
  O         8.0443589564       -1.1617873513        1.0883666094
  O         6.3705810316        0.6774082392        6.9039571857
 Ca        -0.3447333112        3.9626538515       -0.5241540756
 Ca         3.2181531407        4.3007180089        5.8932631600
 Ca         2.5324055411        6.7314480848       11.4763727912
 Ca         0.4947181931        4.1135058540        8.5370952633
 Ca         3.4842767548        4.6667850665       14.1936880820
 Ca         2.0498446086        6.4637052470        2.8155667661
  C        -0.3588699795        5.4979090997        4.2517931602
  C         3.4563635406        4.3689138302       10.3495988540
  C         1.8107883822        6.3425872125       16.4191593304
  C        -0.1025164622        4.8890230727       13.0371426483
  C         3.1798671619        4.1517973971        1.6362459346
  C         2.3415549618        6.6418048197        7.9915900960
  O         1.5860110272        2.9046738061        5.2342402319
  O         4.3412511384        3.4926661382       10.6436813082
  O         2.9158818229        5.9216033966       15.9712350232
  O         0.0377112394        7.3751454355        3.9805841774
  O         3.8290532500        6.8048379391        9.7093053220
  O         1.9572639853        9.7200606688       15.6441204547
  O         3.3974025058        6.7248065185        4.4984479088
  O         2.4605815645        4.1759567805        9.5932154005
  O         0.6640491309        6.0915665272       15.9033112811
  O         3.0615825269        2.6347846990       13.5427672295
  O         0.8794875669        5.2661203461        1.2655817827
  O        -0.6258650713        8.0780544584        7.1989475273
  O         0.1791822117        8.2615109953       13.7340299236
  O         3.5014637075        2.9573044268        1.8277894610
  O         2.0948921270        5.5141328550        7.4181770431
  O         0.9839917800        5.1676949543       13.5699726665
  O         3.8473754652        5.1957442654        1.6870770472
  O         3.0457396248        7.5289772703        7.4216080918
 Ca         4.4329974305        2.5614954242       -0.1482132557
 Ca         7.5842441560        2.6391299325        5.9136779999
 Ca         5.8640469287        5.2870980257       11.7876217552
 Ca         4.3574548978        2.6148192703        8.6529907496
 Ca         7.5167401727        2.4307402135       13.7478103931
 Ca         6.1293876265        5.2292263364        2.8505428559
  C         4.6698793521        2.6062007222        4.2583104203
  C         7.7345986993        2.9315797042        9.8155405918
  C         6.3596214306        5.2165672437       15.8154782259
  C         4.0811058835        2.3596327977       12.7986816000
  C         7.4606914632        2.6357635701        1.3991648140
  C         5.9599825748        5.1025517848        7.1029478238
  O         5.7966137461        1.9750149381        4.5024409130
  O         8.8573407115        2.2622927486        9.7051569194
  O         7.5531201312        4.6498004169       15.6990367610
  O         4.6481564435        3.9155039968        4.1164638560
  O         7.8050159095        4.2521483150        9.9895269565
  O         6.2843321491        6.5054789951       15.9415801346
  O         7.6318204580        4.1441617017        4.2355106140
  O         6.5797827240        2.3555494333        9.7767657309
  O         5.2937013685        4.4786240711       15.7977286755
  O         7.6154332545        0.5471226197       12.5979975553
  O         6.2304369404        3.1729084142        1.4066994365
  O         4.9165636044        5.7950944195        6.9524794423
  O         4.2380619836        6.3610645549       12.9125625286
  O         7.5618518538        1.3728653418        1.4969286836
  O         5.8557294840        3.7640917246        7.1399973328
  O         5.2102336822        3.0376175467       12.8179745974
  O         8.5011437712        3.4130559358        1.3330652090
  O         7.1523712942        5.6330864339        7.1837918431
     120
 i =      171, E =     -2172.0786741708
 Ca        -0.1306569971       -0.3014773274       -0.0906655196
 Ca         2.8246034105       -0.1879677279        5.4983089320
 Ca         1.4639780084        2.6150906634       11.6739867732
 Ca        -0.3088292655        0.0777631777        8.5740904753
 Ca         3.0361599736       -0.0649849385       13.8534728972
 Ca         1.3096528705        2.6063765023        3.1204198275
  C         0.0644799272        0.0938112779        4.2447086286
  C         2.5463264911        0.1316871740        9.8837980334
  C         1.3682967545        2.1031148157       15.6687292513
  C        -0.1529979718       -0.0550207801       13.4059123232
  C         2.2860255748       -0.0211814225        1.4539597316
  C         1.1540851728        2.1204507950        6.8806199064
  O         0.8045098552       -0.8376221490        4.2159669806
  O         3.7617223198       -0.2922863973        9.9595005864
  O         2.2617918093        1.1769032869       15.7153496306
  O        -0.3137070798        1.2044668170        4.2975989615
  O         2.2665998254        1.3874511399        9.8511816832
  O         1.6572118055        3.3549045918       15.5463738924
  O         3.5885311482        1.9248889409        4.1493484575
  O         1.5819102889       -0.7756259551        9.7703555812
  O         0.0875109105        1.7782211137       15.8152794658
  O         2.8853335040       -2.3626905523       12.7765356184
  O         1.2779414207        0.7843044409        1.6187744779
  O        -0.1433943528        2.5804415772        7.0065269233
  O        -0.5777252270        3.6814078984       12.8492633856
  O         2.0658193275       -1.3233663444        1.5162119246
  O         1.2577968746        0.7820630575        6.8510690368
  O         0.6500304253        0.3537458187       12.6351053958
  O         3.4549201166        0.4105530243        1.1063043171
  O         2.0638891693        2.7833118245        7.5832251957
 Ca         3.8381832324       -1.6585819548        0.0730926425
 Ca         6.5787873155       -1.4029449652        5.6942942741
 Ca         5.7794073622        0.6953508805       11.3159184892
 Ca         3.2289811935       -2.3067210715        9.0346722877
 Ca         7.2367605366       -1.1055399895       14.0540971315
 Ca         5.5374944558        0.7485447310        2.5902792020
  C         3.3334783910       -3.3769261212        4.1375541712
  C         6.4407721061       -1.6079312141        9.1404688909
  C         5.5097971157        0.7918887673       15.2941760827
  C         4.1560893310       -2.5277286503       12.5166594124
  C         6.9332369602       -1.3049758361        0.4908362885
  C         5.1234627170        0.6221578242        6.9228471101
  O         5.8336756412       -3.5112572471        4.3039415199
  O         9.4269741306       -3.1533743967        9.9298832147
  O         7.7688993758       -0.0942139729       15.9028639371
  O         3.8830458101       -0.4882385772        3.5571729998
  O         6.6526998073       -0.4465620698        9.6070780098
  O         5.1681098648        1.9744040611       14.9547826750
  O         7.8384865610       -0.5001624141        4.0982109664
  O         5.6451671913       -2.4607164566        9.6701212398
  O         4.8360350014       -0.0161469154       15.9790398688
  O         7.4128970156       -4.0333711609       11.7993150567
  O         5.8389023638       -0.9188384941        1.0522631096
  O         4.2559502217        1.5045436434        6.7032550670
  O         3.8386064895        1.3332992367       12.0493520315
  O         6.7526145909       -4.5753766005        1.3395316145
  O         4.9791963518       -1.9007942124        7.2310814632
  O         4.9052963434       -1.7064917717       11.9647145832
  O         8.0464340327       -1.1617330464        1.0886350366
  O         6.3677941307        0.6779078293        6.9050568417
 Ca        -0.3450887192        3.9622760414       -0.5248595321
 Ca         3.2193483882        4.2982476069        5.8975628168
 Ca         2.5329938348        6.7351352782       11.4744854783
 Ca         0.4976716090        4.1090191165        8.5384029486
 Ca         3.4838840386        4.6663324920       14.1930802735
 Ca         2.0512873651        6.4633691637        2.8139140150
  C        -0.3607807531        5.5072154333        4.2525573564
  C         3.4431414876        4.3651197580       10.3664111658
  C         1.8101379620        6.3440698438       16.4229344963
  C        -0.1010802100        4.8849840730       13.0416545135
  C         3.1770918549        4.1468882084        1.6363541301
  C         2.3434642461        6.6419733846        7.9940586011
  O         1.5805819314        2.8950206570        5.2394470223
  O         4.3447984947        3.4937046504       10.6446280540
  O         2.9158902524        5.9212962837       15.9691006575
  O         0.0220418149        7.3766814351        3.9776631291
  O         3.8294357519        6.8065489152        9.7097073991
  O         1.9591178385        9.7190208403       15.6413195759
  O         3.3961533331        6.7250027462        4.4989723043
  O         2.4560891727        4.1780657520        9.5821369007
  O         0.6627902831        6.0912009665       15.9043240425
  O         3.0613856934        2.6354090386       13.5393691667
  O         0.8772918530        5.2650655814        1.2698542630
  O        -0.6251631145        8.0799088954        7.1967331884
  O         0.1993102862        8.2872243710       13.7536049793
  O         3.5010587475        2.9565916128        1.8282147881
  O         2.0944839602        5.5159309216        7.4149747975
  O         0.9771794598        5.1630907856       13.5747875170
  O         3.8475048656        5.1954034240        1.6879151626
  O         3.0480872224        7.5310230697        7.4209052904
 Ca         4.4337117884        2.5591188054       -0.1518547316
 Ca         7.5850205857        2.6390624746        5.9187476999
 Ca         5.8626069546        5.2861202905       11.7852516831
 Ca         4.3521353183        2.6172626401        8.6562557247
 Ca         7.5149503345        2.4311057761       13.7492704212
 Ca         6.1294300801        5.2287048478        2.8468147899
  C         4.6732125840        2.6084119382        4.2598574882
  C         7.7369127104        2.9307735562        9.8158852236
  C         6.3607057054        5.2164946792       15.8160767150
  C         4.0790342880        2.3604468144       12.8002835846
  C         7.4618200396        2.6369076794        1.4000668928
  C         5.9612268030        5.1009037897        7.1008982528
  O         5.7974054027        1.9757541726        4.5010351311
  O         8.8602721459        2.2626462403        9.7057179374
  O         7.5549589603        4.6494075770       15.6984898232
  O         4.6498716917        3.9138470656        4.1223046465
  O         7.8068069878        4.2551741624        9.9900581275
  O         6.2887501097        6.5071711667       15.9439334659
  O         7.6404726012        4.1544863801        4.2367801247
  O         6.5815741789        2.3540111241        9.7765717292
  O         5.2940024953        4.4807988772       15.7981323544
  O         7.6159267475        0.5464250011       12.5975643017
  O         6.2315466581        3.1731978135        1.4077710893
  O         4.9156449832        5.7973595112        6.9481962732
  O         4.2376727847        6.3637757200       12.9158435662
  O         7.5627464634        1.3731759699        1.4998808983
  O         5.8561991275        3.7626779520        7.1403235330
  O         5.2097290289        3.0377196762       12.8186369658
  O         8.5010681211        3.4135663032        1.3330471493
  O         7.1524047163        5.6308519838        7.1825157381
     120
 i =      172, E =     -2172.0973025832
 Ca        -0.1296782270       -0.3024029835       -0.0954619892
 Ca         2.8186547272       -0.1842467568        5.4987167473
 Ca         1.4637060669        2.6163277586       11.6745535347
 Ca        -0.3065945216        0.0803968376        8.5771153336
 Ca         3.0385985305       -0.0656875714       13.8536009130
 Ca         1.3072710792        2.6044141873        3.1244810843
  C         0.0555337818        0.0943881454        4.2443947190
  C         2.5445444990        0.1324881745        9.8829051996
  C         1.3685464405        2.1007921240       15.6706306430
  C        -0.1550030881       -0.0577697842       13.4024774504
  C         2.2833066376       -0.0221997572        1.4575843275
  C         1.1522092931        2.1237360759        6.8614190108
  O         0.7955454087       -0.8385771470        4.2154841014
  O         3.7619689060       -0.2866755655        9.9521039604
  O         2.2588825730        1.1716013761       15.7157898162
  O        -0.3161972347        1.2089476582        4.2965953585
  O         2.2603267759        1.3866760360        9.8546802641
  O         1.6616838168        3.3519172753       15.5547353048
  O         3.5888119606        1.9278158283        4.1506474925
  O         1.5825367342       -0.7776534570        9.7711959007
  O         0.0868980724        1.7786469156       15.8152331288
  O         2.8839861191       -2.3628109954       12.7708799393
  O         1.2763943325        0.7869378042        1.6207797785
  O        -0.1518455499        2.5772302679        7.0065452880
  O        -0.5788752394        3.6804486368       12.8521425532
  O         2.0592201506       -1.3232308586        1.5150720198
  O         1.2524800439        0.7806026927        6.8453676221
  O         0.6504359499        0.3535135738       12.6392342481
  O         3.4519691446        0.4089798245        1.1106541110
  O         2.0611859781        2.7800649953        7.5778191576
 Ca         3.8362932153       -1.6556876078        0.0676069435
 Ca         6.5810697718       -1.4011962079        5.6955690982
 Ca         5.7796238817        0.6950607821       11.3158902879
 Ca         3.2305601576       -2.3085947438        9.0335918232
 Ca         7.2380089755       -1.1044121961       14.0563915019
 Ca         5.5362016215        0.7533805936        2.5827887100
  C         3.3321488212       -3.3650972251        4.1265445843
  C         6.4449511211       -1.6099396851        9.1412365137
  C         5.5061857040        0.7823642115       15.2756153169
  C         4.1564350291       -2.5302363926       12.5152006539
  C         6.9349889599       -1.3045922199        0.4902439095
  C         5.1178608918        0.6228573230        6.9235674096
  O         5.8379440127       -3.5208165790        4.3011301636
  O         9.4265949656       -3.1520631320        9.9335911182
  O         7.7702787371       -0.0946932908       15.9046854180
  O         3.8785476053       -0.4901901414        3.5548453049
  O         6.6524463126       -0.4488695485        9.6065165825
  O         5.1712238373        1.9756714143       14.9528250192
  O         7.8448854647       -0.5027851713        4.0955935790
  O         5.6465698093       -2.4620839012        9.6657063231
  O         4.8344530678       -0.0088955436       15.9930451808
  O         7.4502091763       -4.0331746124       11.7841232191
  O         5.8411398728       -0.9227917529        1.0554689592
  O         4.2531962146        1.5061193159        6.7024783186
  O         3.8407772037        1.3311960428       12.0517490605
  O         6.7491067921       -4.5786543779        1.3424819793
  O         4.9799115455       -1.8961273745        7.2238042589
  O         4.9023519347       -1.7150225149       11.9527429193
  O         8.0484219067       -1.1620824925        1.0882858018
  O         6.3619129766        0.6789225686        6.9061207872
 Ca        -0.3451185621        3.9628951233       -0.5263840068
 Ca         3.2241785725        4.2955041614        5.9041944610
 Ca         2.5335523517        6.7381593888       11.4714756955
 Ca         0.5008929050        4.1043559190        8.5437659908
 Ca         3.4817444480        4.6665268312       14.1923767272
 Ca         2.0532282267        6.4629353275        2.8088930829
  C        -0.3518602119        5.5146490259        4.2571596220
  C         3.4276108489        4.3628794961       10.3906062272
  C         1.8100548262        6.3448292362       16.4221855982
  C        -0.1041991071        4.8847798385       13.0443573082
  C         3.1737214578        4.1441417260        1.6360084086
  C         2.3468361476        6.6444548051        7.9930325647
  O         1.5747651224        2.8807301975        5.2488610847
  O         4.3510773890        3.4946552427       10.6445100877
  O         2.9134925322        5.9218489540       15.9652687979
  O         0.0069090805        7.3672456636        3.9792574979
  O         3.8280397166        6.8075345216        9.7103844620
  O         1.9602095096        9.7172259103       15.6370521101
  O         3.3912983669        6.7203374590        4.5006429383
  O         2.4592578664        4.1712339866        9.5667168362
  O         0.6616274222        6.0906994694       15.9096822248
  O         3.0571455064        2.6365812063       13.5381521799
  O         0.8759422754        5.2656901214        1.2731889739
  O        -0.6304528583        8.0812845231        7.1939851142
  O         0.2122157141        8.3077528139       13.7698884437
  O         3.5037512898        2.9549474563        1.8286824394
  O         2.0929484704        5.5218478005        7.4120975202
  O         0.9718895917        5.1614672360       13.5868580893
  O         3.8407607232        5.1934655931        1.6870513877
  O         3.0515640454        7.5336294481        7.4207692808
 Ca         4.4334957910        2.5576878440       -0.1564308035
 Ca         7.5850924183        2.6378449418        5.9287048150
 Ca         5.8599703228        5.2854892264       11.7835386116
 Ca         4.3447353087        2.6190782688        8.6606213961
 Ca         7.5126239308        2.4312275534       13.7506536137
 Ca         6.1308028889        5.2262530665        2.8407087702
  C         4.6744493165        2.6088586147        4.2608669529
  C         7.7396608766        2.9304855253        9.8166610040
  C         6.3606035981        5.2158959405       15.8172197945
  C         4.0795131595        2.3613962251       12.8009324224
  C         7.4622338855        2.6386890344        1.4015412178
  C         5.9604198811        5.0978405696        7.0988972682
  O         5.7988901185        1.9770792428        4.5001264354
  O         8.8649515402        2.2651829847        9.7049500794
  O         7.5547326811        4.6485378739       15.6973903372
  O         4.6561610356        3.9145492018        4.1271986309
  O         7.8091696796        4.2530386468        9.9908951382
  O         6.2950124855        6.5080157180       15.9480839005
  O         7.6422576261        4.1560589756        4.2368840223
  O         6.5859747460        2.3524084901        9.7764226678
  O         5.2928409319        4.4828840663       15.7987685685
  O         7.6170993435        0.5471830040       12.5969603551
  O         6.2321476309        3.1753199848        1.4102918589
  O         4.9160272540        5.7939343869        6.9415119469
  O         4.2363352115        6.3684898588       12.9179515096
  O         7.5633996690        1.3752722599        1.5040334420
  O         5.8573571185        3.7600399868        7.1391686400
  O         5.2084111265        3.0385898864       12.8191651072
  O         8.5015617926        3.4153246449        1.3325987776
  O         7.1518917026        5.6293916704        7.1807861775
     120
 i =      173, E =     -2172.1119633564
 Ca        -0.1287345275       -0.3027720835       -0.0968817654
 Ca         2.8140636499       -0.1815663557        5.5002395869
 Ca         1.4643347933        2.6175277894       11.6734102248
 Ca        -0.3051656126        0.0824868446        8.5777163495
 Ca         3.0408010671       -0.0656184964       13.8540894291
 Ca         1.3067349293        2.6029216492        3.1265509632
  C         0.0519214110        0.0918649052        4.2434559051
  C         2.5433488172        0.1329503372        9.8826429175
  C         1.3682999109        2.1001462694       15.6719894577
  C        -0.1574168991       -0.0594985170       13.4034274131
  C         2.2812566676       -0.0216126090        1.4576864119
  C         1.1531250708        2.1281197496        6.8501611269
  O         0.7923569607       -0.8383963160        4.2161535644
  O         3.7615136445       -0.2859967751        9.9471375774
  O         2.2570775108        1.1691329468       15.7148944828
  O        -0.3163053436        1.2112791481        4.2967435812
  O         2.2559601371        1.3865298035        9.8554729551
  O         1.6645273684        3.3503038741       15.5595779254
  O         3.5904671253        1.9297816185        4.1480608631
  O         1.5838853955       -0.7790395027        9.7714658728
  O         0.0866556912        1.7798060388       15.8145447825
  O         2.8844343240       -2.3632292915       12.7692087127
  O         1.2754234379        0.7882782351        1.6220644190
  O        -0.1563036189        2.5773986688        7.0053516494
  O        -0.5791307349        3.6806992055       12.8526251805
  O         2.0558138550       -1.3220473355        1.5148529867
  O         1.2472641972        0.7812172555        6.8440185390
  O         0.6521952388        0.3534017756       12.6393593864
  O         3.4520912938        0.4075380136        1.1128594188
  O         2.0600263455        2.7790491458        7.5775596500
 Ca         3.8352183713       -1.6532618777        0.0663573600
 Ca         6.5820001698       -1.3986563470        5.6970583632
 Ca         5.7798167937        0.6955308565       11.3134761194
 Ca         3.2315042184       -2.3089356707        9.0331445557
 Ca         7.2410828735       -1.1045705548       14.0578346003
 Ca         5.5352579472        0.7560956129        2.5790977301
  C         3.3311285145       -3.3721720474        4.1211437039
  C         6.4454241924       -1.6092700875        9.1398216297
  C         5.4991024649        0.7709482306       15.2582793559
  C         4.1530930260       -2.5309587724       12.5134613760
  C         6.9360372747       -1.3038004141        0.4902706992
  C         5.1154228933        0.6241389721        6.9230863102
  O         5.8321060756       -3.5242869396        4.2983064158
  O         9.4245786808       -3.1521182953        9.9329928046
  O         7.7716830090       -0.0949348828       15.9060707604
  O         3.8773068306       -0.4904466904        3.5534682823
  O         6.6534680789       -0.4492001673        9.6094998566
  O         5.1720111311        1.9748961562       14.9534979167
  O         7.8520728567       -0.5113370911        4.0967596768
  O         5.6465016712       -2.4629195947        9.6622384039
  O         4.8344368054       -0.0035162717       16.0038810123
  O         7.4879725459       -4.0362917608       11.7639247379
  O         5.8417816390       -0.9241675498        1.0612503437
  O         4.2507089182        1.5064839823        6.7022276162
  O         3.8402356658        1.3302695197       12.0550037572
  O         6.7481995292       -4.5779569492        1.3448031617
  O         4.9770126638       -1.8964730332        7.2217621319
  O         4.8960110481       -1.7107703222       11.9525999653
  O         8.0505733083       -1.1632950660        1.0887157478
  O         6.3605076358        0.6784788260        6.9074486376
 Ca        -0.3452091156        3.9632870323       -0.5269179393
 Ca         3.2246378160        4.2936676576        5.9083757373
 Ca         2.5340713695        6.7436794723       11.4696300650
 Ca         0.5027090415        4.1002526662        8.5433801340
 Ca         3.4821628393        4.6665530276       14.1923742668
 Ca         2.0547790956        6.4628621590        2.8075698364
  C        -0.3513659199        5.5253461483        4.2578625149
  C         3.4117800719        4.3578375009       10.4069124768
  C         1.8102860300        6.3451764361       16.4205799774
  C        -0.1061039422        4.8824219195       13.0458166815
  C         3.1720361199        4.1435508508        1.6364626907
  C         2.3492893494        6.6449819068        7.9931260394
  O         1.5620583355        2.8681802106        5.2521550309
  O         4.3501404343        3.4979922649       10.6432026684
  O         2.9140288390        5.9234414988       15.9640374839
  O         0.0046192929        7.3545777112        3.9812014623
  O         3.8298823380        6.8098236014        9.7099505915
  O         1.9614498686        9.7155367637       15.6340773741
  O         3.3900462388        6.7198542544        4.5009200657
  O         2.4677255365        4.1680363281        9.5674683588
  O         0.6608711652        6.0909953394       15.9119302595
  O         3.0525616419        2.6368969323       13.5364732972
  O         0.8764906947        5.2618944244        1.2810231939
  O        -0.6318427696        8.0826064841        7.1930469315
  O         0.2216014756        8.3198260263       13.7761532697
  O         3.5024304257        2.9535470615        1.8287415283
  O         2.0918856698        5.5230225724        7.4077483606
  O         0.9762663476        5.1596367224       13.5909521573
  O         3.8408612361        5.1920719385        1.6874027040
  O         3.0529397275        7.5361156284        7.4201036708
 Ca         4.4344155874        2.5542750015       -0.1608449935
 Ca         7.5858128909        2.6372804601        5.9339941378
 Ca         5.8581890135        5.2839889503       11.7804574346
 Ca         4.3387151536        2.6222750123        8.6639903717
 Ca         7.5099428632        2.4316583879       13.7528176082
 Ca         6.1300947175        5.2261657597        2.8369084330
  C         4.6773018861        2.6102747335        4.2627236607
  C         7.7407550705        2.9293453639        9.8170434393
  C         6.3623563861        5.2161426103       15.8176023754
  C         4.0796863815        2.3608876258       12.8007956300
  C         7.4629915705        2.6387130340        1.4024218359
  C         5.9607884643        5.0981307177        7.0965579111
  O         5.8012185210        1.9772550348        4.4995631267
  O         8.8681833476        2.2667889476        9.7045774815
  O         7.5566798455        4.6493535019       15.6968974845
  O         4.6573690852        3.9147631246        4.1323391375
  O         7.8102044535        4.2563998161        9.9912980073
  O         6.2995042483        6.5101012774       15.9496506554
  O         7.6509894076        4.1659199159        4.2377762863
  O         6.5887821767        2.3510166975        9.7768747020
  O         5.2934981702        4.4858152349       15.7981114354
  O         7.6181630962        0.5466860593       12.5954374444
  O         6.2331814533        3.1754808420        1.4112689986
  O         4.9169521322        5.7934582726        6.9386308938
  O         4.2370495530        6.3709703089       12.9211241377
  O         7.5646943661        1.3758593277        1.5072396828
  O         5.8574581042        3.7592476644        7.1394229763
  O         5.2067444432        3.0380985898       12.8199136734
  O         8.5009146349        3.4169776761        1.3330419273
  O         7.1523976996        5.6267835159        7.1791123598
     120
 i =      174, E =     -2172.1286011965
 Ca        -0.1279777719       -0.3035027075       -0.0999171548
 Ca         2.8091662222       -0.1786303502        5.5012282283
 Ca         1.4648924943        2.6193701427       11.6733757021
 Ca        -0.3036602967        0.0846343834        8.5794981887
 Ca         3.0432554181       -0.0659106899       13.8539368040
 Ca         1.3054305220        2.6015165290        3.1299197130
  C         0.0465001545        0.0903719184        4.2426657829
  C         2.5416072805        0.1342482848        9.8820908899
  C         1.3681365358        2.0986484012       15.6732065759
  C        -0.1582198560       -0.0609343327       13.4013983378
  C         2.2789086678       -0.0220945676        1.4593801657
  C         1.1522700140        2.1315265308        6.8354968991
  O         0.7869353585       -0.8389767595        4.2168109344
  O         3.7611131611       -0.2822564501        9.9408366951
  O         2.2548303679        1.1647577261       15.7151110422
  O        -0.3178876427        1.2151785841        4.2965332372
  O         2.2505056591        1.3854810611        9.8574517642
  O         1.6679725276        3.3473569110       15.5663586592
  O         3.5928753731        1.9327775946        4.1466970680
  O         1.5847463499       -0.7806428316        9.7716610597
  O         0.0860535475        1.7806233271       15.8145554613
  O         2.8821348675       -2.3638516679       12.7659364100
  O         1.2730291983        0.7901220231        1.6240720634
  O        -0.1632125840        2.5751418901        7.0045905331
  O        -0.5804778111        3.6796265692       12.8541798173
  O         2.0504917708       -1.3207240995        1.5143047006
  O         1.2426062336        0.7804609355        6.8399716781
  O         0.6511686792        0.3519290454       12.6421630618
  O         3.4505203222        0.4057328536        1.1153515583
  O         2.0583601200        2.7773708732        7.5748969685
 Ca         3.8339167071       -1.6504821442        0.0634087482
 Ca         6.5831628865       -1.3961704867        5.6988963510
 Ca         5.7801957154        0.6957182210       11.3127211453
 Ca         3.2322149517       -2.3102981534        9.0332112355
 Ca         7.2431142090       -1.1036605186       14.0595336900
 Ca         5.5343369354        0.7595358035        2.5738346850
  C         3.3312014984       -3.3677908649        4.1128193658
  C         6.4469594940       -1.6091565386        9.1402093416
  C         5.4953675339        0.7626827445       15.2403689188
  C         4.1518655078       -2.5331231054       12.5117722939
  C         6.9372391440       -1.3026574809        0.4901562558
  C         5.1113676731        0.6250974019        6.9229827696
  O         5.8306891141       -3.5300154149        4.2951822115
  O         9.4238687216       -3.1512742141        9.9342930517
  O         7.7732305530       -0.0945890455       15.9082421739
  O         3.8746108104       -0.4919761887        3.5510081148
  O         6.6537148739       -0.4510171006        9.6104122770
  O         5.1733366619        1.9754991430       14.9534349454
  O         7.8604862893       -0.5192460148        4.0964751346
  O         5.6467395319       -2.4633548693        9.6575948608
  O         4.8322940345        0.0022936216       16.0172473221
  O         7.5149269591       -4.0384922094       11.7475128890
  O         5.8431591552       -0.9266991283        1.0653109729
  O         4.2485076719        1.5070171320        6.7015833616
  O         3.8408406248        1.3282018077       12.0568200416
  O         6.7460699149       -4.5798972035        1.3466750115
  O         4.9754147287       -1.8954871460        7.2180000146
  O         4.8916669221       -1.7119358746       11.9466164611
  O         8.0521402023       -1.1639138116        1.0885336587
  O         6.3560346791        0.6775337961        6.9083204190
 Ca        -0.3456919440        3.9634989032       -0.5284662653
 Ca         3.2266456747        4.2913422446        5.9135765045
 Ca         2.5349548497        6.7474204810       11.4672070816
 Ca         0.5055474617        4.0960193803        8.5456585656
 Ca         3.4816552040        4.6668952066       14.1914736902
 Ca         2.0565898242        6.4619758984        2.8044100193
  C        -0.3460037174        5.5348780089        4.2606043612
  C         3.3973153134        4.3558643716       10.4274822433
  C         1.8105558535        6.3448951054       16.4181979982
  C        -0.1100162914        4.8814792094       13.0468984206
  C         3.1699821360        4.1435412418        1.6366516153
  C         2.3528553835        6.6457914585        7.9920975048
  O         1.5542193478        2.8563948716        5.2565792853
  O         4.3542957681        3.4983890993       10.6419014528
  O         2.9131555135        5.9244098540       15.9620070189
  O        -0.0038752684        7.3439354278        3.9827761456
  O         3.8308906954        6.8113882729        9.7096550409
  O         1.9627517052        9.7140612755       15.6308813536
  O         3.3880917965        6.7173286699        4.5023523927
  O         2.4709178942        4.1656522423        9.5568214490
  O         0.6604942081        6.0907556691       15.9165079701
  O         3.0478937431        2.6376023020       13.5355926965
  O         0.8759049671        5.2604793476        1.2859725965
  O        -0.6357627068        8.0846928794        7.1918155971
  O         0.2341111881        8.3385032266       13.7878421082
  O         3.5029345603        2.9516699339        1.8292730417
  O         2.0908944127        5.5267659465        7.4043795317
  O         0.9773385608        5.1576330695       13.5987114275
  O         3.8369731955        5.1897533945        1.6874706126
  O         3.0548927324        7.5376585953        7.4201128441
 Ca         4.4350105949        2.5519846061       -0.1657987700
 Ca         7.5864963561        2.6363995200        5.9414171889
 Ca         5.8560998176        5.2831737298       11.7784567849
 Ca         4.3324306081        2.6249105853        8.6680489400
 Ca         7.5078143318        2.4317763218       13.7540451893
 Ca         6.1300847514        5.2253174195        2.8320023773
  C         4.6793094220        2.6111290471        4.2642779308
  C         7.7427558756        2.9295966014        9.8178236176
  C         6.3637222444        5.2160766587       15.8183976292
  C         4.0801563755        2.3607802859       12.8007363365
  C         7.4635654279        2.6393242192        1.4034687133
  C         5.9600073124        5.0972304235        7.0945551317
  O         5.8036502706        1.9788320648        4.4983271221
  O         8.8716783901        2.2693201945        9.7033537350
  O         7.5590471442        4.6505412452       15.6962312704
  O         4.6609734526        3.9147769477        4.1365770810
  O         7.8126366001        4.2572654779        9.9914901286
  O         6.3051537355        6.5127206037       15.9524129218
  O         7.6536452833        4.1676259797        4.2381183112
  O         6.5932278499        2.3501016366        9.7767487862
  O         5.2940706356        4.4881497342       15.7979672647
  O         7.6192933323        0.5471851464       12.5943855770
  O         6.2339714639        3.1766690886        1.4128062193
  O         4.9186433940        5.7909511959        6.9346728132
  O         4.2371624386        6.3742207589       12.9246927344
  O         7.5658671974        1.3776902829        1.5106950859
  O         5.8579924127        3.7579611820        7.1389887723
  O         5.2053276981        3.0383377358       12.8204315978
  O         8.5009761696        3.4191077906        1.3332422986
  O         7.1525463417        5.6247384518        7.1775662560
     120
 i =      175, E =     -2172.1439958651
 Ca        -0.1271549227       -0.3039477677       -0.1015968966
 Ca         2.8047223593       -0.1752103078        5.5028692373
 Ca         1.4649393253        2.6192084142       11.6724351993
 Ca        -0.3023560174        0.0866221237        8.5800509464
 Ca         3.0450619108       -0.0658623381       13.8551014119
 Ca         1.3050914079        2.5996240947        3.1313074749
  C         0.0386078462        0.0967196591        4.2420967947
  C         2.5406418168        0.1333742088        9.8814911414
  C         1.3681990589        2.0965837764       15.6745027306
  C        -0.1609518902       -0.0629008679       13.4024505745
  C         2.2771025744       -0.0206524266        1.4603143136
  C         1.1522018412        2.1362174254        6.8230202931
  O         0.7841993687       -0.8407221198        4.2186801614
  O         3.7609286273       -0.2795350336        9.9353015474
  O         2.2535602186        1.1624000096       15.7148057701
  O        -0.3177084872        1.2142198540        4.2960644232
  O         2.2465635324        1.3861056737        9.8593005141
  O         1.6704118627        3.3468968297       15.5718855441
  O         3.5934033127        1.9342475465        4.1458748104
  O         1.5855765881       -0.7817779772        9.7719896189
  O         0.0854126819        1.7817698549       15.8141805938
  O         2.8822672285       -2.3644558392       12.7642241519
  O         1.2720995698        0.7920530613        1.6247550248
  O        -0.1680351667        2.5748436597        7.0026573391
  O        -0.5805440837        3.6800687058       12.8547880786
  O         2.0472458035       -1.3198587284        1.5143187582
  O         1.2369347901        0.7803199860        6.8364459297
  O         0.6540187663        0.3527662372       12.6417324005
  O         3.4486437577        0.4051354583        1.1184848562
  O         2.0571556195        2.7775462178        7.5713578907
 Ca         3.8327013723       -1.6481675966        0.0614833778
 Ca         6.5841484303       -1.3937408397        5.7007906266
 Ca         5.7801492881        0.6969344939       11.3112542823
 Ca         3.2325650421       -2.3104979156        9.0319528324
 Ca         7.2477386514       -1.1029498865       14.0615018099
 Ca         5.5329140724        0.7631305664        2.5696091122
  C         3.3306417212       -3.3671354136        4.1048830510
  C         6.4492396919       -1.6105832485        9.1385372728
  C         5.4858324256        0.7491224840       15.2265464093
  C         4.1495220503       -2.5328554522       12.5125493680
  C         6.9376190827       -1.3019642165        0.4899537652
  C         5.1095447695        0.6257867891        6.9231160737
  O         5.8287079608       -3.5348741278        4.2924365288
  O         9.4217750468       -3.1490372596        9.9348293732
  O         7.7749878212       -0.0957604871       15.9098739098
  O         3.8747708171       -0.4929760399        3.5512504781
  O         6.6537592817       -0.4514300596        9.6124086308
  O         5.1740707627        1.9740150622       14.9509943843
  O         7.8668895114       -0.5246198018        4.0980784376
  O         5.6461006585       -2.4643509710        9.6549812138
  O         4.8304586119        0.0120589290       16.0248195460
  O         7.5429899792       -4.0420111785       11.7420841883
  O         5.8449810175       -0.9282692586        1.0705303688
  O         4.2462033092        1.5085597632        6.7009950316
  O         3.8411501943        1.3269651719       12.0584711159
  O         6.7454009124       -4.5802428892        1.3488290797
  O         4.9732555563       -1.8942737693        7.2158255017
  O         4.8893076598       -1.7109502755       11.9448102230
  O         8.0543784358       -1.1650260153        1.0883095530
  O         6.3544928837        0.6772530859        6.9088971653
 Ca        -0.3455703962        3.9634913208       -0.5281966219
 Ca         3.2277696015        4.2886495349        5.9174159341
 Ca         2.5371183908        6.7530499327       11.4652353515
 Ca         0.5066265283        4.0925498582        8.5457938429
 Ca         3.4824629585        4.6664421662       14.1923473054
 Ca         2.0579162387        6.4614353062        2.8024497037
  C        -0.3451803730        5.5458852717        4.2627323423
  C         3.3845338235        4.3495720226       10.4417986421
  C         1.8109189188        6.3467030309       16.4213084288
  C        -0.1047114532        4.8811114159       13.0495443386
  C         3.1683808798        4.1382471496        1.6371913563
  C         2.3546369088        6.6473519349        7.9924249224
  O         1.5516316248        2.8487028989        5.2656998629
  O         4.3533230453        3.5010224250       10.6420694225
  O         2.9132070435        5.9246029909       15.9599463869
  O        -0.0050556940        7.3305179514        3.9864999772
  O         3.8319126526        6.8139320124        9.7094900722
  O         1.9638840727        9.7122085068       15.6269787242
  O         3.3868657273        6.7126897966        4.5047534409
  O         2.4771740295        4.1608737711        9.5603996602
  O         0.6593429250        6.0900168149       15.9188778450
  O         3.0452403636        2.6377108954       13.5336165047
  O         0.8698758798        5.2653403558        1.2904872168
  O        -0.6382210656        8.0852214583        7.1906622215
  O         0.2514152033        8.3675738049       13.8093559405
  O         3.5021489120        2.9524394052        1.8282034679
  O         2.0900349779        5.5293672539        7.4013242533
  O         0.9748803933        5.1538441236       13.5961884786
  O         3.8367271645        5.1910477453        1.6879533871
  O         3.0564671787        7.5395213413        7.4198567029
 Ca         4.4355727749        2.5480921519       -0.1691338812
 Ca         7.5872475373        2.6355776137        5.9469563767
 Ca         5.8537167226        5.2817270754       11.7749064769
 Ca         4.3264132450        2.6281923760        8.6705403785
 Ca         7.5047956132        2.4313090901       13.7564435722
 Ca         6.1298059844        5.2247955312        2.8280263031
  C         4.6808791890        2.6110242471        4.2653497969
  C         7.7448092059        2.9305581952        9.8183629862
  C         6.3653046931        5.2189828916       15.8187722495
  C         4.0795921318        2.3610494780       12.8015094590
  C         7.4642331211        2.6405245019        1.4044563330
  C         5.9609489156        5.0948968951        7.0934046908
  O         5.8080051160        1.9786030624        4.4993820808
  O         8.8735769842        2.2703133422        9.7032874379
  O         7.5589524789        4.6500593493       15.6941770817
  O         4.6631678873        3.9167752357        4.1410232585
  O         7.8139306605        4.2563294250        9.9917655066
  O         6.3098192851        6.5131678091       15.9534903235
  O         7.6593507399        4.1724085008        4.2386721081
  O         6.5952898324        2.3487017167        9.7769981784
  O         5.2944799737        4.4908929892       15.7979168614
  O         7.6203579497        0.5467875918       12.5924946956
  O         6.2344826056        3.1773129499        1.4139833322
  O         4.9179359455        5.7906390300        6.9316816151
  O         4.2373637548        6.3761679818       12.9270960091
  O         7.5673066040        1.3777995235        1.5136767659
  O         5.8580666018        3.7575073119        7.1385282478
  O         5.2037063552        3.0383249384       12.8213016834
  O         8.5006641353        3.4204813654        1.3336561441
  O         7.1543251861        5.6229922948        7.1755853137
     120
 i =      176, E =     -2172.1609362555
 Ca        -0.1264489938       -0.3046559075       -0.1038558290
 Ca         2.7996868235       -0.1715943754        5.5045455413
 Ca         1.4652438769        2.6202523354       11.6716128775
 Ca        -0.3010525590        0.0885878264        8.5811700825
 Ca         3.0469179313       -0.0659578285       13.8557434410
 Ca         1.3043361950        2.5976617859        3.1340225548
  C         0.0335266374        0.0959670737        4.2412603189
  C         2.5393361858        0.1344928172        9.8813454599
  C         1.3680478931        2.0956200531       15.6754086998
  C        -0.1609634905       -0.0638491107       13.3995346935
  C         2.2757193559       -0.0206162951        1.4615592444
  C         1.1521682788        2.1407332060        6.8087629664
  O         0.7799811150       -0.8414121215        4.2197823817
  O         3.7610042025       -0.2757703672        9.9298387188
  O         2.2519243162        1.1588593970       15.7148179589
  O        -0.3186696384        1.2176620528        4.2956125471
  O         2.2416951067        1.3851048741        9.8612916486
  O         1.6737521789        3.3446893041       15.5785781398
  O         3.5952098015        1.9369749436        4.1442154541
  O         1.5867999692       -0.7831917824        9.7722382615
  O         0.0848955838        1.7830169899       15.8140374735
  O         2.8801078397       -2.3643359048       12.7615430631
  O         1.2700408184        0.7941279366        1.6255535142
  O        -0.1743646990        2.5735018538        7.0012479579
  O        -0.5810861963        3.6789698209       12.8555147535
  O         2.0430941893       -1.3181203799        1.5139252185
  O         1.2314563653        0.7797640639        6.8331136272
  O         0.6536696412        0.3515736431       12.6442144640
  O         3.4477199181        0.4041069170        1.1212267503
  O         2.0566931708        2.7768744088        7.5681919347
 Ca         3.8313948362       -1.6458926267        0.0587785766
 Ca         6.5852131641       -1.3913890114        5.7026521961
 Ca         5.7800542338        0.6974501826       11.3096877548
 Ca         3.2331668133       -2.3108950213        9.0308839417
 Ca         7.2511442182       -1.1024309961       14.0635670909
 Ca         5.5317014218        0.7668014534        2.5647945960
  C         3.3310236017       -3.3621201565        4.0962129849
  C         6.4508622363       -1.6108950210        9.1391715913
  C         5.4798709038        0.7389055303       15.2077381313
  C         4.1485120456       -2.5349821271       12.5126467644
  C         6.9385656051       -1.3006534080        0.4903121883
  C         5.1070071202        0.6273280524        6.9230188085
  O         5.8263470470       -3.5404968475        4.2887448359
  O         9.4196002914       -3.1471953049        9.9356333834
  O         7.7767877291       -0.0964319948       15.9120372626
  O         3.8732420434       -0.4938108571        3.5508480385
  O         6.6539025434       -0.4536588397        9.6136824379
  O         5.1749054788        1.9729869425       14.9498879714
  O         7.8754496467       -0.5323732656        4.0985156517
  O         5.6460035580       -2.4649369993        9.6513535238
  O         4.8265960957        0.0184278410       16.0383382240
  O         7.5707005714       -4.0444751918       11.7281182783
  O         5.8464817740       -0.9308168238        1.0754824130
  O         4.2446147456        1.5088566124        6.7004789681
  O         3.8419697044        1.3251234835       12.0605407489
  O         6.7435207568       -4.5815253866        1.3507668688
  O         4.9712752143       -1.8937203483        7.2123869100
  O         4.8858949772       -1.7096305763       11.9417231739
  O         8.0560665383       -1.1661596969        1.0879624336
  O         6.3510614415        0.6767682604        6.9095809237
 Ca        -0.3455778294        3.9634940394       -0.5285174914
 Ca         3.2294583279        4.2860722188        5.9221287811
 Ca         2.5385900991        6.7583154755       11.4627920929
 Ca         0.5085059633        4.0888587891        8.5473037262
 Ca         3.4824025419        4.6662709408       14.1925103469
 Ca         2.0592058024        6.4610444129        2.7997485669
  C        -0.3404938019        5.5560637771        4.2655650017
  C         3.3689953709        4.3466052910       10.4624751225
  C         1.8113986666        6.3464925093       16.4189879662
  C        -0.1068803320        4.8805811072       13.0493524655
  C         3.1670518272        4.1385801534        1.6376316247
  C         2.3581347052        6.6486663318        7.9911747195
  O         1.5453366596        2.8381503776        5.2704408510
  O         4.3557752820        3.5017486519       10.6413013174
  O         2.9123605999        5.9258112515       15.9582121010
  O        -0.0112104940        7.3167367570        3.9898377169
  O         3.8330144585        6.8165091832        9.7092667489
  O         1.9648213645        9.7097007768       15.6235225729
  O         3.3855647229        6.7101999737        4.5066676235
  O         2.4796971978        4.1564115748        9.5526843018
  O         0.6592856259        6.0899835129       15.9226890644
  O         3.0405680326        2.6383975436       13.5327159379
  O         0.8683403383        5.2656406641        1.2948749390
  O        -0.6419356859        8.0869814908        7.1892962115
  O         0.2657955930        8.3884865937       13.8226283267
  O         3.5020330145        2.9509062746        1.8281295556
  O         2.0891673265        5.5332133134        7.3984679907
  O         0.9777534033        5.1506990807       13.5995470607
  O         3.8334789900        5.1892357317        1.6887520815
  O         3.0577394636        7.5410772311        7.4200149361
 Ca         4.4365081390        2.5446594134       -0.1736852793
 Ca         7.5880867814        2.6346953473        5.9533518865
 Ca         5.8514118466        5.2802237571       11.7716389704
 Ca         4.3198746474        2.6316784654        8.6741369994
 Ca         7.5018829500        2.4315189804       13.7587510458
 Ca         6.1301499590        5.2242997900        2.8236358006
  C         4.6821529733        2.6112402179        4.2671063862
  C         7.7461553882        2.9307769274        9.8192884006
  C         6.3662604182        5.2195820187       15.8193211579
  C         4.0804876349        2.3610709611       12.8015261010
  C         7.4646664953        2.6406266242        1.4054737962
  C         5.9598618692        5.0941987714        7.0915507527
  O         5.8111807338        1.9799219476        4.4989228006
  O         8.8760471368        2.2724615069        9.7021584427
  O         7.5605373139        4.6510942869       15.6924153379
  O         4.6662931614        3.9173705464        4.1457509214
  O         7.8156870006        4.2561507269        9.9917882906
  O         6.3150862456        6.5157867581       15.9557928654
  O         7.6617165067        4.1741259800        4.2390358409
  O         6.5988729697        2.3475139635        9.7769130235
  O         5.2948154688        4.4932398336       15.7979138470
  O         7.6212676974        0.5466093448       12.5909109314
  O         6.2352031739        3.1782836665        1.4153467823
  O         4.9195368363        5.7881424946        6.9280380744
  O         4.2374562522        6.3791885804       12.9301903541
  O         7.5686417919        1.3792378118        1.5172000180
  O         5.8584799971        3.7567964159        7.1378210913
  O         5.2023127483        3.0386233207       12.8221689886
  O         8.5005975804        3.4225392550        1.3340460841
  O         7.1550162532        5.6208709433        7.1737770589
     120
 i =      177, E =     -2172.1781636392
 Ca        -0.1259605718       -0.3051619061       -0.1056497868
 Ca         2.7947256380       -0.1681076904        5.5066814196
 Ca         1.4660610355        2.6214098325       11.6710724880
 Ca        -0.2997706452        0.0906120914        8.5817539454
 Ca         3.0501116655       -0.0658007031       13.8558438244
 Ca         1.3042224671        2.5959360275        3.1361962926
  C         0.0293953652        0.0934963874        4.2401760038
  C         2.5375522461        0.1351409823        9.8804588755
  C         1.3675839815        2.0940220798       15.6764707142
  C        -0.1608770841       -0.0642998820       13.3989047294
  C         2.2733182384       -0.0200976128        1.4623908731
  C         1.1516947521        2.1453983974        6.7947336468
  O         0.7756612672       -0.8414846678        4.2216747053
  O         3.7608389653       -0.2723722886        9.9232256282
  O         2.2507733318        1.1552545900       15.7147699612
  O        -0.3196064158        1.2201943689        4.2955623801
  O         2.2367858742        1.3839764099        9.8629640231
  O         1.6761815872        3.3423348572       15.5846326774
  O         3.5987930687        1.9397925566        4.1411866577
  O         1.5875871269       -0.7847377863        9.7720281533
  O         0.0841239143        1.7841677531       15.8140285041
  O         2.8777551924       -2.3658381855       12.7603875492
  O         1.2671715859        0.7960990379        1.6275132224
  O        -0.1805165502        2.5720872651        6.9989607445
  O        -0.5819610144        3.6788207217       12.8562595070
  O         2.0386074803       -1.3165079567        1.5141109707
  O         1.2267239476        0.7792886407        6.8284524856
  O         0.6522091584        0.3491301321       12.6468685192
  O         3.4458812306        0.4028054018        1.1235262966
  O         2.0549862979        2.7774026971        7.5662822853
 Ca         3.8303615834       -1.6425602443        0.0576006143
 Ca         6.5862077061       -1.3882364680        5.7054649246
 Ca         5.7800687401        0.6991370089       11.3082488201
 Ca         3.2331025248       -2.3117868114        9.0307983472
 Ca         7.2569100714       -1.1016560129       14.0652137706
 Ca         5.5301149306        0.7697865896        2.5608102408
  C         3.3320328530       -3.3621677453        4.0877950969
  C         6.4517648837       -1.6104963730        9.1390167291
  C         5.4722342598        0.7278157735       15.1883315964
  C         4.1464442670       -2.5352586681       12.5119160749
  C         6.9394264013       -1.2985019587        0.4904239509
  C         5.1042835029        0.6284394226        6.9228798869
  O         5.8210149455       -3.5444658901        4.2850665236
  O         9.4180360169       -3.1439366041        9.9351050060
  O         7.7788792135       -0.0969823204       15.9142470918
  O         3.8731115837       -0.4963889342        3.5494755538
  O         6.6537149189       -0.4554756235        9.6159834614
  O         5.1749598612        1.9723387967       14.9492681583
  O         7.8858138198       -0.5416118481        4.1004052588
  O         5.6453241979       -2.4650940254        9.6468487559
  O         4.8226616030        0.0262463653       16.0497496769
  O         7.5877937471       -4.0504264981       11.7159041343
  O         5.8482107337       -0.9320433095        1.0811385993
  O         4.2426619060        1.5097444061        6.6994526219
  O         3.8420434770        1.3224499170       12.0616979272
  O         6.7422921497       -4.5820912906        1.3526535534
  O         4.9676423253       -1.8944138980        7.2105081663
  O         4.8820547408       -1.7077019299       11.9393890684
  O         8.0579747943       -1.1672904078        1.0872217157
  O         6.3482109737        0.6745359148        6.9100902474
 Ca        -0.3460926354        3.9632732785       -0.5289866369
 Ca         3.2291964473        4.2829276143        5.9263112963
 Ca         2.5410649542        6.7643912796       11.4608315197
 Ca         0.5110471648        4.0845276965        8.5467584161
 Ca         3.4838741199        4.6658563345       14.1925690825
 Ca         2.0612762170        6.4598078796        2.7978684341
  C        -0.3379576251        5.5704630566        4.2669380570
  C         3.3567667338        4.3420823507       10.4815290933
  C         1.8122008949        6.3463757976       16.4181954932
  C        -0.1072448485        4.8791637465       13.0497558449
  C         3.1663072934        4.1388451753        1.6383247987
  C         2.3613822984        6.6497393999        7.9903611106
  O         1.5400645759        2.8293586433        5.2779922785
  O         4.3580715700        3.5017750389       10.6399806403
  O         2.9119434721        5.9264579851       15.9569764950
  O        -0.0145116067        7.3035764761        3.9925642526
  O         3.8352559903        6.8195709562        9.7088957044
  O         1.9667114383        9.7078448041       15.6197455295
  O         3.3851273575        6.7049775320        4.5094381805
  O         2.4827117918        4.1539110582        9.5493809514
  O         0.6594321399        6.0896195766       15.9265208785
  O         3.0367881214        2.6389996297       13.5309887961
  O         0.8658917925        5.2659143979        1.3000077149
  O        -0.6452864402        8.0891942043        7.1888424364
  O         0.2824629503        8.4140543960       13.8406507874
  O         3.5012760073        2.9490400579        1.8278225834
  O         2.0885550170        5.5363271702        7.3952133310
  O         0.9797341651        5.1469622741       13.6006002486
  O         3.8315915164        5.1876712795        1.6903866306
  O         3.0591761800        7.5420246508        7.4203131604
 Ca         4.4376712762        2.5405385206       -0.1787111120
 Ca         7.5889694738        2.6337455643        5.9597825535
 Ca         5.8486294508        5.2788946658       11.7678844433
 Ca         4.3136576291        2.6352758276        8.6773916350
 Ca         7.4988605684        2.4307299527       13.7608582592
 Ca         6.1280394653        5.2242210699        2.8187481280
  C         4.6850464676        2.6120074451        4.2686214026
  C         7.7481812352        2.9322155397        9.8202331487
  C         6.3687485620        5.2214830560       15.8195845824
  C         4.0808274887        2.3606906454       12.8013828182
  C         7.4654208911        2.6410410010        1.4064587712
  C         5.9593614197        5.0934423864        7.0901241534
  O         5.8163394341        1.9810312498        4.4982576572
  O         8.8782492290        2.2748173766        9.7020355050
  O         7.5632320934        4.6521848610       15.6908640765
  O         4.6681917556        3.9180885525        4.1504038310
  O         7.8178765300        4.2571025966        9.9918434233
  O         6.3206654559        6.5188117835       15.9565815252
  O         7.6665495451        4.1761412290        4.2397524203
  O         6.6026338238        2.3466464254        9.7767051595
  O         5.2964464168        4.4965590744       15.7977458366
  O         7.6227684168        0.5466242657       12.5887192435
  O         6.2359334168        3.1790127251        1.4164878360
  O         4.9212352150        5.7867137553        6.9256891215
  O         4.2385079489        6.3815494583       12.9346178346
  O         7.5704698360        1.3806742954        1.5203337627
  O         5.8584966305        3.7564442756        7.1376808257
  O         5.2004882703        3.0386161882       12.8229117363
  O         8.5005416317        3.4249199820        1.3348025989
  O         7.1566898816        5.6182833604        7.1714936525
     120
 i =      178, E =     -2172.1948724446
 Ca        -0.1254546061       -0.3057441753       -0.1073090176
 Ca         2.7895401798       -0.1640097118        5.5090070617
 Ca         1.4661797647        2.6212754220       11.6701150624
 Ca        -0.2984567264        0.0926938725        8.5821080793
 Ca         3.0525670141       -0.0655696111       13.8567036140
 Ca         1.3042340193        2.5938656517        3.1380494763
  C         0.0259944631        0.0897517936        4.2392120178
  C         2.5360836450        0.1356383285        9.8797411087
  C         1.3671618816        2.0929102435       15.6774799613
  C        -0.1602027933       -0.0645605746       13.3971962319
  C         2.2714796118       -0.0195327431        1.4634276945
  C         1.1518940918        2.1507396592        6.7804110090
  O         0.7703626139       -0.8411821444        4.2233604832
  O         3.7614995047       -0.2683685269        9.9175105127
  O         2.2499111784        1.1519636029       15.7143462210
  O        -0.3205982385        1.2231861940        4.2950052077
  O         2.2323583793        1.3827245335        9.8650983889
  O         1.6789522865        3.3404374264       15.5908918608
  O         3.6009736348        1.9421134555        4.1390915064
  O         1.5884731373       -0.7862432054        9.7720868550
  O         0.0834883056        1.7853241382       15.8139615309
  O         2.8759774571       -2.3663886095       12.7591391763
  O         1.2648818465        0.7984287372        1.6288199770
  O        -0.1863418088        2.5711252000        6.9966190522
  O        -0.5819047952        3.6786693532       12.8566557350
  O         2.0346967966       -1.3150017882        1.5141746279
  O         1.2215355414        0.7784943905        6.8238792789
  O         0.6513842720        0.3473000521       12.6500749413
  O         3.4443138688        0.4023325532        1.1264680151
  O         2.0540487726        2.7781194440        7.5634136004
 Ca         3.8291415110       -1.6396264175        0.0559572441
 Ca         6.5874420598       -1.3852700878        5.7081405957
 Ca         5.7799050708        0.7011163091       11.3064795240
 Ca         3.2330805443       -2.3120732817        9.0295374419
 Ca         7.2635826990       -1.1008783645       14.0675423278
 Ca         5.5284192663        0.7735655485        2.5565318931
  C         3.3322668754       -3.3599430667        4.0785570097
  C         6.4532356939       -1.6107527550        9.1393790198
  C         5.4629609016        0.7155940748       15.1676538202
  C         4.1452098674       -2.5359788079       12.5130983567
  C         6.9405453210       -1.2962943015        0.4909481142
  C         5.1025136125        0.6300503057        6.9227663854
  O         5.8165039567       -3.5492215395        4.2815362983
  O         9.4155505904       -3.1394206756        9.9346337237
  O         7.7811874932       -0.0985843966       15.9164020708
  O         3.8740849082       -0.4988951354        3.5500978917
  O         6.6534045772       -0.4577856842        9.6180299902
  O         5.1753671931        1.9703542970       14.9472638547
  O         7.8951563506       -0.5479393416        4.1019038777
  O         5.6448230168       -2.4656405985        9.6433902437
  O         4.8177770737        0.0342670086       16.0611467754
  O         7.6081356847       -4.0556068702       11.7050857991
  O         5.8500202878       -0.9334655257        1.0871431970
  O         4.2413281787        1.5103466169        6.6987669948
  O         3.8422695125        1.3202813558       12.0630230480
  O         6.7406988917       -4.5825242909        1.3548519963
  O         4.9644481714       -1.8939605166        7.2080726080
  O         4.8793830178       -1.7054780938       11.9374188079
  O         8.0600807129       -1.1685839348        1.0862930744
  O         6.3461440400        0.6733436095        6.9101800649
 Ca        -0.3461194061        3.9629531415       -0.5285949339
 Ca         3.2296875525        4.2796213926        5.9303500750
 Ca         2.5441437840        6.7707928240       11.4586027720
 Ca         0.5127485732        4.0805691901        8.5463967909
 Ca         3.4854892818        4.6650466098       14.1936824013
 Ca         2.0633223071        6.4588755139        2.7957729568
  C        -0.3340771643        5.5847324828        4.2686588437
  C         3.3449931083        4.3364970147       10.5011853155
  C         1.8129413038        6.3462391476       16.4170872384
  C        -0.1073669773        4.8782723526       13.0490275761
  C         3.1660030230        4.1397618320        1.6390307674
  C         2.3644845761        6.6516515722        7.9891753460
  O         1.5358014408        2.8203505311        5.2880451083
  O         4.3594057712        3.5023060011       10.6396831360
  O         2.9106494574        5.9272505429       15.9555687692
  O        -0.0173073950        7.2882363774        3.9974229206
  O         3.8368995734        6.8233202830        9.7084970277
  O         1.9684619596        9.7052790757       15.6155220702
  O         3.3840389947        6.6987196484        4.5127556098
  O         2.4863793217        4.1470867120        9.5477909813
  O         0.6596217669        6.0892536528       15.9299406987
  O         3.0332183479        2.6394742078       13.5296039692
  O         0.8641311110        5.2660044612        1.3038343902
  O        -0.6491547775        8.0908837703        7.1878089560
  O         0.2963169428        8.4356651232       13.8566474291
  O         3.5009161325        2.9469902876        1.8270662484
  O         2.0876852461        5.5397006868        7.3926921501
  O         0.9829603693        5.1431867590       13.6003220613
  O         3.8291166981        5.1863384439        1.6921479527
  O         3.0606069536        7.5432509046        7.4207932571
 Ca         4.4388931184        2.5358745253       -0.1831219057
 Ca         7.5898512119        2.6326588770        5.9660829137
 Ca         5.8456129756        5.2771387863       11.7634237798
 Ca         4.3072700408        2.6390939759        8.6800693286
 Ca         7.4952645954        2.4300619215       13.7637651944
 Ca         6.1265463529        5.2241031351        2.8139411856
  C         4.6869836792        2.6121506588        4.2699840402
  C         7.7498285925        2.9334036548        9.8212303465
  C         6.3705127068        5.2234310235       15.8196675911
  C         4.0816030733        2.3606001511       12.8013330375
  C         7.4659393825        2.6411998752        1.4075444028
  C         5.9586250243        5.0926677291        7.0889700170
  O         5.8215610055        1.9816205043        4.4983008266
  O         8.8801110299        2.2770836144        9.7019956125
  O         7.5644205837        4.6524609614       15.6883023945
  O         4.6703845904        3.9194428158        4.1552913630
  O         7.8195501522        4.2567950954        9.9920473671
  O         6.3257420314        6.5214667021       15.9572703696
  O         7.6708883436        4.1781695157        4.2405521323
  O         6.6058804815        2.3455739898        9.7766506948
  O         5.2974301299        4.4999750881       15.7978433675
  O         7.6241479364        0.5460435110       12.5861515102
  O         6.2365012119        3.1798055325        1.4177545703
  O         4.9226902696        5.7847965429        6.9229338953
  O         4.2391297452        6.3842809006       12.9378297958
  O         7.5723564213        1.3819457595        1.5236705693
  O         5.8585824435        3.7560656635        7.1371566407
  O         5.1983898003        3.0387336645       12.8239436651
  O         8.5004603851        3.4271864885        1.3354534108
  O         7.1583976457        5.6159116263        7.1687000064
     120
 i =      179, E =     -2172.2107691993
 Ca        -0.1246012850       -0.3058070804       -0.1092498654
 Ca         2.7845535499       -0.1600470174        5.5110058382
 Ca         1.4661748202        2.6205457302       11.6697051642
 Ca        -0.2962425050        0.0953529046        8.5824072723
 Ca         3.0563557675       -0.0651700340       13.8572219780
 Ca         1.3045440057        2.5919528272        3.1393906627
  C         0.0214718744        0.0849979229        4.2384867868
  C         2.5340609093        0.1356604149        9.8779231791
  C         1.3667972175        2.0911142296       15.6790666653
  C        -0.1597573893       -0.0644946506       13.3982569087
  C         2.2689091329       -0.0193215880        1.4651326239
  C         1.1519653081        2.1565720196        6.7661697843
  O         0.7637142323       -0.8400576797        4.2251532089
  O         3.7622800581       -0.2631910925        9.9108799895
  O         2.2492001832        1.1484675947       15.7138855578
  O        -0.3222213048        1.2264738157        4.2940984706
  O         2.2272739696        1.3807715271        9.8669825013
  O         1.6815803628        3.3372917251       15.5959639778
  O         3.6039834311        1.9440726756        4.1361161740
  O         1.5884041064       -0.7880375031        9.7723631327
  O         0.0827968226        1.7859895982       15.8137576270
  O         2.8750332933       -2.3675222056       12.7585535214
  O         1.2631053926        0.8014494167        1.6320022397
  O        -0.1930366733        2.5694387232        6.9943183751
  O        -0.5814698488        3.6793614198       12.8575921096
  O         2.0297886932       -1.3143554255        1.5144734925
  O         1.2177969552        0.7774805081        6.8160624262
  O         0.6500843547        0.3447661774       12.6538671750
  O         3.4421261166        0.4016931703        1.1294716272
  O         2.0518539094        2.7791994413        7.5630754387
 Ca         3.8284068406       -1.6357268155        0.0550567400
 Ca         6.5891618467       -1.3822442920        5.7112664064
 Ca         5.7798290913        0.7042459340       11.3050537589
 Ca         3.2334210505       -2.3134814074        9.0291690131
 Ca         7.2715614598       -1.1001872779       14.0694587888
 Ca         5.5265173189        0.7772773385        2.5521191344
  C         3.3314038909       -3.3582601445        4.0684996050
  C         6.4553065239       -1.6120502438        9.1402124004
  C         5.4530386392        0.7042010471       15.1464467711
  C         4.1447893534       -2.5358974939       12.5139607662
  C         6.9424575426       -1.2940548919        0.4923468320
  C         5.1004354439        0.6308461641        6.9232643710
  O         5.8100898212       -3.5521554509        4.2790173991
  O         9.4145315319       -3.1316646977        9.9342413811
  O         7.7835615420       -0.1006607857       15.9182098278
  O         3.8769497400       -0.5043729998        3.5510478531
  O         6.6532795116       -0.4604768019        9.6208470757
  O         5.1763389056        1.9684055513       14.9460699609
  O         7.9048244318       -0.5524489278        4.1029796931
  O         5.6441165870       -2.4673497196        9.6398959024
  O         4.8131569543        0.0421823355       16.0715033482
  O         7.6199476744       -4.0586354422       11.6987560756
  O         5.8523231659       -0.9348217789        1.0934390943
  O         4.2406422146        1.5107504508        6.6983709233
  O         3.8417394622        1.3184243451       12.0646320282
  O         6.7394163391       -4.5834524938        1.3574534601
  O         4.9606857204       -1.8917957427        7.2059601996
  O         4.8772445776       -1.7048179639       11.9322246959
  O         8.0629966330       -1.1704813089        1.0851306743
  O         6.3443321227        0.6710454067        6.9093148287
 Ca        -0.3463485899        3.9635630318       -0.5290048544
 Ca         3.2293267249        4.2760293390        5.9342551727
 Ca         2.5472343099        6.7760946185       11.4571239431
 Ca         0.5151736188        4.0762554198        8.5452098841
 Ca         3.4879315859        4.6638379869       14.1950229343
 Ca         2.0663025898        6.4573689523        2.7939957168
  C        -0.3320223661        5.6012847525        4.2706486670
  C         3.3389338640        4.3297387084       10.5180205853
  C         1.8132645145        6.3470739259       16.4156161799
  C        -0.1072687169        4.8775996763       13.0484874981
  C         3.1659262725        4.1409181638        1.6397756880
  C         2.3665693927        6.6548930782        7.9871659821
  O         1.5320028828        2.8104558988        5.3019539660
  O         4.3619245669        3.5022286021       10.6386268124
  O         2.9088483491        5.9286836454       15.9543501301
  O        -0.0147615682        7.2674588882        4.0016467984
  O         3.8384982796        6.8272774631        9.7083292059
  O         1.9715136913        9.7030537889       15.6110677228
  O         3.3808851434        6.6873566324        4.5166173510
  O         2.4919648387        4.1380265937        9.5484630897
  O         0.6593865851        6.0888755930       15.9338028336
  O         3.0296801465        2.6389140001       13.5289109321
  O         0.8644112774        5.2650921862        1.3063061093
  O        -0.6548379300        8.0924718355        7.1872524932
  O         0.3062527409        8.4445455046       13.8733465238
  O         3.5008534780        2.9441287145        1.8252984401
  O         2.0863408048        5.5432975567        7.3900349812
  O         0.9858015544        5.1412524065       13.6008279086
  O         3.8254278027        5.1857645423        1.6965799924
  O         3.0625456852        7.5451788853        7.4209617805
 Ca         4.4396383373        2.5311805968       -0.1878647885
 Ca         7.5899670893        2.6308215128        5.9739169840
 Ca         5.8420279282        5.2756309818       11.7587494808
 Ca         4.3010668172        2.6422048158        8.6826721300
 Ca         7.4915641041        2.4284923803       13.7663664415
 Ca         6.1227865186        5.2235965722        2.8080689269
  C         4.6903588977        2.6124424259        4.2705899977
  C         7.7518860444        2.9349585081        9.8224805936
  C         6.3732091321        5.2254987791       15.8193489792
  C         4.0819679817        2.3604782040       12.8014023307
  C         7.4665849845        2.6419511818        1.4086983184
  C         5.9583234076        5.0918820716        7.0885912313
  O         5.8282105575        1.9821877385        4.4976667198
  O         8.8829587887        2.2804641530        9.7033118847
  O         7.5656300592        4.6520995017       15.6858438230
  O         4.6725332656        3.9219402810        4.1597975252
  O         7.8198126427        4.2572528598        9.9930390783
  O         6.3317349307        6.5238844836       15.9569829224
  O         7.6767380096        4.1788619875        4.2416055784
  O         6.6097258200        2.3449952904        9.7767817105
  O         5.2990070443        4.5041774478       15.7977722051
  O         7.6271520081        0.5459404201       12.5822024017
  O         6.2366160360        3.1806459747        1.4192666147
  O         4.9242507557        5.7822353254        6.9203216657
  O         4.2407668615        6.3874241236       12.9409227289
  O         7.5744859953        1.3838085441        1.5265952705
  O         5.8583419334        3.7552671571        7.1368864433
  O         5.1955397640        3.0381387185       12.8247997579
  O         8.5005336032        3.4300836263        1.3366000079
  O         7.1608134959        5.6131100168        7.1649665202
     120
 i =      180, E =     -2172.2261713146
 Ca        -0.1239029204       -0.3061649457       -0.1112661121
 Ca         2.7793655377       -0.1560335398        5.5132738510
 Ca         1.4662638289        2.6203506127       11.6690538269
 Ca        -0.2944327922        0.0979961435        8.5828249458
 Ca         3.0595401380       -0.0648567311       13.8578295984
 Ca         1.3045784094        2.5902153158        3.1412015062
  C         0.0157679233        0.0834116215        4.2376869517
  C         2.5323695628        0.1357934925        9.8765610315
  C         1.3665156154        2.0892952694       15.6805117455
  C        -0.1603642873       -0.0650574389       13.3988958961
  C         2.2663248437       -0.0186722810        1.4664116660
  C         1.1515809977        2.1618773278        6.7511713958
  O         0.7587445666       -0.8398491071        4.2270608359
  O         3.7624438097       -0.2586545815        9.9046427465
  O         2.2480366043        1.1451501322       15.7134320701
  O        -0.3232437749        1.2288377666        4.2934944570
  O         2.2221117298        1.3792286120        9.8689354442
  O         1.6841794925        3.3346207894       15.6013694685
  O         3.6075383117        1.9464382289        4.1328603649
  O         1.5887812687       -0.7897494572        9.7724217067
  O         0.0821635194        1.7869323534       15.8137062674
  O         2.8736615227       -2.3689026739       12.7578571389
  O         1.2607830327        0.8038061585        1.6345543144
  O        -0.1993173907        2.5681079755        6.9920902036
  O        -0.5816581036        3.6796627777       12.8583407336
  O         2.0253185771       -1.3132633903        1.5147187148
  O         1.2138824899        0.7768280168        6.8093675060
  O         0.6502128069        0.3429768094       12.6565729849
  O         3.4402435514        0.4006661096        1.1324355296
  O         2.0501359849        2.7797034857        7.5622819169
 Ca         3.8275151421       -1.6321431771        0.0538246454
 Ca         6.5905629187       -1.3789648738        5.7144903486
 Ca         5.7801784774        0.7068622083       11.3035313868
 Ca         3.2335183696       -2.3144909179        9.0287594065
 Ca         7.2789746169       -1.0991338580       14.0714425314
 Ca         5.5247497468        0.7812032407        2.5475510021
  C         3.3312183238       -3.3571803874        4.0589725034
  C         6.4567135518       -1.6127277938        9.1402432350
  C         5.4431519886        0.6919732996       15.1257559177
  C         4.1435443852       -2.5352889713       12.5139002056
  C         6.9438998311       -1.2919244607        0.4931162218
  C         5.0977907564        0.6315518424        6.9233221434
  O         5.8037167578       -3.5559988283        4.2758536369
  O         9.4134361591       -3.1250660130        9.9340649142
  O         7.7860123934       -0.1016619790       15.9206184376
  O         3.8795116605       -0.5088676938        3.5515444426
  O         6.6532033361       -0.4622881280        9.6235024768
  O         5.1767538623        1.9667720677       14.9446195553
  O         7.9149471651       -0.5594381413        4.1044051484
  O         5.6434509936       -2.4684734520        9.6358197462
  O         4.8081881365        0.0503915107       16.0820301116
  O         7.6323452739       -4.0627134059       11.6915331318
  O         5.8543619143       -0.9360494508        1.0995336665
  O         4.2392594603        1.5115196718        6.6977465816
  O         3.8413753448        1.3162600605       12.0657597410
  O         6.7381857959       -4.5840647680        1.3599859761
  O         4.9567372305       -1.8911313599        7.2042410477
  O         4.8749336490       -1.7036837155       11.9290362757
  O         8.0657568590       -1.1719314543        1.0841901261
  O         6.3422117061        0.6689056345        6.9091430618
 Ca        -0.3466975252        3.9636750796       -0.5293694635
 Ca         3.2293197944        4.2727260651        5.9386778528
 Ca         2.5505496880        6.7816306153       11.4552789063
 Ca         0.5174588807        4.0717920513        8.5444349661
 Ca         3.4901839168        4.6631534295       14.1958190016
 Ca         2.0691786050        6.4557113277        2.7921895107
  C        -0.3309003658        5.6169491594        4.2729639895
  C         3.3299972850        4.3229032290       10.5346558857
  C         1.8133743639        6.3483602844       16.4152318079
  C        -0.1073977443        4.8762160045       13.0483368431
  C         3.1651975611        4.1406400202        1.6406107421
  C         2.3689002368        6.6566622264        7.9862301776
  O         1.5279119707        2.8005652628        5.3123289746
  O         4.3644871579        3.5023697988       10.6379816903
  O         2.9080547598        5.9297135842       15.9531189186
  O        -0.0154674403        7.2483898302        4.0046502714
  O         3.8403831961        6.8309086784        9.7076858427
  O         1.9743215786        9.7007618122       15.6068278596
  O         3.3790243802        6.6787146496        4.5198396409
  O         2.4954318281        4.1320156191        9.5468926748
  O         0.6589454020        6.0883573441       15.9375544881
  O         3.0265968339        2.6387266004       13.5277537576
  O         0.8633958912        5.2644402115        1.3107161493
  O        -0.6590451658        8.0944259160        7.1862886987
  O         0.3204739188        8.4614910131       13.8937696483
  O         3.5003329996        2.9420624566        1.8241474935
  O         2.0852192988        5.5462518258        7.3868272551
  O         0.9884448823        5.1390879189       13.6004219878
  O         3.8233457839        5.1851855598        1.7000131515
  O         3.0646179186        7.5470635526        7.4209091922
 Ca         4.4408265638        2.5262335115       -0.1929519945
 Ca         7.5907399763        2.6295288654        5.9811248025
 Ca         5.8386534154        5.2740967627       11.7542342957
 Ca         4.2945327343        2.6459109613        8.6856537213
 Ca         7.4879785314        2.4272125523       13.7689063697
 Ca         6.1198312591        5.2234013060        2.8024125998
  C         4.6940683891        2.6132268858        4.2716798869
  C         7.7541170889        2.9363932351        9.8235080645
  C         6.3759436865        5.2274761787       15.8191725606
  C         4.0817014534        2.3602780865       12.8016711169
  C         7.4673657689        2.6426824794        1.4099009368
  C         5.9583778801        5.0909546909        7.0876706641
  O         5.8335416731        1.9830726700        4.4964757663
  O         8.8857501921        2.2832597354        9.7038067154
  O         7.5678538464        4.6526173550       15.6836372513
  O         4.6742921411        3.9232777857        4.1642596118
  O         7.8208066210        4.2584447180        9.9935920688
  O         6.3375006680        6.5265859082       15.9572574604
  O         7.6820976528        4.1806593654        4.2428240993
  O         6.6135508267        2.3441197600        9.7767805324
  O         5.3007191084        4.5080812134       15.7975904286
  O         7.6294143227        0.5455624772       12.5787325125
  O         6.2370308461        3.1813003719        1.4207862316
  O         4.9255040300        5.7806343108        6.9179312977
  O         4.2420128081        6.3899893663       12.9448927760
  O         7.5763625135        1.3852462908        1.5296838705
  O         5.8581328986        3.7545846101        7.1367480488
  O         5.1932384299        3.0378847728       12.8255167199
  O         8.5004812505        3.4322358272        1.3374875089
  O         7.1630140461        5.6104945844        7.1614947784
     120
 i =      181, E =     -2172.2408587862
 Ca        -0.1229925036       -0.3068933967       -0.1134046138
 Ca         2.7737823161       -0.1512561267        5.5152331093
 Ca         1.4647515716        2.6173929781       11.6682631315
 Ca        -0.2925614290        0.1014063159        8.5827344955
 Ca         3.0605939261       -0.0644898939       13.8592896850
 Ca         1.3046325365        2.5888197961        3.1442778628
  C         0.0100705798        0.0806936608        4.2370751560
  C         2.5309485740        0.1362663081        9.8753365063
  C         1.3659827033        2.0877419862       15.6816676168
  C        -0.1592661461       -0.0649365281       13.3992511317
  C         2.2629138090       -0.0179526987        1.4683099984
  C         1.1512458537        2.1670925789        6.7338492270
  O         0.7516035866       -0.8400736245        4.2282078473
  O         3.7627765560       -0.2523024302        9.9014372838
  O         2.2459936987        1.1400592843       15.7129420194
  O        -0.3249614087        1.2314456326        4.2919132184
  O         2.2169340100        1.3777017585        9.8715598351
  O         1.6875512841        3.3337407630       15.6081847328
  O         3.6092615906        1.9481971163        4.1333813531
  O         1.5893423676       -0.7914787957        9.7726108453
  O         0.0815684710        1.7876353488       15.8141367530
  O         2.8732889867       -2.3691097943       12.7570312475
  O         1.2577302833        0.8059340262        1.6382075418
  O        -0.2048733185        2.5662159640        6.9896366899
  O        -0.5805091715        3.6796612887       12.8584854759
  O         2.0210410891       -1.3124117959        1.5144681796
  O         1.2106288453        0.7752782362        6.8026770713
  O         0.6500215945        0.3425933148       12.6591781886
  O         3.4367950971        0.4005200687        1.1357206085
  O         2.0494796383        2.7816911890        7.5574524813
 Ca         3.8262229173       -1.6289243103        0.0521230300
 Ca         6.5921169304       -1.3748233104        5.7178352959
 Ca         5.7812939938        0.7103069918       11.3017435639
 Ca         3.2330587018       -2.3151818207        9.0276030897
 Ca         7.2884552194       -1.0964788510       14.0748273163
 Ca         5.5231193993        0.7871890329        2.5421408381
  C         3.3290053452       -3.3537459586        4.0478349267
  C         6.4581403128       -1.6129109013        9.1402419228
  C         5.4312137231        0.6800595958       15.1059916572
  C         4.1441772154       -2.5350790780       12.5161248306
  C         6.9462700857       -1.2897912215        0.4945467952
  C         5.0954738288        0.6327380730        6.9221370901
  O         5.7969261795       -3.5601091169        4.2732024005
  O         9.4137790641       -3.1155817237        9.9354887723
  O         7.7892093482       -0.1030989616       15.9238640812
  O         3.8843197346       -0.5149248973        3.5549679680
  O         6.6532731281       -0.4636745875        9.6248049598
  O         5.1776263685        1.9627520304       14.9391825041
  O         7.9230891227       -0.5623019747        4.1049198609
  O         5.6438965011       -2.4693896982        9.6324752710
  O         4.8015934087        0.0589613553       16.0905488231
  O         7.6371668643       -4.0644222707       11.6925494335
  O         5.8566159725       -0.9375822517        1.1050687944
  O         4.2383586756        1.5124361242        6.6977773704
  O         3.8402165106        1.3147281771       12.0651061690
  O         6.7361364188       -4.5847081530        1.3629487277
  O         4.9530719023       -1.8888954120        7.2026984411
  O         4.8748706731       -1.7009929973       11.9268730473
  O         8.0689366861       -1.1726007824        1.0828488335
  O         6.3404114371        0.6688039801        6.9080084800
 Ca        -0.3468538853        3.9633313580       -0.5293374039
 Ca         3.2308103184        4.2690899901        5.9431282318
 Ca         2.5559705281        6.7860729154       11.4522385601
 Ca         0.5185175279        4.0673400868        8.5438118007
 Ca         3.4935054069        4.6622358746       14.1981700610
 Ca         2.0729655759        6.4534225103        2.7897824844
  C        -0.3273034127        5.6343733700        4.2763413414
  C         3.3255704022        4.3130222690       10.5467570719
  C         1.8133073276        6.3502732697       16.4150737980
  C        -0.1087764409        4.8759768499       13.0468679855
  C         3.1649234510        4.1415357028        1.6415973905
  C         2.3710423617        6.6569683630        7.9855765719
  O         1.5273125662        2.7919857528        5.3283357314
  O         4.3667814351        3.5024496789       10.6412352350
  O         2.9054575441        5.9301514636       15.9515539007
  O        -0.0150456693        7.2346040292        4.0102259561
  O         3.8409364172        6.8357679677        9.7055426097
  O         1.9782666685        9.6981376024       15.6022711451
  O         3.3784544572        6.6697232168        4.5246333508
  O         2.4973136934        4.1224894419        9.5451111251
  O         0.6579264121        6.0873008103       15.9412668274
  O         3.0248856584        2.6386808933       13.5280075448
  O         0.8629724469        5.2615223712        1.3128825162
  O        -0.6631373256        8.0965826728        7.1845678633
  O         0.3258372323        8.4834873816       13.9082162836
  O         3.5004570352        2.9396920749        1.8221254094
  O         2.0832911236        5.5484722091        7.3839418295
  O         0.9940141930        5.1367042374       13.6003011334
  O         3.8220718578        5.1844662629        1.6991873409
  O         3.0664566707        7.5491243387        7.4218573388
 Ca         4.4423811368        2.5203192719       -0.1972815992
 Ca         7.5924714797        2.6282427095        5.9884012012
 Ca         5.8354209019        5.2723287567       11.7492054028
 Ca         4.2877224777        2.6497517880        8.6870667865
 Ca         7.4840116970        2.4260792215       13.7720996241
 Ca         6.1179261791        5.2235878907        2.7964686942
  C         4.6961042446        2.6133691241        4.2724203631
  C         7.7570725010        2.9391237034        9.8244801716
  C         6.3782823560        5.2299894719       15.8185636777
  C         4.0807825970        2.3597785621       12.8020608760
  C         7.4680846076        2.6434110040        1.4114398361
  C         5.9586026064        5.0898028526        7.0866697651
  O         5.8365551415        1.9835873056        4.4954388214
  O         8.8877767954        2.2857013874        9.7023368736
  O         7.5691036828        4.6522646510       15.6800097696
  O         4.6765304503        3.9240840873        4.1684015353
  O         7.8243848154        4.2587180284        9.9935773923
  O         6.3422908719        6.5294503664       15.9578736817
  O         7.6852190275        4.1802917423        4.2452777403
  O         6.6173904201        2.3436931367        9.7774773661
  O         5.3024513518        4.5121185927       15.7977630248
  O         7.6309966188        0.5440099195       12.5745590841
  O         6.2371847667        3.1818061754        1.4223803469
  O         4.9268506908        5.7793240457        6.9150951962
  O         4.2423942248        6.3927690745       12.9477037274
  O         7.5788587385        1.3866033152        1.5333870888
  O         5.8580396846        3.7538804630        7.1365896749
  O         5.1900007809        3.0374564019       12.8262010818
  O         8.5001644482        3.4341975067        1.3378069344
  O         7.1661212022        5.6089744511        7.1569087328
     120
 i =      182, E =     -2172.2546308578
 Ca        -0.1218640636       -0.3069208562       -0.1164651969
 Ca         2.7678888772       -0.1468563913        5.5170374152
 Ca         1.4641564393        2.6169797905       11.6685069796
 Ca        -0.2895425094        0.1051632941        8.5834899406
 Ca         3.0639180392       -0.0644611784       13.8593378759
 Ca         1.3043142539        2.5872390867        3.1469436643
  C         0.0008679097        0.0796900024        4.2364305776
  C         2.5288903950        0.1360988781        9.8733677712
  C         1.3659199126        2.0856576027       15.6836842737
  C        -0.1609640559       -0.0657719511       13.4015277411
  C         2.2591383432       -0.0178118349        1.4707721948
  C         1.1504659082        2.1726110665        6.7161814892
  O         0.7451890295       -0.8401346921        4.2293024624
  O         3.7621736349       -0.2465613899        9.8950546860
  O         2.2441303632        1.1351528231       15.7115180222
  O        -0.3262552025        1.2337004080        4.2909567424
  O         2.2110509641        1.3758030274        9.8738673011
  O         1.6906392452        3.3311686508       15.6148094057
  O         3.6133673369        1.9506507637        4.1303199978
  O         1.5895086626       -0.7935583338        9.7727869299
  O         0.0811507670        1.7878598845       15.8140812210
  O         2.8725720548       -2.3705896075       12.7561288680
  O         1.2554059353        0.8077830600        1.6437140711
  O        -0.2119326320        2.5640799785        6.9880086142
  O        -0.5809071725        3.6798126692       12.8599303303
  O         2.0149242442       -1.3123714214        1.5148236043
  O         1.2081926613        0.7750565604        6.7943517906
  O         0.6508234354        0.3415068163       12.6610280231
  O         3.4338112037        0.3988639365        1.1385149971
  O         2.0467501664        2.7822460783        7.5570950502
 Ca         3.8253952484       -1.6248532137        0.0507333815
 Ca         6.5953067115       -1.3718677998        5.7210005087
 Ca         5.7823246216        0.7133064468       11.3004387181
 Ca         3.2342639692       -2.3171092295        9.0275428741
 Ca         7.2967907219       -1.0958433352       14.0760644848
 Ca         5.5210669334        0.7915594572        2.5365540083
  C         3.3276779893       -3.3548029800        4.0375903847
  C         6.4601677977       -1.6139255066        9.1402342064
  C         5.4207915420        0.6702228463       15.0888464787
  C         4.1432814585       -2.5340835862       12.5140338473
  C         6.9485777244       -1.2877172548        0.4957480074
  C         5.0920562221        0.6328753287        6.9222087293
  O         5.7897253384       -3.5628761283        4.2705121782
  O         9.4168251263       -3.1084022579        9.9382414661
  O         7.7912311946       -0.1042509622       15.9266659998
  O         3.8856622015       -0.5234851107        3.5554791188
  O         6.6532197006       -0.4650528114        9.6273833416
  O         5.1789373284        1.9619488171       14.9383324339
  O         7.9328096674       -0.5680788172        4.1069106724
  O         5.6440942963       -2.4715080372        9.6275680412
  O         4.7985157897        0.0673126517       16.0982441135
  O         7.6438392907       -4.0701685899       11.6887749468
  O         5.8590249676       -0.9387746220        1.1102696005
  O         4.2370784862        1.5138240469        6.6973574195
  O         3.8397760042        1.3126222796       12.0673407417
  O         6.7355703810       -4.5855418276        1.3668461696
  O         4.9491806413       -1.8866544174        7.1996641107
  O         4.8722935631       -1.7031742698       11.9207867071
  O         8.0725731293       -1.1736875110        1.0821790062
  O         6.3374887576        0.6677098257        6.9085564410
 Ca        -0.3470785968        3.9644122986       -0.5303248077
 Ca         3.2311571208        4.2660466659        5.9483555314
 Ca         2.5589983755        6.7911676793       11.4509256848
 Ca         0.5214238462        4.0619501711        8.5433197145
 Ca         3.4956448649        4.6615650356       14.1986948392
 Ca         2.0771404690        6.4519258782        2.7880896676
  C        -0.3250647870        5.6510251811        4.2782341843
  C         3.3194980314        4.3049354843       10.5585400792
  C         1.8130390090        6.3534968770       16.4145801004
  C        -0.1083469266        4.8751503629       13.0490504987
  C         3.1639383812        4.1399732317        1.6418372537
  C         2.3726985785        6.6586148652        7.9843930445
  O         1.5219455018        2.7806558212        5.3427163197
  O         4.3709160737        3.5026293006       10.6402546009
  O         2.9044948480        5.9313081195       15.9498249829
  O        -0.0156447523        7.2162151850        4.0120092156
  O         3.8412420542        6.8395335465        9.7045548702
  O         1.9832061730        9.6956821339       15.5986230921
  O         3.3762081732        6.6606720464        4.5267367355
  O         2.5018327999        4.1176517936        9.5436497038
  O         0.6564421486        6.0872706933       15.9459813822
  O         3.0220328334        2.6391153610       13.5266633232
  O         0.8636271503        5.2593280067        1.3166181196
  O        -0.6679510444        8.0979101763        7.1832919747
  O         0.3315130931        8.5000398459       13.9226243238
  O         3.5002751200        2.9382357175        1.8206147176
  O         2.0816784091        5.5517445916        7.3798532232
  O         0.9940437570        5.1367649268       13.6028375535
  O         3.8220477778        5.1828719404        1.6996080744
  O         3.0689873279        7.5517194969        7.4216081615
 Ca         4.4432848411        2.5155222086       -0.2030108329
 Ca         7.5930239591        2.6267629425        5.9973936278
 Ca         5.8316480255        5.2711898400       11.7448146349
 Ca         4.2805914079        2.6523161207        8.6898589206
 Ca         7.4803092620        2.4242141816       13.7744415567
 Ca         6.1129836898        5.2225552151        2.7891501738
  C         4.7006224342        2.6152509828        4.2729597867
  C         7.7605174694        2.9406060206        9.8251580633
  C         6.3816006414        5.2310828215       15.8179737077
  C         4.0796300904        2.3595616565       12.8026016540
  C         7.4688975123        2.6449118976        1.4129963569
  C         5.9598545565        5.0885085036        7.0852112456
  O         5.8397006642        1.9845973127        4.4930635971
  O         8.8924407562        2.2902806236        9.7017708296
  O         7.5720149610        4.6525803965       15.6789792189
  O         4.6781761994        3.9253852530        4.1720694205
  O         7.8263020217        4.2626388232        9.9946701979
  O         6.3479995662        6.5319907225       15.9581225700
  O         7.6923587879        4.1848434994        4.2480791878
  O         6.6220238530        2.3426550895        9.7777499383
  O         5.3040543673        4.5158563101       15.7976856619
  O         7.6336835440        0.5437803682       12.5701272766
  O         6.2373886122        3.1824690877        1.4246089561
  O         4.9277826589        5.7773894848        6.9124529567
  O         4.2434894032        6.3958440219       12.9522066639
  O         7.5804992189        1.3883644816        1.5369182334
  O         5.8577247430        3.7524685793        7.1369957493
  O         5.1878035227        3.0368522879       12.8261140442
  O         8.4996179083        3.4363194907        1.3381878888
  O         7.1683222992        5.6068306575        7.1535929902
     120
 i =      183, E =     -2172.2674777842
 Ca        -0.1207293968       -0.3076388253       -0.1187684411
 Ca         2.7618170863       -0.1412468368        5.5194120168
 Ca         1.4613411285        2.6126644433       11.6674662035
 Ca        -0.2871357893        0.1095565650        8.5828568917
 Ca         3.0631111374       -0.0640740350       13.8612307720
 Ca         1.3044647082        2.5856779711        3.1500347119
  C        -0.0062952630        0.0772398326        4.2360061161
  C         2.5276287756        0.1358900800        9.8723706216
  C         1.3657511183        2.0845489949       15.6850261157
  C        -0.1602407904       -0.0655051142       13.4008517098
  C         2.2563883961       -0.0170629524        1.4727715507
  C         1.1508438893        2.1786324499        6.6991464421
  O         0.7387431072       -0.8401080787        4.2302960492
  O         3.7622726594       -0.2391813513        9.8928769461
  O         2.2419557795        1.1314842937       15.7097164608
  O        -0.3272995387        1.2359748412        4.2889031941
  O         2.2063452300        1.3745791725        9.8767640112
  O         1.6939208345        3.3293213933       15.6197415697
  O         3.6153671744        1.9519311129        4.1288435089
  O         1.5902028587       -0.7954715037        9.7729836187
  O         0.0809141567        1.7884708550       15.8145233968
  O         2.8728410080       -2.3703003537       12.7560532275
  O         1.2532549908        0.8092901305        1.6471929720
  O        -0.2169846338        2.5635633123        6.9864382251
  O        -0.5793920861        3.6799617757       12.8600168758
  O         2.0115070083       -1.3121700498        1.5149570041
  O         1.2046553708        0.7738346850        6.7872101914
  O         0.6526758560        0.3414636080       12.6645252811
  O         3.4314936430        0.3987642661        1.1423605405
  O         2.0467522383        2.7835688947        7.5543738386
 Ca         3.8239593635       -1.6219260130        0.0490512111
 Ca         6.5976249361       -1.3678140020        5.7245034128
 Ca         5.7840234993        0.7175590464       11.2979276711
 Ca         3.2341154008       -2.3168803458        9.0253924928
 Ca         7.3075766692       -1.0929210165       14.0792127240
 Ca         5.5192100555        0.7989367779        2.5302668227
  C         3.3256683646       -3.3506779776        4.0256412796
  C         6.4618128676       -1.6153347667        9.1411162142
  C         5.4062293695        0.6613564678       15.0734413746
  C         4.1438061633       -2.5335871424       12.5163991689
  C         6.9506155863       -1.2837645841        0.4975088237
  C         5.0911666935        0.6337876583        6.9217155239
  O         5.7829190383       -3.5665502084        4.2682585429
  O         9.4193973392       -3.0980633154        9.9409431152
  O         7.7944849741       -0.1060269934       15.9307409277
  O         3.8928866077       -0.5318441873        3.5617595970
  O         6.6527965050       -0.4670848991        9.6288274463
  O         5.1796644517        1.9572725641       14.9319950172
  O         7.9397097265       -0.5687408725        4.1067789313
  O         5.6438842339       -2.4732703339        9.6253988567
  O         4.7918268851        0.0758505667       16.1038698324
  O         7.6443223346       -4.0739391210       11.6936168413
  O         5.8612742129       -0.9394356010        1.1156525001
  O         4.2366811178        1.5147984425        6.6978848332
  O         3.8387396182        1.3115376211       12.0667821841
  O         6.7342887310       -4.5864885265        1.3709642171
  O         4.9443176043       -1.8852253874        7.1972964228
  O         4.8740607949       -1.7008355159       11.9197906759
  O         8.0764939934       -1.1739144434        1.0808643347
  O         6.3364102491        0.6680043325        6.9069678691
 Ca        -0.3467866469        3.9639958282       -0.5297375881
 Ca         3.2334341640        4.2626215223        5.9533534913
 Ca         2.5655444744        6.7955871252       11.4487221730
 Ca         0.5215628345        4.0572822604        8.5424498296
 Ca         3.4995158617        4.6606739113       14.2016721844
 Ca         2.0818447918        6.4495316096        2.7862939934
  C        -0.3223996537        5.6683981231        4.2809807462
  C         3.3162339378        4.2931714932       10.5660175525
  C         1.8130806336        6.3565539371       16.4141068772
  C        -0.1077496900        4.8749971096       13.0469801186
  C         3.1641077312        4.1392916085        1.6426824277
  C         2.3742199022        6.6611989408        7.9829742749
  O         1.5230780462        2.7730238912        5.3603575701
  O         4.3724384510        3.5034323582       10.6437437931
  O         2.9021221179        5.9323943536       15.9487830435
  O        -0.0158784996        7.1952808500        4.0177534985
  O         3.8424542889        6.8451495229        9.7022790599
  O         1.9884131847        9.6920274993       15.5947686099
  O         3.3726794858        6.6502991041        4.5305526381
  O         2.5038186238        4.1068444023        9.5458614480
  O         0.6554269883        6.0867775747       15.9488448111
  O         3.0215942415        2.6385539100       13.5273712027
  O         0.8641181953        5.2564344059        1.3177925837
  O        -0.6726844368        8.0984384370        7.1801155819
  O         0.3356994609        8.5097891464       13.9361014956
  O         3.5003483190        2.9363267508        1.8184244371
  O         2.0800887717        5.5547377250        7.3781108454
  O         0.9992027614        5.1363671817       13.5988194995
  O         3.8215678459        5.1819286903        1.7013580043
  O         3.0713384024        7.5536467078        7.4220797440
 Ca         4.4451925733        2.5085629441       -0.2072850470
 Ca         7.5952541855        2.6256491615        6.0046691179
 Ca         5.8281492983        5.2692757683       11.7392572324
 Ca         4.2734298062        2.6560489390        8.6905465827
 Ca         7.4757200018        2.4227329603       13.7782933683
 Ca         6.1104462876        5.2228310245        2.7827226299
  C         4.7029406476        2.6154921281        4.2733458368
  C         7.7633868784        2.9425621832        9.8256900720
  C         6.3841272598        5.2333259763       15.8168911221
  C         4.0780939662        2.3594870439       12.8036689400
  C         7.4693715346        2.6452380188        1.4148038353
  C         5.9605976207        5.0877239906        7.0842562271
  O         5.8425564240        1.9846304377        4.4920458699
  O         8.8950610546        2.2938227470        9.7009604416
  O         7.5729437085        4.6523269069       15.6751865944
  O         4.6797362146        3.9268474045        4.1757606380
  O         7.8277905830        4.2635812229        9.9952882379
  O         6.3523610787        6.5347019598       15.9580999614
  O         7.6956045860        4.1865082569        4.2512885694
  O         6.6260266267        2.3423113755        9.7782848518
  O         5.3059195537        4.5196252133       15.7981416509
  O         7.6351012001        0.5409908254       12.5643501032
  O         6.2373556123        3.1825971003        1.4268356028
  O         4.9284439184        5.7759224117        6.9102234764
  O         4.2432417902        6.3989372900       12.9546202353
  O         7.5823831776        1.3893388668        1.5404256315
  O         5.8574283651        3.7518898842        7.1368887469
  O         5.1848183093        3.0368349144       12.8266839551
  O         8.4992470548        3.4371428981        1.3380421943
  O         7.1708745434        5.6053611599        7.1486708972
     120
 i =      184, E =     -2172.2802271129
 Ca        -0.1194492980       -0.3080686803       -0.1222591256
 Ca         2.7551740998       -0.1360293582        5.5212931356
 Ca         1.4591388803        2.6104708229       11.6677306478
 Ca        -0.2836327423        0.1148989578        8.5829325485
 Ca         3.0640264941       -0.0641517534       13.8616027208
 Ca         1.3040828182        2.5843629981        3.1538189506
  C        -0.0163793878        0.0764407050        4.2353788145
  C         2.5255388361        0.1357131028        9.8707320839
  C         1.3655329672        2.0823003482       15.6869758363
  C        -0.1623023496       -0.0664286719       13.4031342096
  C         2.2523978941       -0.0167506141        1.4752999303
  C         1.1500527211        2.1840842404        6.6816495485
  O         0.7321068424       -0.8403076695        4.2314724081
  O         3.7617674293       -0.2323442565        9.8866094717
  O         2.2391029877        1.1268893290       15.7073922521
  O        -0.3284796554        1.2379086098        4.2875257417
  O         2.2002317107        1.3736855284        9.8795670184
  O         1.6969435036        3.3260964876       15.6245952645
  O         3.6192546374        1.9540014858        4.1253279993
  O         1.5906133585       -0.7978770883        9.7729120559
  O         0.0806557429        1.7887981277       15.8148780128
  O         2.8726975078       -2.3713868988       12.7554397451
  O         1.2509921175        0.8102971205        1.6525344189
  O        -0.2239852369        2.5625736989        6.9857971393
  O        -0.5793734619        3.6801332860       12.8613421172
  O         2.0058291301       -1.3123531928        1.5153505353
  O         1.2016206164        0.7732673756        6.7796074065
  O         0.6548440410        0.3405796799       12.6671795133
  O         3.4286489256        0.3971087870        1.1459854193
  O         2.0449004728        2.7835845918        7.5540087051
 Ca         3.8226823719       -1.6180155837        0.0474941587
 Ca         6.6007058226       -1.3637703549        5.7278437638
 Ca         5.7861702205        0.7214160393       11.2962928660
 Ca         3.2348138577       -2.3181456115        9.0247373025
 Ca         7.3177062045       -1.0905315109       14.0811963255
 Ca         5.5169338899        0.8052517319        2.5235802034
  C         3.3244069457       -3.3510693052        4.0146531791
  C         6.4629318746       -1.6160731248        9.1413189505
  C         5.3942464282        0.6552929497       15.0618694425
  C         4.1429321379       -2.5327362137       12.5148435708
  C         6.9516674677       -1.2801247885        0.4972017743
  C         5.0875349874        0.6338117157        6.9213709646
  O         5.7768984295       -3.5687614859        4.2662581983
  O         9.4232388590       -3.0897278633        9.9430924400
  O         7.7969871647       -0.1067273070       15.9349957674
  O         3.8976046592       -0.5420747484        3.5648074079
  O         6.6527018730       -0.4682607258        9.6304710175
  O         5.1809950099        1.9559154729       14.9282585510
  O         7.9489309398       -0.5724265656        4.1065039223
  O         5.6444111656       -2.4748710791        9.6208042588
  O         4.7881678805        0.0849583669       16.1087170341
  O         7.6469081697       -4.0794134721       11.6933006786
  O         5.8633948176       -0.9396619472        1.1205104666
  O         4.2352846400        1.5163903985        6.6978313143
  O         3.8379165400        1.3097758815       12.0678265737
  O         6.7336734449       -4.5882996443        1.3755557630
  O         4.9397764073       -1.8840088322        7.1940023495
  O         4.8727970980       -1.7023269114       11.9147118229
  O         8.0803292025       -1.1736663466        1.0801275438
  O         6.3339525898        0.6669317228        6.9066496250
 Ca        -0.3469218632        3.9643770315       -0.5305734022
 Ca         3.2349613136        4.2591447906        5.9590315810
 Ca         2.5705261656        6.7995203742       11.4478400612
 Ca         0.5234535167        4.0510051060        8.5416918068
 Ca         3.5026714161        4.6606435062       14.2026764086
 Ca         2.0871837493        6.4469524622        2.7841077207
  C        -0.3207817782        5.6855268346        4.2825877162
  C         3.3106622423        4.2815608067       10.5751947387
  C         1.8128109119        6.3604263113       16.4146758422
  C        -0.1073647746        4.8741267526       13.0483985235
  C         3.1630226801        4.1368398742        1.6431164003
  C         2.3755716962        6.6624295207        7.9814872597
  O         1.5199369744        2.7625414451        5.3760763818
  O         4.3763026596        3.5044104859       10.6444161927
  O         2.9006398477        5.9335341390       15.9471176201
  O        -0.0192746074        7.1748091191        4.0202582650
  O         3.8443171139        6.8487763571        9.7002580653
  O         1.9946985663        9.6895609861       15.5916395253
  O         3.3684892434        6.6394023966        4.5327821430
  O         2.5079669097        4.1013565644        9.5467357872
  O         0.6536558175        6.0866970173       15.9530013986
  O         3.0201370110        2.6382108538       13.5266699292
  O         0.8644395931        5.2532009141        1.3205352662
  O        -0.6769639020        8.0992873203        7.1776987081
  O         0.3421142183        8.5193833911       13.9504639867
  O         3.5003254689        2.9346085228        1.8168658579
  O         2.0785741307        5.5582058353        7.3748239231
  O         0.9998279659        5.1374397865       13.5990025017
  O         3.8222058117        5.1799976224        1.7036942992
  O         3.0742880162        7.5557281012        7.4225653727
 Ca         4.4466335530        2.5026949064       -0.2129013304
 Ca         7.5971346512        2.6245482601        6.0138050249
 Ca         5.8247710146        5.2682270878       11.7353488899
 Ca         4.2657205060        2.6585923552        8.6923029424
 Ca         7.4718155537        2.4206388714       13.7810669457
 Ca         6.1057849837        5.2222743056        2.7748241546
  C         4.7070087387        2.6170602748        4.2735644536
  C         7.7670447591        2.9444896993        9.8261452769
  C         6.3879081378        5.2349530875       15.8161239730
  C         4.0760519625        2.3590501467       12.8046765686
  C         7.4702059527        2.6465133458        1.4167077126
  C         5.9625248554        5.0863580904        7.0826580443
  O         5.8451418680        1.9851936711        4.4898959296
  O         8.8998186131        2.2987453689        9.7004758991
  O         7.5758137852        4.6527977291       15.6737491359
  O         4.6817916183        3.9281267484        4.1794347669
  O         7.8292612937        4.2675852379        9.9966576003
  O         6.3577591743        6.5373657729       15.9580253708
  O         7.7020605310        4.1917839415        4.2547602144
  O         6.6311819454        2.3417564969        9.7785517183
  O         5.3083655371        4.5233472772       15.7982959860
  O         7.6368427947        0.5394663911       12.5587026094
  O         6.2375281873        3.1829891949        1.4295233048
  O         4.9287963446        5.7747536959        6.9078678351
  O         4.2433130219        6.4019714932       12.9585737755
  O         7.5838334896        1.3906201254        1.5440976321
  O         5.8570524795        3.7506966425        7.1375284165
  O         5.1822124549        3.0366957635       12.8266476707
  O         8.4987013429        3.4382733706        1.3377528626
  O         7.1724365507        5.6033848644        7.1448011339
     120
 i =      185, E =     -2172.2922359032
 Ca        -0.1182172387       -0.3086098893       -0.1248995757
 Ca         2.7479498448       -0.1297175675        5.5242390113
 Ca         1.4560464651        2.6070289156       11.6672750073
 Ca        -0.2803394107        0.1204332563        8.5818687406
 Ca         3.0632902648       -0.0640362824       13.8624943248
 Ca         1.3043680540        2.5823895316        3.1577067278
  C        -0.0265940065        0.0756136516        4.2346338015
  C         2.5239450604        0.1356399699        9.8697873713
  C         1.3651736237        2.0807434537       15.6883058320
  C        -0.1630696725       -0.0664872286       13.4041702116
  C         2.2496937677       -0.0158232177        1.4773033872
  C         1.1499675924        2.1901962620        6.6664520259
  O         0.7272771078       -0.8405763836        4.2332886274
  O         3.7620764772       -0.2260535718        9.8802219543
  O         2.2366522203        1.1229782821       15.7049500840
  O        -0.3288024836        1.2396008863        4.2860339975
  O         2.1945920523        1.3732249839        9.8822574378
  O         1.6994788233        3.3226004705       15.6281424047
  O         3.6226068870        1.9554466649        4.1206494406
  O         1.5919041354       -0.8000023118        9.7727390680
  O         0.0805513197        1.7897911924       15.8151543844
  O         2.8729609132       -2.3716178253       12.7559030681
  O         1.2490660468        0.8110215827        1.6562438649
  O        -0.2309394491        2.5635452597        6.9848788852
  O        -0.5785161356        3.6802360626       12.8617729812
  O         2.0016738930       -1.3119521810        1.5159062844
  O         1.1982482058        0.7733653403        6.7740396627
  O         0.6573236174        0.3394406353       12.6696647237
  O         3.4271866932        0.3964116172        1.1502660893
  O         2.0451196620        2.7847294916        7.5532829602
 Ca         3.8213479133       -1.6148434492        0.0464505388
 Ca         6.6038714198       -1.3596880114        5.7314106082
 Ca         5.7880694522        0.7258329791       11.2929779715
 Ca         3.2353735808       -2.3179799117        9.0225008286
 Ca         7.3305898849       -1.0882414357       14.0834783407
 Ca         5.5140613431        0.8120792731        2.5174973591
  C         3.3240494060       -3.3519759539        4.0036230338
  C         6.4637866305       -1.6171584828        9.1416704782
  C         5.3799496824        0.6504097478       15.0531998110
  C         4.1426355099       -2.5318838981       12.5145453799
  C         6.9517590274       -1.2781142674        0.4961921487
  C         5.0858834185        0.6343393673        6.9209832759
  O         5.7689552401       -3.5691639923        4.2632634641
  O         9.4258604669       -3.0801909385        9.9442930431
  O         7.7995412280       -0.1082355957       15.9400768136
  O         3.9050944581       -0.5504287740        3.5705214693
  O         6.6526467622       -0.4697024892        9.6327321620
  O         5.1816184446        1.9529630655       14.9226684104
  O         7.9623213984       -0.5786000668        4.1047959623
  O         5.6443654593       -2.4767264109        9.6178763136
  O         4.7824734729        0.0935127120       16.1127708701
  O         7.6479749237       -4.0845223460       11.6955006903
  O         5.8649787822       -0.9389852901        1.1262878447
  O         4.2346190441        1.5178058510        6.6976975392
  O         3.8375523628        1.3081113841       12.0693440489
  O         6.7335064784       -4.5891861151        1.3803967844
  O         4.9340389943       -1.8847714607        7.1904342477
  O         4.8721991268       -1.7003438179       11.9153064876
  O         8.0836429042       -1.1737599945        1.0788383607
  O         6.3324064008        0.6662227610        6.9061971118
 Ca        -0.3464951954        3.9643012824       -0.5298036034
 Ca         3.2362595378        4.2555405153        5.9644641340
 Ca         2.5767883638        6.8054226728       11.4470391716
 Ca         0.5239993862        4.0452350425        8.5398442346
 Ca         3.5065868148        4.6603153878       14.2048288526
 Ca         2.0921254207        6.4449409202        2.7823977911
  C        -0.3201218306        5.7021996414        4.2836554369
  C         3.3048928864        4.2680035460       10.5818512194
  C         1.8127349726        6.3639155982       16.4148783427
  C        -0.1058302408        4.8737816717       13.0475390985
  C         3.1629802422        4.1352911796        1.6441198770
  C         2.3768572953        6.6645402939        7.9804507456
  O         1.5177827368        2.7531140735        5.3879132454
  O         4.3780455091        3.5054032086       10.6461232108
  O         2.8998982704        5.9353805337       15.9461952012
  O        -0.0210108297        7.1519737774        4.0239246049
  O         3.8468072605        6.8537345082        9.6982980897
  O         2.0008736495        9.6860357663       15.5890412748
  O         3.3654901703        6.6296581140        4.5345784180
  O         2.5104839362        4.0937416319        9.5509044418
  O         0.6526001806        6.0875791900       15.9561112380
  O         3.0186006839        2.6380034780       13.5265094732
  O         0.8647900316        5.2498693815        1.3222134941
  O        -0.6805656139        8.0995784432        7.1747145666
  O         0.3479601525        8.5289659979       13.9625745356
  O         3.4994932595        2.9328469660        1.8148799294
  O         2.0774052976        5.5614244381        7.3720466463
  O         1.0037854212        5.1373783125       13.5943421177
  O         3.8240626566        5.1773850520        1.7078429562
  O         3.0765055276        7.5579799763        7.4229865088
 Ca         4.4487476509        2.4952855659       -0.2181227599
 Ca         7.5995968016        2.6236720107        6.0215880286
 Ca         5.8211410096        5.2665275170       11.7299339052
 Ca         4.2576136304        2.6620621238        8.6931758190
 Ca         7.4670446528        2.4185958479       13.7851748569
 Ca         6.1013713090        5.2223026417        2.7674954480
  C         4.7108846157        2.6181035686        4.2741947148
  C         7.7697747689        2.9463009551        9.8267612354
  C         6.3911968089        5.2371715537       15.8149195490
  C         4.0747255544        2.3584590234       12.8055224166
  C         7.4709701497        2.6468745484        1.4186678858
  C         5.9635594047        5.0856807908        7.0806096027
  O         5.8475716447        1.9855641033        4.4878859033
  O         8.9034175522        2.3031341180        9.7003755209
  O         7.5783260082        4.6535585751       15.6715301761
  O         4.6834862248        3.9296291858        4.1836780123
  O         7.8300556242        4.2701203985        9.9976261025
  O         6.3625157701        6.5403407888       15.9573874630
  O         7.7079347018        4.1976402640        4.2585622105
  O         6.6353269570        2.3412285550        9.7787895161
  O         5.3110112620        4.5268837653       15.7987715224
  O         7.6376296433        0.5368099984       12.5523008761
  O         6.2376865383        3.1828541960        1.4321565975
  O         4.9295764032        5.7738172482        6.9060912937
  O         4.2430261764        6.4043718356       12.9622072039
  O         7.5851532461        1.3913875088        1.5477879074
  O         5.8566033485        3.7503657948        7.1381201619
  O         5.1797903607        3.0367381544       12.8268192512
  O         8.4980426061        3.4388681045        1.3373724936
  O         7.1745903371        5.6012908221        7.1406971467
     120
 i =      186, E =     -2172.3037989756
 Ca        -0.1165902172       -0.3089484281       -0.1281805412
 Ca         2.7403938675       -0.1236599175        5.5266710246
 Ca         1.4527961934        2.6041869736       11.6677381593
 Ca        -0.2763441517        0.1266145109        8.5811265426
 Ca         3.0630704141       -0.0642906395       13.8624019852
 Ca         1.3044096093        2.5806767999        3.1622771036
  C        -0.0388503622        0.0747327050        4.2338116169
  C         2.5220863996        0.1354582620        9.8682266010
  C         1.3648933967        2.0781354187       15.6899067839
  C        -0.1649236671       -0.0669201538       13.4070709726
  C         2.2460545368       -0.0153054545        1.4799737758
  C         1.1488204996        2.1951296326        6.6524448773
  O         0.7216755537       -0.8408658216        4.2351761909
  O         3.7621313466       -0.2201036256        9.8717728780
  O         2.2335406633        1.1180505245       15.7021498724
  O        -0.3295823013        1.2412172136        4.2848876599
  O         2.1882321610        1.3730152619        9.8847976546
  O         1.7021841132        3.3174861582       15.6317643492
  O         3.6264479287        1.9569387271        4.1154433411
  O         1.5930561193       -0.8022612991        9.7726200720
  O         0.0803174796        1.7903837214       15.8154703009
  O         2.8733908111       -2.3723481357       12.7560579005
  O         1.2473299434        0.8114514778        1.6613985123
  O        -0.2391396001        2.5642606728        6.9845926184
  O        -0.5781165014        3.6803177096       12.8629420567
  O         1.9958695670       -1.3117907789        1.5164004955
  O         1.1960866035        0.7742545937        6.7684767425
  O         0.6595823679        0.3380326767       12.6718362898
  O         3.4251229233        0.3947067201        1.1545805571
  O         2.0442653813        2.7853445666        7.5535525157
 Ca         3.8201191408       -1.6112528064        0.0456236205
 Ca         6.6077258305       -1.3554586141        5.7349486315
 Ca         5.7902821223        0.7302778661       11.2899518109
 Ca         3.2365112949       -2.3189238319        9.0210995832
 Ca         7.3433591850       -1.0858083190       14.0852645143
 Ca         5.5109675275        0.8187272019        2.5110701516
  C         3.3237007892       -3.3543388333        3.9924281003
  C         6.4647998969       -1.6180100404        9.1415076249
  C         5.3669870115        0.6483736868       15.0488253608
  C         4.1420567011       -2.5311783873       12.5127315604
  C         6.9531038570       -1.2770298374        0.4959753703
  C         5.0827073449        0.6340383964        6.9205199076
  O         5.7594845876       -3.5678752769        4.2597720048
  O         9.4297880315       -3.0708077971        9.9454194519
  O         7.8016326159       -0.1088888107       15.9453954721
  O         3.9124066908       -0.5604635410        3.5752001692
  O         6.6531175762       -0.4704344987        9.6347439147
  O         5.1829062870        1.9519500859       14.9181022664
  O         7.9784438326       -0.5879135551        4.1064712055
  O         5.6449005208       -2.4785712950        9.6140999179
  O         4.7784250562        0.1018244104       16.1154709828
  O         7.6480512973       -4.0893942322       11.6962506593
  O         5.8665122480       -0.9381766603        1.1316387010
  O         4.2335712756        1.5193971997        6.6975441392
  O         3.8370332787        1.3063889627       12.0717104279
  O         6.7337228147       -4.5908318801        1.3853508046
  O         4.9286695379       -1.8850322868        7.1861182466
  O         4.8704940500       -1.7000034645       11.9136533426
  O         8.0864612460       -1.1738355533        1.0776132149
  O         6.3304727229        0.6652227014        6.9062874590
 Ca        -0.3462923977        3.9649620409       -0.5299930469
 Ca         3.2375067550        4.2521464213        5.9703050441
 Ca         2.5824381185        6.8102723042       11.4462899592
 Ca         0.5252313786        4.0388871918        8.5381828089
 Ca         3.5102395139        4.6603201482       14.2060766993
 Ca         2.0976656609        6.4426714252        2.7802418454
  C        -0.3195144600        5.7185525478        4.2841298588
  C         3.3001109005        4.2544379243       10.5880242827
  C         1.8120334235        6.3680693845       16.4155054756
  C        -0.1047667840        4.8735913703       13.0485138832
  C         3.1621704786        4.1323350258        1.6448874563
  C         2.3778009626        6.6658647261        7.9801532564
  O         1.5135025242        2.7426159136        5.3966969675
  O         4.3809319878        3.5061392024       10.6469409030
  O         2.8992123336        5.9371839832       15.9446936528
  O        -0.0228701474        7.1307520533        4.0257945770
  O         3.8484238443        6.8581222907        9.6959803957
  O         2.0080324776        9.6835632910       15.5872117948
  O         3.3617574813        6.6199917498        4.5353418676
  O         2.5143623488        4.0874200593        9.5524454413
  O         0.6506242658        6.0887407794       15.9597399737
  O         3.0169395410        2.6377285758       13.5262538830
  O         0.8655520717        5.2451412107        1.3240947261
  O        -0.6842275091        8.1002484719        7.1720726951
  O         0.3517710503        8.5343165223       13.9691510944
  O         3.4988269659        2.9312133145        1.8128633443
  O         2.0759173866        5.5644534344        7.3680330286
  O         1.0062388560        5.1384545748       13.5930466905
  O         3.8259042104        5.1748688557        1.7124788248
  O         3.0789142991        7.5609371030        7.4231691310
 Ca         4.4504037875        2.4886149321       -0.2236709660
 Ca         7.6018088644        2.6227312010        6.0306756920
 Ca         5.8175586937        5.2653429130       11.7250992682
 Ca         4.2494235420        2.6646588231        8.6942748955
 Ca         7.4627616093        2.4163004968       13.7885026634
 Ca         6.0957943446        5.2218659182        2.7593435335
  C         4.7152673828        2.6198554701        4.2744171400
  C         7.7732368869        2.9486747120        9.8275672520
  C         6.3953806292        5.2391387386       15.8138136578
  C         4.0727197886        2.3577680055       12.8066098031
  C         7.4718862982        2.6479430854        1.4207739449
  C         5.9656837047        5.0845411812        7.0782432539
  O         5.8493100031        1.9860177661        4.4850047028
  O         8.9084667310        2.3083536079        9.7003200132
  O         7.5816425275        4.6546307962       15.6708687193
  O         4.6856527923        3.9309794202        4.1880035599
  O         7.8311214930        4.2741987497        9.9989131387
  O         6.3677750429        6.5431521910       15.9569162491
  O         7.7153636386        4.2038123464        4.2626559633
  O         6.6402569847        2.3409086064        9.7791870358
  O         5.3141889957        4.5305836118       15.7988202396
  O         7.6387810502        0.5348290266       12.5462013744
  O         6.2377486674        3.1827614710        1.4350729159
  O         4.9299677256        5.7733119745        6.9040597760
  O         4.2430051566        6.4068648740       12.9666494483
  O         7.5862706969        1.3922005345        1.5515896707
  O         5.8560346947        3.7494652096        7.1391480397
  O         5.1772716845        3.0364897827       12.8266506814
  O         8.4972624940        3.4396646663        1.3368319391
  O         7.1764483098        5.5990632158        7.1367250007
     120
 i =      187, E =     -2172.3146967024
 Ca        -0.1146483269       -0.3095741625       -0.1320787823
 Ca         2.7324773265       -0.1175991347        5.5286422719
 Ca         1.4486277440        2.6005633194       11.6687230577
 Ca        -0.2722472877        0.1332188774        8.5804522169
 Ca         3.0619432831       -0.0648457010       13.8617503551
 Ca         1.3039831089        2.5792135815        3.1683237319
  C        -0.0524419785        0.0731750062        4.2331500088
  C         2.5200907351        0.1355192185        9.8664926171
  C         1.3643560524        2.0747731642       15.6914586051
  C        -0.1671634022       -0.0678080299       13.4100893777
  C         2.2415399293       -0.0152230874        1.4834369162
  C         1.1470104452        2.1983824322        6.6404242867
  O         0.7143569804       -0.8412464847        4.2365444725
  O         3.7624190790       -0.2134391491        9.8630307115
  O         2.2292176304        1.1121167529       15.7000402358
  O        -0.3309756113        1.2426868890        4.2834226515
  O         2.1816761548        1.3733672036        9.8877984785
  O         1.7053596727        3.3115329336       15.6355963342
  O         3.6293101817        1.9577750547        4.1117053938
  O         1.5942886992       -0.8045582661        9.7724496723
  O         0.0796379836        1.7906409602       15.8161260414
  O         2.8743033122       -2.3730412281       12.7556591271
  O         1.2455628424        0.8117566679        1.6667225343
  O        -0.2470792353        2.5639892561        6.9845177294
  O        -0.5776905674        3.6806781506       12.8647643788
  O         1.9894513949       -1.3117432572        1.5162810335
  O         1.1945457807        0.7753286801        6.7632928000
  O         0.6612875070        0.3370386827       12.6743341366
  O         3.4221178149        0.3930255120        1.1594092490
  O         2.0429567601        2.7853900660        7.5524074288
 Ca         3.8185116498       -1.6077291045        0.0444332506
 Ca         6.6117491813       -1.3508077653        5.7388452327
 Ca         5.7931036658        0.7346992780       11.2869019133
 Ca         3.2375776849       -2.3202143227        9.0197679609
 Ca         7.3559676796       -1.0820612045       14.0872920037
 Ca         5.5079435804        0.8263678213        2.5038466570
  C         3.3221173370       -3.3554418344        3.9799937416
  C         6.4663168952       -1.6192046316        9.1409178139
  C         5.3553886272        0.6489551872       15.0471701902
  C         4.1422194552       -2.5309639671       12.5107563345
  C         6.9540940309       -1.2755171822        0.4951651065
  C         5.0790110352        0.6332513558        6.9199399035
  O         5.7499476009       -3.5699684329        4.2564316398
  O         9.4349318333       -3.0610540273        9.9474025465
  O         7.8036542892       -0.1094146052       15.9516033639
  O         3.9205487253       -0.5701994748        3.5798607913
  O         6.6537590924       -0.4709697419        9.6362743222
  O         5.1848368831        1.9515410785       14.9119927588
  O         7.9929777555       -0.5955424745        4.1083693361
  O         5.6451070851       -2.4805123710        9.6105969263
  O         4.7748002695        0.1098631274       16.1174300196
  O         7.6477469785       -4.0936282194       11.6989332746
  O         5.8681359443       -0.9370868472        1.1364207513
  O         4.2322329945        1.5212150984        6.6974557009
  O         3.8363840400        1.3051754359       12.0731368685
  O         6.7336126659       -4.5933750040        1.3901146521
  O         4.9234752357       -1.8844631478        7.1806777484
  O         4.8694248160       -1.7010464344       11.9103755582
  O         8.0889763364       -1.1734197639        1.0760737702
  O         6.3278992578        0.6643271995        6.9056456032
 Ca        -0.3462387631        3.9655523983       -0.5307004483
 Ca         3.2399697275        4.2488577815        5.9768793221
 Ca         2.5887515058        6.8137761447       11.4446733569
 Ca         0.5263535327        4.0325085316        8.5372925359
 Ca         3.5136882970        4.6607338671       14.2071537141
 Ca         2.1036460661        6.4399392824        2.7771432218
  C        -0.3196420463        5.7329610011        4.2850666262
  C         3.2970986150        4.2410923405       10.5923311036
  C         1.8112501471        6.3716606887       16.4166783144
  C        -0.1036685346        4.8740142539       13.0497691149
  C         3.1608827758        4.1285784468        1.6458677794
  C         2.3788979142        6.6677677490        7.9803945042
  O         1.5083152688        2.7274297898        5.4061524910
  O         4.3841091975        3.5067090022       10.6488873942
  O         2.8983496205        5.9391446814       15.9428060070
  O        -0.0243209149        7.1143212328        4.0283479913
  O         3.8492334049        6.8629756366        9.6932461435
  O         2.0154627165        9.6824162323       15.5859303905
  O         3.3570889865        6.6096738280        4.5365800091
  O         2.5191849819        4.0794468222        9.5532975322
  O         0.6485165323        6.0901220006       15.9637547169
  O         3.0156421793        2.6371123943       13.5265864122
  O         0.8669530816        5.2392394159        1.3250731908
  O        -0.6883299116        8.1005897377        7.1687378575
  O         0.3530137896        8.5376340720       13.9741112514
  O         3.4989770704        2.9291836006        1.8107511858
  O         2.0744319079        5.5676837174        7.3642480894
  O         1.0067364272        5.1397460038       13.5940186867
  O         3.8255534200        5.1731204140        1.7168995104
  O         3.0818031575        7.5640073875        7.4233203583
 Ca         4.4517247432        2.4826134688       -0.2286540759
 Ca         7.6043350439        2.6218088039        6.0407110909
 Ca         5.8141833186        5.2646686096       11.7206785930
 Ca         4.2411302515        2.6665896089        8.6947209577
 Ca         7.4589626520        2.4140041109       13.7911963762
 Ca         6.0908615131        5.2213320599        2.7509241009
  C         4.7194084328        2.6217076044        4.2742743311
  C         7.7774347160        2.9515261324        9.8284383721
  C         6.3993592546        5.2414193453       15.8128430737
  C         4.0702127296        2.3568712824       12.8076605868
  C         7.4728217369        2.6492188423        1.4230950270
  C         5.9673790821        5.0831110553        7.0758144991
  O         5.8502068479        1.9861565770        4.4820903322
  O         8.9137414542        2.3134636507        9.7004101228
  O         7.5845747231        4.6552578431       15.6700388260
  O         4.6886384186        3.9323645297        4.1923122220
  O         7.8330625597        4.2765194448       10.0000725060
  O         6.3733242080        6.5454820347       15.9570852423
  O         7.7225608052        4.2095232695        4.2668930909
  O         6.6457492574        2.3414410452        9.7800588419
  O         5.3173058909        4.5341311910       15.7988321900
  O         7.6396770366        0.5327906325       12.5406754390
  O         6.2376827366        3.1827695704        1.4381474378
  O         4.9304202179        5.7725778630        6.9011766846
  O         4.2423011254        6.4097290260       12.9704798337
  O         7.5871147211        1.3930553844        1.5556268402
  O         5.8557479186        3.7482606223        7.1401987671
  O         5.1744153081        3.0364394715       12.8265308935
  O         8.4967298278        3.4405868340        1.3358258510
  O         7.1782404043        5.5971797859        7.1327102790
     120
 i =      188, E =     -2172.3247149160
 Ca        -0.1123817928       -0.3106541698       -0.1347295241
 Ca         2.7238511961       -0.1101328387        5.5312876885
 Ca         1.4425989134        2.5945865423       11.6686535166
 Ca        -0.2685174434        0.1401546636        8.5781566980
 Ca         3.0573504335       -0.0653787187       13.8621989115
 Ca         1.3040240827        2.5768329686        3.1750063956
  C        -0.0667371409        0.0715527887        4.2324886762
  C         2.5194593107        0.1360451897        9.8660717667
  C         1.3636878634        2.0723576428       15.6923101237
  C        -0.1678531436       -0.0679411401       13.4100733524
  C         2.2385635821       -0.0144854323        1.4865482547
  C         1.1462532896        2.2006935714        6.6330064714
  O         0.7089277489       -0.8418096257        4.2373143085
  O         3.7637981665       -0.2068684193        9.8567401671
  O         2.2253812774        1.1071451214       15.6976799945
  O        -0.3315571251        1.2434652631        4.2810756750
  O         2.1766662752        1.3736786111        9.8912723335
  O         1.7091672372        3.3082000921       15.6393468273
  O         3.6300338354        1.9578291033        4.1088292089
  O         1.5968037172       -0.8062703468        9.7724517289
  O         0.0788631282        1.7917672727       15.8166150926
  O         2.8758073754       -2.3720026588       12.7559270548
  O         1.2440925272        0.8119601187        1.6692747687
  O        -0.2525811455        2.5653375106        6.9837979495
  O        -0.5758622813        3.6808884048       12.8652224923
  O         1.9854405113       -1.3108531833        1.5158915561
  O         1.1923007018        0.7783629260        6.7616039690
  O         0.6647658371        0.3371492853       12.6764312986
  O         3.4201600197        0.3927505294        1.1652825931
  O         2.0440307961        2.7867827534        7.5494365028
 Ca         3.8163368748       -1.6058699591        0.0433140473
 Ca         6.6156758532       -1.3461470306        5.7423516106
 Ca         5.7953715554        0.7396567082       11.2817435040
 Ca         3.2383656662       -2.3191818196        9.0155239688
 Ca         7.3707601076       -1.0775549046       14.0899562128
 Ca         5.5043944183        0.8358611448        2.4966304379
  C         3.3204723434       -3.3542051955        3.9664520228
  C         6.4684560542       -1.6213450510        9.1414580350
  C         5.3414551480        0.6488852896       15.0472706484
  C         4.1438037952       -2.5303403150       12.5117775891
  C         6.9551394755       -1.2734695084        0.4949352233
  C         5.0774504331        0.6335728208        6.9192246203
  O         5.7397205493       -3.5749686496        4.2525247521
  O         9.4381275058       -3.0491224455        9.9492934984
  O         7.8060449172       -0.1109997949       15.9585577092
  O         3.9305210135       -0.5779415702        3.5894720132
  O         6.6539567659       -0.4725560280        9.6364129891
  O         5.1857622288        1.9484459392       14.9020179410
  O         8.0067005217       -0.6019490152        4.1104699037
  O         5.6445981589       -2.4816840757        9.6102317781
  O         4.7672366437        0.1176314022       16.1184764838
  O         7.6487612954       -4.0971563938       11.7047900102
  O         5.8701269747       -0.9357265186        1.1419845643
  O         4.2320036568        1.5227827696        6.6980287334
  O         3.8365367164        1.3046709947       12.0745371073
  O         6.7336550082       -4.5953530151        1.3947454704
  O         4.9185515523       -1.8852429788        7.1753603621
  O         4.8709046930       -1.6973589602       11.9150735115
  O         8.0913493603       -1.1731941637        1.0741805572
  O         6.3268536045        0.6652750957        6.9046093284
 Ca        -0.3452132859        3.9653462190       -0.5290878217
 Ca         3.2437638343        4.2455721537        5.9833463458
 Ca         2.5971568847        6.8188671529       11.4425987065
 Ca         0.5249035846        4.0273300052        8.5360107005
 Ca         3.5175953823        4.6604703580       14.2102118799
 Ca         2.1086730113        6.4380435895        2.7747828758
  C        -0.3224907797        5.7432501650        4.2862313768
  C         3.2917611963        4.2262094117       10.5948399318
  C         1.8103623737        6.3753577785       16.4177748166
  C        -0.1003176546        4.8750582198       13.0482244305
  C         3.1605671886        4.1250951964        1.6471436254
  C         2.3795659968        6.6707970856        7.9806977075
  O         1.5068899063        2.7183077615        5.4143215001
  O         4.3838564325        3.5075439831       10.6535237687
  O         2.8965648138        5.9412597249       15.9421917497
  O        -0.0229436431        7.0975242763        4.0330941354
  O         3.8494818200        6.8700443986        9.6901505460
  O         2.0224169810        9.6806335586       15.5856616476
  O         3.3540952398        6.6041895431        4.5381098152
  O         2.5205501357        4.0675714323        9.5567200041
  O         0.6469790377        6.0923439170       15.9652592257
  O         3.0151769093        2.6365644428       13.5275319847
  O         0.8675987589        5.2340824855        1.3253868685
  O        -0.6909573134        8.0999809427        7.1637097191
  O         0.3546964340        8.5419783748       13.9763523243
  O         3.4989540169        2.9273345773        1.8078402616
  O         2.0735362580        5.5716417610        7.3628963242
  O         1.0111031630        5.1394969170       13.5884793051
  O         3.8257867982        5.1713198230        1.7215192022
  O         3.0836829104        7.5674487065        7.4237559351
 Ca         4.4537946491        2.4748039037       -0.2323560813
 Ca         7.6078223345        2.6215599943        6.0483967444
 Ca         5.8109061348        5.2629138661       11.7142983523
 Ca         4.2323010947        2.6697144415        8.6934482580
 Ca         7.4539343721        2.4122271390       13.7957519260
 Ca         6.0884680864        5.2216141449        2.7440829854
  C         4.7213175821        2.6225205732        4.2747211432
  C         7.7804898259        2.9535935741        9.8293552066
  C         6.4022494353        5.2441725854       15.8114791621
  C         4.0678008051        2.3563438910       12.8093410504
  C         7.4735383537        2.6491580712        1.4256056302
  C         5.9682914222        5.0824122287        7.0729482381
  O         5.8500959194        1.9858763243        4.4794388334
  O         8.9170650349        2.3172396800        9.6998438865
  O         7.5860990748        4.6561022924       15.6672347957
  O         4.6908699461        3.9334475811        4.1977585303
  O         7.8346075239        4.2771255430       10.0006311930
  O         6.3775654555        6.5478934490       15.9572577649
  O         7.7272815851        4.2156857927        4.2717460766
  O         6.6495051900        2.3418739932        9.7811303844
  O         5.3194551993        4.5371607435       15.7993986441
  O         7.6392573833        0.5289247236       12.5346711674
  O         6.2373946247        3.1819660956        1.4411264165
  O         4.9304911426        5.7722559900        6.8984823314
  O         4.2407896196        6.4121838000       12.9731147105
  O         7.5874385310        1.3929248368        1.5601859292
  O         5.8553752794        3.7480038992        7.1408068186
  O         5.1722153827        3.0368696708       12.8268495465
  O         8.4961551904        3.4406168354        1.3342698516
  O         7.1803085744        5.5955130836        7.1282271878
     120
 i =      189, E =     -2172.3341583963
 Ca        -0.1096013180       -0.3114737721       -0.1392568248
 Ca         2.7156518477       -0.1044416469        5.5315948839
 Ca         1.4371596075        2.5908672022       11.6712500327
 Ca        -0.2638774665        0.1476148624        8.5775253109
 Ca         3.0554341461       -0.0666589627       13.8598743718
 Ca         1.3028894709        2.5756876756        3.1829888420
  C        -0.0840027046        0.0686902705        4.2318252333
  C         2.5177028167        0.1361543603        9.8637677765
  C         1.3630693104        2.0678464540       15.6942649264
  C        -0.1710783980       -0.0691655541       13.4138152652
  C         2.2328374877       -0.0148699579        1.4910887101
  C         1.1433491284        2.1998680908        6.6279332614
  O         0.7000265953       -0.8417293927        4.2372090066
  O         3.7636840221       -0.1997063893        9.8470572174
  O         2.2205216906        1.1000768242       15.6957993648
  O        -0.3337821627        1.2444371001        4.2791783611
  O         2.1700262204        1.3733674053        9.8948002516
  O         1.7134420608        3.3034569645       15.6434972558
  O         3.6331307833        1.9587455626        4.1056006649
  O         1.5980635204       -0.8083636830        9.7723490784
  O         0.0774104435        1.7916515250       15.8172934421
  O         2.8768005524       -2.3735904497       12.7551806911
  O         1.2421331367        0.8120718571        1.6753215864
  O        -0.2598943626        2.5638194583        6.9842738447
  O        -0.5762284509        3.6816789298       12.8682457655
  O         1.9776848852       -1.3112910892        1.5153971484
  O         1.1908737158        0.7820264656        6.7560225923
  O         0.6662196290        0.3358571923       12.6796541942
  O         3.4161060927        0.3900600023        1.1704370526
  O         2.0405874177        2.7861655632        7.5492584940
 Ca         3.8143496297       -1.6022615936        0.0423907905
 Ca         6.6200548955       -1.3413636966        5.7462675159
 Ca         5.7986244843        0.7442577467       11.2788026948
 Ca         3.2397341432       -2.3212382571        9.0148076553
 Ca         7.3826443344       -1.0720065741       14.0912310852
 Ca         5.5011186148        0.8440898320        2.4884533172
  C         3.3189397221       -3.3551469135        3.9528575554
  C         6.4710004117       -1.6230388102        9.1406313011
  C         5.3330003246        0.6525405023       15.0488214505
  C         4.1440983436       -2.5296337539       12.5085788173
  C         6.9575164009       -1.2715425196        0.4940840352
  C         5.0722607084        0.6317218497        6.9189309813
  O         5.7322230811       -3.5799822519        4.2505375620
  O         9.4467030422       -3.0393631197        9.9524567472
  O         7.8074279389       -0.1100830461       15.9652970893
  O         3.9369043490       -0.5887420626        3.5929000642
  O         6.6544342156       -0.4727015025        9.6366464655
  O         5.1881788225        1.9500579288       14.8965193227
  O         8.0219302205       -0.6092358368        4.1112782145
  O         5.6439480610       -2.4831675589        9.6072513105
  O         4.7651739430        0.1257897373       16.1182491199
  O         7.6478028891       -4.0998922986       11.7068522317
  O         5.8728557766       -0.9345223396        1.1459622336
  O         4.2302360512        1.5251343069        6.6983816381
  O         3.8359877192        1.3033836150       12.0758314513
  O         6.7342352258       -4.5992673113        1.3985722533
  O         4.9148800359       -1.8846144992        7.1698249269
  O         4.8700838350       -1.7002730982       11.9112295997
  O         8.0937231883       -1.1722941912        1.0728111377
  O         6.3225955985        0.6635305777        6.9041302900
 Ca        -0.3454206581        3.9662885483       -0.5310615548
 Ca         3.2471218823        4.2427559152        5.9909633227
 Ca         2.6040068298        6.8203954047       11.4410340762
 Ca         0.5262609895        4.0209518495        8.5360030119
 Ca         3.5205444443        4.6613311208       14.2102790818
 Ca         2.1148533849        6.4346123570        2.7716707126
  C        -0.3236931942        5.7512637861        4.2860433815
  C         3.2907985694        4.2138743063       10.5973248891
  C         1.8088144793        6.3793980552       16.4195503056
  C        -0.0986016710        4.8754696010       13.0510153680
  C         3.1584119868        4.1191816911        1.6478519391
  C         2.3801533156        6.6731197373        7.9818188939
  O         1.5029942940        2.7080935325        5.4218907288
  O         4.3868902975        3.5071748368       10.6553941841
  O         2.8949799886        5.9428385497       15.9411274305
  O        -0.0226480355        7.0840794255        4.0327805484
  O         3.8499725373        6.8750874089        9.6867168562
  O         2.0310004229        9.6827736966       15.5870410925
  O         3.3480337476        6.5962076153        4.5375695203
  O         2.5254744070        4.0619104699        9.5564911023
  O         0.6442809211        6.0941738869       15.9688199945
  O         3.0142267555        2.6356860035       13.5281644615
  O         0.8690179399        5.2280219413        1.3267996118
  O        -0.6952975667        8.1001638718        7.1592245441
  O         0.3537288467        8.5413734882       13.9787251678
  O         3.5006245459        2.9249145206        1.8056986273
  O         2.0724757307        5.5755886107        7.3596614678
  O         1.0083387427        5.1420622761       13.5924659275
  O         3.8239722873        5.1691814505        1.7257139235
  O         3.0871721068        7.5712148962        7.4234420688
 Ca         4.4544111676        2.4701316104       -0.2371504208
 Ca         7.6102569810        2.6210330177        6.0593902684
 Ca         5.8078733638        5.2631359190       11.7108108133
 Ca         4.2241080913        2.6703031022        8.6934067403
 Ca         7.4508278837        2.4094677181       13.7971262084
 Ca         6.0836247963        5.2208018916        2.7354684950
  C         4.7253651881        2.6248626343        4.2741154423
  C         7.7854661718        2.9565646392        9.8300640215
  C         6.4071873795        5.2461624275       15.8107334752
  C         4.0642299350        2.3555948804       12.8109638834
  C         7.4746713489        2.6508881666        1.4281817002
  C         5.9705339835        5.0806130304        7.0703345869
  O         5.8508918460        1.9860547898        4.4749226681
  O         8.9238619916        2.3227225992        9.7000350437
  O         7.5895146333        4.6569813417       15.6677390161
  O         4.6941741029        3.9345206875        4.2022241346
  O         7.8368135546        4.2799757975       10.0019013105
  O         6.3837219805        6.5494499692       15.9578794274
  O         7.7336844127        4.2215583936        4.2765737908
  O         6.6557675311        2.3432813406        9.7821094657
  O         5.3224853160        4.5407708140       15.7993673324
  O         7.6407648992        0.5274169459       12.5297524803
  O         6.2369894294        3.1817561593        1.4445348299
  O         4.9304149273        5.7718298700        6.8948307931
  O         4.2403196823        6.4153328014       12.9773085224
  O         7.5875356840        1.3937431593        1.5647930704
  O         5.8549559053        3.7463456847        7.1421131545
  O         5.1697582140        3.0368779422       12.8263054242
  O         8.4959094340        3.4415115657        1.3328496278
  O         7.1815666089        5.5935427275        7.1242800457
     120
 i =      190, E =     -2172.3437668239
 Ca        -0.1072675154       -0.3127596831       -0.1418092766
 Ca         2.7066519131       -0.0967753263        5.5334970368
 Ca         1.4300098178        2.5850808856       11.6723071549
 Ca        -0.2603469225        0.1545476494        8.5751127473
 Ca         3.0505948237       -0.0678984709       13.8587912145
 Ca         1.3026188307        2.5731381240        3.1906763114
  C        -0.1015490188        0.0662363722        4.2308293725
  C         2.5177665853        0.1363881507        9.8629847066
  C         1.3623442341        2.0656165511       15.6950768411
  C        -0.1726177656       -0.0695791942       13.4135590349
  C         2.2298302552       -0.0141353740        1.4945672856
  C         1.1419021080        2.1998329011        6.6272479699
  O         0.6941455959       -0.8413971491        4.2370928626
  O         3.7648880111       -0.1932932967        9.8408100581
  O         2.2171488444        1.0950974746       15.6930019216
  O        -0.3343953967        1.2451623363        4.2766875738
  O         2.1653493558        1.3730358308        9.8991432120
  O         1.7172764668        3.3006140088       15.6465486580
  O         3.6346091289        1.9589562850        4.1012992793
  O         1.6011371013       -0.8099670312        9.7719500108
  O         0.0763317421        1.7927215835       15.8178009529
  O         2.8778309753       -2.3733208898       12.7560377925
  O         1.2404540120        0.8117090314        1.6767578731
  O        -0.2643273255        2.5651160787        6.9836079408
  O        -0.5749735822        3.6819001537       12.8695637461
  O         1.9737608981       -1.3101205051        1.5152933500
  O         1.1866096849        0.7871527618        6.7529820423
  O         0.6696834571        0.3351197194       12.6833335745
  O         3.4145324280        0.3890980687        1.1764907122
  O         2.0407170134        2.7871074846        7.5479313464
 Ca         3.8119955402       -1.6006129726        0.0419082958
 Ca         6.6244625008       -1.3372699976        5.7502117104
 Ca         5.8012883890        0.7491320729       11.2733573970
 Ca         3.2406746407       -2.3201428960        9.0102920342
 Ca         7.3983286426       -1.0664592655       14.0933158685
 Ca         5.4965814292        0.8528258288        2.4818386812
  C         3.3191533426       -3.3545589217        3.9393764549
  C         6.4727919706       -1.6248503137        9.1404119132
  C         5.3210498520        0.6536263606       15.0487993059
  C         4.1449252718       -2.5289757867       12.5090811547
  C         6.9585873805       -1.2677369743        0.4933743856
  C         5.0704432654        0.6311612877        6.9185798142
  O         5.7232604141       -3.5868302034        4.2466931923
  O         9.4523268221       -3.0286822997        9.9548796876
  O         7.8090273045       -0.1108220230       15.9727386544
  O         3.9458542855       -0.5969614939        3.6012242672
  O         6.6543260434       -0.4735849295        9.6372353380
  O         5.1891560120        1.9485692131       14.8880819505
  O         8.0401963004       -0.6162036916        4.1142765251
  O         5.6423456728       -2.4838995759        9.6069592275
  O         4.7588738001        0.1338128005       16.1182467473
  O         7.6481879661       -4.1030479134       11.7114335370
  O         5.8758231396       -0.9325658649        1.1511613169
  O         4.2297571207        1.5272199887        6.6987195254
  O         3.8368115543        1.3023601480       12.0775131488
  O         6.7357440537       -4.6013558583        1.4018294829
  O         4.9099017561       -1.8871003859        7.1633688765
  O         4.8714640951       -1.6975168914       11.9176818940
  O         8.0958809217       -1.1718056382        1.0707895569
  O         6.3203582433        0.6633620719        6.9035271641
 Ca        -0.3442926525        3.9659178024       -0.5292532906
 Ca         3.2503759875        4.2399011182        5.9977509388
 Ca         2.6132322232        6.8258971078       11.4391322733
 Ca         0.5246431959        4.0164281585        8.5349230769
 Ca         3.5240789049        4.6615692223       14.2125693468
 Ca         2.1193111614        6.4324961027        2.7696165382
  C        -0.3263977700        5.7549489140        4.2853358110
  C         3.2864500948        4.2000656936       10.5983713327
  C         1.8079114922        6.3825751646       16.4210498673
  C        -0.0951097996        4.8759944814       13.0492123858
  C         3.1575410229        4.1151774124        1.6491854231
  C         2.3812912374        6.6763655314        7.9835074556
  O         1.5019465044        2.7004128092        5.4232203932
  O         4.3860980545        3.5063865894       10.6595432336
  O         2.8940403265        5.9450374722       15.9410751301
  O        -0.0216617801        7.0672811123        4.0367302485
  O         3.8506994925        6.8825492437        9.6831431530
  O         2.0396557179        9.6826143905       15.5891715928
  O         3.3415211531        6.5873151220        4.5352413472
  O         2.5256118553        4.0529390226        9.5607726033
  O         0.6431214518        6.0977118492       15.9699780564
  O         3.0140672583        2.6356363472       13.5284349163
  O         0.8701346125        5.2239252863        1.3272104935
  O        -0.6975724120        8.1000116245        7.1527498056
  O         0.3555073720        8.5408903160       13.9810042209
  O         3.5014493842        2.9225865570        1.8031213804
  O         2.0725588802        5.5794876140        7.3584397634
  O         1.0111347115        5.1424548305       13.5865774645
  O         3.8233896670        5.1669439914        1.7315419408
  O         3.0892390884        7.5744513100        7.4234649755
 Ca         4.4562285169        2.4630976632       -0.2405759321
 Ca         7.6136059094        2.6213908326        6.0666626619
 Ca         5.8046131947        5.2620160879       11.7044593672
 Ca         4.2155136862        2.6726268872        8.6914869848
 Ca         7.4460704383        2.4070076114       13.8010145124
 Ca         6.0804065240        5.2209813572        2.7287506333
  C         4.7274566984        2.6260985429        4.2741560556
  C         7.7884526609        2.9586781765        9.8309337109
  C         6.4103009971        5.2486660093       15.8094748734
  C         4.0625208563        2.3549225172       12.8124243359
  C         7.4753361122        2.6505875402        1.4308917874
  C         5.9708873897        5.0799683334        7.0675434647
  O         5.8512242697        1.9857909338        4.4708111602
  O         8.9282582133        2.3264545150        9.7007720680
  O         7.5914169585        4.6581360925       15.6660431902
  O         4.6960068985        3.9356620139        4.2077132232
  O         7.8370783672        4.2803832804       10.0026227132
  O         6.3879071555        6.5510394945       15.9574881920
  O         7.7374080947        4.2293474560        4.2817687181
  O         6.6594690499        2.3439037472        9.7827756521
  O         5.3246699143        4.5438939704       15.8000360732
  O         7.6406162932        0.5238452483       12.5245973133
  O         6.2367316518        3.1808996875        1.4475578194
  O         4.9309081690        5.7717547064        6.8918738219
  O         4.2389223729        6.4174153067       12.9806725432
  O         7.5872066361        1.3935707558        1.5698807824
  O         5.8544751183        3.7461726825        7.1429454695
  O         5.1680425982        3.0380151834       12.8266655520
  O         8.4955383822        3.4412102341        1.3311078634
  O         7.1831344353        5.5916380376        7.1202568448
     120
 i =      191, E =     -2172.3520182811
 Ca        -0.1043239175       -0.3140443336       -0.1461059856
 Ca         2.6986364316       -0.0916375463        5.5320086442
 Ca         1.4233931570        2.5808080059       11.6761433986
 Ca        -0.2562472417        0.1620892234        8.5743797695
 Ca         3.0475029871       -0.0698193382       13.8553091436
 Ca         1.3009450725        2.5724801942        3.2003507419
  C        -0.1208401063        0.0628829730        4.2298512327
  C         2.5162503746        0.1368475928        9.8606496672
  C         1.3616179586        2.0614356874       15.6967811858
  C        -0.1759946685       -0.0711773332       13.4185259008
  C         2.2228473857       -0.0148117913        1.4995157769
  C         1.1379538672        2.1967243401        6.6251557799
  O         0.6834420359       -0.8412037441        4.2361765707
  O         3.7647249120       -0.1860464833        9.8327829889
  O         2.2116857813        1.0862915441       15.6909762991
  O        -0.3376175493        1.2460318704        4.2744999405
  O         2.1583560764        1.3733311726        9.9031825013
  O         1.7216608944        3.2966319324       15.6503940962
  O         3.6365532244        1.9592910622        4.1003928282
  O         1.6027766495       -0.8121331211        9.7714181698
  O         0.0746393805        1.7925407487       15.8186640308
  O         2.8789971664       -2.3752284243       12.7549466800
  O         1.2374219816        0.8115140836        1.6825771724
  O        -0.2704265158        2.5627457544        6.9842729011
  O        -0.5754886933        3.6825490974       12.8732569705
  O         1.9654846074       -1.3105231706        1.5146658265
  O         1.1829776009        0.7891924922        6.7473389919
  O         0.6699307121        0.3337990269       12.6871505352
  O         3.4092814084        0.3857051261        1.1812973884
  O         2.0366750530        2.7866118155        7.5461047145
 Ca         3.8096127302       -1.5971360302        0.0413535133
 Ca         6.6281567637       -1.3320419317        5.7537318981
 Ca         5.8051055235        0.7535218488       11.2707765275
 Ca         3.2413822927       -2.3224462152        9.0098839335
 Ca         7.4097402523       -1.0585263639       14.0949031152
 Ca         5.4928286275        0.8612216270        2.4741406066
  C         3.3170443933       -3.3554184129        3.9262606182
  C         6.4744015153       -1.6252685552        9.1388881505
  C         5.3152323796        0.6588684811       15.0508460088
  C         4.1454959939       -2.5286769392       12.5062610209
  C         6.9610047016       -1.2650791023        0.4919649641
  C         5.0641254535        0.6289274971        6.9176766217
  O         5.7187355300       -3.5928971776        4.2456972945
  O         9.4623979876       -3.0203249478        9.9582123307
  O         7.8102367790       -0.1087682059       15.9797285132
  O         3.9516313299       -0.6076731593        3.6035504031
  O         6.6547451037       -0.4729750428        9.6362093964
  O         5.1918960196        1.9512181090       14.8820652408
  O         8.0574375467       -0.6205671625        4.1144290987
  O         5.6417022572       -2.4841138488        9.6038741272
  O         4.7583807025        0.1423397228       16.1169371141
  O         7.6455191973       -4.1023384504       11.7135908751
  O         5.8790955269       -0.9315027956        1.1536715625
  O         4.2274518940        1.5299722869        6.6992162472
  O         3.8358507454        1.3015186838       12.0774118326
  O         6.7371102766       -4.6063378575        1.4038515950
  O         4.9059000152       -1.8863146007        7.1564751928
  O         4.8705771355       -1.7002084893       11.9133759112
  O         8.0981430220       -1.1698875562        1.0693905060
  O         6.3153313515        0.6619765637        6.9023242627
 Ca        -0.3448183851        3.9663345932       -0.5316893847
 Ca         3.2543084599        4.2372104362        6.0050895856
 Ca         2.6211322553        6.8256653397       11.4370222534
 Ca         0.5254984904        4.0106998416        8.5355357918
 Ca         3.5268576147        4.6629817948       14.2124123164
 Ca         2.1248318626        6.4282191331        2.7656875465
  C        -0.3280520043        5.7572921451        4.2846539258
  C         3.2872403749        4.1889883852       10.5998001222
  C         1.8066419841        6.3857076100       16.4238931897
  C        -0.0943019654        4.8764944843       13.0521686538
  C         3.1544794976        4.1091217855        1.6498918284
  C         2.3825088088        6.6775421558        7.9855607292
  O         1.5001329790        2.6920508136        5.4285087388
  O         4.3893531558        3.5047904067       10.6633719755
  O         2.8917820870        5.9459972969       15.9397375395
  O        -0.0231382034        7.0640892621        4.0377804428
  O         3.8518647924        6.8866718169        9.6788877559
  O         2.0504250605        9.6861792694       15.5909397747
  O         3.3342266619        6.5751552481        4.5346236193
  O         2.5296037843        4.0495702110        9.5598356186
  O         0.6403095990        6.0999825270       15.9733198905
  O         3.0141432761        2.6348610263       13.5292740389
  O         0.8705655468        5.2180264270        1.3279286374
  O        -0.7009485586        8.1012114558        7.1474885558
  O         0.3529905262        8.5396411857       13.9813350883
  O         3.5040907270        2.9196279032        1.8011352628
  O         2.0720671899        5.5828167259        7.3557160653
  O         1.0079953300        5.1443688543       13.5935144835
  O         3.8198882827        5.1645691586        1.7331283861
  O         3.0927417120        7.5773882358        7.4239022112
 Ca         4.4565254789        2.4597746644       -0.2444551928
 Ca         7.6163744619        2.6214578551        6.0770070526
 Ca         5.8026252317        5.2629969139       11.7023672596
 Ca         4.2081695460        2.6721487424        8.6903288252
 Ca         7.4438617296        2.4042957944       13.8013688070
 Ca         6.0768489387        5.2203698794        2.7209404796
  C         4.7301639976        2.6279264703        4.2731596963
  C         7.7939469064        2.9626062957        9.8317153289
  C         6.4154161685        5.2507024400       15.8091944330
  C         4.0593686111        2.3537087169       12.8137265658
  C         7.4765377115        2.6523156657        1.4336100856
  C         5.9728210772        5.0781649368        7.0649935836
  O         5.8514204466        1.9857714078        4.4657059374
  O         8.9351482543        2.3311952763        9.7007452482
  O         7.5949660707        4.6591080806       15.6668468944
  O         4.7002088391        3.9361230065        4.2120658673
  O         7.8406264867        4.2836833646       10.0038998605
  O         6.3938071799        6.5522386396       15.9582515211
  O         7.7414751200        4.2342181793        4.2867314010
  O         6.6658981257        2.3459656967        9.7837093334
  O         5.3280798232        4.5476404671       15.8002729960
  O         7.6420293739        0.5226975751       12.5207295298
  O         6.2364101123        3.1807508108        1.4504217207
  O         4.9315957743        5.7720546238        6.8873736164
  O         4.2382320053        6.4202328847       12.9845519012
  O         7.5875942643        1.3946391915        1.5752029455
  O         5.8541835741        3.7445283462        7.1445320105
  O         5.1648672497        3.0383035052       12.8263571669
  O         8.4954773531        3.4422631868        1.3292554309
  O         7.1837134544        5.5900822308        7.1166062579
     120
 i =      192, E =     -2172.3603805082
 Ca        -0.1014794886       -0.3154514488       -0.1472270114
 Ca         2.6894821327       -0.0837356976        5.5324643569
 Ca         1.4146354143        2.5742817390       11.6776052428
 Ca        -0.2529490330        0.1692627253        8.5709857291
 Ca         3.0404783152       -0.0717688492       13.8539056628
 Ca         1.3007043031        2.5696168375        3.2089862796
  C        -0.1404405007        0.0593019869        4.2284093323
  C         2.5172666695        0.1374042588        9.8606857572
  C         1.3612160216        2.0605752409       15.6970026183
  C        -0.1773884949       -0.0714862163       13.4178374507
  C         2.2199844377       -0.0139349145        1.5028250927
  C         1.1366874476        2.1960305014        6.6275652107
  O         0.6779841778       -0.8403449104        4.2357114721
  O         3.7666226137       -0.1798923625        9.8294137759
  O         2.2085678237        1.0807304671       15.6874754358
  O        -0.3382300910        1.2463762813        4.2716616603
  O         2.1542408944        1.3733109279        9.9073654977
  O         1.7258132481        3.2954095682       15.6538561384
  O         3.6369442423        1.9589101007        4.0967796458
  O         1.6069044780       -0.8134257290        9.7707866560
  O         0.0736608711        1.7942718604       15.8186946866
  O         2.8801228304       -2.3739254636       12.7559742645
  O         1.2357901812        0.8108903166        1.6822819497
  O        -0.2724943772        2.5646558090        6.9834440807
  O        -0.5734209792        3.6822615004       12.8741359865
  O         1.9623998272       -1.3092637675        1.5143687484
  O         1.1761038010        0.7921748107        6.7481236521
  O         0.6744037638        0.3337744983       12.6897373431
  O         3.4079382977        0.3847706915        1.1864187054
  O         2.0382490665        2.7884272124        7.5440681343
 Ca         3.8070010461       -1.5967510345        0.0416551512
 Ca         6.6321412172       -1.3284069161        5.7562911142
 Ca         5.8073608355        0.7581282526       11.2643339117
 Ca         3.2425142567       -2.3202146513        9.0039165120
 Ca         7.4256103152       -1.0521680800       14.0972393173
 Ca         5.4871126417        0.8702888021        2.4685339060
  C         3.3172359531       -3.3554094520        3.9139590015
  C         6.4749907883       -1.6264728450        9.1386799921
  C         5.3038732629        0.6593330502       15.0507565210
  C         4.1470200419       -2.5284277781       12.5083503225
  C         6.9620116553       -1.2615712517        0.4917477806
  C         5.0630851218        0.6291032222        6.9164505004
  O         5.7106522282       -3.6007114238        4.2416348609
  O         9.4676179738       -3.0090896435        9.9600615132
  O         7.8117436307       -0.1094893251       15.9876059983
  O         3.9604200361       -0.6138324014        3.6138697205
  O         6.6546647916       -0.4735393150        9.6359851271
  O         5.1925697135        1.9492620848       14.8735999461
  O         8.0764108062       -0.6248749003        4.1182339073
  O         5.6402938535       -2.4844418719        9.6041124128
  O         4.7515563195        0.1498297484       16.1164187714
  O         7.6481050711       -4.1043807832       11.7175976991
  O         5.8823087130       -0.9301690659        1.1581983442
  O         4.2277126857        1.5318070120        6.7005467940
  O         3.8369828131        1.3016797667       12.0794909426
  O         6.7404810884       -4.6088191399        1.4057199499
  O         4.9009005368       -1.8886583776        7.1492421956
  O         4.8728026777       -1.6940757169       11.9233107912
  O         8.1004542364       -1.1695703986        1.0677128498
  O         6.3137771458        0.6632447724        6.9024861115
 Ca        -0.3429854659        3.9659904534       -0.5287383086
 Ca         3.2578656395        4.2347846182        6.0110193036
 Ca         2.6306914971        6.8314068955       11.4353503894
 Ca         0.5220238680        4.0077042392        8.5342986951
 Ca         3.5299944519        4.6631078066       14.2155005845
 Ca         2.1273710524        6.4267612999        2.7636411079
  C        -0.3329769919        5.7542067689        4.2827086361
  C         3.2806020036        4.1759547892       10.6014555439
  C         1.8054570583        6.3890664011       16.4257786594
  C        -0.0899837239        4.8776221101       13.0497919686
  C         3.1538325262        4.1052296206        1.6511620883
  C         2.3837007741        6.6792968013        7.9873347364
  O         1.4997915775        2.6858936300        5.4249453699
  O         4.3871841979        3.5038802144       10.6693198049
  O         2.8907522442        5.9484775841       15.9399081033
  O        -0.0210482509        7.0528780520        4.0432013250
  O         3.8536811322        6.8936948521        9.6745714452
  O         2.0601850326        9.6854013543       15.5928086567
  O         3.3317066143        6.5692569051        4.5338912344
  O         2.5265824454        4.0416031105        9.5648730086
  O         0.6388817384        6.1049330884       15.9730524051
  O         3.0139138593        2.6352347041       13.5295771412
  O         0.8714673615        5.2149682397        1.3275588815
  O        -0.7014361600        8.1010670114        7.1403402548
  O         0.3535576607        8.5398090588       13.9792280191
  O         3.5047842032        2.9178164846        1.7979161886
  O         2.0728848851        5.5861933047        7.3552365874
  O         1.0128089768        5.1432105235       13.5858467170
  O         3.8200562999        5.1616960911        1.7361237435
  O         3.0936718171        7.5808814051        7.4246202758
 Ca         4.4583804729        2.4530080567       -0.2465848454
 Ca         7.6198636988        2.6227590290        6.0817882379
 Ca         5.8005516602        5.2615171413       11.6960660179
 Ca         4.2000499128        2.6742437130        8.6871083650
 Ca         7.4389342782        2.4024452107       13.8058144590
 Ca         6.0753288059        5.2210318733        2.7159134902
  C         4.7302999052        2.6286362450        4.2734794888
  C         7.7961767551        2.9643381703        9.8326364064
  C         6.4179332517        5.2527064715       15.8079548128
  C         4.0582593570        2.3529242531       12.8150869486
  C         7.4770461504        2.6513408202        1.4364211584
  C         5.9731829076        5.0780366800        7.0616762844
  O         5.8511212011        1.9851486296        4.4609222693
  O         8.9393129394        2.3346644866        9.7007702633
  O         7.5968594613        4.6609254435       15.6647780263
  O         4.7018250955        3.9365544374        4.2181072694
  O         7.8409725269        4.2846355957       10.0042751442
  O         6.3969203121        6.5537369936       15.9580056706
  O         7.7437906675        4.2434160717        4.2924349550
  O         6.6684985416        2.3463648828        9.7845993032
  O         5.3296298129        4.5504148696       15.8010966867
  O         7.6417371739        0.5185998661       12.5153315259
  O         6.2361111024        3.1793072543        1.4527301152
  O         4.9321607121        5.7726572103        6.8839441650
  O         4.2367051158        6.4217695655       12.9870167111
  O         7.5872476000        1.3940063527        1.5814340230
  O         5.8534319914        3.7449467683        7.1455037669
  O         5.1633966837        3.0397385133       12.8268244127
  O         8.4947611061        3.4416704210        1.3273565149
  O         7.1845897625        5.5885853381        7.1131147839
     120
 i =      193, E =     -2172.3686499543
 Ca        -0.0979745565       -0.3164343757       -0.1499471884
 Ca         2.6808271039       -0.0776293254        5.5302245299
 Ca         1.4065406212        2.5697694636       11.6819257818
 Ca        -0.2488548245        0.1767791228        8.5691926173
 Ca         3.0363205254       -0.0743622841       13.8495838406
 Ca         1.2994111428        2.5677794482        3.2189932618
  C        -0.1635254991        0.0541795138        4.2268729653
  C         2.5165053705        0.1380101665        9.8588358650
  C         1.3609066435        2.0572150515       15.6981753092
  C        -0.1801879696       -0.0725416873       13.4219621668
  C         2.2139564023       -0.0143786224        1.5075573422
  C         1.1332405796        2.1934710503        6.6287589224
  O         0.6681935917       -0.8390287197        4.2348626552
  O         3.7672301547       -0.1725279916        9.8225169219
  O         2.2039783668        1.0720550607       15.6849302014
  O        -0.3411717617        1.2472918794        4.2691801393
  O         2.1477845814        1.3730880906        9.9112069359
  O         1.7301854153        3.2916031132       15.6581733498
  O         3.6391212164        1.9591658944        4.0941466261
  O         1.6097776408       -0.8153277256        9.7699152756
  O         0.0721198441        1.7949973967       15.8188774974
  O         2.8811995918       -2.3752852934       12.7559071714
  O         1.2328366443        0.8108284252        1.6862895021
  O        -0.2768510152        2.5631690424        6.9832000097
  O        -0.5732149120        3.6828741501       12.8777365639
  O         1.9550740618       -1.3094643140        1.5141189650
  O         1.1709200191        0.7936199513        6.7454516646
  O         0.6747591003        0.3319230534       12.6932753845
  O         3.4037750785        0.3817326514        1.1903562420
  O         2.0350102388        2.7893385629        7.5433454641
 Ca         3.8045829766       -1.5940233166        0.0425114628
 Ca         6.6364613312       -1.3241946259        5.7591178185
 Ca         5.8102116181        0.7627607832       11.2600424407
 Ca         3.2439773569       -2.3211769182        9.0016374508
 Ca         7.4391967944       -1.0446166902       14.0982850087
 Ca         5.4812382961        0.8781633998        2.4622130982
  C         3.3167037980       -3.3578111352        3.9009089862
  C         6.4759429962       -1.6271443089        9.1377262116
  C         5.2974417506        0.6633431511       15.0504248975
  C         4.1481767032       -2.5281873214       12.5065806278
  C         6.9639921517       -1.2581057004        0.4909487559
  C         5.0586089745        0.6275665263        6.9157422136
  O         5.7037592991       -3.6074668910        4.2391511788
  O         9.4765615144       -2.9980276549        9.9630614482
  O         7.8126875166       -0.1085020422       15.9954938729
  O         3.9660814003       -0.6219038910        3.6185939493
  O         6.6547210322       -0.4735385539        9.6361315300
  O         5.1950324146        1.9515263675       14.8688859842
  O         8.0992328427       -0.6297406970        4.1208489506
  O         5.6387847393       -2.4851831747        9.6014892750
  O         4.7493626178        0.1576758809       16.1155137624
  O         7.6466234552       -4.1034195274       11.7194019498
  O         5.8856062256       -0.9289263589        1.1609621601
  O         4.2264030226        1.5348153840        6.7014510702
  O         3.8373366379        1.3009747677       12.0812996437
  O         6.7440551391       -4.6145715213        1.4074094815
  O         4.8960829682       -1.8885946930        7.1415335143
  O         4.8720821308       -1.6939677418       11.9235317865
  O         8.1029778928       -1.1688859371        1.0662790749
  O         6.3089954761        0.6621753007        6.9022208600
 Ca        -0.3424786052        3.9667937079       -0.5294030254
 Ca         3.2608499613        4.2321910296        6.0176517941
 Ca         2.6389240369        6.8337484347       11.4339638042
 Ca         0.5215457051        4.0036078782        8.5340072164
 Ca         3.5325699161        4.6638570186       14.2162221561
 Ca         2.1308529479        6.4238492814        2.7604090010
  C        -0.3356874375        5.7523656802        4.2793411298
  C         3.2796709604        4.1653779024       10.6023253065
  C         1.8043562276        6.3918124108       16.4279311393
  C        -0.0875484176        4.8785584176       13.0512969122
  C         3.1520050928        4.1002119097        1.6518218360
  C         2.3855213413        6.6813971402        7.9892499818
  O         1.4977204129        2.6780456496        5.4250250822
  O         4.3889482171        3.5019216054       10.6729743329
  O         2.8894408298        5.9505733122       15.9393207653
  O        -0.0191408670        7.0480808200        4.0452406581
  O         3.8563078376        6.8986372876        9.6705207635
  O         2.0711948339        9.6877440865       15.5943409408
  O         3.3272515437        6.5593879127        4.5334154831
  O         2.5278716190        4.0384702569        9.5672363303
  O         0.6365349291        6.1095712501       15.9754662375
  O         3.0127250193        2.6350925695       13.5300952921
  O         0.8726742864        5.2111025581        1.3275143537
  O        -0.7046719000        8.1017956101        7.1345649268
  O         0.3517629334        8.5377561571       13.9787214722
  O         3.5071890220        2.9147921942        1.7950552032
  O         2.0732715116        5.5897143981        7.3530197477
  O         1.0114568011        5.1437861040       13.5888720787
  O         3.8173438473        5.1583019396        1.7380209740
  O         3.0959846403        7.5841992046        7.4251018349
 Ca         4.4586172617        2.4495748156       -0.2497268116
 Ca         7.6219561214        2.6233862699        6.0901004940
 Ca         5.7988478715        5.2620168541       11.6926630911
 Ca         4.1927376510        2.6736632271        8.6851194556
 Ca         7.4359341800        2.3997005699       13.8071423126
 Ca         6.0712983093        5.2205692940        2.7091433761
  C         4.7324662827        2.6300002998        4.2727130408
  C         7.8005786926        2.9674597878        9.8336177479
  C         6.4224328035        5.2544778720       15.8073998977
  C         4.0564095731        2.3518239436       12.8160589031
  C         7.4780282913        2.6521473398        1.4392680409
  C         5.9741489055        5.0769875059        7.0588053140
  O         5.8526572200        1.9851304353        4.4547644850
  O         8.9462873653        2.3397958434        9.7017168139
  O         7.6005450301        4.6624890928       15.6652566201
  O         4.7052007826        3.9375032070        4.2229479815
  O         7.8426986632        4.2874521833       10.0054597763
  O         6.4023716166        6.5548808665       15.9579780309
  O         7.7480957419        4.2499198142        4.2976909092
  O         6.6737496128        2.3480286726        9.7853784060
  O         5.3324716633        4.5539482971       15.8016693627
  O         7.6437069796        0.5169532358       12.5102404630
  O         6.2356884186        3.1786558448        1.4550390161
  O         4.9337064064        5.7726224006        6.8791541487
  O         4.2366071930        6.4241618108       12.9908071911
  O         7.5876822705        1.3951344556        1.5876049509
  O         5.8527240173        3.7441361220        7.1472139884
  O         5.1609689584        3.0404915898       12.8267092897
  O         8.4944256662        3.4427399922        1.3258619326
  O         7.1851857507        5.5867097190        7.1098470569
     120
 i =      194, E =     -2172.3763373361
 Ca        -0.0938486391       -0.3180439338       -0.1519202860
 Ca         2.6719957813       -0.0712972979        5.5268720864
 Ca         1.3968321494        2.5641485153       11.6858630484
 Ca        -0.2454762681        0.1846623820        8.5669053930
 Ca         3.0288694861       -0.0774994809       13.8458324966
 Ca         1.2976715485        2.5662049164        3.2295689937
  C        -0.1866906862        0.0490723012        4.2252087516
  C         2.5166224353        0.1388983997        9.8581623835
  C         1.3608578415        2.0546238234       15.6988894936
  C        -0.1830159378       -0.0735457782       13.4236491684
  C         2.2086051233       -0.0148646072        1.5112636026
  C         1.1300350820        2.1901641394        6.6310320632
  O         0.6600168400       -0.8376853217        4.2340720106
  O         3.7682157319       -0.1654556498        9.8183736971
  O         2.1982294846        1.0644096878       15.6823881683
  O        -0.3436373116        1.2475737546        4.2664469989
  O         2.1422571973        1.3735860949        9.9147202458
  O         1.7356235752        3.2885510094       15.6632554158
  O         3.6408500500        1.9589147006        4.0915738148
  O         1.6134529426       -0.8168446046        9.7689129384
  O         0.0707839151        1.7963621001       15.8191735837
  O         2.8818531178       -2.3756560419       12.7559489862
  O         1.2299401048        0.8103107907        1.6880471463
  O        -0.2788355226        2.5629636779        6.9832793787
  O        -0.5725356224        3.6827554283       12.8804794137
  O         1.9492599934       -1.3094969956        1.5133339023
  O         1.1639243570        0.7935413319        6.7461902844
  O         0.6768838306        0.3314165067       12.6960627306
  O         3.4003881265        0.3785662997        1.1937998671
  O         2.0338656816        2.7896217327        7.5420187368
 Ca         3.8015871148       -1.5926254816        0.0431450540
 Ca         6.6395309408       -1.3193016005        5.7615464413
 Ca         5.8135552223        0.7672644787       11.2552099781
 Ca         3.2448458157       -2.3203344315        8.9983562884
 Ca         7.4518250514       -1.0351071777       14.1006577953
 Ca         5.4754862073        0.8879344298        2.4553016750
  C         3.3167877567       -3.3579377398        3.8872947251
  C         6.4756197896       -1.6272183173        9.1367109571
  C         5.2900014664        0.6654497553       15.0483835148
  C         4.1490867036       -2.5283636609       12.5069894032
  C         6.9656371877       -1.2547464343        0.4902179381
  C         5.0550634192        0.6269298115        6.9138422210
  O         5.6972128344       -3.6160472899        4.2365851311
  O         9.4845324889       -2.9861656553        9.9656592080
  O         7.8141050949       -0.1060827060       16.0053943613
  O         3.9731691002       -0.6261994486        3.6260564886
  O         6.6546405763       -0.4730378056        9.6353061948
  O         5.1969292885        1.9521103868       14.8624780474
  O         8.1200476347       -0.6359883859        4.1237339753
  O         5.6365538728       -2.4854205043        9.5989885561
  O         4.7452259908        0.1648542915       16.1146360568
  O         7.6480464148       -4.1039922957       11.7209293508
  O         5.8882591884       -0.9277135036        1.1634485273
  O         4.2249648441        1.5373727770        6.7038127361
  O         3.8372033546        1.3013456019       12.0816035182
  O         6.7468427702       -4.6214079663        1.4102174559
  O         4.8916264256       -1.8900195205        7.1355252956
  O         4.8737846669       -1.6899911017       11.9284607090
  O         8.1055539076       -1.1679664092        1.0656518795
  O         6.3056071509        0.6619552272        6.9024650738
 Ca        -0.3415265082        3.9667632324       -0.5297014044
 Ca         3.2656743194        4.2302823878        6.0245035618
 Ca         2.6486799855        6.8349530668       11.4316589286
 Ca         0.5188107258        4.0006951831        8.5344005018
 Ca         3.5353923337        4.6651527151       14.2174376204
 Ca         2.1337375604        6.4204607051        2.7567950707
  C        -0.3392464896        5.7473436632        4.2757673583
  C         3.2754227922        4.1544711816       10.6053177633
  C         1.8024749416        6.3947553860       16.4298901569
  C        -0.0855578749        4.8793387686       13.0513695475
  C         3.1506198065        4.0943583016        1.6524987153
  C         2.3880777538        6.6820365461        7.9915771975
  O         1.4973077469        2.6701282653        5.4210701211
  O         4.3889632421        3.5013984975       10.6779337752
  O         2.8879913645        5.9524907338       15.9392189016
  O        -0.0202462284        7.0432009883        4.0483571940
  O         3.8605364286        6.9034737286        9.6650918014
  O         2.0819564560        9.6905564306       15.5960967273
  O         3.3244302579        6.5548564399        4.5336210130
  O         2.5264831187        4.0345537879        9.5688794812
  O         0.6336893095        6.1137450393       15.9766568325
  O         3.0121443364        2.6346792122       13.5320254103
  O         0.8741840999        5.2065035136        1.3275878580
  O        -0.7071640855        8.1015845970        7.1273580135
  O         0.3505078041        8.5377658304       13.9757400600
  O         3.5097759386        2.9123098970        1.7924517934
  O         2.0741194041        5.5920147416        7.3514094471
  O         1.0136863186        5.1437081297       13.5883233675
  O         3.8157336715        5.1548622109        1.7389689640
  O         3.0977009920        7.5873637991        7.4257181013
 Ca         4.4595156367        2.4457007836       -0.2520761338
 Ca         7.6252368239        2.6251146480        6.0960680072
 Ca         5.7982680112        5.2620215994       11.6894934607
 Ca         4.1855317456        2.6740136853        8.6829860178
 Ca         7.4328258897        2.3980603602       13.8088173316
 Ca         6.0698832873        5.2215246885        2.7036139906
  C         4.7336880260        2.6309212431        4.2724538569
  C         7.8048218901        2.9703041522        9.8341974475
  C         6.4266519291        5.2561703584       15.8069005146
  C         4.0537828792        2.3510295279       12.8173949277
  C         7.4787567573        2.6519563789        1.4422622201
  C         5.9752847465        5.0765140261        7.0556203722
  O         5.8537578236        1.9845821269        4.4490369749
  O         8.9528462832        2.3446657350        9.7012367010
  O         7.6043728834        4.6653565109       15.6647591929
  O         4.7080016852        3.9375193071        4.2276455239
  O         7.8446121877        4.2896122245       10.0055318421
  O         6.4071727303        6.5564294729       15.9590198888
  O         7.7499836985        4.2563187407        4.3032203714
  O         6.6791567749        2.3497446174        9.7861978537
  O         5.3353574880        4.5574173387       15.8019262792
  O         7.6449543123        0.5138657701       12.5041000195
  O         6.2352557745        3.1772959996        1.4570036728
  O         4.9348658537        5.7733314571        6.8742698675
  O         4.2360907583        6.4264472992       12.9939347220
  O         7.5880873768        1.3952945120        1.5942169195
  O         5.8516929445        3.7439419981        7.1487491321
  O         5.1586290274        3.0416135327       12.8266778402
  O         8.4937258495        3.4427599186        1.3242503181
  O         7.1851116269        5.5854190547        7.1058684224
     120
 i =      195, E =     -2172.3839892148
 Ca        -0.0888733308       -0.3189918405       -0.1540351153
 Ca         2.6634686084       -0.0659099433        5.5213463798
 Ca         1.3872421078        2.5594807392       11.6914735040
 Ca        -0.2413210685        0.1924872210        8.5650492496
 Ca         3.0231158416       -0.0810213046       13.8406449468
 Ca         1.2954957279        2.5643268484        3.2401676471
  C        -0.2117910147        0.0414041654        4.2236502567
  C         2.5159308864        0.1397923125        9.8564818627
  C         1.3608125492        2.0511493669       15.7002295441
  C        -0.1859350439       -0.0741372096       13.4276113438
  C         2.2025597704       -0.0165413505        1.5159167534
  C         1.1263493272        2.1868423514        6.6330671077
  O         0.6496043193       -0.8353148045        4.2327868731
  O         3.7692553599       -0.1577479603        9.8122344042
  O         2.1927895531        1.0558348925       15.6812739265
  O        -0.3474991899        1.2481383512        4.2636046280
  O         2.1358401629        1.3735622215        9.9173016823
  O         1.7408323674        3.2838505112       15.6681356820
  O         3.6432531754        1.9586755060        4.0891354048
  O         1.6163038219       -0.8185370455        9.7681802966
  O         0.0692010162        1.7975525165       15.8188651282
  O         2.8831562065       -2.3768145895       12.7554479341
  O         1.2274719586        0.8106099804        1.6913356233
  O        -0.2814578699        2.5610030839        6.9835258155
  O        -0.5720323299        3.6836229727       12.8847075288
  O         1.9417598854       -1.3108973497        1.5126164327
  O         1.1573843874        0.7923949807        6.7450098788
  O         0.6763694403        0.3294021512       12.6996680734
  O         3.3946102989        0.3742056724        1.1965236279
  O         2.0300623976        2.7905387478        7.5422099650
 Ca         3.7989711486       -1.5904142825        0.0445847488
 Ca         6.6429076427       -1.3154033289        5.7633572079
 Ca         5.8160513434        0.7718211866       11.2510095102
 Ca         3.2466945273       -2.3209117855        8.9959831636
 Ca         7.4635137598       -1.0260560562       14.1021623563
 Ca         5.4690372341        0.8962389403        2.4487472462
  C         3.3159295087       -3.3588752643        3.8738690496
  C         6.4765117569       -1.6286521241        9.1365796562
  C         5.2851313611        0.6693205736       15.0465044521
  C         4.1513794703       -2.5279310672       12.5061414175
  C         6.9676416957       -1.2519143827        0.4900579358
  C         5.0507736426        0.6254498763        6.9131594792
  O         5.6911975115       -3.6232374712        4.2352251037
  O         9.4952546853       -2.9732411933        9.9685835477
  O         7.8145402191       -0.1041875100       16.0151220582
  O         3.9767617901       -0.6294546355        3.6301773020
  O         6.6544510269       -0.4738070720        9.6351423907
  O         5.1999566872        1.9539658620       14.8580653254
  O         8.1364415724       -0.6376627391        4.1254059269
  O         5.6342171541       -2.4870850877        9.5957336811
  O         4.7427588666        0.1711652633       16.1131797674
  O         7.6474555329       -4.1027053350       11.7240810705
  O         5.8911787701       -0.9267412010        1.1652739253
  O         4.2234217773        1.5405044663        6.7060658737
  O         3.8375873145        1.3013562572       12.0829620081
  O         6.7482970415       -4.6295806572        1.4140158156
  O         4.8877772622       -1.8892328734        7.1288779367
  O         4.8744810599       -1.6903683200       11.9286241823
  O         8.1082847606       -1.1682654002        1.0648333137
  O         6.3008223479        0.6604582027        6.9028422927
 Ca        -0.3406865147        3.9681935580       -0.5310501270
 Ca         3.2699334317        4.2282846761        6.0308385079
 Ca         2.6568114561        6.8350158143       11.4302048960
 Ca         0.5172427660        3.9984744810        8.5350853196
 Ca         3.5373272490        4.6660720604       14.2183805987
 Ca         2.1357569092        6.4174792175        2.7530767284
  C        -0.3422902614        5.7423246703        4.2703119587
  C         3.2751112892        4.1455864342       10.6069595990
  C         1.8011382268        6.3973514307       16.4312442732
  C        -0.0828486551        4.8806512916       13.0527191034
  C         3.1493237846        4.0889644143        1.6529323602
  C         2.3901118658        6.6848583725        7.9922423319
  O         1.4969771166        2.6626455472        5.4190154804
  O         4.3904115467        3.5008383225       10.6803456788
  O         2.8863477030        5.9549977212       15.9386211049
  O        -0.0170843884        7.0384247336        4.0504201480
  O         3.8658173249        6.9072799224        9.6612646080
  O         2.0928696462        9.6947256712       15.5976789860
  O         3.3203448433        6.5476303673        4.5342590454
  O         2.5272204778        4.0310161413        9.5714231176
  O         0.6310733809        6.1183752527       15.9788325645
  O         3.0101645757        2.6339133322       13.5343033175
  O         0.8771738258        5.2032121400        1.3264929452
  O        -0.7125142752        8.1010635519        7.1208427299
  O         0.3476745303        8.5338391811       13.9765299818
  O         3.5138596574        2.9087291124        1.7891896229
  O         2.0750395403        5.5956430302        7.3499809971
  O         1.0119345886        5.1440947403       13.5922655735
  O         3.8112943204        5.1512892076        1.7407199083
  O         3.0997624697        7.5910206370        7.4262683079
 Ca         4.4589978147        2.4440775773       -0.2541966299
 Ca         7.6266521865        2.6263219529        6.1030848004
 Ca         5.7979261090        5.2627755327       11.6874095017
 Ca         4.1791499846        2.6723090729        8.6811691444
 Ca         7.4304549603        2.3959974020       13.8093416222
 Ca         6.0672570231        5.2214400687        2.6980934385
  C         4.7361736214        2.6317118806        4.2714689576
  C         7.8095496916        2.9728598317        9.8348853885
  C         6.4309020094        5.2576023537       15.8065809120
  C         4.0518590414        2.3506301655       12.8185849381
  C         7.4795491459        2.6526849799        1.4451270784
  C         5.9758851421        5.0754783695        7.0529089631
  O         5.8568482050        1.9844731449        4.4431317670
  O         8.9604226815        2.3502152067        9.7030844914
  O         7.6075429330        4.6672780435       15.6648799721
  O         4.7116840577        3.9386832590        4.2316093107
  O         7.8450242537        4.2907406652       10.0059202290
  O         6.4135247919        6.5576437550       15.9597357582
  O         7.7528866379        4.2606992842        4.3079762770
  O         6.6848452530        2.3515081899        9.7866114859
  O         5.3380555222        4.5609962816       15.8023338210
  O         7.6476542413        0.5121505992       12.4970313897
  O         6.2343897203        3.1763273713        1.4586794193
  O         4.9365449879        5.7724469749        6.8687880753
  O         4.2369040925        6.4295022650       12.9967699607
  O         7.5885258779        1.3965657593        1.6000334023
  O         5.8505335491        3.7432057993        7.1504419794
  O         5.1561281199        3.0421661037       12.8264410927
  O         8.4934693943        3.4438223845        1.3231910505
  O         7.1853021975        5.5835578850        7.1021320350
     120
 i =      196, E =     -2172.3920669010
 Ca        -0.0837388225       -0.3201896856       -0.1554609130
 Ca         2.6545242721       -0.0600614709        5.5154612705
 Ca         1.3767116790        2.5543779740       11.6969314557
 Ca        -0.2376609806        0.2002091308        8.5628472401
 Ca         3.0159180981       -0.0849609587       13.8356533078
 Ca         1.2931469893        2.5621579581        3.2506469866
  C        -0.2370655253        0.0343434989        4.2218508741
  C         2.5160332246        0.1409628262        9.8555118452
  C         1.3606544742        2.0482407000       15.7011658834
  C        -0.1884575446       -0.0741776885       13.4299860718
  C         2.1970746779       -0.0180411194        1.5197449265
  C         1.1230565773        2.1835291157        6.6358197575
  O         0.6404661112       -0.8328423146        4.2311653819
  O         3.7705780477       -0.1509263061        9.8070346058
  O         2.1867646601        1.0479711768       15.6796499848
  O        -0.3511159186        1.2482365505        4.2606894194
  O         2.1299391925        1.3737687390        9.9197787155
  O         1.7464196773        3.2796983359       15.6734610953
  O         3.6454546026        1.9582652236        4.0864810984
  O         1.6200062686       -0.8199932575        9.7672628683
  O         0.0678567901        1.7992583247       15.8185695193
  O         2.8841826475       -2.3772358229       12.7552954530
  O         1.2249005678        0.8103546381        1.6932287162
  O        -0.2825542784        2.5600534794        6.9836784447
  O        -0.5711184662        3.6839021418       12.8881968736
  O         1.9350898718       -1.3120005080        1.5119045755
  O         1.1501749860        0.7909365432        6.7466345755
  O         0.6767372526        0.3280547693       12.7028638527
  O         3.3894480910        0.3697477627        1.1996625121
  O         2.0272425258        2.7914692255        7.5420963149
 Ca         3.7960893526       -1.5890686567        0.0461546645
 Ca         6.6458681927       -1.3114391028        5.7650441782
 Ca         5.8186446270        0.7761756286       11.2462316560
 Ca         3.2483380806       -2.3202653750        8.9925564670
 Ca         7.4753886380       -1.0164163242       14.1042429325
 Ca         5.4621126636        0.9048657780        2.4424218439
  C         3.3154966586       -3.3602570382        3.8609837460
  C         6.4763697455       -1.6289436475        9.1360504483
  C         5.2792716188        0.6716771512       15.0437295972
  C         4.1533993144       -2.5278181066       12.5064650419
  C         6.9695502116       -1.2488584539        0.4899391628
  C         5.0469080878        0.6247432503        6.9116914479
  O         5.6849652328       -3.6317339297        4.2335303440
  O         9.5058051817       -2.9613238381        9.9712186590
  O         7.8150784068       -0.1020428600       16.0258765720
  O         3.9796423862       -0.6308833865        3.6364277414
  O         6.6541728234       -0.4740018016        9.6347954010
  O         5.2026571149        1.9548661420       14.8531032798
  O         8.1557703218       -0.6403339405        4.1244841866
  O         5.6322433348       -2.4884764336        9.5923430990
  O         4.7390031498        0.1771089258       16.1116676940
  O         7.6486875065       -4.1023731822       11.7265638180
  O         5.8935341497       -0.9255887081        1.1670559806
  O         4.2217104947        1.5435631772        6.7083768812
  O         3.8380621053        1.3015164465       12.0843349102
  O         6.7489189971       -4.6371830204        1.4183020418
  O         4.8844165115       -1.8889571684        7.1227498406
  O         4.8755801949       -1.6885770757       11.9319500407
  O         8.1107738321       -1.1686171680        1.0644909524
  O         6.2969397911        0.6598102692        6.9038323209
 Ca        -0.3392561776        3.9691321511       -0.5314948712
 Ca         3.2744410073        4.2264501701        6.0367981611
 Ca         2.6657351836        6.8355745665       11.4282829731
 Ca         0.5144517329        3.9970343107        8.5356666118
 Ca         3.5393537291        4.6671595606       14.2197330126
 Ca         2.1369983470        6.4147514853        2.7492990604
  C        -0.3454944865        5.7356950005        4.2640113195
  C         3.2723197509        4.1366518641       10.6099796411
  C         1.7996839814        6.3998679332       16.4325385020
  C        -0.0807126961        4.8817286252       13.0531990114
  C         3.1483113454        4.0838389644        1.6534457382
  C         2.3928151364        6.6862036502        7.9936514222
  O         1.4968511951        2.6554140826        5.4143289084
  O         4.3907052365        3.5007392595       10.6829603593
  O         2.8847861777        5.9573618485       15.9382299004
  O        -0.0154548002        7.0335793960        4.0530530525
  O         3.8714664592        6.9123311543        9.6556187770
  O         2.1038931924        9.6987401423       15.5996438571
  O         3.3177073339        6.5432367644        4.5345537602
  O         2.5260779921        4.0275677562        9.5737696002
  O         0.6284066272        6.1230353299       15.9803953439
  O         3.0082537700        2.6333727862       13.5364112805
  O         0.8807234770        5.1996295427        1.3253490067
  O        -0.7168886192        8.1006176954        7.1134395114
  O         0.3454625708        8.5311737839       13.9749755444
  O         3.5178726440        2.9054776943        1.7860014506
  O         2.0763043669        5.5980265618        7.3485916271
  O         1.0122814341        5.1440379018       13.5935138402
  O         3.8077266379        5.1478866962        1.7420147085
  O         3.1010614093        7.5944444665        7.4270152907
 Ca         4.4589384683        2.4420977299       -0.2559353580
 Ca         7.6285231719        2.6282769052        6.1081941090
 Ca         5.7981225673        5.2631318916       11.6849729602
 Ca         4.1727585365        2.6711031003        8.6791626660
 Ca         7.4278533019        2.3944387007       13.8104112691
 Ca         6.0654534265        5.2220404111        2.6933089525
  C         4.7378738548        2.6322789840        4.2707432189
  C         7.8137775717        2.9752586298        9.8355676849
  C         6.4347436022        5.2589739304       15.8061954922
  C         4.0502023557        2.3501962716       12.8196312822
  C         7.4801609331        2.6526443845        1.4480116609
  C         5.9764922015        5.0749741065        7.0500445201
  O         5.8593178476        1.9841744800        4.4377815865
  O         8.9676471150        2.3553259248        9.7042809191
  O         7.6108935683        4.6698272933       15.6644981686
  O         4.7147882271        3.9392839391        4.2356795618
  O         7.8454243258        4.2923139245       10.0059236880
  O         6.4191179886        6.5591919181       15.9604507007
  O         7.7551770897        4.2665661230        4.3130473397
  O         6.6903930178        2.3527430182        9.7866341038
  O         5.3407775046        4.5645188761       15.8026214067
  O         7.6495309774        0.5096654514       12.4897460797
  O         6.2336140518        3.1750690320        1.4600308064
  O         4.9382805990        5.7720616353        6.8635384341
  O         4.2374788866        6.4320863194       12.9995223570
  O         7.5889852255        1.3972606489        1.6061069635
  O         5.8491546328        3.7429055953        7.1521313227
  O         5.1538542582        3.0430056809       12.8264412781
  O         8.4928347094        3.4442407829        1.3220476993
  O         7.1853434355        5.5817978386        7.0982662515
     120
 i =      197, E =     -2172.3997410419
 Ca        -0.0787371677       -0.3210079341       -0.1559950521
 Ca         2.6451777108       -0.0534856730        5.5096137253
 Ca         1.3656127267        2.5493814651       11.7026026895
 Ca        -0.2340381115        0.2072635560        8.5603001440
 Ca         3.0088853700       -0.0893400382       13.8306389216
 Ca         1.2910388359        2.5588173293        3.2597831395
  C        -0.2626532045        0.0268301215        4.2198011804
  C         2.5169508896        0.1421129398        9.8548256549
  C         1.3605343574        2.0459512988       15.7017655395
  C        -0.1901164228       -0.0736412629       13.4309814525
  C         2.1927537026       -0.0195742839        1.5233535232
  C         1.1205107728        2.1814415510        6.6389017567
  O         0.6319918749       -0.8297993618        4.2290833439
  O         3.7727850223       -0.1449494102        9.8013387638
  O         2.1816904714        1.0412166411       15.6772586350
  O        -0.3547280016        1.2484040957        4.2576488403
  O         2.1248233382        1.3732402202        9.9225349241
  O         1.7515674085        3.2758904038       15.6790906105
  O         3.6470618235        1.9578417845        4.0834792601
  O         1.6243508644       -0.8212831849        9.7662198443
  O         0.0669664740        1.8014218541       15.8179481166
  O         2.8852485129       -2.3767889399       12.7556860879
  O         1.2225445909        0.8100653489        1.6941418684
  O        -0.2826449123        2.5599187163        6.9833619079
  O        -0.5693979668        3.6838224591       12.8911264207
  O         1.9293201272       -1.3131882652        1.5117714598
  O         1.1431307673        0.7900943945        6.7504900215
  O         0.6776737434        0.3267358184       12.7061800964
  O         3.3852726142        0.3658776173        1.2035003338
  O         2.0248672922        2.7932490409        7.5420533466
 Ca         3.7934030792       -1.5885530357        0.0481847126
 Ca         6.6496953561       -1.3088531394        5.7661597981
 Ca         5.8201911283        0.7803031703       11.2410526498
 Ca         3.2506856329       -2.3188083714        8.9871632865
 Ca         7.4887132508       -1.0082213069       14.1061679034
 Ca         5.4536122692        0.9119405823        2.4375460627
  C         3.3159937114       -3.3611677148        3.8489828508
  C         6.4760585104       -1.6289319152        9.1361810086
  C         5.2727180374        0.6726773821       15.0408799234
  C         4.1558581709       -2.5279372946       12.5081224705
  C         6.9715884667       -1.2459433240        0.4899478209
  C         5.0435848985        0.6247486920        6.9103143043
  O         5.6791946595       -3.6407089538        4.2312891389
  O         9.5145736471       -2.9492712681        9.9735626616
  O         7.8151091441       -0.1016472483       16.0361928808
  O         3.9811516615       -0.6320561848        3.6457528584
  O         6.6535696629       -0.4745833022        9.6344884594
  O         5.2053418987        1.9551332213       14.8486433328
  O         8.1784038997       -0.6421386321        4.1283850635
  O         5.6318496776       -2.4900979688        9.5890550066
  O         4.7337780338        0.1824830972       16.1095424271
  O         7.6497839722       -4.1020593090       11.7294680331
  O         5.8955767530       -0.9243563906        1.1688598526
  O         4.2206658559        1.5469071601        6.7098660900
  O         3.8401295496        1.3012747143       12.0877424899
  O         6.7490825875       -4.6436107368        1.4232838488
  O         4.8821112123       -1.8879735526        7.1160485510
  O         4.8765214116       -1.6870732055       11.9368427423
  O         8.1130427751       -1.1698386507        1.0642173600
  O         6.2938769152        0.6603862199        6.9057600234
 Ca        -0.3367009896        3.9704364165       -0.5298141140
 Ca         3.2778686235        4.2244089102        6.0412325199
 Ca         2.6742053721        6.8382388749       11.4270005151
 Ca         0.5108783338        3.9968596885        8.5357254393
 Ca         3.5408633254        4.6675461617       14.2218624216
 Ca         2.1366129595        6.4137018040        2.7458535621
  C        -0.3476885277        5.7270476275        4.2560969637
  C         3.2686813914        4.1279606263       10.6133057359
  C         1.7985123546        6.4026177431       16.4338826102
  C        -0.0785740409        4.8830085502       13.0529333201
  C         3.1479611803        4.0801070977        1.6537044105
  C         2.3955861447        6.6873744322        7.9948846501
  O         1.4959410267        2.6495200934        5.4079004611
  O         4.3902904688        3.5007743468       10.6843550363
  O         2.8827948459        5.9599058980       15.9375186331
  O        -0.0127586508        7.0269928277        4.0565014542
  O         3.8748604764        6.9183633378        9.6498618768
  O         2.1146949226        9.7014260912       15.6020628927
  O         3.3160377034        6.5391169618        4.5336911335
  O         2.5231945814        4.0237845186        9.5773321633
  O         0.6260751569        6.1287119850       15.9817086961
  O         3.0060373419        2.6337224551       13.5370973715
  O         0.8846523183        5.1975640589        1.3234807466
  O        -0.7201254147        8.1006051359        7.1059203657
  O         0.3435358885        8.5272753957       13.9736426206
  O         3.5219576783        2.9026021186        1.7822797282
  O         2.0778334134        5.6003878371        7.3475807420
  O         1.0131440946        5.1441454563       13.5917148833
  O         3.8048260156        5.1447196671        1.7435877936
  O         3.1011696201        7.5978408361        7.4283437128
 Ca         4.4587754530        2.4402388938       -0.2570265136
 Ca         7.6294169755        2.6305478352        6.1113712491
 Ca         5.7982796640        5.2630664261       11.6816420124
 Ca         4.1666693452        2.6695036950        8.6765844675
 Ca         7.4247108058        2.3927044467       13.8125478504
 Ca         6.0628360562        5.2221741980        2.6892663663
  C         4.7384568637        2.6324359552        4.2698692739
  C         7.8166836317        2.9770762812        9.8366182394
  C         6.4373633209        5.2600340519       15.8055861390
  C         4.0499351310        2.3502307766       12.8206752061
  C         7.4804163567        2.6522629411        1.4507962271
  C         5.9766973277        5.0745189519        7.0475225778
  O         5.8615362056        1.9841383696        4.4328737588
  O         8.9739736671        2.3599138983        9.7062379132
  O         7.6132124266        4.6718386668       15.6638613359
  O         4.7171641765        3.9399713306        4.2396246674
  O         7.8443083678        4.2938063470       10.0062723695
  O         6.4235126354        6.5605524832       15.9598257938
  O         7.7575635340        4.2733744878        4.3181233198
  O         6.6945400608        2.3526933051        9.7860641333
  O         5.3424263413        4.5674436063       15.8033076557
  O         7.6509298106        0.5071111741       12.4824827374
  O         6.2327577946        3.1739396922        1.4610836206
  O         4.9399828754        5.7714296672        6.8587906384
  O         4.2381717149        6.4338465698       13.0020081040
  O         7.5891305337        1.3977504924        1.6120251884
  O         5.8475884920        3.7428239147        7.1537263264
  O         5.1524379293        3.0442657895       12.8267597096
  O         8.4919854485        3.4444548829        1.3210213570
  O         7.1852921992        5.5799926798        7.0947956297
     120
 i =      198, E =     -2172.4070459323
 Ca        -0.0729415890       -0.3219617876       -0.1566154072
 Ca         2.6359096670       -0.0479888754        5.5015229987
 Ca         1.3541727040        2.5445873578       11.7091936257
 Ca        -0.2305821254        0.2145920885        8.5583512371
 Ca         3.0015334750       -0.0942154336       13.8249120035
 Ca         1.2878785301        2.5561950113        3.2689862984
  C        -0.2872219911        0.0187947307        4.2177492360
  C         2.5172458764        0.1433850061        9.8537082085
  C         1.3601246451        2.0429774320       15.7027463264
  C        -0.1912695619       -0.0730431997       13.4321461154
  C         2.1867807244       -0.0218189707        1.5266077389
  C         1.1171377241        2.1783215597        6.6413803409
  O         0.6222678525       -0.8264111822        4.2271554453
  O         3.7751958584       -0.1393332844        9.7931847260
  O         2.1753383028        1.0339280520       15.6755717277
  O        -0.3596226382        1.2475124568        4.2546510923
  O         2.1192805570        1.3730657500        9.9248446953
  O         1.7576991167        3.2710505476       15.6849155745
  O         3.6493560576        1.9573532073        4.0815257815
  O         1.6280353578       -0.8225511448        9.7651691572
  O         0.0657618262        1.8034701891       15.8176467056
  O         2.8862305593       -2.3772369524       12.7558116202
  O         1.2192113732        0.8095741306        1.6958570445
  O        -0.2827985945        2.5589062173        6.9837867556
  O        -0.5683028240        3.6839147866       12.8943691134
  O         1.9220221596       -1.3153103454        1.5111424034
  O         1.1365503641        0.7882857779        6.7545049950
  O         0.6773370266        0.3252926407       12.7098421786
  O         3.3808999951        0.3612364405        1.2086831040
  O         2.0210274530        2.7938249544        7.5421758239
 Ca         3.7905194428       -1.5874842616        0.0504548282
 Ca         6.6519224957       -1.3050076310        5.7672492723
 Ca         5.8222235417        0.7845105416       11.2369869532
 Ca         3.2523124754       -2.3178294497        8.9833954500
 Ca         7.4994778117       -0.9978497388       14.1087242642
 Ca         5.4456205622        0.9195405424        2.4319410914
  C         3.3156802371       -3.3625624333        3.8369386730
  C         6.4755796389       -1.6285636138        9.1356184777
  C         5.2674913830        0.6737326874       15.0366409529
  C         4.1573773302       -2.5284424862       12.5096429353
  C         6.9740272917       -1.2434452486        0.4898743115
  C         5.0392134958        0.6247385010        6.9084706045
  O         5.6749158679       -3.6495892641        4.2306293398
  O         9.5244045999       -2.9379678346        9.9764444500
  O         7.8159933778       -0.0992380331       16.0467836973
  O         3.9848397326       -0.6346159242        3.6550279034
  O         6.6528931463       -0.4750233188        9.6337246772
  O         5.2084780589        1.9556821464       14.8446983391
  O         8.1966293195       -0.6428380602        4.1311259437
  O         5.6310001746       -2.4913382464        9.5845115630
  O         4.7301049837        0.1880167258       16.1078700445
  O         7.6505695579       -4.1010964897       11.7317877506
  O         5.8973503929       -0.9231851146        1.1699096966
  O         4.2183912821        1.5499340438        6.7116736756
  O         3.8408522669        1.3013672595       12.0892939980
  O         6.7477263330       -4.6501618531        1.4278811863
  O         4.8795986081       -1.8865578185        7.1100624588
  O         4.8777392710       -1.6857981943       11.9393536250
  O         8.1157836403       -1.1709948439        1.0650077979
  O         6.2899906661        0.6604543511        6.9072610391
 Ca        -0.3346916240        3.9716063907       -0.5300969500
 Ca         3.2821756887        4.2224939810        6.0456222570
 Ca         2.6831318331        6.8377573109       11.4250803757
 Ca         0.5076057903        3.9967705632        8.5362516317
 Ca         3.5426185969        4.6684974251       14.2232468141
 Ca         2.1364124250        6.4113015047        2.7418924680
  C        -0.3493222625        5.7203917720        4.2472192354
  C         3.2662078015        4.1210222182       10.6181325722
  C         1.7967794563        6.4052449380       16.4346912246
  C        -0.0776826002        4.8840547071       13.0538961650
  C         3.1472137409        4.0746589662        1.6537789707
  C         2.3986066159        6.6883807060        7.9961439110
  O         1.4958424280        2.6437622552        5.4031400662
  O         4.3903703139        3.5007893403       10.6848945098
  O         2.8799229265        5.9621302455       15.9368071999
  O        -0.0080773694        7.0223227794        4.0600410285
  O         3.8789161339        6.9245107948        9.6424090947
  O         2.1264950268        9.7060094341       15.6039656680
  O         3.3130649810        6.5346187134        4.5327703567
  O         2.5222810692        4.0212086168        9.5808222158
  O         0.6235115063        6.1330889838       15.9833822936
  O         3.0038539295        2.6330944545       13.5387428892
  O         0.8885313502        5.1941558524        1.3217599618
  O        -0.7242492565        8.1008268898        7.0979311667
  O         0.3407802216        8.5225876042       13.9729533398
  O         3.5276346624        2.9000086062        1.7784252567
  O         2.0795788868        5.6021264226        7.3464516933
  O         1.0139204509        5.1445091186       13.5931088404
  O         3.8008177484        5.1420434099        1.7448706149
  O         3.1015516325        7.6006830198        7.4295113036
 Ca         4.4583253122        2.4398409535       -0.2584523733
 Ca         7.6304089550        2.6330472708        6.1144383714
 Ca         5.7996488405        5.2636714179       11.6802601917
 Ca         4.1612966475        2.6672528924        8.6748475580
 Ca         7.4227392583        2.3913652680       13.8131678555
 Ca         6.0607865988        5.2229621882        2.6854910924
  C         4.7397714630        2.6323439435        4.2688447080
  C         7.8207642006        2.9797616094        9.8375108989
  C         6.4411986590        5.2617145119       15.8054338143
  C         4.0483806473        2.3502343211       12.8218989051
  C         7.4807609149        2.6520109860        1.4534114714
  C         5.9772069603        5.0739443132        7.0453598372
  O         5.8646709209        1.9840187764        4.4293049233
  O         8.9807087253        2.3646482240        9.7080669132
  O         7.6159826710        4.6740085828       15.6633807115
  O         4.7201365711        3.9402855364        4.2428442258
  O         7.8444199591        4.2956582438       10.0063802672
  O         6.4289296916        6.5622605430       15.9596400130
  O         7.7592919180        4.2777151023        4.3227043326
  O         6.7010271003        2.3537359640        9.7855487957
  O         5.3453005313        4.5708166931       15.8033947199
  O         7.6528596003        0.5051798782       12.4755251406
  O         6.2317717357        3.1727541091        1.4617215263
  O         4.9415051058        5.7713327318        6.8544714068
  O         4.2394454832        6.4356883972       13.0048518374
  O         7.5892001255        1.3981898328        1.6174764560
  O         5.8457634018        3.7426173653        7.1555926623
  O         5.1501152851        3.0453997000       12.8268053110
  O         8.4913029854        3.4453247179        1.3202907916
  O         7.1854697221        5.5782218494        7.0903940335
     120
 i =      199, E =     -2172.4147498125
 Ca        -0.0669450332       -0.3225943418       -0.1567693311
 Ca         2.6262809183       -0.0427387531        5.4923672563
 Ca         1.3428460119        2.5408555645       11.7164572940
 Ca        -0.2272246074        0.2213995636        8.5567221386
 Ca         2.9950993572       -0.0995199889       13.8183993666
 Ca         1.2840420984        2.5530176802        3.2772999699
  C        -0.3115465674        0.0109057496        4.2156062491
  C         2.5176970063        0.1448297164        9.8521230090
  C         1.3595609117        2.0398934148       15.7038522266
  C        -0.1925466029       -0.0724749310       13.4340255020
  C         2.1805177488       -0.0245660618        1.5298292716
  C         1.1136749386        2.1756257102        6.6432731444
  O         0.6120459178       -0.8224206634        4.2251691539
  O         3.7772954128       -0.1327817146        9.7826700234
  O         2.1695759328        1.0261444305       15.6735951221
  O        -0.3654647752        1.2460543934        4.2517133487
  O         2.1136792145        1.3728379328        9.9270069737
  O         1.7639554093        3.2657308648       15.6914598928
  O         3.6517398906        1.9570910947        4.0796567481
  O         1.6317101027       -0.8237454733        9.7641400641
  O         0.0646051904        1.8057128711       15.8171854995
  O         2.8869717977       -2.3781880660       12.7560893507
  O         1.2150401269        0.8087908009        1.6981445534
  O        -0.2829630915        2.5571998412        6.9841693601
  O        -0.5676677461        3.6841367137       12.8977634076
  O         1.9136885010       -1.3176021750        1.5107788417
  O         1.1310715334        0.7870656834        6.7595800320
  O         0.6760738772        0.3234478561       12.7131254840
  O         3.3768017349        0.3569073395        1.2140604193
  O         2.0163800726        2.7940777667        7.5426933790
 Ca         3.7877683384       -1.5861716430        0.0533236233
 Ca         6.6540212335       -1.3017480843        5.7680492514
 Ca         5.8236663040        0.7884101605       11.2330810130
 Ca         3.2541692126       -2.3168917742        8.9794985355
 Ca         7.5098584358       -0.9879061936       14.1109437967
 Ca         5.4368647884        0.9256716761        2.4271954875
  C         3.3159025897       -3.3650679634        3.8257063215
  C         6.4751751930       -1.6284407777        9.1348234422
  C         5.2628587020        0.6743928075       15.0319307543
  C         4.1587589861       -2.5287602804       12.5104529171
  C         6.9764331084       -1.2409486869        0.4898678937
  C         5.0344606527        0.6250002169        6.9069817168
  O         5.6710042100       -3.6584122780        4.2300154042
  O         9.5346754200       -2.9257317486        9.9798133955
  O         7.8168374846       -0.0971766886       16.0570911416
  O         3.9870896203       -0.6372382371        3.6616648913
  O         6.6518565839       -0.4757835027        9.6338871553
  O         5.2120034254        1.9564836377       14.8421797670
  O         8.2132890426       -0.6465556838        4.1359959401
  O         5.6304975897       -2.4928996332        9.5792890807
  O         4.7272805354        0.1934521454       16.1064635060
  O         7.6511719744       -4.0995331149       11.7329003703
  O         5.8990810863       -0.9218118313        1.1705806328
  O         4.2156839227        1.5530953049        6.7125373311
  O         3.8419234538        1.3008981217       12.0916900574
  O         6.7456441476       -4.6563172300        1.4327324823
  O         4.8769225783       -1.8851349493        7.1034259035
  O         4.8777543030       -1.6856853136       11.9409405421
  O         8.1184064653       -1.1730867242        1.0660187332
  O         6.2852765691        0.6611623050        6.9093257473
 Ca        -0.3324722067        3.9730154153       -0.5301635715
 Ca         3.2856989542        4.2204485234        6.0492406726
 Ca         2.6915224170        6.8379487744       11.4233915855
 Ca         0.5049304685        3.9973749682        8.5366445774
 Ca         3.5438558650        4.6692258148       14.2244194157
 Ca         2.1350337992        6.4095374596        2.7382690118
  C        -0.3496699581        5.7138920247        4.2368867793
  C         3.2637019524        4.1157374379       10.6227847622
  C         1.7954222376        6.4076022270       16.4350111282
  C        -0.0770229372        4.8848591037       13.0553689283
  C         3.1465371983        4.0703207292        1.6535866633
  C         2.4015458516        6.6895952649        7.9970796892
  O         1.4946279864        2.6384010482        5.3985420643
  O         4.3907783068        3.5006279461       10.6838167278
  O         2.8777073010        5.9643125987       15.9359072007
  O        -0.0015427901        7.0186538728        4.0629203889
  O         3.8828190148        6.9307932972        9.6356358685
  O         2.1382283878        9.7102259277       15.6058684234
  O         3.3109746044        6.5291090153        4.5314883717
  O         2.5217174788        4.0201879120        9.5846769441
  O         0.6214497896        6.1378193807       15.9856344598
  O         3.0009519792        2.6327365865       13.5396772463
  O         0.8924883981        5.1915267907        1.3200002958
  O        -0.7289075283        8.1019286128        7.0897976225
  O         0.3381128760        8.5180137637       13.9718721373
  O         3.5344794118        2.8964658449        1.7739372282
  O         2.0818360309        5.6042122861        7.3454824440
  O         1.0143970573        5.1450713576       13.5960264288
  O         3.7964805391        5.1388550921        1.7453475076
  O         3.1019205777        7.6035224740        7.4305545303
 Ca         4.4575373643        2.4406965298       -0.2601464039
 Ca         7.6304426039        2.6356576885        6.1166774451
 Ca         5.8014198535        5.2645029260       11.6793315670
 Ca         4.1563282259        2.6641902466        8.6735253483
 Ca         7.4211751683        2.3900285369       13.8134006921
 Ca         6.0579685401        5.2234439048        2.6822345056
  C         4.7418771917        2.6322212947        4.2678687438
  C         7.8249446965        2.9825493938        9.8386431660
  C         6.4450013831        5.2633943333       15.8054363844
  C         4.0472967290        2.3504166434       12.8229814175
  C         7.4810445661        2.6519449764        1.4557455969
  C         5.9773579694        5.0733835634        7.0434441518
  O         5.8676179951        1.9844654436        4.4266643715
  O         8.9877408119        2.3698343083        9.7098041793
  O         7.6187958935        4.6759916631       15.6633333307
  O         4.7231639609        3.9400728530        4.2455337136
  O         7.8446220063        4.2988074928       10.0068730206
  O         6.4342244235        6.5643207346       15.9587686161
  O         7.7611260968        4.2818085676        4.3270296692
  O         6.7078333434        2.3544879485        9.7848379665
  O         5.3482900117        4.5740216639       15.8035186664
  O         7.6548003439        0.5041051902       12.4693574880
  O         6.2308034777        3.1717901524        1.4618935212
  O         4.9432526662        5.7712146521        6.8509081382
  O         4.2412982032        6.4369556146       13.0084752587
  O         7.5890394235        1.3988104247        1.6226684616
  O         5.8437701107        3.7424505677        7.1576114439
  O         5.1480012253        3.0470496298       12.8268513478
  O         8.4904595436        3.4465653866        1.3196686590
  O         7.1861223635        5.5761037509        7.0864703987
     120
 i =      200, E =     -2172.4222560783
 Ca        -0.0609344358       -0.3231456994       -0.1561884799
 Ca         2.6165738974       -0.0374836417        5.4825829590
 Ca         1.3311296318        2.5373359694       11.7239613848
 Ca        -0.2242855989        0.2276494745        8.5550182049
 Ca         2.9884434247       -0.1052083510       13.8116859291
 Ca         1.2799339518        2.5493703011        3.2847553652
  C        -0.3351023584        0.0025509212        4.2134345981
  C         2.5186181836        0.1464162866        9.8506665851
  C         1.3590103714        2.0371432057       15.7047404481
  C        -0.1936620096       -0.0718316098       13.4353010430
  C         2.1747021565       -0.0274422060        1.5327076425
  C         1.1104425857        2.1731767997        6.6457782939
  O         0.6021053781       -0.8179926400        4.2229466235
  O         3.7796074317       -0.1262450385        9.7725031850
  O         2.1641462006        1.0188151699       15.6714561904
  O        -0.3718867830        1.2440587573        4.2486379118
  O         2.1084649367        1.3725879975        9.9291747174
  O         1.7701920972        3.2604160112       15.6981369095
  O         3.6538332868        1.9566755459        4.0779369815
  O         1.6356767939       -0.8247240755        9.7630523229
  O         0.0636059871        1.8082900613       15.8166088936
  O         2.8876156773       -2.3789119575       12.7566754802
  O         1.2105692111        0.8077580588        1.6995672882
  O        -0.2819944499        2.5558004787        6.9844336117
  O        -0.5668584524        3.6842543321       12.9007898151
  O         1.9058526376       -1.3198948095        1.5105557164
  O         1.1258927583        0.7859475382        6.7665406727
  O         0.6748666552        0.3216542488       12.7163315325
  O         3.3732483927        0.3528981313        1.2195098919
  O         2.0118690306        2.7942912882        7.5431260482
 Ca         3.7850191879       -1.5853088840        0.0565580047
 Ca         6.6558526079       -1.2989782421        5.7684970403
 Ca         5.8245945800        0.7920807197       11.2290951598
 Ca         3.2559745092       -2.3152592445        8.9747268871
 Ca         7.5200706483       -0.9780083169       14.1132551132
 Ca         5.4273713724        0.9310172351        2.4233428353
  C         3.3165948114       -3.3672679021        3.8152710921
  C         6.4743710357       -1.6280612101        9.1341051353
  C         5.2583406067        0.6745127637       15.0268817406
  C         4.1602659613       -2.5291398746       12.5119979058
  C         6.9787667949       -1.2382950640        0.4897774811
  C         5.0299880673        0.6258349623        6.9054226835
  O         5.6678320821       -3.6681512127        4.2293922563
  O         9.5446848617       -2.9132993760        9.9828527060
  O         7.8176895918       -0.0955072719       16.0674783342
  O         3.9889362187       -0.6387851459        3.6682233216
  O         6.6504356839       -0.4766372980        9.6340841570
  O         5.2155540591        1.9569701136       14.8398961748
  O         8.2315820719       -0.6493373733        4.1415996457
  O         5.6304226459       -2.4943973553        9.5741578916
  O         4.7240188658        0.1982575941       16.1048711560
  O         7.6515648657       -4.0975238350       11.7340683445
  O         5.9004762613       -0.9202233951        1.1708107156
  O         4.2129195281        1.5563881622        6.7129321173
  O         3.8435946144        1.3003020169       12.0944917544
  O         6.7428975271       -4.6621480698        1.4379639175
  O         4.8747271568       -1.8838021334        7.0967741094
  O         4.8777961616       -1.6854911181       11.9436796894
  O         8.1208627996       -1.1756322707        1.0672750866
  O         6.2805989222        0.6624152646        6.9117452552
 Ca        -0.3297590610        3.9742765813       -0.5293573992
 Ca         3.2889499014        4.2183831342        6.0518906869
 Ca         2.6999453323        6.8385718784       11.4218304306
 Ca         0.5017811119        3.9990060237        8.5369367110
 Ca         3.5447971297        4.6697303688       14.2259019459
 Ca         2.1324711692        6.4083655757        2.7348276969
  C        -0.3494214460        5.7058450764        4.2254261742
  C         3.2609401595        4.1113279734       10.6275457219
  C         1.7943220994        6.4095562407       16.4352365981
  C        -0.0764350851        4.8856119245       13.0564014536
  C         3.1462668424        4.0664875561        1.6532691901
  C         2.4046725318        6.6906603474        7.9980691709
  O         1.4936691283        2.6340479721        5.3925127797
  O         4.3906712105        3.5005079084       10.6822058845
  O         2.8755184370        5.9663893800       15.9350277503
  O         0.0057183600        7.0157104767        4.0661075735
  O         3.8865078877        6.9373442454        9.6289036593
  O         2.1497275252        9.7140841486       15.6078939544
  O         3.3097265415        6.5238406611        4.5300100418
  O         2.5199541182        4.0193549436        9.5890005159
  O         0.6198479113        6.1428169292       15.9876435019
  O         2.9979875776        2.6326098752       13.5402105389
  O         0.8964366263        5.1895283255        1.3178266992
  O        -0.7332709906        8.1032086918        7.0812716462
  O         0.3354693316        8.5126039495       13.9707798637
  O         3.5417511339        2.8926847793        1.7691107676
  O         2.0845783014        5.6059363962        7.3451156637
  O         1.0152184072        5.1454954462       13.5977058388
  O         3.7921530783        5.1358431447        1.7457577855
  O         3.1018567261        7.6061192240        7.4317509890
 Ca         4.4567257527        2.4421697565       -0.2613994658
 Ca         7.6300253435        2.6386901199        6.1171975140
 Ca         5.8036598995        5.2652664888       11.6784916466
 Ca         4.1519376120        2.6608007889        8.6720348439
 Ca         7.4197361902        2.3888626494       13.8137906238
 Ca         6.0553478803        5.2239846835        2.6799672345
  C         4.7435778440        2.6317774218        4.2669288869
  C         7.8286348191        2.9851634392        9.8398685862
  C         6.4482218187        5.2650332623       15.8054326322
  C         4.0467856467        2.3508113925       12.8239874023
  C         7.4811182622        2.6516068019        1.4578900704
  C         5.9771828064        5.0729758184        7.0418196071
  O         5.8704158091        1.9850175334        4.4248753612
  O         8.9943972204        2.3747492244        9.7118141768
  O         7.6211068432        4.6777996955       15.6631316475
  O         4.7258820945        3.9395811387        4.2477943341
  O         7.8443275168        4.3017117796       10.0074020054
  O         6.4388262564        6.5663710988       15.9573828387
  O         7.7622273274        4.2857044502        4.3311785498
  O         6.7141480305        2.3549955119        9.7839120366
  O         5.3510620640        4.5768875750       15.8037904193
  O         7.6564476568        0.5030845231       12.4635658712
  O         6.2298304764        3.1708440245        1.4616235414
  O         4.9449863309        5.7712780126        6.8478653265
  O         4.2433085372        6.4376335107       13.0119545066
  O         7.5885963536        1.3992256147        1.6276781249
  O         5.8416385999        3.7425228133        7.1595879104
  O         5.1462476291        3.0492191841       12.8270576417
  O         8.4895208196        3.4476075168        1.3191393782
  O         7.1867698064        5.5739790650        7.0828362369
     120
 i =      201, E =     -2172.4300663165
 Ca        -0.0551593376       -0.3238998372       -0.1524455796
 Ca         2.6082686006       -0.0340320013        5.4694098294
 Ca         1.3189046157        2.5350965275       11.7314534322
 Ca        -0.2245426620        0.2306644996        8.5540640663
 Ca         2.9799666153       -0.1123231689       13.8051687464
 Ca         1.2738530233        2.5454316687        3.2871037809
  C        -0.3477780387       -0.0061154387        4.2113959905
  C         2.5212642570        0.1486953986        9.8501183610
  C         1.3584473170        2.0362954705       15.7047130783
  C        -0.1938466888       -0.0708433497       13.4319524842
  C         2.1708481817       -0.0308367039        1.5326816559
  C         1.1081462174        2.1705517051        6.6509529822
  O         0.5954072100       -0.8125822946        4.2199997318
  O         3.7825106858       -0.1217938520        9.7674268174
  O         2.1592325441        1.0147900963       15.6695312254
  O        -0.3807817645        1.2382711709        4.2454259418
  O         2.1059181911        1.3729580038        9.9303956927
  O         1.7766401526        3.2560551270       15.7047608276
  O         3.6551368317        1.9553898967        4.0782530560
  O         1.6399183959       -0.8241224034        9.7621495491
  O         0.0632182746        1.8117888509       15.8160905259
  O         2.8867906218       -2.3787362452       12.7580665357
  O         1.2048400390        0.8053253067        1.6964036678
  O        -0.2750931967        2.5562716296        6.9851171624
  O        -0.5659723699        3.6832215781       12.9014103779
  O         1.9013543638       -1.3220880424        1.5101357679
  O         1.1225445920        0.7835018255        6.7822650628
  O         0.6747104822        0.3213872330       12.7185110223
  O         3.3725047998        0.3501344644        1.2252549381
  O         2.0082299249        2.7919862850        7.5430701660
 Ca         3.7822903124       -1.5868125257        0.0603507261
 Ca         6.6539613623       -1.2971551209        5.7674549063
 Ca         5.8241855097        0.7938547608       11.2265632010
 Ca         3.2560482248       -2.3102857469        8.9682255689
 Ca         7.5237243579       -0.9669636886       14.1170943901
 Ca         5.4175277702        0.9336854472        2.4227939276
  C         3.3182409967       -3.3679625886        3.8106633007
  C         6.4710798785       -1.6252450912        9.1325688823
  C         5.2556825365        0.6715040279       15.0195930178
  C         4.1610897266       -2.5304850665       12.5172417877
  C         6.9807776538       -1.2358320306        0.4892097687
  C         5.0269393133        0.6297092564        6.9022541650
  O         5.6704594659       -3.6807227255        4.2302855925
  O         9.5531039307       -2.9049392705        9.9836681062
  O         7.8192195934       -0.0923177842       16.0784157519
  O         3.9900483880       -0.6343426097        3.6747336452
  O         6.6475109636       -0.4766970608        9.6333838119
  O         5.2189604550        1.9556512960       14.8389412262
  O         8.2453006460       -0.6441232462        4.1482222142
  O         5.6316807279       -2.4944685429        9.5693223269
  O         4.7201208071        0.1990649787       16.1032109531
  O         7.6525227690       -4.0950293917       11.7355530025
  O         5.8993661377       -0.9181090455        1.1680823142
  O         4.2088050371        1.5587088637        6.7122496206
  O         3.8456361777        1.3000250699       12.0953904106
  O         6.7366009134       -4.6668128188        1.4440510144
  O         4.8761109536       -1.8830946438        7.0930081880
  O         4.8798482371       -1.6840860902       11.9508551004
  O         8.1226063743       -1.1790264954        1.0710202851
  O         6.2769027342        0.6652582844        6.9151956899
 Ca        -0.3256844586        3.9738855304       -0.5268964874
 Ca         3.2926112251        4.2172629463        6.0502011251
 Ca         2.7081743636        6.8367362875       11.4194971488
 Ca         0.4964807338        4.0053140844        8.5379010958
 Ca         3.5445339166        4.6703557465       14.2276986618
 Ca         2.1255250298        6.4081810135        2.7318949614
  C        -0.3457426585        5.6925895092        4.2110470477
  C         3.2568244498        4.1129197816       10.6348750466
  C         1.7935732949        6.4093612205       16.4346205766
  C        -0.0777657309        4.8858655553       13.0563181879
  C         3.1477557064        4.0635594885        1.6523435139
  C         2.4090018819        6.6890918863        7.9998507318
  O         1.4964893928        2.6344571270        5.3807185167
  O         4.3880160591        3.5012298207       10.6785150216
  O         2.8731191767        5.9669989791       15.9344714077
  O         0.0121033796        7.0183063224        4.0698434722
  O         3.8903607358        6.9438749713        9.6203398298
  O         2.1600243778        9.7181659287       15.6094026592
  O         3.3127443090        6.5238288274        4.5291908344
  O         2.5136482028        4.0201527872        9.5930098761
  O         0.6199680755        6.1463734746       15.9881178714
  O         2.9958810747        2.6323378488       13.5404555061
  O         0.8996633675        5.1886006572        1.3145096844
  O        -0.7358876104        8.1043551869        7.0712264651
  O         0.3319106050        8.5047208596       13.9689713315
  O         3.5495344409        2.8889118364        1.7642055751
  O         2.0893069976        5.6037636599        7.3472583848
  O         1.0181588683        5.1453532293       13.5948652090
  O         3.7884791304        5.1340725881        1.7444980942
  O         3.0999585802        7.6066646887        7.4330165505
 Ca         4.4562641747        2.4474019270       -0.2606972754
 Ca         7.6286852357        2.6438234160        6.1089338159
 Ca         5.8093366128        5.2660355737       11.6804447803
 Ca         4.1516323377        2.6565824192        8.6711927735
 Ca         7.4204063881        2.3898546375       13.8132745767
 Ca         6.0559910557        5.2261642006        2.6830765284
  C         4.7433313874        2.6296846983        4.2666130312
  C         7.8309585763        2.9872805238        9.8406740296
  C         6.4492080282        5.2664400615       15.8057466497
  C         4.0472809328        2.3520754790       12.8245083257
  C         7.4800644125        2.6495493198        1.4586386521
  C         5.9759753447        5.0736481399        7.0419331707
  O         5.8722717235        1.9850102736        4.4291029335
  O         8.9988335402        2.3779600082        9.7139066829
  O         7.6215208238        4.6792725682       15.6620867425
  O         4.7268939713        3.9373467986        4.2467023292
  O         7.8435089621        4.3031061500       10.0070520376
  O         6.4397921513        6.5683564646       15.9554033795
  O         7.7579754245        4.2871598994        4.3337458758
  O         6.7193183854        2.3553845247        9.7824002742
  O         5.3535412224        4.5781523637       15.8036510914
  O         7.6563763865        0.5022818806       12.4607970961
  O         6.2289722689        3.1698714443        1.4590634579
  O         4.9457568476        5.7731356239        6.8481936109
  O         4.2456149772        6.4358312879       13.0141263536
  O         7.5866186459        1.3980453292        1.6313656595
  O         5.8389738478        3.7437273046        7.1610984993
  O         5.1453774164        3.0534530020       12.8275772139
  O         8.4881219913        3.4471140409        1.3193095272
  O         7.1870754040        5.5724823898        7.0802155726
     120
 i =      202, E =     -2172.4357627636
 Ca        -0.0488582990       -0.3247502470       -0.1524342502
 Ca         2.5977830737       -0.0290342105        5.4590517890
 Ca         1.3078239981        2.5321853682       11.7385707156
 Ca        -0.2219515946        0.2372346165        8.5535790493
 Ca         2.9735647289       -0.1181447603       13.7984363742
 Ca         1.2682092610        2.5422981557        3.2939122961
  C        -0.3681027582       -0.0142850246        4.2095444524
  C         2.5207804898        0.1507205898        9.8478633855
  C         1.3578680449        2.0326271402       15.7062948178
  C        -0.1955491467       -0.0703844038       13.4333814020
  C         2.1638356079       -0.0335431920        1.5356339265
  C         1.1043533227        2.1678797791        6.6511541202
  O         0.5861495217       -0.8092788430        4.2181663672
  O         3.7844253868       -0.1149703464        9.7585097002
  O         2.1525505341        1.0064612270       15.6681643246
  O        -0.3878778680        1.2354546743        4.2423665270
  O         2.0997099199        1.3730887039        9.9323080942
  O         1.7833706093        3.2503912733       15.7117348789
  O         3.6589131138        1.9551929456        4.0767948704
  O         1.6430440876       -0.8249117911        9.7618702578
  O         0.0616934922        1.8139613083       15.8158382639
  O         2.8867654266       -2.3805551108       12.7581204604
  O         1.2001930186        0.8047156745        1.6985635157
  O        -0.2758078363        2.5546005927        6.9855717402
  O        -0.5662761043        3.6834223985       12.9047512402
  O         1.8926475879       -1.3241086418        1.5094123274
  O         1.1180035171        0.7809862609        6.7869957779
  O         0.6734963560        0.3197815801       12.7214201864
  O         3.3679500573        0.3456657500        1.2313488643
  O         2.0023933161        2.7903421323        7.5438017289
 Ca         3.7794615800       -1.5849262901        0.0628196975
 Ca         6.6545827626       -1.2928191547        5.7689245712
 Ca         5.8258118118        0.7976694382       11.2233335846
 Ca         3.2569142192       -2.3089007960        8.9648627171
 Ca         7.5311710022       -0.9555373110       14.1203110764
 Ca         5.4094281721        0.9402137218        2.4174546603
  C         3.3177737917       -3.3705800955        3.7997860567
  C         6.4710317621       -1.6252461738        9.1307923027
  C         5.2503922093        0.6715921664       15.0133530061
  C         4.1614756361       -2.5310147142       12.5178218562
  C         6.9833702998       -1.2329092436        0.4888591225
  C         5.0213696879        0.6310678639        6.8999772841
  O         5.6674068397       -3.6897627014        4.2299608354
  O         9.5645732889       -2.8943318653        9.9865888481
  O         7.8207008319       -0.0883463105       16.0900766775
  O         3.9938075015       -0.6363165492        3.6789317345
  O         6.6458171608       -0.4772232260        9.6341735072
  O         5.2231190972        1.9560694985       14.8369557841
  O         8.2581637067       -0.6441066835        4.1518951332
  O         5.6300886132       -2.4959230541        9.5637372292
  O         4.7183778672        0.2043319215       16.1031294026
  O         7.6532302973       -4.0946503674       11.7372334182
  O         5.9005791554       -0.9165822338        1.1685215973
  O         4.2045322478        1.5612872204        6.7127733054
  O         3.8459009032        1.2993861115       12.0963193562
  O         6.7345029032       -4.6743580202        1.4495137538
  O         4.8734971140       -1.8814895614        7.0867549682
  O         4.8806987964       -1.6845333705       11.9512756066
  O         8.1259207383       -1.1809237544        1.0730247646
  O         6.2715044670        0.6650909791        6.9165327819
 Ca        -0.3237104659        3.9747593121       -0.5281763144
 Ca         3.2971100825        4.2151031942        6.0540443727
 Ca         2.7171672504        6.8350394927       11.4166871921
 Ca         0.4946584887        4.0060800829        8.5388543957
 Ca         3.5457259867        4.6714917763       14.2283170609
 Ca         2.1242732417        6.4055897492        2.7283226654
  C        -0.3439921818        5.6893282929        4.2014308865
  C         3.2542118969        4.1086017333       10.6408740731
  C         1.7923881198        6.4114613565       16.4343633910
  C        -0.0775771117        4.8862768078       13.0587695090
  C         3.1472053542        4.0574271103        1.6522665087
  C         2.4121197195        6.6905332591        8.0006919386
  O         1.4973366865        2.6281093494        5.3790326225
  O         4.3885860453        3.5009301656       10.6765306540
  O         2.8716324475        5.9688501956       15.9335993731
  O         0.0173876006        7.0137998657        4.0716893313
  O         3.8959879839        6.9499989250        9.6132321264
  O         2.1735377698        9.7236186175       15.6102037867
  O         3.3107305022        6.5182325196        4.5290293740
  O         2.5144245520        4.0190342576        9.5961888103
  O         0.6180115415        6.1500272747       15.9909636028
  O         2.9931586440        2.6312569579       13.5419899873
  O         0.9034555251        5.1849230674        1.3132953412
  O        -0.7421317948        8.1047125813        7.0620998622
  O         0.3285660173        8.4999454087       13.9703579622
  O         3.5547557044        2.8853299529        1.7597504732
  O         2.0920592425        5.6052894559        7.3467373201
  O         1.0180080492        5.1463472778       13.5995143941
  O         3.7833709530        5.1306416895        1.7447815230
  O         3.1014419422        7.6096534205        7.4329816889
 Ca         4.4558622185        2.4496275879       -0.2637102076
 Ca         7.6288152589        2.6466653100        6.1107123598
 Ca         5.8121004454        5.2671977617       11.6808279511
 Ca         4.1468815526        2.6533796625        8.6714870312
 Ca         7.4198451157        2.3893133746       13.8124386676
 Ca         6.0537059486        5.2272633278        2.6803856443
  C         4.7468030343        2.6294521731        4.2662585873
  C         7.8366328693        2.9907522248        9.8414528377
  C         6.4537599225        5.2685258230       15.8057948238
  C         4.0451855358        2.3523588194       12.8254355861
  C         7.4800545907        2.6493641701        1.4605260479
  C         5.9761088030        5.0732637825        7.0405627143
  O         5.8760409698        1.9848081153        4.4282531559
  O         9.0065554655        2.3841965498        9.7160504304
  O         7.6247956404        4.6811175759       15.6619019902
  O         4.7301275801        3.9372941284        4.2482864798
  O         7.8449510911        4.3063285710       10.0073427967
  O         6.4454332100        6.5708388532       15.9552449170
  O         7.7590762598        4.2902241559        4.3376737806
  O         6.7273253806        2.3568416321        9.7820991217
  O         5.3571920945        4.5815594615       15.8032093257
  O         7.6582600345        0.5018306464       12.4556117709
  O         6.2280046170        3.1691068011        1.4589730224
  O         4.9470898711        5.7736823563        6.8453886596
  O         4.2479815590        6.4375069010       13.0184345104
  O         7.5860133691        1.3985830110        1.6371798614
  O         5.8367723792        3.7434218186        7.1630408336
  O         5.1423645167        3.0554586670       12.8273186052
  O         8.4871174926        3.4482437220        1.3190758633
  O         7.1882487721        5.5698595957        7.0762884184
     120
 i =      203, E =     -2172.4420526863
 Ca        -0.0422249609       -0.3252777967       -0.1490908691
 Ca         2.5864208972       -0.0239227575        5.4458789159
 Ca         1.2956977971        2.5304513950       11.7459293138
 Ca        -0.2214086059        0.2415406080        8.5533612956
 Ca         2.9659940990       -0.1256396558       13.7910927888
 Ca         1.2604899828        2.5372608191        3.2961371144
  C        -0.3815312363       -0.0232168390        4.2079439966
  C         2.5217907762        0.1537601375        9.8461762777
  C         1.3572367513        2.0303823442       15.7073260056
  C        -0.1965529332       -0.0691507042       13.4321610256
  C         2.1584051258       -0.0365560043        1.5369004658
  C         1.1017643313        2.1662961823        6.6529455882
  O         0.5805682834       -0.8053640563        4.2157608043
  O         3.7872822544       -0.1092799502        9.7515040053
  O         2.1460683721        0.9995194055       15.6665585034
  O        -0.3973933146        1.2299197252        4.2388311497
  O         2.0949283062        1.3732354658        9.9333730015
  O         1.7901105886        3.2450854042       15.7194590618
  O         3.6622621348        1.9545685976        4.0763510561
  O         1.6470291243       -0.8243975165        9.7622263584
  O         0.0608516528        1.8174344139       15.8150511328
  O         2.8858991170       -2.3816297435       12.7591871005
  O         1.1946322409        0.8041763705        1.6975815819
  O        -0.2724518734        2.5546091859        6.9855470325
  O        -0.5662053552        3.6831611841       12.9062173967
  O         1.8857737744       -1.3254694164        1.5094139812
  O         1.1143040288        0.7773951879        6.7976238254
  O         0.6727694023        0.3188630255       12.7227626625
  O         3.3647432527        0.3425756652        1.2380949216
  O         1.9967965429        2.7880570139        7.5444246016
 Ca         3.7767429552       -1.5846153603        0.0665957630
 Ca         6.6532350504       -1.2898430596        5.7690560546
 Ca         5.8252085208        0.8005811577       11.2198173021
 Ca         3.2570737642       -2.3044204365        8.9584893132
 Ca         7.5360753719       -0.9440380325       14.1244637759
 Ca         5.3994324453        0.9438386326        2.4153715015
  C         3.3184394954       -3.3736674507        3.7930781028
  C         6.4698245768       -1.6244087356        9.1293130883
  C         5.2442345171        0.6687819555       15.0059664326
  C         4.1622265197       -2.5313783502       12.5210087784
  C         6.9860094264       -1.2296003678        0.4887149619
  C         5.0179421564        0.6351008332        6.8968160612
  O         5.6665659605       -3.7000682150        4.2293608306
  O         9.5738105745       -2.8846723884        9.9881030297
  O         7.8228483576       -0.0848976447       16.1021639182
  O         3.9974664005       -0.6337203813        3.6818720142
  O         6.6423516631       -0.4784281264        9.6351132311
  O         5.2273582747        1.9544452187       14.8365401883
  O         8.2694348791       -0.6415883885        4.1584015267
  O         5.6295155186       -2.4968878044        9.5590874392
  O         4.7152289248        0.2072676627       16.1030025570
  O         7.6535065591       -4.0932590936       11.7396028053
  O         5.9005891147       -0.9145118767        1.1675271169
  O         4.1993142732        1.5637918907        6.7115324049
  O         3.8475856304        1.2985789423       12.0983598874
  O         6.7310704286       -4.6814679991        1.4559033089
  O         4.8727721803       -1.8801950031        7.0810463881
  O         4.8822406320       -1.6834177149       11.9566331795
  O         8.1289311293       -1.1843469704        1.0766710748
  O         6.2668994341        0.6667946511        6.9185547973
 Ca        -0.3199386601        3.9749700974       -0.5267172618
 Ca         3.3009495426        4.2128891949        6.0542743561
 Ca         2.7263928385        6.8342868363       11.4136276570
 Ca         0.4915420477        4.0109170346        8.5393446909
 Ca         3.5457963393        4.6717907358       14.2300136918
 Ca         2.1185239690        6.4051709796        2.7261529375
  C        -0.3396863724        5.6818489037        4.1881397285
  C         3.2500565587        4.1076800829       10.6473049152
  C         1.7924632501        6.4126225092       16.4332578283
  C        -0.0777138211        4.8863588211       13.0600895848
  C         3.1481923681        4.0535383001        1.6517711322
  C         2.4159747070        6.6912820145        8.0010546817
  O         1.5002898600        2.6251225106        5.3738107086
  O         4.3863600314        3.5012223441       10.6719587544
  O         2.8702688867        5.9701106746       15.9330539942
  O         0.0248915782        7.0118078973        4.0741924063
  O         3.9025200706        6.9568272096        9.6057078690
  O         2.1869108338        9.7292127946       15.6111059045
  O         3.3134443143        6.5160754839        4.5288585184
  O         2.5108331487        4.0190365435        9.6011537065
  O         0.6173679375        6.1541147538       15.9930997303
  O         2.9900240515        2.6305762068       13.5423407159
  O         0.9073293451        5.1828806936        1.3111914716
  O        -0.7476590317        8.1051676969        7.0517387981
  O         0.3254997725        8.4938903752       13.9712330691
  O         3.5595792283        2.8810313044        1.7540954653
  O         2.0968143306        5.6053145115        7.3486621386
  O         1.0201119699        5.1465344149       13.5993300543
  O         3.7785489009        5.1271531383        1.7438716852
  O         3.1010599245        7.6119720761        7.4330155626
 Ca         4.4558254843        2.4547606726       -0.2660951742
 Ca         7.6273425290        2.6512156575        6.1053480229
 Ca         5.8172597983        5.2678705202       11.6819082136
 Ca         4.1442828441        2.6492234817        8.6723203163
 Ca         7.4201558486        2.3902719019       13.8119131494
 Ca         6.0527400424        5.2291128449        2.6821131963
  C         4.7494195776        2.6278491974        4.2667850455
  C         7.8409899920        2.9939063114        9.8423757508
  C         6.4565131915        5.2707070298       15.8056897060
  C         4.0446953753        2.3534721829       12.8258700038
  C         7.4790551035        2.6478611381        1.4614160570
  C         5.9751884217        5.0739876087        7.0405491586
  O         5.8806610824        1.9843482942        4.4313191484
  O         9.0119446244        2.3895106870        9.7197071604
  O         7.6266520831        4.6825647857       15.6607225594
  O         4.7317116421        3.9361975333        4.2477554426
  O         7.8456315447        4.3096274974       10.0074374169
  O         6.4485171522        6.5737476979       15.9537587446
  O         7.7571744753        4.2925882519        4.3408479775
  O         6.7335195783        2.3572693607        9.7809811752
  O         5.3602898836        4.5836156499       15.8028715344
  O         7.6586938520        0.5018006258       12.4520187972
  O         6.2268514365        3.1683199151        1.4568901740
  O         4.9483323118        5.7754757598        6.8453307670
  O         4.2515570496        6.4374036139       13.0228618530
  O         7.5848618046        1.3985081918        1.6434679732
  O         5.8336818598        3.7441800297        7.1647233254
  O         5.1402857232        3.0589372680       12.8275489540
  O         8.4854062148        3.4486817396        1.3195288889
  O         7.1898015379        5.5665972720        7.0738672717
     120
 i =      204, E =     -2172.4475217226
 Ca        -0.0356762197       -0.3260494221       -0.1475522719
 Ca         2.5745025454       -0.0183828871        5.4340366391
 Ca         1.2841750102        2.5281428927       11.7526710485
 Ca        -0.2199237378        0.2475427900        8.5535242342
 Ca         2.9584923949       -0.1324171592       13.7842353390
 Ca         1.2526392755        2.5331230727        3.3002754182
  C        -0.3956588069       -0.0308637536        4.2065144001
  C         2.5216873264        0.1564855450        9.8440407074
  C         1.3565685804        2.0270020092       15.7090850267
  C        -0.1984756378       -0.0684763043       13.4324140931
  C         2.1514416192       -0.0388345689        1.5393881552
  C         1.0984251405        2.1638709993        6.6526717672
  O         0.5741176790       -0.8029530434        4.2139613812
  O         3.7892673308       -0.1023232605        9.7432322671
  O         2.1382664567        0.9909168042       15.6651618807
  O        -0.4061379233        1.2255395681        4.2354098285
  O         2.0886837933        1.3737237093        9.9348204611
  O         1.7972290940        3.2394514355       15.7273243714
  O         3.6663954292        1.9542605617        4.0759039171
  O         1.6504846333       -0.8243291306        9.7630488102
  O         0.0595803530        1.8200994465       15.8146176038
  O         2.8853313951       -2.3834484731       12.7592924823
  O         1.1895897213        0.8042689220        1.6987959817
  O        -0.2722544674        2.5538121488        6.9857969421
  O        -0.5667416353        3.6832149014       12.9085913786
  O         1.8770903146       -1.3267254675        1.5093261534
  O         1.1103818354        0.7741379955        6.8015965110
  O         0.6722481061        0.3179176568       12.7242174044
  O         3.3595169652        0.3386950998        1.2448037488
  O         1.9908515417        2.7855993904        7.5447745489
 Ca         3.7738714315       -1.5829193585        0.0692387755
 Ca         6.6524250175       -1.2852278002        5.7701697964
 Ca         5.8258656597        0.8043761325       11.2164136085
 Ca         3.2569853807       -2.3014418518        8.9539001002
 Ca         7.5417069890       -0.9317089899       14.1289596352
 Ca         5.3910981340        0.9499508457        2.4106352007
  C         3.3180461423       -3.3762100125        3.7836375997
  C         6.4696598921       -1.6246117394        9.1280036674
  C         5.2365896478        0.6675559177       14.9999887174
  C         4.1626385514       -2.5315605833       12.5225600993
  C         6.9890805486       -1.2261705440        0.4885913077
  C         5.0135737290        0.6370496245        6.8939530643
  O         5.6641940723       -3.7091644815        4.2286245574
  O         9.5849479851       -2.8738910029        9.9901863641
  O         7.8256825788       -0.0801671265       16.1140009433
  O         4.0044460762       -0.6333996694        3.6851580566
  O         6.6393535440       -0.4795457491        9.6354583047
  O         5.2316341913        1.9533964264       14.8344061214
  O         8.2788150322       -0.6412292864        4.1628960770
  O         5.6279439001       -2.4976701441        9.5543532860
  O         4.7128487131        0.2122813763       16.1033634077
  O         7.6536616876       -4.0930409231       11.7422677690
  O         5.9017363475       -0.9128201272        1.1675614322
  O         4.1939947056        1.5660048781        6.7110917353
  O         3.8479051917        1.2977592026       12.0991436291
  O         6.7290292635       -4.6893636291        1.4614293937
  O         4.8705216115       -1.8789948240        7.0752172754
  O         4.8840362656       -1.6821953753       11.9591097709
  O         8.1323547700       -1.1861985100        1.0795957275
  O         6.2620932488        0.6673716015        6.9193625986
 Ca        -0.3173483434        3.9752479886       -0.5271952986
 Ca         3.3060563694        4.2103540136        6.0572022988
 Ca         2.7365203935        6.8325324892       11.4099759620
 Ca         0.4897672720        4.0130072945        8.5401676573
 Ca         3.5467024093        4.6726145850       14.2310849199
 Ca         2.1159018607        6.4030782545        2.7235786164
  C        -0.3368778976        5.6787688720        4.1778634580
  C         3.2465582924        4.1037339804       10.6535020761
  C         1.7920548128        6.4150744204       16.4328322389
  C        -0.0775648301        4.8865561441       13.0626230903
  C         3.1477685227        4.0474207132        1.6515950886
  C         2.4193297222        6.6928721672        8.0010618334
  O         1.5029598979        2.6190267256        5.3735250077
  O         4.3853862702        3.5014777033       10.6693188569
  O         2.8685713609        5.9712893701       15.9322540453
  O         0.0300748625        7.0080926546        4.0760694293
  O         3.9100275867        6.9627737053        9.5983445993
  O         2.2005664116        9.7355475729       15.6114374722
  O         3.3140762504        6.5122009392        4.5295002945
  O         2.5100227432        4.0180177423        9.6046944604
  O         0.6155947992        6.1574462148       15.9961081502
  O         2.9872730068        2.6292431747       13.5437587573
  O         0.9109263140        5.1785271106        1.3105328314
  O        -0.7539438536        8.1050921293        7.0412858339
  O         0.3223954086        8.4905489866       13.9727482243
  O         3.5636819239        2.8765878347        1.7490749003
  O         2.1006018306        5.6064811413        7.3496195364
  O         1.0213355588        5.1471767279       13.6022401256
  O         3.7734705411        5.1232511305        1.7433124171
  O         3.1022237996        7.6150961072        7.4326403389
 Ca         4.4561819684        2.4585667681       -0.2701072050
 Ca         7.6271592748        2.6549430983        6.1042965223
 Ca         5.8213608473        5.2686705697       11.6827676674
 Ca         4.1397556707        2.6457929312        8.6736365270
 Ca         7.4201650002        2.3909226931       13.8111386191
 Ca         6.0514824917        5.2308183631        2.6814171367
  C         4.7536137858        2.6270899255        4.2675070860
  C         7.8467109478        2.9979784936        9.8431475946
  C         6.4608462203        5.2732048833       15.8054974825
  C         4.0423285396        2.3540286457       12.8266296714
  C         7.4785159447        2.6472141004        1.4629203311
  C         5.9752518255        5.0740953592        7.0398918358
  O         5.8855701311        1.9835923901        4.4319419235
  O         9.0182663898        2.3956026566        9.7227956557
  O         7.6297035136        4.6844840203       15.6596667968
  O         4.7344335873        3.9354644645        4.2483753070
  O         7.8481820613        4.3133914554       10.0074642899
  O         6.4535057244        6.5766891618       15.9536755821
  O         7.7565546187        4.2950714120        4.3446989067
  O         6.7411761940        2.3584348550        9.7804251565
  O         5.3639759505        4.5866165234       15.8023048111
  O         7.6594983520        0.5016056000       12.4474636098
  O         6.2256480279        3.1675263950        1.4559475985
  O         4.9496550225        5.7771672711        6.8440208938
  O         4.2547767744        6.4390708859       13.0280543002
  O         7.5845088646        1.3990658042        1.6509694372
  O         5.8307657639        3.7442584253        7.1664839410
  O         5.1372052423        3.0613895813       12.8274880277
  O         8.4840352104        3.4494260543        1.3195305756
  O         7.1914297643        5.5629935290        7.0708194856
     120
 i =      205, E =     -2172.4532088322
 Ca        -0.0293055438       -0.3264338249       -0.1450655404
 Ca         2.5620735469       -0.0125139671        5.4213434035
 Ca         1.2726038140        2.5265702777       11.7591812396
 Ca        -0.2187981023        0.2530006679        8.5540034553
 Ca         2.9513726964       -0.1393964368       13.7776529780
 Ca         1.2436674580        2.5281006307        3.3024613777
  C        -0.4055004169       -0.0380140162        4.2053059913
  C         2.5218597143        0.1594936003        9.8419068899
  C         1.3559969311        2.0239961977       15.7109963341
  C        -0.2004013466       -0.0675165771       13.4319993756
  C         2.1449551409       -0.0410327142        1.5418675636
  C         1.0956502180        2.1621510579        6.6524294720
  O         0.5693005224       -0.8009415546        4.2120337970
  O         3.7909616117       -0.0952591920        9.7342703517
  O         2.1309656411        0.9830725599       15.6638201381
  O        -0.4159546605        1.2202958340        4.2318422847
  O         2.0825346619        1.3739810600        9.9360738092
  O         1.8043697328        3.2340386414       15.7356716311
  O         3.6707389346        1.9540143558        4.0757265868
  O         1.6543199106       -0.8237537786        9.7645568923
  O         0.0585712319        1.8231049668       15.8138058442
  O         2.8848582321       -2.3849132136       12.7593934868
  O         1.1846120663        0.8049708948        1.6994540347
  O        -0.2715269050        2.5535099075        6.9857933115
  O        -0.5669613151        3.6833965301       12.9104682175
  O         1.8682676691       -1.3283984212        1.5096691935
  O         1.1067563253        0.7709451416        6.8046431112
  O         0.6720107479        0.3170467901       12.7250038687
  O         3.3540142451        0.3351209683        1.2515005056
  O         1.9848815553        2.7833051629        7.5454951514
 Ca         3.7712129425       -1.5814957014        0.0721648626
 Ca         6.6513825006       -1.2813410138        5.7706820148
 Ca         5.8253795389        0.8080178626       11.2128169780
 Ca         3.2570229240       -2.2977238069        8.9482501909
 Ca         7.5464307673       -0.9200031743       14.1338172300
 Ca         5.3821922586        0.9550038423        2.4068904429
  C         3.3176786484       -3.3786699078        3.7753865664
  C         6.4698810723       -1.6252554144        9.1273189334
  C         5.2278902570        0.6655236914       14.9944749566
  C         4.1635069696       -2.5312557716       12.5247460838
  C         6.9925275316       -1.2226962424        0.4891523700
  C         5.0079166742        0.6393035712        6.8909831985
  O         5.6621914600       -3.7181830616        4.2276376910
  O         9.5960254116       -2.8620622228        9.9916140708
  O         7.8290582012       -0.0755447629       16.1248841313
  O         4.0129155806       -0.6325548517        3.6904072689
  O         6.6356837899       -0.4811071970        9.6357262439
  O         5.2360534524        1.9514172430       14.8328389215
  O         8.2868756524       -0.6404770785        4.1667356512
  O         5.6267976480       -2.4983973570        9.5501795021
  O         4.7097523575        0.2165200234       16.1038714163
  O         7.6537298767       -4.0929854432       11.7459010461
  O         5.9030380544       -0.9113196507        1.1674443035
  O         4.1888381571        1.5677577686        6.7100153869
  O         3.8489977885        1.2969269934       12.1011207596
  O         6.7270505054       -4.6968832102        1.4672676319
  O         4.8692007412       -1.8775934793        7.0697257737
  O         4.8861469998       -1.6809784613       11.9627430754
  O         8.1357919601       -1.1885188795        1.0830018916
  O         6.2574990659        0.6681421919        6.9204299721
 Ca        -0.3140768503        3.9757691080       -0.5266090336
 Ca         3.3109426501        4.2075767052        6.0590664300
 Ca         2.7464500462        6.8314390333       11.4063680189
 Ca         0.4880911388        4.0161513863        8.5406694899
 Ca         3.5470339582        4.6728885585       14.2326073478
 Ca         2.1120228441        6.4020757023        2.7219469291
  C        -0.3337921742        5.6748324926        4.1672798669
  C         3.2429662655        4.1001015278       10.6596739039
  C         1.7920572235        6.4179730209       16.4320542059
  C        -0.0769353059        4.8867831520       13.0653334542
  C         3.1475975352        4.0416157197        1.6512069234
  C         2.4224270142        6.6949220154        8.0002773355
  O         1.5057997294        2.6131600570        5.3732796650
  O         4.3836611165        3.5022986262       10.6656586164
  O         2.8665436689        5.9725519007       15.9313030495
  O         0.0369401044        7.0037308097        4.0780687306
  O         3.9175167564        6.9686144686        9.5915317907
  O         2.2140044961        9.7417699932       15.6108102425
  O         3.3159540571        6.5087231276        4.5299790294
  O         2.5081243556        4.0170930114        9.6088604645
  O         0.6141264248        6.1610175204       15.9992818414
  O         2.9840818695        2.6279959994       13.5446108121
  O         0.9146671924        5.1742970831        1.3098419336
  O        -0.7598252266        8.1043402433        7.0299265676
  O         0.3193755459        8.4867910786       13.9749289765
  O         3.5674758047        2.8714877460        1.7435989826
  O         2.1049164090        5.6076654517        7.3512169900
  O         1.0226692720        5.1475300292       13.6036076485
  O         3.7682277933        5.1188830641        1.7428743183
  O         3.1025786123        7.6186252358        7.4321244604
 Ca         4.4567207029        2.4636285190       -0.2744779102
 Ca         7.6260899492        2.6590057724        6.1014865771
 Ca         5.8260339608        5.2691341145       11.6835355014
 Ca         4.1354273987        2.6417975027        8.6753145544
 Ca         7.4203305135        2.3921304316       13.8107491082
 Ca         6.0502823460        5.2323478946        2.6820447002
  C         4.7583643379        2.6258941583        4.2687731030
  C         7.8518483692        3.0018048459        9.8439791319
  C         6.4644141166        5.2756033881       15.8050510421
  C         4.0405003574        2.3548753847       12.8272430518
  C         7.4775931962        2.6464457381        1.4642315246
  C         5.9749467968        5.0742846281        7.0396822966
  O         5.8911458372        1.9828326421        4.4327330413
  O         9.0237583415        2.4009476974        9.7269344466
  O         7.6320409511        4.6860576683       15.6582132663
  O         4.7368474456        3.9346919928        4.2486741219
  O         7.8504672717        4.3167143342       10.0074549462
  O         6.4582667615        6.5794809291       15.9532309498
  O         7.7555280212        4.2975100263        4.3484273767
  O         6.7479324210        2.3591136629        9.7796235391
  O         5.3670206778        4.5890593550       15.8017716804
  O         7.6598983665        0.5017833637       12.4430148589
  O         6.2242331715        3.1667753435        1.4544708050
  O         4.9510290857        5.7790891843        6.8435220466
  O         4.2587703610        6.4409271704       13.0333733343
  O         7.5841548224        1.3998475962        1.6589622788
  O         5.8273738697        3.7444312815        7.1680960316
  O         5.1345177378        3.0638984292       12.8275950882
  O         8.4826121376        3.4499829451        1.3198511346
  O         7.1933655722        5.5586176963        7.0687496908
     120
 i =      206, E =     -2172.4589866206
 Ca        -0.0233275208       -0.3266716501       -0.1427513685
 Ca         2.5494925587       -0.0065556168        5.4083426648
 Ca         1.2613892358        2.5258190154       11.7654929415
 Ca        -0.2177481316        0.2582714663        8.5551654801
 Ca         2.9449580851       -0.1467106249       13.7708351592
 Ca         1.2336609760        2.5229404657        3.3036734888
  C        -0.4129917857       -0.0438080490        4.2043873934
  C         2.5218077186        0.1626144317        9.8395115939
  C         1.3555191453        2.0208293399       15.7131808545
  C        -0.2029460794       -0.0668370857       13.4316110009
  C         2.1382491942       -0.0431237319        1.5446360787
  C         1.0927762348        2.1604429815        6.6517392805
  O         0.5656183068       -0.7997426080        4.2100368224
  O         3.7918404434       -0.0881869186        9.7244575115
  O         2.1242640757        0.9754294032       15.6626311120
  O        -0.4264128576        1.2146917909        4.2284733955
  O         2.0760815414        1.3742591203        9.9374542491
  O         1.8115151162        3.2288138551       15.7445386040
  O         3.6755579061        1.9540877277        4.0757487207
  O         1.6584423118       -0.8230723945        9.7663485752
  O         0.0577139243        1.8260185089       15.8128956298
  O         2.8843116566       -2.3863750639       12.7591002310
  O         1.1796570140        0.8057423634        1.7005902233
  O        -0.2714927448        2.5532616956        6.9857418717
  O        -0.5673201546        3.6834843420       12.9124670468
  O         1.8589064519       -1.3307625235        1.5098582999
  O         1.1031630584        0.7675236624        6.8056015164
  O         0.6718063622        0.3161629006       12.7252971258
  O         3.3478346481        0.3312835319        1.2576790530
  O         1.9786449551        2.7809987267        7.5465105485
 Ca         3.7687591364       -1.5799287880        0.0748896188
 Ca         6.6505583419       -1.2777657502        5.7711443764
 Ca         5.8247678500        0.8112719642       11.2094675485
 Ca         3.2573198732       -2.2940953876        8.9425403162
 Ca         7.5500574579       -0.9087950911       14.1388741554
 Ca         5.3733241554        0.9593032218        2.4034274975
  C         3.3173895661       -3.3809876534        3.7676564262
  C         6.4702239246       -1.6255753524        9.1262433166
  C         5.2190733701        0.6634827676       14.9899860046
  C         4.1643559710       -2.5312311805       12.5264909068
  C         6.9960599862       -1.2193845601        0.4899314262
  C         5.0014968466        0.6413195121        6.8875014452
  O         5.6607398284       -3.7271034005        4.2265557898
  O         9.6065052435       -2.8511306980        9.9932532236
  O         7.8326043558       -0.0704185027       16.1355594177
  O         4.0202362797       -0.6325247957        3.6964111688
  O         6.6320435489       -0.4823284825        9.6362994914
  O         5.2407986261        1.9494614970       14.8318490872
  O         8.2936495003       -0.6402097048        4.1703284748
  O         5.6261070373       -2.4991366229        9.5456353264
  O         4.7069877967        0.2204584102       16.1046039324
  O         7.6541670730       -4.0939059902       11.7492824285
  O         5.9044345959       -0.9100181542        1.1672424204
  O         4.1833238823        1.5693881249        6.7084393562
  O         3.8503982148        1.2955854643       12.1037784372
  O         6.7254350641       -4.7042224795        1.4732063093
  O         4.8689073491       -1.8757741256        7.0645186075
  O         4.8878527372       -1.6806008675       11.9651027425
  O         8.1391218281       -1.1906080953        1.0866930626
  O         6.2520210133        0.6686127083        6.9218044973
 Ca        -0.3106795550        3.9766059790       -0.5258796573
 Ca         3.3156297697        4.2047205337        6.0607465569
 Ca         2.7559483363        6.8305249619       11.4026177186
 Ca         0.4871044003        4.0192695856        8.5411322807
 Ca         3.5468667005        4.6732883893       14.2337910121
 Ca         2.1080479346        6.4014532244        2.7206992220
  C        -0.3299916533        5.6708936207        4.1573795385
  C         3.2395028601        4.0963518248       10.6655554322
  C         1.7920684159        6.4214371412       16.4315328836
  C        -0.0769259927        4.8872126007       13.0688712313
  C         3.1468010109        4.0352950751        1.6506249516
  C         2.4253882007        6.6964888828        7.9995447461
  O         1.5080640966        2.6064652218        5.3739244188
  O         4.3823537141        3.5035114760       10.6612435393
  O         2.8647869059        5.9740004360       15.9298241408
  O         0.0436448002        6.9994190885        4.0791384495
  O         3.9240018529        6.9742715645        9.5845608326
  O         2.2287372356        9.7483918820       15.6096328520
  O         3.3183805116        6.5049838226        4.5304009469
  O         2.5063681768        4.0171639960        9.6123444267
  O         0.6124325351        6.1645918923       16.0032584264
  O         2.9805744605        2.6269229158       13.5448231407
  O         0.9186345049        5.1695344431        1.3095141220
  O        -0.7656203922        8.1035900531        7.0181370612
  O         0.3156702576        8.4835440211       13.9769221215
  O         3.5707826699        2.8661096681        1.7385072442
  O         2.1092673804        5.6084100943        7.3520788827
  O         1.0233757791        5.1481529222       13.6059451319
  O         3.7628988067        5.1141200435        1.7421103681
  O         3.1027262186        7.6226953338        7.4313503755
 Ca         4.4573998786        2.4697771100       -0.2795796498
 Ca         7.6245411405        2.6630450849        6.0986979511
 Ca         5.8308921612        5.2696270441       11.6844967158
 Ca         4.1308647554        2.6372369779        8.6774831352
 Ca         7.4208444581        2.3936378415       13.8102522323
 Ca         6.0486004180        5.2335139261        2.6828119435
  C         4.7643698604        2.6248696614        4.2700911607
  C         7.8568879110        3.0057009085        9.8449143369
  C         6.4677974065        5.2776874438       15.8044924954
  C         4.0385258798        2.3556143541       12.8277969203
  C         7.4765155698        2.6459872912        1.4655690300
  C         5.9747571303        5.0741876331        7.0396698504
  O         5.8965902320        1.9822778865        4.4329740432
  O         9.0297028088        2.4059777228        9.7312352936
  O         7.6344261009        4.6875597365       15.6570818243
  O         4.7394145756        3.9339564633        4.2488304346
  O         7.8533151825        4.3202907375       10.0074826604
  O         6.4632113829        6.5819059693       15.9528854344
  O         7.7548047459        4.3003523056        4.3521859414
  O         6.7547077709        2.3596386346        9.7788144920
  O         5.3697147424        4.5912291829       15.8010828771
  O         7.6600265177        0.5025151079       12.4388638811
  O         6.2227815316        3.1662502838        1.4528765393
  O         4.9525813305        5.7811493615        6.8431171979
  O         4.2631206052        6.4432491674       13.0388989152
  O         7.5838177227        1.4009639960        1.6671185542
  O         5.8237158271        3.7442313837        7.1697143532
  O         5.1318952593        3.0662436783       12.8277255062
  O         8.4811614177        3.4504054873        1.3202227670
  O         7.1953822480        5.5535703376        7.0675119608
     120
 i =      207, E =     -2172.4648738130
 Ca        -0.0177200854       -0.3267646642       -0.1399416716
 Ca         2.5366929310       -0.0002272184        5.3952441841
 Ca         1.2504073568        2.5258603851       11.7712861527
 Ca        -0.2171421481        0.2628740567        8.5568520567
 Ca         2.9387908386       -0.1544257040       13.7639578711
 Ca         1.2225298312        2.5172185179        3.3031350032
  C        -0.4171194269       -0.0488571672        4.2037902853
  C         2.5217855000        0.1659521865        9.8371235581
  C         1.3553014849        2.0179024821       15.7154339098
  C        -0.2057260446       -0.0662305721       13.4304253454
  C         2.1320192939       -0.0451776754        1.5472941483
  C         1.0902085687        2.1591525248        6.6509759063
  O         0.5641338585       -0.7991415932        4.2079805497
  O         3.7923889521       -0.0812845506        9.7141218158
  O         2.1186729749        0.9686100479       15.6619438687
  O        -0.4375043745        1.2086058246        4.2251126761
  O         2.0699257075        1.3745706092        9.9389197599
  O         1.8184876397        3.2239648442       15.7536272057
  O         3.6805817238        1.9544011619        4.0757856985
  O         1.6630735697       -0.8222254351        9.7682990266
  O         0.0572226293        1.8291297216       15.8118082577
  O         2.8838055634       -2.3876316863       12.7587581380
  O         1.1747246376        0.8064099704        1.7012287748
  O        -0.2713416461        2.5536681600        6.9853866349
  O        -0.5676485090        3.6836720548       12.9141706939
  O         1.8503695523       -1.3334254680        1.5099046102
  O         1.0992394992        0.7631610336        6.8063899485
  O         0.6717507561        0.3152432194       12.7250413732
  O         3.3412208736        0.3276337367        1.2635957424
  O         1.9728429443        2.7790024811        7.5477298501
 Ca         3.7664938370       -1.5786102000        0.0776068513
 Ca         6.6498141940       -1.2749376683        5.7713803222
 Ca         5.8235628915        0.8141031617       11.2060011914
 Ca         3.2577441504       -2.2896639053        8.9357571064
 Ca         7.5527190723       -0.8983234418       14.1441641071
 Ca         5.3641736605        0.9624068679        2.4009429738
  C         3.3175097763       -3.3828359257        3.7609935025
  C         6.4705751449       -1.6259440911        9.1251085766
  C         5.2095860471        0.6610599695       14.9861591298
  C         4.1652215319       -2.5311705278       12.5284131667
  C         6.9994921203       -1.2162345155        0.4905810908
  C         4.9952839919        0.6434610924        6.8838368893
  O         5.6600357427       -3.7363148420        4.2250366739
  O         9.6158552568       -2.8412260644        9.9946882339
  O         7.8360872890       -0.0650898375       16.1463890499
  O         4.0263766791       -0.6321368593        3.7025124711
  O         6.6280546564       -0.4836584024        9.6372671300
  O         5.2456288884        1.9468966727       14.8313399041
  O         8.2989170833       -0.6401981047        4.1743642483
  O         5.6255823388       -2.5000990748        9.5414639189
  O         4.7038282342        0.2236340924       16.1055834527
  O         7.6548328950       -4.0954540485       11.7529682267
  O         5.9056947535       -0.9085842282        1.1670706166
  O         4.1775653338        1.5709703593        6.7060697270
  O         3.8526788332        1.2935298111       12.1074215775
  O         6.7238359572       -4.7106967297        1.4793844617
  O         4.8695493800       -1.8738924145        7.0593967703
  O         4.8893684342       -1.6806527313       11.9678751191
  O         8.1421297949       -1.1927561809        1.0906520139
  O         6.2462598695        0.6693583405        6.9234121883
 Ca        -0.3067823350        3.9774835027       -0.5240808054
 Ca         3.3199357700        4.2017008743        6.0616747095
 Ca         2.7652828543        6.8306729373       11.3989067297
 Ca         0.4863900019        4.0230470671        8.5413108122
 Ca         3.5460953349        4.6734874128       14.2350359847
 Ca         2.1032959893        6.4017680259        2.7203667571
  C        -0.3253444117        5.6663843748        4.1478001502
  C         3.2350202549        4.0930329686       10.6702371755
  C         1.7924755113        6.4250814253       16.4310951194
  C        -0.0770374276        4.8876028963       13.0723668184
  C         3.1458569603        4.0290597404        1.6498147071
  C         2.4283017108        6.6982962658        7.9986492395
  O         1.5106281895        2.5997717683        5.3747031597
  O         4.3806559664        3.5051995334       10.6558721109
  O         2.8634312649        5.9757059588       15.9279828666
  O         0.0505414649        6.9944414232        4.0796562050
  O         3.9293693525        6.9801887596        9.5778689115
  O         2.2447295977        9.7539040732       15.6088575052
  O         3.3221666679        6.5014160221        4.5306578649
  O         2.5035580180        4.0175687070        9.6159840335
  O         0.6108188698        6.1683165617       16.0076493467
  O         2.9768918648        2.6262810649       13.5441104541
  O         0.9227295939        5.1650043366        1.3092529167
  O        -0.7714836767        8.1029391767        7.0052535206
  O         0.3119666701        8.4805928173       13.9793966279
  O         3.5734667757        2.8603069504        1.7337309789
  O         2.1141077817        5.6087953452        7.3530467059
  O         1.0239529442        5.1487421800       13.6072971808
  O         3.7575489368        5.1092220266        1.7415550914
  O         3.1024244667        7.6271219921        7.4301974283
 Ca         4.4584356011        2.4771532686       -0.2851298390
 Ca         7.6223168516        2.6673217161        6.0946812198
 Ca         5.8359756181        5.2698917006       11.6851844259
 Ca         4.1262687646        2.6321985134        8.6799255315
 Ca         7.4215532884        2.3955972111       13.8100667387
 Ca         6.0467068590        5.2344172334        2.6845694943
  C         4.7708520115        2.6240863454        4.2700586044
  C         7.8614410974        3.0092862984        9.8459986648
  C         6.4705219431        5.2795086882       15.8037284517
  C         4.0368311289        2.3564057808       12.8283045787
  C         7.4750766178        2.6455215819        1.4668025698
  C         5.9743494098        5.0739612559        7.0401695968
  O         5.9020496938        1.9818828810        4.4332725617
  O         9.0358471389        2.4105447941        9.7361405050
  O         7.6363430125        4.6888790566       15.6559190654
  O         4.7417095137        3.9332397492        4.2486529162
  O         7.8562616198        4.3235923696       10.0075843848
  O         6.4677566366        6.5839849794       15.9523478793
  O         7.7537182347        4.3035600832        4.3556881069
  O         6.7611214170        2.3598326603        9.7777360712
  O         5.3717808209        4.5928405474       15.8005394137
  O         7.6596178694        0.5037051420       12.4351068246
  O         6.2212654536        3.1658897536        1.4509140980
  O         4.9543812034        5.7833971143        6.8431252592
  O         4.2678749978        6.4457489834       13.0442365505
  O         7.5832756119        1.4021590296        1.6750741464
  O         5.8196034444        3.7438434638        7.1711613859
  O         5.1296403719        3.0688712858       12.8280475957
  O         8.4797003103        3.4504480786        1.3207210845
  O         7.1976550369        5.5477676795        7.0671823664
     120
 i =      208, E =     -2172.4706664305
 Ca        -0.0124447540       -0.3268658114       -0.1369134363
 Ca         2.5236285253        0.0066908488        5.3825208023
 Ca         1.2394968874        2.5261185372       11.7763038584
 Ca        -0.2168259093        0.2673011961        8.5589488280
 Ca         2.9324693036       -0.1622947522       13.7574117820
 Ca         1.2104785564        2.5112868674        3.3015463335
  C        -0.4188958782       -0.0530452026        4.2034367194
  C         2.5217522304        0.1694617423        9.8348374052
  C         1.3554275269        2.0151947248       15.7177894683
  C        -0.2086695267       -0.0658205041       13.4288398382
  C         2.1258603777       -0.0471541439        1.5498612317
  C         1.0879086981        2.1579425941        6.6499651365
  O         0.5646633932       -0.7992721166        4.2059715866
  O         3.7928871151       -0.0740354879        9.7040266044
  O         2.1135949372        0.9618682168       15.6619716219
  O        -0.4488636104        1.2025119348        4.2216167858
  O         2.0639667962        1.3751340012        9.9405443958
  O         1.8254374084        3.2198170068       15.7628383417
  O         3.6852753454        1.9547454320        4.0760847493
  O         1.6681719632       -0.8214582560        9.7702005462
  O         0.0571172571        1.8323323013       15.8107011555
  O         2.8835695341       -2.3884721176       12.7583096969
  O         1.1698073065        0.8066754992        1.7016434267
  O        -0.2713613702        2.5547042813        6.9847357855
  O        -0.5677351722        3.6838932999       12.9154593152
  O         1.8427467848       -1.3357785479        1.5099267800
  O         1.0949385986        0.7578829420        6.8076630438
  O         0.6719751542        0.3144911213       12.7241658206
  O         3.3343866250        0.3241161813        1.2694321003
  O         1.9678157239        2.7774012138        7.5487857319
 Ca         3.7643264916       -1.5775278039        0.0800532770
 Ca         6.6492449126       -1.2722333867        5.7715808622
 Ca         5.8222439009        0.8167143664       11.2023784991
 Ca         3.2581243323       -2.2845960831        8.9281484617
 Ca         7.5547591050       -0.8883213937       14.1498462234
 Ca         5.3552560500        0.9650153359        2.3988531515
  C         3.3175343538       -3.3843536193        3.7548340629
  C         6.4708389158       -1.6259685162        9.1235262010
  C         5.1989965051        0.6585119478       14.9832630550
  C         4.1660384293       -2.5310768368       12.5307319469
  C         7.0032307292       -1.2133870316        0.4910752815
  C         4.9891589150        0.6455576122        6.8795950749
  O         5.6597647302       -3.7452155550        4.2230658395
  O         9.6246171139       -2.8318884945        9.9955122278
  O         7.8395753643       -0.0594774502       16.1576850885
  O         4.0322689229       -0.6321701404        3.7091761646
  O         6.6241135171       -0.4846328544        9.6381406343
  O         5.2505919699        1.9433914226       14.8302890143
  O         8.3022838812       -0.6408684638        4.1787676855
  O         5.6254329076       -2.5009587543        9.5375404723
  O         4.7000799369        0.2265174330       16.1067129997
  O         7.6557549408       -4.0974338406       11.7569802362
  O         5.9069555089       -0.9071994959        1.1672099939
  O         4.1714187984        1.5724506383        6.7033528362
  O         3.8553283333        1.2908557721       12.1114566451
  O         6.7220937757       -4.7161112571        1.4856748102
  O         4.8711722190       -1.8717850057        7.0546352363
  O         4.8907936771       -1.6803099889       11.9707651468
  O         8.1449067760       -1.1946612920        1.0947573551
  O         6.2402788396        0.6704951407        6.9248668569
 Ca        -0.3025934396        3.9782996261       -0.5215038106
 Ca         3.3241432188        4.1983970916        6.0622444927
 Ca         2.7749074988        6.8314731670       11.3949620359
 Ca         0.4857111861        4.0268662391        8.5411142858
 Ca         3.5451148425        4.6736656979       14.2363321522
 Ca         2.0985497961        6.4025633331        2.7206729097
  C        -0.3201784117        5.6621282005        4.1393691636
  C         3.2299035395        4.0891682820       10.6745598187
  C         1.7928224777        6.4291485414       16.4309475100
  C        -0.0773144044        4.8879335120       13.0759017694
  C         3.1447068180        4.0229694523        1.6492140753
  C         2.4312685875        6.6995630401        7.9980572766
  O         1.5134268473        2.5927124733        5.3762113257
  O         4.3786024544        3.5077142800       10.6504486810
  O         2.8618277021        5.9775135708       15.9255588517
  O         0.0571379458        6.9889492853        4.0797934890
  O         3.9340964664        6.9864308599        9.5712107299
  O         2.2605811931        9.7581926837       15.6081408752
  O         3.3268807595        6.4980342457        4.5309524019
  O         2.4998099439        4.0178433933        9.6194353694
  O         0.6088232750        6.1718342236       16.0123419976
  O         2.9733065645        2.6258201310       13.5429892657
  O         0.9266498582        5.1602413612        1.3090644303
  O        -0.7770891315        8.1027771390        6.9922474506
  O         0.3082617876        8.4785252995       13.9816767054
  O         3.5752080165        2.8543310659        1.7290659189
  O         2.1190401555        5.6085252937        7.3536369142
  O         1.0249685714        5.1490931086       13.6078902498
  O         3.7524851292        5.1046211937        1.7408727605
  O         3.1014232190        7.6318533660        7.4289781647
 Ca         4.4600732488        2.4851598243       -0.2912012775
 Ca         7.6199871629        2.6716954649        6.0901493307
 Ca         5.8411304036        5.2698372091       11.6854129464
 Ca         4.1211973800        2.6270358405        8.6824101588
 Ca         7.4222790212        2.3979785282       13.8103785837
 Ca         6.0448578823        5.2352487071        2.6868572822
  C         4.7727656691        2.6238225239        4.2699754133
  C         7.8658407354        3.0126867083        9.8472094992
  C         6.4729482095        5.2811387234       15.8027661760
  C         4.0350604414        2.3570077085       12.8288654978
  C         7.4734171243        2.6450299961        1.4680972023
  C         5.9741003504        5.0735923684        7.0410123787
  O         5.9070174250        1.9815354382        4.4333993345
  O         9.0421132687        2.4154249319        9.7413040145
  O         7.6379461732        4.6902164139       15.6545902949
  O         4.7440168535        3.9326353297        4.2483874551
  O         7.8597597785        4.3271468829       10.0077546953
  O         6.4718958314        6.5858820103       15.9519642969
  O         7.7523404490        4.3073286499        4.3591503686
  O         6.7676728792        2.3599714314        9.7768147259
  O         5.3734886094        4.5942039931       15.8000495598
  O         7.6587594842        0.5050918441       12.4315474306
  O         6.2197216442        3.1656057331        1.4487762852
  O         4.9564851631        5.7859026873        6.8431490753
  O         4.2727922290        6.4485605513       13.0491704019
  O         7.5826055172        1.4033002918        1.6829551651
  O         5.8150388469        3.7431685683        7.1724780544
  O         5.1272210679        3.0718310796       12.8285134252
  O         8.4781316016        3.4501947367        1.3212384805
  O         7.2001737069        5.5413013424        7.0671672764
     120
 i =      209, E =     -2172.4763358352
 Ca        -0.0075775207       -0.3270668869       -0.1338830447
 Ca         2.5109750240        0.0138433552        5.3705230079
 Ca         1.2290271099        2.5267580053       11.7804609264
 Ca        -0.2168486998        0.2716678208        8.5614411901
 Ca         2.9262718647       -0.1699844749       13.7510143561
 Ca         1.1974314766        2.5056031263        3.2994058677
  C        -0.4188809243       -0.0569292780        4.2032957723
  C         2.5214269185        0.1730886292        9.8325463287
  C         1.3559350767        2.0124435201       15.7203749979
  C        -0.2115599337       -0.0655289826       13.4267514030
  C         2.1196850899       -0.0491779268        1.5522256006
  C         1.0856019465        2.1562917539        6.6492612594
  O         0.5672087835       -0.7999358024        4.2042035909
  O         3.7929628345       -0.0664236136        9.6950649570
  O         2.1084196943        0.9545722814       15.6629226461
  O        -0.4601520437        1.1965808729        4.2181289985
  O         2.0581268157        1.3759090124        9.9423155650
  O         1.8321604344        3.2160130890       15.7716699062
  O         3.6893655600        1.9549729976        4.0758370508
  O         1.6733096493       -0.8209865947        9.7718520302
  O         0.0573560626        1.8353559519       15.8097481211
  O         2.8833293352       -2.3897073236       12.7578960134
  O         1.1647325563        0.8064636310        1.7022039132
  O        -0.2716529995        2.5561370548        6.9837579307
  O        -0.5683652885        3.6844535591       12.9168268391
  O         1.8357898386       -1.3377051314        1.5102865724
  O         1.0909403371        0.7522552834        6.8094356727
  O         0.6716897007        0.3133909150       12.7230764079
  O         3.3281295295        0.3203096608        1.2750973588
  O         1.9632898934        2.7759627424        7.5505255455
 Ca         3.7622367683       -1.5762229470        0.0823944790
 Ca         6.6487005691       -1.2694534546        5.7719458068
 Ca         5.8210802189        0.8192893719       11.1986065553
 Ca         3.2582728669       -2.2791426845        8.9203388251
 Ca         7.5563494130       -0.8786434772       14.1555618288
 Ca         5.3473085648        0.9675113413        2.3967040837
  C         3.3176584047       -3.3861994234        3.7494053683
  C         6.4709302470       -1.6265372265        9.1220611698
  C         5.1881149551        0.6564986527       14.9807170716
  C         4.1665461226       -2.5305779283       12.5322901507
  C         7.0067344403       -1.2101514347        0.4912672047
  C         4.9831299604        0.6472641193        6.8755098283
  O         5.6596277742       -3.7536575656        4.2208665874
  O         9.6341012631       -2.8223851858        9.9960517563
  O         7.8430841085       -0.0534834603       16.1689714648
  O         4.0384799792       -0.6323238477        3.7158817815
  O         6.6201031956       -0.4859473067        9.6395173882
  O         5.2553557791        1.9396943050       14.8291719765
  O         8.3039231879       -0.6430420754        4.1833616063
  O         5.6244007253       -2.5021800568        9.5338551630
  O         4.6961978982        0.2292348789       16.1083223839
  O         7.6563873752       -4.0997990664       11.7604878764
  O         5.9083665205       -0.9054143427        1.1676533671
  O         4.1647936830        1.5737827412        6.7004209788
  O         3.8579738359        1.2874298104       12.1150979833
  O         6.7198316572       -4.7202630608        1.4920958485
  O         4.8719236285       -1.8702545424        7.0499377632
  O         4.8919507034       -1.6797164822       11.9737137459
  O         8.1473881561       -1.1962949041        1.0986092201
  O         6.2340374834        0.6719878889        6.9257467533
 Ca        -0.2986519361        3.9788030233       -0.5186955882
 Ca         3.3283356743        4.1950712011        6.0631959683
 Ca         2.7849610569        6.8329476372       11.3910642490
 Ca         0.4854889010        4.0303627733        8.5405154009
 Ca         3.5440756273        4.6739578855       14.2371856253
 Ca         2.0944477045        6.4033300755        2.7218413886
  C        -0.3156103116        5.6585075014        4.1317817188
  C         3.2249987370        4.0854552829       10.6775022334
  C         1.7934299207        6.4330345716       16.4309077923
  C        -0.0774875326        4.8880226114       13.0790311228
  C         3.1435202315        4.0163368809        1.6492390820
  C         2.4339935676        6.7019221493        7.9973424852
  O         1.5169106251        2.5849799689        5.3784592557
  O         4.3766416396        3.5110312907       10.6450482543
  O         2.8607227349        5.9796278779       15.9228743582
  O         0.0627918180        6.9826117133        4.0790638238
  O         3.9401303052        6.9927586135        9.5656780551
  O         2.2762388430        9.7625540450       15.6070904108
  O         3.3322334550        6.4946023421        4.5312372557
  O         2.4956570857        4.0182307587        9.6229588574
  O         0.6068857231        6.1750187465       16.0171911819
  O         2.9699275283        2.6253545177       13.5420216627
  O         0.9305870686        5.1555407819        1.3091450147
  O        -0.7831545233        8.1018676939        6.9793626522
  O         0.3051821076        8.4771359092       13.9838323330
  O         3.5763387837        2.8482960549        1.7248221849
  O         2.1244842847        5.6083419648        7.3546094364
  O         1.0262452063        5.1494899302       13.6085191480
  O         3.7478601939        5.1000628928        1.7407410270
  O         3.1007910296        7.6365953463        7.4270716013
 Ca         4.4623895558        2.4939058121       -0.2977597610
 Ca         7.6176329580        2.6760863929        6.0856750457
 Ca         5.8460906967        5.2696451632       11.6852630794
 Ca         4.1156371476        2.6217781749        8.6849052299
 Ca         7.4231390232        2.4005721553       13.8107780085
 Ca         6.0429389970        5.2361372073        2.6894869147
  C         4.7765279896        2.6237047927        4.2709869656
  C         7.8705676775        3.0161720251        9.8484804355
  C         6.4756093770        5.2827857140       15.8017848866
  C         4.0329849038        2.3574050148       12.8294890618
  C         7.4716876071        2.6445799949        1.4694808091
  C         5.9740315534        5.0729978732        7.0421645815
  O         5.9109183472        1.9817840417        4.4330599352
  O         9.0483984544        2.4210574610        9.7469912256
  O         7.6399449767        4.6917420165       15.6532579153
  O         4.7461898139        3.9323026373        4.2478154272
  O         7.8639143832        4.3311068503       10.0079631329
  O         6.4762547585        6.5878244025       15.9519643524
  O         7.7508474913        4.3113549584        4.3623472424
  O         6.7750576955        2.3604521055        9.7760325934
  O         5.3752468063        4.5955435205       15.7996737777
  O         7.6578000760        0.5066956523       12.4280219022
  O         6.2181650976        3.1653154521        1.4465542101
  O         4.9590966349        5.7885143489        6.8431962803
  O         4.2779693442        6.4518879806       13.0540180808
  O         7.5817455766        1.4044441451        1.6905359471
  O         5.8099383603        3.7422500838        7.1737309302
  O         5.1243768872        3.0751377245       12.8288804035
  O         8.4766717539        3.4498859194        1.3217397092
  O         7.2030592312        5.5344137285        7.0673966636
     120
 i =      210, E =     -2172.4819029999
 Ca        -0.0031423682       -0.3273000826       -0.1310500476
 Ca         2.4988717620        0.0215138679        5.3590140646
 Ca         1.2187903856        2.5276476853       11.7839039922
 Ca        -0.2169606270        0.2761170885        8.5643678730
 Ca         2.9201832351       -0.1776276960       13.7448703608
 Ca         1.1835464802        2.5001848165        3.2968938150
  C        -0.4178988856       -0.0606733453        4.2032754013
  C         2.5209493023        0.1767156577        9.8304005374
  C         1.3568693478        2.0096970910       15.7232176370
  C        -0.2147038632       -0.0655558414       13.4244737484
  C         2.1137228374       -0.0513472785        1.5546734506
  C         1.0834642005        2.1543267593        6.6487269755
  O         0.5710177141       -0.8012797301        4.2023094901
  O         3.7925275369       -0.0582911782        9.6874371427
  O         2.1029515026        0.9463437464       15.6634977294
  O        -0.4714939539        1.1909528487        4.2146328490
  O         2.0524215859        1.3768214173        9.9443250850
  O         1.8385074343        3.2131258470       15.7804336487
  O         3.6928736041        1.9552771219        4.0756680044
  O         1.6784003813       -0.8207872073        9.7733136950
  O         0.0580444728        1.8382349346       15.8089245935
  O         2.8831311489       -2.3908031690       12.7572785010
  O         1.1596630919        0.8056909002        1.7030508435
  O        -0.2723157837        2.5577433175        6.9825394325
  O        -0.5691454389        3.6849677669       12.9182569685
  O         1.8293855665       -1.3394049327        1.5113095532
  O         1.0877319617        0.7472861167        6.8116262195
  O         0.6716755731        0.3121813023       12.7218800417
  O         3.3225818390        0.3165475866        1.2805805825
  O         1.9592641109        2.7747076222        7.5523403406
 Ca         3.7602940035       -1.5749715369        0.0844212962
 Ca         6.6485874762       -1.2669169416        5.7722345553
 Ca         5.8200611112        0.8217081800       11.1949030282
 Ca         3.2585350016       -2.2735714149        8.9121047882
 Ca         7.5577593912       -0.8693468115       14.1614928975
 Ca         5.3398770537        0.9697448415        2.3944174898
  C         3.3177643168       -3.3876853795        3.7444692044
  C         6.4708977713       -1.6270916670        9.1208016157
  C         5.1771551634        0.6547816554       14.9792390728
  C         4.1671224043       -2.5302654309       12.5336906842
  C         7.0100852451       -1.2069539090        0.4915080025
  C         4.9765817912        0.6487045725        6.8712162117
  O         5.6601492059       -3.7614724492        4.2185867965
  O         9.6432067162       -2.8122407399        9.9966704798
  O         7.8466380197       -0.0474726926       16.1794801257
  O         4.0447193163       -0.6331941965        3.7230610925
  O         6.6163221924       -0.4873296154        9.6407664338
  O         5.2603038210        1.9357115884       14.8278412046
  O         8.3041666185       -0.6463242773        4.1880528548
  O         5.6238632457       -2.5033692412        9.5299361881
  O         4.6919791985        0.2319030986       16.1098287538
  O         7.6568521425       -4.1025570727       11.7638752085
  O         5.9099641818       -0.9034582047        1.1682568477
  O         4.1577727866        1.5750517751        6.6972582947
  O         3.8609343974        1.2836703767       12.1188031254
  O         6.7165730444       -4.7241125547        1.4987949124
  O         4.8728760556       -1.8685333528        7.0451275098
  O         4.8930886363       -1.6794027875       11.9761279144
  O         8.1496351755       -1.1976936271        1.1021398047
  O         6.2275713591        0.6739764258        6.9264461452
 Ca        -0.2947376594        3.9793267013       -0.5154182936
 Ca         3.3325231540        4.1916731682        6.0642427373
 Ca         2.7950778466        6.8349511834       11.3873743320
 Ca         0.4854247596        4.0335718571        8.5396735213
 Ca         3.5427628410        4.6743758584       14.2376522715
 Ca         2.0909468821        6.4043358537        2.7233848074
  C        -0.3112068168        5.6547189056        4.1251969278
  C         3.2203105625        4.0818256917       10.6797482938
  C         1.7939949148        6.4371078426       16.4312868767
  C        -0.0776802367        4.8883683098       13.0822065272
  C         3.1420351898        4.0096014792        1.6495348206
  C         2.4364611293        6.7041750954        7.9964812415
  O         1.5203115288        2.5767788548        5.3811762635
  O         4.3753752021        3.5151861698       10.6399258577
  O         2.8592222065        5.9816856805       15.9194001077
  O         0.0671115604        6.9758319885        4.0775329564
  O         3.9463458588        6.9988267582        9.5609490882
  O         2.2919459592        9.7672973829       15.6058235375
  O         3.3377476653        6.4912349816        4.5311194116
  O         2.4909728329        4.0185392099        9.6257881875
  O         0.6048947931        6.1779670658       16.0222438988
  O         2.9667129583        2.6249077857       13.5410681185
  O         0.9342053959        5.1512854030        1.3092671269
  O        -0.7889690260        8.1006156739        6.9659490933
  O         0.3020706022        8.4760973121       13.9857829975
  O         3.5769546496        2.8425763903        1.7205734469
  O         2.1300879622        5.6081650948        7.3555441428
  O         1.0273232913        5.1500466810       13.6090423622
  O         3.7438039156        5.0955435068        1.7407081816
  O         3.0999557722        7.6414324138        7.4251348782
 Ca         4.4651372222        2.5032794517       -0.3044293716
 Ca         7.6151289110        2.6804712730        6.0814289184
 Ca         5.8508673713        5.2692794339       11.6847794229
 Ca         4.1095577425        2.6162004948        8.6871519049
 Ca         7.4240554263        2.4033171559       13.8114472280
 Ca         6.0408321999        5.2367824867        2.6922375999
  C         4.7812056261        2.6234023987        4.2728534813
  C         7.8754509635        3.0198465985        9.8499474079
  C         6.4781620369        5.2842409572       15.8007984429
  C         4.0307745950        2.3576055492       12.8302344574
  C         7.4698814052        2.6443374158        1.4709751964
  C         5.9742546642        5.0720199495        7.0435378037
  O         5.9141621703        1.9824154992        4.4324071065
  O         9.0542836773        2.4270039623        9.7529244421
  O         7.6419236927        4.6932926537       15.6520863273
  O         4.7483671610        3.9320982714        4.2469764860
  O         7.8684228420        4.3353951003       10.0083087057
  O         6.4806573236        6.5896994849       15.9520902676
  O         7.7492932765        4.3156838665        4.3654296210
  O         6.7826951988        2.3610495037        9.7755939213
  O         5.3767350292        4.5966758994       15.7993799062
  O         7.6567096260        0.5085493613       12.4246331773
  O         6.2165766899        3.1651314564        1.4443543831
  O         4.9620149909        5.7908783439        6.8431078372
  O         4.2831925812        6.4556706136       13.0585588419
  O         7.5805676973        1.4056171133        1.6982087300
  O         5.8044156439        3.7410361544        7.1749380427
  O         5.1212242168        3.0787493972       12.8291735045
  O         8.4751602940        3.4495227160        1.3221716592
  O         7.2059226201        5.5271758225        7.0678779667
     120
 i =      211, E =     -2172.4876437231
 Ca         0.0007837385       -0.3274420882       -0.1283599853
 Ca         2.4874405312        0.0296675994        5.3479759626
 Ca         1.2089212047        2.5290300328       11.7867517941
 Ca        -0.2171749059        0.2804773327        8.5677699177
 Ca         2.9145466094       -0.1852890657       13.7387989257
 Ca         1.1688218601        2.4949731590        3.2938205981
  C        -0.4159619121       -0.0641905337        4.2032056455
  C         2.5201951205        0.1803602703        9.8284683383
  C         1.3582519964        2.0069758675       15.7262201166
  C        -0.2179506061       -0.0658615334       13.4220958875
  C         2.1082104378       -0.0538276484        1.5572654872
  C         1.0815869073        2.1522916972        6.6484613119
  O         0.5760036098       -0.8032505221        4.1999367312
  O         3.7913589840       -0.0493599347        9.6802546566
  O         2.0973158055        0.9380093772       15.6629258545
  O        -0.4832171557        1.1854495217        4.2110843937
  O         2.0470786071        1.3779198931        9.9465834193
  O         1.8444875076        3.2121244481       15.7897519812
  O         3.6960125613        1.9557340101        4.0756485149
  O         1.6833336709       -0.8207997907        9.7746408084
  O         0.0592804240        1.8410680321       15.8082389232
  O         2.8829652200       -2.3918192240       12.7565214690
  O         1.1545156700        0.8042617405        1.7042405587
  O        -0.2732407464        2.5592661606        6.9810221717
  O        -0.5700440281        3.6854764592       12.9197756743
  O         1.8231528537       -1.3409774654        1.5133958975
  O         1.0854273785        0.7432522376        6.8139505805
  O         0.6715261150        0.3108038707       12.7204969604
  O         3.3177555724        0.3130442642        1.2858021202
  O         1.9553698496        2.7736243986        7.5542100072
 Ca         3.7585757423       -1.5737924219        0.0862728777
 Ca         6.6489814862       -1.2648821090        5.7723015398
 Ca         5.8190442732        0.8238567638       11.1914121718
 Ca         3.2590463503       -2.2679539818        8.9034964206
 Ca         7.5588251524       -0.8607655609       14.1674202324
 Ca         5.3327092775        0.9711894473        2.3924097638
  C         3.3179963488       -3.3890702490        3.7404147332
  C         6.4708132555       -1.6274621831        9.1194568514
  C         5.1663393481        0.6530851722       14.9786936225
  C         4.1676568435       -2.5301807761       12.5348164688
  C         7.0132176777       -1.2038615273        0.4919050675
  C         4.9695326290        0.6500084653        6.8666912571
  O         5.6615631175       -3.7684742702        4.2164711508
  O         9.6511246111       -2.8020278381        9.9973892684
  O         7.8501609011       -0.0415009847       16.1890745137
  O         4.0506087382       -0.6347197285        3.7300151281
  O         6.6128727039       -0.4885311064        9.6420786933
  O         5.2655040418        1.9314730946       14.8269414643
  O         8.3034305402       -0.6507925290        4.1931068469
  O         5.6238690697       -2.5046452216        9.5256749426
  O         4.6876195811        0.2343280595       16.1113497972
  O         7.6572824461       -4.1055159661       11.7669956300
  O         5.9117565138       -0.9012720271        1.1688528913
  O         4.1504040089        1.5764826176        6.6935187234
  O         3.8643730545        1.2795447273       12.1228744855
  O         6.7128240831       -4.7276257213        1.5061102683
  O         4.8743207667       -1.8663111013        7.0400609416
  O         4.8938144547       -1.6796992364       11.9777561019
  O         8.1516267540       -1.1989701687        1.1053296048
  O         6.2207139170        0.6764291038        6.9270628555
 Ca        -0.2907900709        3.9799695507       -0.5115290735
 Ca         3.3363298414        4.1882060060        6.0649963154
 Ca         2.8049229090        6.8377008013       11.3841291317
 Ca         0.4855873925        4.0366105708        8.5384815564
 Ca         3.5410295941        4.6748431350       14.2376051567
 Ca         2.0878229321        6.4057953775        2.7253358307
  C        -0.3067940755        5.6506351973        4.1192368443
  C         3.2159745618        4.0785730321       10.6811992084
  C         1.7945085274        6.4411525013       16.4318899483
  C        -0.0780360782        4.8888754351       13.0856042518
  C         3.1402398442        4.0033869700        1.6498800978
  C         2.4387105183        6.7060951187        7.9955244129
  O         1.5230365452        2.5683048584        5.3839363990
  O         4.3747376323        3.5200893727       10.6347759250
  O         2.8572615282        5.9836905122       15.9151265875
  O         0.0707878573        6.9690969582        4.0751217585
  O         3.9523914239        7.0045422735        9.5569970758
  O         2.3077173860        9.7721221819       15.6041568656
  O         3.3435541480        6.4879596634        4.5302290155
  O         2.4860358016        4.0191127620        9.6281949648
  O         0.6030000989        6.1808758566       16.0275369774
  O         2.9634487404        2.6246725940       13.5397632067
  O         0.9373035649        5.1477827282        1.3094051745
  O        -0.7943760942        8.0999692620        6.9520215458
  O         0.2986568140        8.4755307141       13.9874991781
  O         3.5770089319        2.8373064362        1.7162747291
  O         2.1358395622        5.6078888591        7.3562343647
  O         1.0280013030        5.1507901236       13.6096120666
  O         3.7401937485        5.0911236378        1.7405912007
  O         3.0986996479        7.6462094859        7.4233200719
 Ca         4.4681292074        2.5135393246       -0.3112858910
 Ca         7.6122352617        2.6848567004        6.0772103638
 Ca         5.8555130615        5.2687752601       11.6840177566
 Ca         4.1031678450        2.6101004550        8.6892512736
 Ca         7.4251048696        2.4061773693       13.8123229494
 Ca         6.0382262895        5.2370451598        2.6952131128
  C         4.7858805190        2.6232990481        4.2746370339
  C         7.8802505788        3.0238405373        9.8516943843
  C         6.4805037631        5.2854992788       15.7998467514
  C         4.0287082878        2.3575502012       12.8309368178
  C         7.4679435408        2.6442554301        1.4725278180
  C         5.9746342793        5.0706612802        7.0451653716
  O         5.9172021469        1.9832312160        4.4317139487
  O         9.0596843759        2.4331638601        9.7589576951
  O         7.6439263326        4.6948303849       15.6512202443
  O         4.7504995107        3.9319612407        4.2458413153
  O         7.8730692863        4.3402218580       10.0089079395
  O         6.4849510477        6.5913580600       15.9520532101
  O         7.7478686534        4.3203807988        4.3683173538
  O         6.7900507323        2.3616564250        9.7754143509
  O         5.3779246332        4.5975510344       15.7991282097
  O         7.6554846428        0.5108059602       12.4216317442
  O         6.2149603014        3.1651131296        1.4420714430
  O         4.9652451057        5.7929101517        6.8430818600
  O         4.2883113165        6.4597503309       13.0629255525
  O         7.5792591281        1.4069675508        1.7063775983
  O         5.7985992676        3.7397465145        7.1761421098
  O         5.1178664563        3.0828147966       12.8294406020
  O         8.4734474166        3.4493427173        1.3226546954
  O         7.2087722303        5.5194516828        7.0689046003
     120
 i =      212, E =     -2172.4933743071
 Ca         0.0043432780       -0.3275428688       -0.1262060889
 Ca         2.4766592104        0.0380556484        5.3374792801
 Ca         1.1994509342        2.5307207774       11.7892601285
 Ca        -0.2172100252        0.2849812990        8.5715289635
 Ca         2.9094295111       -0.1927970411       13.7328187024
 Ca         1.1536893865        2.4901250993        3.2907956743
  C        -0.4141755822       -0.0671201104        4.2030163157
  C         2.5190548803        0.1838960741        9.8265913115
  C         1.3599879143        2.0043900987       15.7294040713
  C        -0.2213851320       -0.0665012575       13.4198573251
  C         2.1030140340       -0.0568145538        1.5603311391
  C         1.0796495809        2.1500975892        6.6480945732
  O         0.5809040108       -0.8055319665        4.1974184029
  O         3.7900442357       -0.0397049361        9.6723014547
  O         2.0918663742        0.9299843956       15.6618558193
  O        -0.4952719715        1.1802174332        4.2076170375
  O         2.0419511488        1.3791543936        9.9491051198
  O         1.8508398740        3.2104839286       15.8000502816
  O         3.6989841383        1.9562764384        4.0755666654
  O         1.6878974357       -0.8210478928        9.7759091289
  O         0.0608181271        1.8437861224       15.8077072275
  O         2.8829318763       -2.3928910545       12.7554479331
  O         1.1493625457        0.8023615663        1.7059372433
  O        -0.2742901816        2.5603502384        6.9795593532
  O        -0.5710681110        3.6860336339       12.9216471671
  O         1.8162558194       -1.3426751464        1.5160210788
  O         1.0835849550        0.7398399470        6.8155478901
  O         0.6712354590        0.3093869234       12.7188801389
  O         3.3131094488        0.3094642998        1.2911130234
  O         1.9511071754        2.7722174514        7.5560905525
 Ca         3.7570000174       -1.5725184664        0.0877668132
 Ca         6.6498957198       -1.2631368186        5.7722215757
 Ca         5.8182125455        0.8258596086       11.1882832972
 Ca         3.2598842364       -2.2627015681        8.8949828591
 Ca         7.5596347433       -0.8527581988       14.1731560015
 Ca         5.3259567542        0.9723288895        2.3902327677
  C         3.3181658360       -3.3896797639        3.7365223904
  C         6.4710172551       -1.6279080461        9.1182773858
  C         5.1560105538        0.6515456943       14.9790312648
  C         4.1681266077       -2.5303541488       12.5354770138
  C         7.0162727401       -1.2010466275        0.4923483099
  C         4.9619458658        0.6510216545        6.8621418600
  O         5.6639644641       -3.7751752565        4.2147883673
  O         9.6586092321       -2.7922178884        9.9985143731
  O         7.8538896933       -0.0355200755       16.1981699036
  O         4.0560833278       -0.6372543234        3.7362647768
  O         6.6097498446       -0.4897624572        9.6430694178
  O         5.2708703266        1.9274584970       14.8262368588
  O         8.3022241153       -0.6560212700        4.1982145523
  O         5.6242432687       -2.5059204575        9.5211093359
  O         4.6834827959        0.2368401827       16.1128551045
  O         7.6578034056       -4.1087404698       11.7697824306
  O         5.9138509404       -0.8990681826        1.1693958125
  O         4.1429146183        1.5781536390        6.6894658859
  O         3.8681165775        1.2752779795       12.1270277541
  O         6.7093479198       -4.7322754801        1.5151171151
  O         4.8760106629       -1.8633605224        7.0345968371
  O         4.8942361486       -1.6811002505       11.9778688247
  O         8.1535454540       -1.1999928680        1.1081322804
  O         6.2133206990        0.6789254381        6.9276949134
 Ca        -0.2870096304        3.9808276271       -0.5076085575
 Ca         3.3401042273        4.1847493678        6.0658942738
 Ca         2.8143846588        6.8406208722       11.3812684770
 Ca         0.4860330101        4.0391606672        8.5373445679
 Ca         3.5389702345        4.6754534472       14.2370250862
 Ca         2.0853387416        6.4073491023        2.7272800819
  C        -0.3022110026        5.6462725439        4.1140355146
  C         3.2121448755        4.0754723942       10.6820104090
  C         1.7948866562        6.4453076428       16.4327408971
  C        -0.0786162970        4.8895177564       13.0894096836
  C         3.1380416498        3.9972439459        1.6502431681
  C         2.4407547574        6.7081525490        7.9943695890
  O         1.5247905635        2.5592837741        5.3868836632
  O         4.3749818347        3.5253050224       10.6299405813
  O         2.8546738364        5.9856254038       15.9102864049
  O         0.0735650762        6.9623531583        4.0720481716
  O         3.9578068142        7.0096783863        9.5535281207
  O         2.3233431054        9.7765644774       15.6023220863
  O         3.3488290816        6.4845381965        4.5286960116
  O         2.4814717059        4.0198442335        9.6298829230
  O         0.6010388460        6.1836821495       16.0330202396
  O         2.9602457883        2.6245366866       13.5382706322
  O         0.9400179895        5.1444792538        1.3097306052
  O        -0.7999209878        8.0995938561        6.9378488359
  O         0.2947979851        8.4750446516       13.9894314165
  O         3.5769575872        2.8324195992        1.7120928467
  O         2.1414392773        5.6078908422        7.3566293532
  O         1.0277994989        5.1518581414       13.6111713232
  O         3.7364726069        5.0867608525        1.7404367564
  O         3.0974225272        7.6509017086        7.4216254926
 Ca         4.4711626327        2.5243586366       -0.3182773661
 Ca         7.6091332266        2.6890617658        6.0737915421
 Ca         5.8598395478        5.2682996064       11.6831822370
 Ca         4.0964488710        2.6035557253        8.6913191357
 Ca         7.4262442936        2.4089486018       13.8131845281
 Ca         6.0352586098        5.2368500400        2.6979091892
  C         4.7901819909        2.6234845101        4.2760321523
  C         7.8851351986        3.0280739742        9.8535654408
  C         6.4827961672        5.2865681629       15.7989910107
  C         4.0267377073        2.3574008556       12.8316784237
  C         7.4659916228        2.6444841469        1.4742273389
  C         5.9751050343        5.0687547484        7.0468151691
  O         5.9199762737        1.9841591135        4.4307454571
  O         9.0653634876        2.4396662365        9.7650938314
  O         7.6459642028        4.6963115699       15.6507093623
  O         4.7526837641        3.9318118564        4.2447643885
  O         7.8775490215        4.3450382874       10.0096962826
  O         6.4892921167        6.5926896387       15.9520644308
  O         7.7465185345        4.3250088904        4.3710883787
  O         6.7972234104        2.3622994303        9.7754280984
  O         5.3789280143        4.5984069117       15.7988914727
  O         7.6543293855        0.5134048242       12.4188930166
  O         6.2133119990        3.1652452232        1.4399596736
  O         4.9685185299        5.7945118472        6.8428868195
  O         4.2929865496        6.4641575883       13.0671553191
  O         7.5779338057        1.4085785791        1.7149809264
  O         5.7928319730        3.7383415738        7.1773326114
  O         5.1142904866        3.0869433686       12.8296590267
  O         8.4719545399        3.4493909145        1.3230096277
  O         7.2113130374        5.5115395151        7.0700865126
     120
 i =      213, E =     -2172.4989155489
 Ca         0.0072062636       -0.3276276878       -0.1245237869
 Ca         2.4669984592        0.0466960469        5.3277489779
 Ca         1.1906801106        2.5330240341       11.7911765289
 Ca        -0.2174082396        0.2894080079        8.5757483368
 Ca         2.9053087031       -0.1999386050       13.7269331174
 Ca         1.1377803249        2.4857890860        3.2874445562
  C        -0.4117922701       -0.0691790282        4.2027621241
  C         2.5174422341        0.1872905180        9.8246496132
  C         1.3620865171        2.0014626475       15.7328400346
  C        -0.2251052468       -0.0676028625       13.4179768730
  C         2.0989273212       -0.0602576417        1.5636496774
  C         1.0776229757        2.1476937744        6.6480460832
  O         0.5861683147       -0.8080303286        4.1952142879
  O         3.7892678333       -0.0302485338        9.6632198838
  O         2.0870251876        0.9228084687       15.6607167482
  O        -0.5075007085        1.1756356071        4.2046210236
  O         2.0366402244        1.3806539081        9.9521323455
  O         1.8567294444        3.2062317990       15.8097154271
  O         3.7020866107        1.9569024079        4.0749942917
  O         1.6919601029       -0.8215695816        9.7769674135
  O         0.0626399256        1.8464252667       15.8074537912
  O         2.8829816225       -2.3943975406       12.7543218708
  O         1.1440595822        0.8000819849        1.7080911219
  O        -0.2756656879        2.5612702542        6.9780690989
  O        -0.5725116102        3.6868418398       12.9239281134
  O         1.8086713472       -1.3447337289        1.5193040263
  O         1.0824238808        0.7369976699        6.8160907260
  O         0.6704030213        0.3073751787       12.7175227812
  O         3.3084562475        0.3054213429        1.2967394542
  O         1.9466976198        2.7706337182        7.5582009469
 Ca         3.7556263834       -1.5709306291        0.0890740735
 Ca         6.6511328809       -1.2615684085        5.7721585198
 Ca         5.8177553790        0.8277191359       11.1855375154
 Ca         3.2606981706       -2.2577612096        8.8866757124
 Ca         7.5600862988       -0.8452197702       14.1787170500
 Ca         5.3198051010        0.9727788039        2.3881775049
  C         3.3185654739       -3.3902509408        3.7332987454
  C         6.4711837742       -1.6282612756        9.1168363741
  C         5.1465547142        0.6505045170       14.9799855954
  C         4.1682214849       -2.5307664198       12.5354072961
  C         7.0189190529       -1.1978933427        0.4925743722
  C         4.9538561578        0.6516337462        6.8576597319
  O         5.6675612487       -3.7821001083        4.2133753730
  O         9.6662470980       -2.7832253853       10.0000908524
  O         7.8581149759       -0.0297356825       16.2067475011
  O         4.0614039247       -0.6405747536        3.7408267076
  O         6.6070182005       -0.4908959857        9.6442981366
  O         5.2761372987        1.9236196179       14.8257150020
  O         8.3002660176       -0.6623088723        4.2033065834
  O         5.6245588947       -2.5071873036        9.5162368794
  O         4.6799115349        0.2392876927       16.1147223502
  O         7.6579817307       -4.1121637726       11.7718615129
  O         5.9162436389       -0.8963578656        1.1699095342
  O         4.1352910323        1.5800137110        6.6845273526
  O         3.8721135515        1.2706588190       12.1310714891
  O         6.7068937883       -4.7379573342        1.5237838681
  O         4.8772930662       -1.8597415528        7.0288070441
  O         4.8938826198       -1.6836480604       11.9763426788
  O         8.1551201519       -1.2005527149        1.1101301409
  O         6.2051323762        0.6808866106        6.9278140631
 Ca        -0.2836313664        3.9815829493       -0.5036227105
 Ca         3.3434047578        4.1811680087        6.0667571832
 Ca         2.8237596765        6.8440388096       11.3788682305
 Ca         0.4870022284        4.0411674969        8.5358849935
 Ca         3.5366897131        4.6763316937       14.2356309120
 Ca         2.0836539770        6.4087964710        2.7294495248
  C        -0.2978782878        5.6419443511        4.1096823200
  C         3.2096564947        4.0727693642       10.6814653373
  C         1.7954457688        6.4488105010       16.4338399320
  C        -0.0793885937        4.8900378221       13.0932840951
  C         3.1353661507        3.9911526597        1.6509848265
  C         2.4427327689        6.7105628176        7.9933546185
  O         1.5258352622        2.5492911917        5.3900030956
  O         4.3759348053        3.5308538318       10.6256247924
  O         2.8519252806        5.9875764090       15.9050149794
  O         0.0758097685        6.9552767795        4.0679621218
  O         3.9631772650        7.0143155496        9.5508090120
  O         2.3388543872        9.7806656749       15.6002066133
  O         3.3534335874        6.4800645435        4.5265498569
  O         2.4776186876        4.0208276444        9.6315334070
  O         0.5994979602        6.1862266788       16.0387652079
  O         2.9573099680        2.6241947112       13.5364424656
  O         0.9423529773        5.1413556976        1.3102003805
  O        -0.8056382650        8.0993872724        6.9239296754
  O         0.2909297649        8.4732996124       13.9928108860
  O         3.5767666553        2.8276249697        1.7081293467
  O         2.1472689405        5.6080629778        7.3568459964
  O         1.0263733642        5.1531633141       13.6135857345
  O         3.7322933158        5.0827291794        1.7414282559
  O         3.0962885084        7.6550579721        7.4199219235
 Ca         4.4744755528        2.5360961692       -0.3254624460
 Ca         7.6058123834        2.6931026022        6.0710591507
 Ca         5.8638123389        5.2679522804       11.6822421091
 Ca         4.0893830038        2.5963873920        8.6933617061
 Ca         7.4277036823        2.4115764629       13.8138977344
 Ca         6.0316972945        5.2362830551        2.7005786548
  C         4.7944561468        2.6240163465        4.2769811454
  C         7.8900458434        3.0326032453        9.8556463576
  C         6.4851759279        5.2876235030       15.7982767440
  C         4.0249372938        2.3569065288       12.8322823173
  C         7.4641463948        2.6450908847        1.4760577685
  C         5.9755970964        5.0663137048        7.0487897519
  O         5.9228654789        1.9851609776        4.4298107186
  O         9.0713947183        2.4463483735        9.7721330116
  O         7.6481890823        4.6976460925       15.6504968076
  O         4.7550064075        3.9318943347        4.2434056723
  O         7.8812657304        4.3496809457       10.0107014038
  O         6.4933722391        6.5936805808       15.9516554966
  O         7.7453600494        4.3295416759        4.3733502092
  O         6.8041839731        2.3632487566        9.7755612310
  O         5.3799744337        4.5993532921       15.7987157909
  O         7.6532461371        0.5164334871       12.4166325815
  O         6.2117688111        3.1656092224        1.4378329412
  O         4.9720607893        5.7957751967        6.8427601527
  O         4.2969841553        6.4690843263       13.0712165945
  O         7.5768425901        1.4106587300        1.7239279269
  O         5.7871286215        3.7370219318        7.1785405424
  O         5.1100452516        3.0909469954       12.8299441769
  O         8.4708986845        3.4495034190        1.3232935571
  O         7.2135792023        5.5030837444        7.0716233274
     120
 i =      214, E =     -2172.5041136516
 Ca         0.0096517147       -0.3279315635       -0.1235809273
 Ca         2.4586238758        0.0557430536        5.3188987088
 Ca         1.1821436877        2.5352431094       11.7925235900
 Ca        -0.2176042758        0.2943516494        8.5800624736
 Ca         2.9012872070       -0.2065848236       13.7214866701
 Ca         1.1215688060        2.4823759939        3.2850087482
  C        -0.4105603960       -0.0706060204        4.2024828761
  C         2.5156840196        0.1904746179        9.8227655708
  C         1.3641466106        1.9978966888       15.7363346899
  C        -0.2290301094       -0.0692216766       13.4166238020
  C         2.0947920056       -0.0624263672        1.5669260972
  C         1.0753896296        2.1447479251        6.6482706773
  O         0.5907351352       -0.8106171871        4.1931798644
  O         3.7893030462       -0.0209269088        9.6535394559
  O         2.0825423259        0.9159103123       15.6598696969
  O        -0.5194480613        1.1721785018        4.2019633432
  O         2.0308678178        1.3821937138        9.9560755184
  O         1.8624359180        3.2009521730       15.8186743543
  O         3.7052438762        1.9574533695        4.0743314162
  O         1.6955873098       -0.8222353476        9.7777721756
  O         0.0644108605        1.8489590763       15.8076192056
  O         2.8830508437       -2.3960958276       12.7531229156
  O         1.1387783194        0.7975857229        1.7108312484
  O        -0.2776225772        2.5618384525        6.9767152525
  O        -0.5741219133        3.6875664889       12.9265066031
  O         1.8003971207       -1.3472157991        1.5220134173
  O         1.0813293247        0.7346137496        6.8159806102
  O         0.6696305252        0.3050228552       12.7166481891
  O         3.3033332110        0.3008770940        1.3026874916
  O         1.9426999477        2.7690439125        7.5598447101
 Ca         3.7542301335       -1.5691293265        0.0899934388
 Ca         6.6525736531       -1.2595318998        5.7722743062
 Ca         5.8182358560        0.8297372916       11.1829761202
 Ca         3.2613328878       -2.2532054006        8.8788437461
 Ca         7.5606983048       -0.8373637862       14.1843811631
 Ca         5.3144191633        0.9736582012        2.3856504696
  C         3.3190165107       -3.3908286856        3.7298096702
  C         6.4712090243       -1.6281397190        9.1148397496
  C         5.1377855010        0.6499047905       14.9814664519
  C         4.1680929033       -2.5316268125       12.5349935544
  C         7.0211453237       -1.1945749409        0.4925294815
  C         4.9451405972        0.6519376474        6.8527266669
  O         5.6710899657       -3.7893748612        4.2113723252
  O         9.6743456017       -2.7749383259       10.0019761765
  O         7.8627618715       -0.0235966286       16.2158554119
  O         4.0673376651       -0.6450498041        3.7439967107
  O         6.6050419761       -0.4915060439        9.6453235323
  O         5.2811030497        1.9199216840       14.8242748802
  O         8.2980862446       -0.6692375546        4.2081840741
  O         5.6248817450       -2.5081237182        9.5109328599
  O         4.6768017948        0.2421717722       16.1167888543
  O         7.6581102269       -4.1158009723       11.7735078754
  O         5.9189161883       -0.8931138723        1.1705965327
  O         4.1279148453        1.5815702212        6.6791591921
  O         3.8756154624        1.2662286165       12.1345907737
  O         6.7050043314       -4.7436679443        1.5310462758
  O         4.8781662259       -1.8556515435        7.0229626038
  O         4.8931923162       -1.6863434709       11.9739547243
  O         8.1566417025       -1.2003868007        1.1113258180
  O         6.1964354329        0.6820329690        6.9274040819
 Ca        -0.2807850194        3.9820324357       -0.5000192648
 Ca         3.3467962175        4.1774956678        6.0680761038
 Ca         2.8336789334        6.8473538394       11.3765573339
 Ca         0.4879914892        4.0422778483        8.5342344295
 Ca         3.5346504761        4.6777321499       14.2334443927
 Ca         2.0833836226        6.4095450642        2.7312495950
  C        -0.2944999966        5.6377490869        4.1067161902
  C         3.2081302823        4.0697297667       10.6804707019
  C         1.7956962210        6.4518899418       16.4353436923
  C        -0.0803685652        4.8906662736       13.0971378794
  C         3.1322884839        3.9849514590        1.6522921204
  C         2.4447290708        6.7122604761        7.9929194886
  O         1.5267597851        2.5379566229        5.3932619887
  O         4.3776068083        3.5366310105       10.6227532934
  O         2.8488820406        5.9894852814       15.8995761513
  O         0.0775064063        6.9482633821        4.0634806302
  O         3.9685714233        7.0185410095        9.5480714275
  O         2.3549608584        9.7852228455       15.5979533721
  O         3.3572609660        6.4747309415        4.5239933948
  O         2.4744302765        4.0215334890        9.6326677947
  O         0.5980468695        6.1883360201       16.0445985861
  O         2.9548812884        2.6234410143       13.5347269869
  O         0.9443252925        5.1375595835        1.3108442517
  O        -0.8112204819        8.0993746554        6.9108046463
  O         0.2860448624        8.4720591132       13.9966089371
  O         3.5767804427        2.8227402953        1.7040685094
  O         2.1530235110        5.6082948598        7.3564829018
  O         1.0243996020        5.1543788687       13.6167554036
  O         3.7278413274        5.0787542349        1.7428002420
  O         3.0952873325        7.6588669747        7.4185951072
 Ca         4.4781945886        2.5479789529       -0.3326562152
 Ca         7.6029319938        2.6969621870        6.0696235673
 Ca         5.8674379057        5.2676951349       11.6811566859
 Ca         4.0816097750        2.5890223368        8.6951599514
 Ca         7.4293178905        2.4140517933       13.8145077015
 Ca         6.0279589726        5.2357209277        2.7027251336
  C         4.7984374467        2.6247975636        4.2774152552
  C         7.8952244069        3.0375329680        9.8578644767
  C         6.4879933100        5.2888558636       15.7976668294
  C         4.0227923856        2.3557846662       12.8327363837
  C         7.4626395603        2.6459962275        1.4782183629
  C         5.9761852705        5.0634572338        7.0506333082
  O         5.9255494642        1.9859831392        4.4288813470
  O         9.0780689179        2.4529839083        9.7791365004
  O         7.6508362657        4.6989905635       15.6502821037
  O         4.7577245033        3.9320273270        4.2422471065
  O         7.8844291880        4.3542730136       10.0115255693
  O         6.4973512582        6.5944647162       15.9511426642
  O         7.7443069375        4.3341953705        4.3754609597
  O         6.8112178224        2.3648535963        9.7759549856
  O         5.3814899099        4.6007159057       15.7986276996
  O         7.6522129277        0.5193677503       12.4144985799
  O         6.2104105005        3.1659822351        1.4358496251
  O         4.9757249844        5.7968223543        6.8424844435
  O         4.2996622632        6.4748388262       13.0750428902
  O         7.5759850404        1.4130301688        1.7331409191
  O         5.7816660401        3.7359905027        7.1798835574
  O         5.1048137070        3.0946550593       12.8302623391
  O         8.4701274778        3.4496233681        1.3234305764
  O         7.2157662093        5.4942885218        7.0729531801
     120
 i =      215, E =     -2172.5090847904
 Ca         0.0119780651       -0.3281673361       -0.1226418477
 Ca         2.4518183130        0.0647165812        5.3102072394
 Ca         1.1740555349        2.5377586604       11.7934261861
 Ca        -0.2178967271        0.2993558991        8.5843109130
 Ca         2.8975321538       -0.2128836564       13.7162848480
 Ca         1.1048526550        2.4795103764        3.2828263585
  C        -0.4092155871       -0.0722499667        4.2024485277
  C         2.5140109535        0.1935383252        9.8208840732
  C         1.3662323387        1.9941228362       15.7398296156
  C        -0.2323559152       -0.0708323694       13.4161951100
  C         2.0891701545       -0.0644802052        1.5705096584
  C         1.0733273060        2.1415904798        6.6492676027
  O         0.5947351256       -0.8128954793        4.1910324533
  O         3.7896859795       -0.0112794267        9.6432005584
  O         2.0787507323        0.9094506428       15.6599836173
  O        -0.5319485401        1.1692974410        4.1994891260
  O         2.0249161913        1.3834563041        9.9603932199
  O         1.8680861872        3.1950030314       15.8269532156
  O         3.7084435500        1.9578036132        4.0737918756
  O         1.6988258019       -0.8227237268        9.7785425382
  O         0.0661736457        1.8515672516       15.8078774254
  O         2.8834114412       -2.3979471259       12.7520998597
  O         1.1336100320        0.7955647554        1.7139882446
  O        -0.2793993384        2.5617508976        6.9753763339
  O        -0.5756338149        3.6884720800       12.9292410050
  O         1.7918564774       -1.3498688769        1.5239033889
  O         1.0804013395        0.7325635717        6.8157784326
  O         0.6682218463        0.3019935052       12.7160540016
  O         3.2977421032        0.2961635700        1.3085067472
  O         1.9387094515        2.7678635352        7.5614293968
 Ca         3.7530109738       -1.5672088376        0.0912141705
 Ca         6.6538680952       -1.2575300104        5.7721105579
 Ca         5.8187950893        0.8319035801       11.1804292480
 Ca         3.2619545858       -2.2488776414        8.8712899153
 Ca         7.5608851700       -0.8296633008       14.1899000186
 Ca         5.3094878586        0.9740445898        2.3835938293
  C         3.3193806101       -3.3921124951        3.7270850672
  C         6.4712769240       -1.6279939836        9.1129363263
  C         5.1300555721        0.6495771642       14.9834947441
  C         4.1682593978       -2.5324785494       12.5344814442
  C         7.0230791621       -1.1913522772        0.4926936117
  C         4.9364889863        0.6520434874        6.8477724999
  O         5.6737725709       -3.7956223915        4.2086844882
  O         9.6825669101       -2.7668304811       10.0038365363
  O         7.8677905020       -0.0173324365       16.2247931941
  O         4.0735999297       -0.6501947269        3.7464014958
  O         6.6036012948       -0.4923193125        9.6463747019
  O         5.2856527982        1.9162047378       14.8228822574
  O         8.2959185203       -0.6762548772        4.2126475380
  O         5.6252681751       -2.5089562968        9.5057030227
  O         4.6742481556        0.2448044092       16.1189714873
  O         7.6572076739       -4.1181988831       11.7749712630
  O         5.9218445652       -0.8894139736        1.1713162285
  O         4.1209430362        1.5825946604        6.6730657704
  O         3.8787894274        1.2620006600       12.1382401419
  O         6.7029209590       -4.7492952548        1.5374262834
  O         4.8786723304       -1.8510931907        7.0174427152
  O         4.8918828474       -1.6886220463       11.9709814892
  O         8.1582977005       -1.2001906090        1.1119614682
  O         6.1874128806        0.6823781089        6.9265022845
 Ca        -0.2782055493        3.9825336768       -0.4965241134
 Ca         3.3497058106        4.1736662951        6.0689252237
 Ca         2.8435313154        6.8506815988       11.3746752008
 Ca         0.4890030142        4.0433619165        8.5319632525
 Ca         3.5325859559        4.6791356649       14.2307611241
 Ca         2.0834799012        6.4101957600        2.7332026802
  C        -0.2920189320        5.6338388508        4.1039242741
  C         3.2079764324        4.0676141428       10.6784995006
  C         1.7957956033        6.4544249606       16.4367195393
  C        -0.0810271512        4.8915053684       13.1007881252
  C         3.1293362068        3.9789211346        1.6539552409
  C         2.4465256383        6.7140699633        7.9923370621
  O         1.5281951330        2.5269451755        5.3967686327
  O         4.3796225942        3.5425630073       10.6200323894
  O         2.8455591852        5.9916256265       15.8943372357
  O         0.0812657807        6.9421025617        4.0587889458
  O         3.9738800642        7.0225147670        9.5460135781
  O         2.3707666602        9.7906062173       15.5955617882
  O         3.3608973063        6.4683527000        4.5210959731
  O         2.4714754446        4.0224000271        9.6342842033
  O         0.5968511134        6.1902519746       16.0503812351
  O         2.9524189787        2.6222140133       13.5331191075
  O         0.9457994118        5.1337632557        1.3112471511
  O        -0.8172064304        8.0997680313        6.8980493918
  O         0.2804175098        8.4697117997       14.0013458866
  O         3.5767847783        2.8174936060        1.6992019205
  O         2.1589258501        5.6088615404        7.3560607955
  O         1.0221817845        5.1549589910       13.6204132047
  O         3.7226614196        5.0749211419        1.7444856249
  O         3.0939225925        7.6624344026        7.4176669652
 Ca         4.4820921543        2.5607088024       -0.3396406139
 Ca         7.5997373286        2.7006113407        6.0685370313
 Ca         5.8710898489        5.2674121185       11.6799683634
 Ca         4.0737324081        2.5810410019        8.6967508096
 Ca         7.4312339203        2.4165604907       13.8150077883
 Ca         6.0240790399        5.2351313497        2.7052654966
  C         4.8020325111        2.6252958447        4.2773477835
  C         7.9002763395        3.0425670622        9.8603186848
  C         6.4910916387        5.2902971340       15.7971127673
  C         4.0207109646        2.3542822361       12.8330446152
  C         7.4613623034        2.6471324919        1.4804559212
  C         5.9766570834        5.0604477499        7.0526474271
  O         5.9287022421        1.9869453502        4.4282988987
  O         9.0849892519        2.4593572445        9.7865433021
  O         7.6535446103        4.7000589685       15.6498984806
  O         4.7605440170        3.9323281668        4.2411766689
  O         7.8864592881        4.3592040865       10.0121808185
  O         6.5012343635        6.5951735482       15.9501341279
  O         7.7430982626        4.3379484818        4.3770169490
  O         6.8180283331        2.3670983544        9.7763512380
  O         5.3835390484        4.6023456467       15.7988399733
  O         7.6514225571        0.5226185831       12.4125372479
  O         6.2090971052        3.1663173481        1.4335241326
  O         4.9796636954        5.7976260160        6.8425093914
  O         4.3021608247        6.4815386566       13.0787970010
  O         7.5753119069        1.4157651567        1.7417722745
  O         5.7761003560        3.7353313851        7.1814119107
  O         5.0988406813        3.0981044163       12.8307119442
  O         8.4697342406        3.4500889530        1.3237976941
  O         7.2183280360        5.4848550330        7.0742810422
     120
 i =      216, E =     -2172.5138868824
 Ca         0.0141830373       -0.3284140021       -0.1215656268
 Ca         2.4463260773        0.0739498476        5.3015746329
 Ca         1.1660964359        2.5404276361       11.7936606001
 Ca        -0.2185117569        0.3042957369        8.5885225308
 Ca         2.8933078316       -0.2190051457       13.7115995816
 Ca         1.0873390350        2.4771777229        3.2805721709
  C        -0.4076467623       -0.0739657786        4.2027666368
  C         2.5127343190        0.1965049989        9.8192768695
  C         1.3684300825        1.9906291868       15.7432413396
  C        -0.2352005042       -0.0725292370       13.4156088425
  C         2.0834456224       -0.0670725860        1.5741899918
  C         1.0716390477        2.1382289145        6.6509949550
  O         0.5986760310       -0.8148324065        4.1885746999
  O         3.7899610535       -0.0007780099        9.6333593122
  O         2.0756607400        0.9035395987       15.6610891721
  O        -0.5451595916        1.1661049918        4.1971099711
  O         2.0193436244        1.3845203002        9.9649991135
  O         1.8741482861        3.1886698113       15.8350826782
  O         3.7114540617        1.9578129360        4.0733888123
  O         1.7020251657       -0.8228371605        9.7793227927
  O         0.0680391500        1.8543633799       15.8082165933
  O         2.8838765796       -2.3995323844       12.7512160276
  O         1.1286719414        0.7939535375        1.7168698683
  O        -0.2802871903        2.5615124366        6.9740769901
  O        -0.5768704719        3.6891823668       12.9318399738
  O         1.7837277206       -1.3524772133        1.5251394245
  O         1.0794866286        0.7307862239        6.8164364188
  O         0.6672940594        0.2989570150       12.7155487274
  O         3.2921137330        0.2914797251        1.3141952032
  O         1.9352097772        2.7666769738        7.5628326309
 Ca         3.7518265996       -1.5656283802        0.0924748857
 Ca         6.6549263523       -1.2557888787        5.7714877690
 Ca         5.8193667331        0.8340002206       11.1778177109
 Ca         3.2625633258       -2.2441270273        8.8633822570
 Ca         7.5602944115       -0.8220171106       14.1955213384
 Ca         5.3049038522        0.9741387219        2.3819983968
  C         3.3198835977       -3.3930581477        3.7252391807
  C         6.4713458798       -1.6278876906        9.1111593164
  C         5.1229027238        0.6487443782       14.9860568337
  C         4.1687033547       -2.5333042787       12.5344094734
  C         7.0248745197       -1.1884515066        0.4931500616
  C         4.9281388706        0.6522178276        6.8425114638
  O         5.6763090381       -3.8013035193        4.2053870185
  O         9.6901665138       -2.7589523908       10.0056138325
  O         7.8733728359       -0.0106785190       16.2333004818
  O         4.0804327732       -0.6552503639        3.7497268128
  O         6.6025161887       -0.4931942013        9.6471297369
  O         5.2897433906        1.9121383385       14.8212239156
  O         8.2932666523       -0.6830071846        4.2170024113
  O         5.6257685035       -2.5095256743        9.5009779274
  O         4.6716786204        0.2469885447       16.1212404616
  O         7.6563171222       -4.1200828938       11.7763087354
  O         5.9248663445       -0.8853793039        1.1718608371
  O         4.1141341966        1.5830496015        6.6660641674
  O         3.8819136321        1.2580999922       12.1419053558
  O         6.7005880360       -4.7548463096        1.5435026666
  O         4.8792720794       -1.8464816664        7.0124709961
  O         4.8906393000       -1.6902621836       11.9687676469
  O         8.1600869004       -1.1999372395        1.1123557820
  O         6.1783407835        0.6823177920        6.9257410964
 Ca        -0.2755137470        3.9828926373       -0.4926865710
 Ca         3.3526113300        4.1699013390        6.0692096862
 Ca         2.8531388304        6.8539696826       11.3731846488
 Ca         0.4894824014        4.0448392224        8.5294007398
 Ca         3.5302642507        4.6805863511       14.2277264719
 Ca         2.0835845000        6.4109545150        2.7352526937
  C        -0.2898989350        5.6290922994        4.1013969732
  C         3.2075971166        4.0666346185       10.6765766456
  C         1.7954710238        6.4567657372       16.4379875811
  C        -0.0815909381        4.8924407062       13.1039004999
  C         3.1264821289        3.9727161461        1.6557707393
  C         2.4480813298        6.7157190906        7.9918326992
  O         1.5303887951        2.5168622542        5.3993139398
  O         4.3816271114        3.5489382533       10.6174517021
  O         2.8420286443        5.9938477884       15.8893327921
  O         0.0859920925        6.9365924282        4.0541470957
  O         3.9788805351        7.0261630867        9.5445481316
  O         2.3855430108        9.7961497605       15.5930160324
  O         3.3648952077        6.4619581487        4.5182614308
  O         2.4677655831        4.0230229810        9.6357277165
  O         0.5956987741        6.1918707716       16.0558327188
  O         2.9502043950        2.6206745683       13.5315688688
  O         0.9465588340        5.1299027333        1.3116554237
  O        -0.8231955053        8.0997434536        6.8844352203
  O         0.2742711587        8.4658598836       14.0065006425
  O         3.5763883662        2.8120454401        1.6935051036
  O         2.1651009762        5.6095941579        7.3557678494
  O         1.0205929560        5.1549605958       13.6234782700
  O         3.7172319248        5.0709324052        1.7459675347
  O         3.0920907924        7.6660224007        7.4170064332
 Ca         4.4864280334        2.5742340720       -0.3462783440
 Ca         7.5963437542        2.7043426280        6.0670273429
 Ca         5.8749801356        5.2669023735       11.6786251583
 Ca         4.0657651714        2.5726279902        8.6981417125
 Ca         7.4333827666        2.4194075128       13.8156563266
 Ca         6.0206340254        5.2346389371        2.7085908153
  C         4.8050238499        2.6255298627        4.2770340102
  C         7.9049745480        3.0474850936        9.8629190929
  C         6.4940887109        5.2917136672       15.7965507944
  C         4.0186032132        2.3527211840       12.8334780092
  C         7.4601238740        2.6482845169        1.4827117296
  C         5.9770049537        5.0573189631        7.0547608472
  O         5.9315794045        1.9880347653        4.4282043924
  O         9.0920174724        2.4656076117        9.7941927074
  O         7.6559320653        4.7008792198       15.6491805346
  O         4.7631790240        3.9323842707        4.2401549088
  O         7.8875943760        4.3643615401       10.0126017982
  O         6.5046486588        6.5957755911       15.9490239937
  O         7.7409599974        4.3411366940        4.3781454653
  O         6.8244519019        2.3697365187        9.7767151995
  O         5.3857259892        4.6040311505       15.7994428689
  O         7.6504462938        0.5259120256       12.4109405347
  O         6.2078487498        3.1665659534        1.4308315904
  O         4.9836006199        5.7984982787        6.8429907252
  O         4.3049370377        6.4888852661       13.0824553644
  O         7.5745393832        1.4184616642        1.7497446841
  O         5.7701768271        3.7348976028        7.1830580992
  O         5.0926274573        3.1017865053       12.8313100312
  O         8.4696219582        3.4503030624        1.3243472465
  O         7.2211850566        5.4750523422        7.0756931741
     120
 i =      217, E =     -2172.5185216009
 Ca         0.0163374972       -0.3286673170       -0.1204870781
 Ca         2.4422167671        0.0835229670        5.2933065159
 Ca         1.1583558653        2.5430269393       11.7931773760
 Ca        -0.2193305535        0.3093606539        8.5924921441
 Ca         2.8887459962       -0.2247063633       13.7074292561
 Ca         1.0693220868        2.4756010741        3.2786603930
  C        -0.4066107603       -0.0762231426        4.2032709598
  C         2.5115355692        0.1995087465        9.8179502540
  C         1.3706726655        1.9871856013       15.7466029841
  C        -0.2375339113       -0.0743055324       13.4153649638
  C         2.0779640168       -0.0698986189        1.5777135589
  C         1.0703388611        2.1347567738        6.6533646685
  O         0.6023613230       -0.8163806600        4.1860611405
  O         3.7899619252        0.0104534936        9.6247302733
  O         2.0729246334        0.8973770099       15.6629481248
  O        -0.5583535735        1.1622929256        4.1948249787
  O         2.0141454119        1.3854332104        9.9697958919
  O         1.8806835709        3.1819657743       15.8429583262
  O         3.7144453380        1.9574970038        4.0727704095
  O         1.7051702150       -0.8227288082        9.7799663974
  O         0.0698344070        1.8573279008       15.8086550316
  O         2.8844763714       -2.4010555493       12.7506133732
  O         1.1239752202        0.7926657400        1.7199011918
  O        -0.2806310969        2.5612505102        6.9725231987
  O        -0.5778732851        3.6898893824       12.9344558308
  O         1.7758321742       -1.3548661405        1.5259791693
  O         1.0784184235        0.7294300815        6.8176962785
  O         0.6663487597        0.2956906526       12.7151788269
  O         3.2867011982        0.2868887760        1.3195499181
  O         1.9321884166        2.7658063819        7.5644550398
 Ca         3.7506486474       -1.5641558331        0.0939432478
 Ca         6.6557557716       -1.2540791009        5.7707029893
 Ca         5.8201583954        0.8362061852       11.1750059072
 Ca         3.2631236778       -2.2391437260        8.8555111622
 Ca         7.5594650048       -0.8142895291       14.2010835864
 Ca         5.3007478651        0.9741732535        2.3806937705
  C         3.3204197027       -3.3945633222        3.7239344683
  C         6.4713136635       -1.6277588980        9.1093044734
  C         5.1162874907        0.6475411049       14.9886898603
  C         4.1692421100       -2.5339274050       12.5344139885
  C         7.0264771626       -1.1857025851        0.4938899440
  C         4.9200821295        0.6521980019        6.8369254016
  O         5.6779743246       -3.8059939304        4.2016002912
  O         9.6968619662       -2.7511441429       10.0071163788
  O         7.8791682963       -0.0035150887       16.2411709984
  O         4.0877636293       -0.6600073484        3.7544133415
  O         6.6020264502       -0.4940680568        9.6479575356
  O         5.2932421972        1.9077652843       14.8192724285
  O         8.2906442937       -0.6905728608        4.2211458557
  O         5.6258291920       -2.5100146234        9.4969023718
  O         4.6692683769        0.2490205755       16.1238408985
  O         7.6554846859       -4.1211812339       11.7774999995
  O         5.9279604419       -0.8810728299        1.1725967954
  O         4.1068926904        1.5834574272        6.6581203596
  O         3.8847264659        1.2546103816       12.1454570019
  O         6.6985249898       -4.7605228083        1.5495234850
  O         4.8793055235       -1.8422600481        7.0082057433
  O         4.8892014777       -1.6906901042       11.9674716403
  O         8.1620406443       -1.1996439856        1.1123940513
  O         6.1691730705        0.6816148024        6.9249675259
 Ca        -0.2728896058        3.9830850711       -0.4887839232
 Ca         3.3552579064        4.1661896523        6.0692047730
 Ca         2.8623390965        6.8573818418       11.3722182209
 Ca         0.4895539448        4.0463607937        8.5262544525
 Ca         3.5279796213        4.6821320986       14.2242930004
 Ca         2.0840242335        6.4114889985        2.7372694667
  C        -0.2886980511        5.6245774850        4.0992451878
  C         3.2072261395        4.0662305489       10.6745196235
  C         1.7948306005        6.4587754735       16.4390807055
  C        -0.0817202027        4.8933136122       13.1064072699
  C         3.1236043373        3.9665772518        1.6577276475
  C         2.4494981894        6.7173117418        7.9915260349
  O         1.5335598109        2.5075500519        5.4012126983
  O         4.3834384215        3.5555467619       10.6150260143
  O         2.8386064211        5.9962947224       15.8847450354
  O         0.0925482356        6.9314531086        4.0494684128
  O         3.9839561308        7.0295218450        9.5438206529
  O         2.3995037543        9.8019135954       15.5913043563
  O         3.3691921023        6.4553194047        4.5162254647
  O         2.4636483658        4.0234710982        9.6376693237
  O         0.5945402086        6.1932206882       16.0610212100
  O         2.9479736611        2.6187181261       13.5301744960
  O         0.9465869474        5.1258407008        1.3121884310
  O        -0.8291469010        8.0993043117        6.8706768986
  O         0.2684309545        8.4608026411       14.0117846485
  O         3.5751238034        2.8063499203        1.6872246657
  O         2.1713988480        5.6105047625        7.3552288239
  O         1.0199164176        5.1541129474       13.6260585954
  O         3.7116050472        5.0667162422        1.7475359077
  O         3.0898528807        7.6696940410        7.4165981330
 Ca         4.4912420939        2.5880059207       -0.3526684506
 Ca         7.5930079328        2.7080376453        6.0656150463
 Ca         5.8789390735        5.2661428035       11.6769201315
 Ca         4.0574946323        2.5640828237        8.6993108432
 Ca         7.4356115147        2.4224408215       13.8164452661
 Ca         6.0174096021        5.2343716317        2.7123470521
  C         4.8075898200        2.6255911521        4.2764736047
  C         7.9094152320        3.0525725780        9.8657139771
  C         6.4973237230        5.2932921368       15.7960050133
  C         4.0163749352        2.3509288069       12.8340557197
  C         7.4590602073        2.6493899746        1.4849927639
  C         5.9773214409        5.0542954152        7.0568246033
  O         5.9345870639        1.9893908450        4.4284914039
  O         9.0992767027        2.4716914529        9.8023170498
  O         7.6583142848        4.7015985351       15.6481414763
  O         4.7654603568        3.9323973711        4.2394643888
  O         7.8885013019        4.3698947920       10.0129914166
  O         6.5081568668        6.5964675126       15.9480701676
  O         7.7384766165        4.3440603452        4.3789146336
  O         6.8308422725        2.3729877708        9.7771050577
  O         5.3884026886        4.6061039874       15.8003794576
  O         7.6494174400        0.5290926009       12.4095204025
  O         6.2067287024        3.1666966873        1.4278077052
  O         4.9877989569        5.7995764596        6.8438705751
  O         4.3084376221        6.4962539234       13.0861207112
  O         7.5739566914        1.4211974993        1.7572205355
  O         5.7638080703        3.7345280092        7.1849931901
  O         5.0861568846        3.1054289988       12.8320436177
  O         8.4696670644        3.4505826217        1.3251483086
  O         7.2245903736        5.4650094248        7.0771148083
     120
 i =      218, E =     -2172.5230688532
 Ca         0.0185418579       -0.3290836601       -0.1199911766
 Ca         2.4389299665        0.0935391997        5.2857656510
 Ca         1.1504621455        2.5449957996       11.7922734479
 Ca        -0.2199856785        0.3149536479        8.5960911566
 Ca         2.8836942123       -0.2298919450       13.7038868709
 Ca         1.0514954328        2.4747733012        3.2779185491
  C        -0.4076405135       -0.0790030061        4.2038304072
  C         2.5104650153        0.2023775905        9.8168981760
  C         1.3728400961        1.9836230063       15.7499158586
  C        -0.2398371039       -0.0764150128       13.4152067814
  C         2.0726222290       -0.0726398478        1.5813593285
  C         1.0691883984        2.1311849202        6.6556993463
  O         0.6047882139       -0.8174528575        4.1836461257
  O         3.7900020533        0.0223693592        9.6170883956
  O         2.0701401070        0.8904710006       15.6646811928
  O        -0.5706042669        1.1588300884        4.1925227118
  O         2.0090800979        1.3860075902        9.9751275046
  O         1.8875219450        3.1752852307       15.8506906475
  O         3.7175857759        1.9569348858        4.0715745272
  O         1.7082717083       -0.8225463390        9.7803981720
  O         0.0714416926        1.8601988194       15.8092564542
  O         2.8850852312       -2.4024853002       12.7501033307
  O         1.1196936048        0.7916160170        1.7233248195
  O        -0.2809786203        2.5608896038        6.9709047593
  O        -0.5786492076        3.6904131031       12.9374153539
  O         1.7681174869       -1.3570138572        1.5263033123
  O         1.0769550279        0.7284470257        6.8190337707
  O         0.6660978393        0.2925558945       12.7154789051
  O         3.2816064980        0.2825036418        1.3249356247
  O         1.9299839752        2.7649947668        7.5660697242
 Ca         3.7493092433       -1.5627673008        0.0951553073
 Ca         6.6568067931       -1.2523218161        5.7701104022
 Ca         5.8215488581        0.8386677702       11.1720623476
 Ca         3.2638423844       -2.2342322048        8.8477599775
 Ca         7.5593396993       -0.8063735451       14.2065672539
 Ca         5.2969710461        0.9750574657        2.3788445254
  C         3.3209753144       -3.3953917954        3.7218856050
  C         6.4713194368       -1.6278763386        9.1076106749
  C         5.1099171501        0.6460319898       14.9912097019
  C         4.1698747625       -2.5344278343       12.5343565225
  C         7.0278695484       -1.1830392490        0.4946345353
  C         4.9121484663        0.6518813277        6.8311230975
  O         5.6786835550       -3.8105429861        4.1973545019
  O         9.7030620615       -2.7424139266       10.0085836831
  O         7.8847360798        0.0037794816       16.2487327542
  O         4.0955080271       -0.6646930984        3.7604493564
  O         6.6021141407       -0.4949366465        9.6487233191
  O         5.2963773125        1.9035825944       14.8165778129
  O         8.2886492164       -0.6987131285        4.2247454802
  O         5.6254391839       -2.5104790842        9.4933339295
  O         4.6671042693        0.2515699860       16.1264109420
  O         7.6551279124       -4.1225238786       11.7788467853
  O         5.9310296822       -0.8767397035        1.1736725014
  O         4.0992595186        1.5841881489        6.6506437710
  O         3.8873295857        1.2515907752       12.1486630766
  O         6.6970668328       -4.7659906584        1.5554251709
  O         4.8787192223       -1.8385468085        7.0041010514
  O         4.8880989400       -1.6907647590       11.9667962038
  O         8.1642254274       -1.1991959250        1.1119688347
  O         6.1600418165        0.6806050712        6.9243259236
 Ca        -0.2703828821        3.9831393887       -0.4850869300
 Ca         3.3582196297        4.1627249155        6.0697620198
 Ca         2.8716530188        6.8609956397       11.3716016982
 Ca         0.4891154066        4.0475470382        8.5231466947
 Ca         3.5258901935        4.6839229562       14.2205820656
 Ca         2.0853326989        6.4114766648        2.7385925429
  C        -0.2879645199        5.6201615958        4.0976780547
  C         3.2064643288        4.0655692894       10.6730678583
  C         1.7938176051        6.4608696799       16.4402877091
  C        -0.0815113477        4.8940585590       13.1082939799
  C         3.1205109682        3.9602481709        1.6597270323
  C         2.4508124978        6.7189411892        7.9913798235
  O         1.5379264638        2.4976149755        5.4027426902
  O         4.3854856178        3.5618829145       10.6130739364
  O         2.8355029115        5.9989383982       15.8804749418
  O         0.0991807407        6.9247134481        4.0447701867
  O         3.9891625095        7.0326899411        9.5435944242
  O         2.4143637717        9.8084540701       15.5907735643
  O         3.3729491855        6.4481410906        4.5149166427
  O         2.4594628399        4.0229075832        9.6394511705
  O         0.5932018808        6.1944638913       16.0661017449
  O         2.9458904138        2.6165523013       13.5290821620
  O         0.9465068567        5.1212408980        1.3130301583
  O        -0.8352228425        8.0983576227        6.8567038298
  O         0.2628396298        8.4551368870       14.0172090677
  O         3.5734682848        2.8007528755        1.6810533375
  O         2.1773188542        5.6117802832        7.3543396376
  O         1.0197189696        5.1529981412       13.6281670999
  O         3.7061831781        5.0620977952        1.7493256861
  O         3.0878150771        7.6737524648        7.4164738392
 Ca         4.4963238556        2.6010750639       -0.3587269387
 Ca         7.5901307689        2.7116185181        6.0652622039
 Ca         5.8825167433        5.2652053414       11.6747546477
 Ca         4.0486436690        2.5558755939        8.7001929668
 Ca         7.4375330249        2.4253110986       13.8174723317
 Ca         6.0143128028        5.2342581093        2.7155104791
  C         4.8099881472        2.6258247963        4.2756592932
  C         7.9139724654        3.0577589341        9.8685996190
  C         6.5008267976        5.2948920141       15.7954447708
  C         4.0138951169        2.3491022102       12.8348856661
  C         7.4582406301        2.6505403619        1.4874379425
  C         5.9778041725        5.0512721209        7.0585065071
  O         5.9373949277        1.9909785175        4.4286660888
  O         9.1066144617        2.4774475095        9.8107120599
  O         7.6608679471        4.7022288174       15.6467509875
  O         4.7676106861        3.9323833813        4.2392878927
  O         7.8895597599        4.3751597430       10.0134291333
  O         6.5119684424        6.5972845166       15.9475953765
  O         7.7358858731        4.3472475262        4.3797600439
  O         6.8375768150        2.3766716766        9.7775623647
  O         5.3914682480        4.6088091300       15.8016266604
  O         7.6483768024        0.5317157827       12.4079097510
  O         6.2057607291        3.1667601009        1.4249623538
  O         4.9919898627        5.8007587830        6.8446594598
  O         4.3121147467        6.5033112932       13.0897003001
  O         7.5734434372        1.4238444858        1.7645693641
  O         5.7570531745        3.7338339777        7.1873461490
  O         5.0797718337        3.1088931362       12.8327033945
  O         8.4697207902        3.4508892821        1.3259008377
  O         7.2282339231        5.4552297906        7.0781330469
     120
 i =      219, E =     -2172.5274853289
 Ca         0.0206999854       -0.3295480006       -0.1201720095
 Ca         2.4368259414        0.1035470102        5.2788940330
 Ca         1.1429870637        2.5469123524       11.7910127179
 Ca        -0.2204810392        0.3208395179        8.5995763472
 Ca         2.8789244301       -0.2344701698       13.7008039749
 Ca         1.0337172294        2.4747530683        3.2780523232
  C        -0.4097813976       -0.0817494463        4.2043624313
  C         2.5092972553        0.2051354081        9.8159843222
  C         1.3749819115        1.9797697039       15.7532410584
  C        -0.2420725776       -0.0789240148       13.4156110043
  C         2.0672148945       -0.0754138449        1.5851048195
  C         1.0681513810        2.1273905563        6.6579841188
  O         0.6061955870       -0.8182467480        4.1813357451
  O         3.7894652755        0.0346619084        9.6094254532
  O         2.0672815464        0.8828831816       15.6659920056
  O        -0.5818781234        1.1560005871        4.1903544596
  O         2.0039384354        1.3863422209        9.9807300997
  O         1.8943629530        3.1686120526       15.8581907522
  O         3.7209890308        1.9561995858        4.0696171775
  O         1.7111186782       -0.8223328927        9.7805691777
  O         0.0729962861        1.8627504510       15.8100386522
  O         2.8856613096       -2.4041519786       12.7496150248
  O         1.1156198194        0.7907250550        1.7276536486
  O        -0.2815679869        2.5601464646        6.9692197197
  O        -0.5794981108        3.6908733189       12.9410807132
  O         1.7602767144       -1.3589819806        1.5262566019
  O         1.0755162184        0.7277659046        6.8200790227
  O         0.6658327064        0.2893736484       12.7163804936
  O         3.2769240645        0.2781726811        1.3300914329
  O         1.9281997349        2.7641619622        7.5682067827
 Ca         3.7479804757       -1.5611879418        0.0962372261
 Ca         6.6580164553       -1.2506224030        5.7696635954
 Ca         5.8234568802        0.8412165871       11.1693698599
 Ca         3.2648039487       -2.2298169360        8.8407055993
 Ca         7.5591474848       -0.7987190375       14.2117458651
 Ca         5.2938911783        0.9761831813        2.3766704123
  C         3.3215379542       -3.3964922029        3.7199199156
  C         6.4713398778       -1.6280993057        9.1061413855
  C         5.1044667668        0.6444068091       14.9938421356
  C         4.1701926321       -2.5348884998       12.5335910246
  C         7.0290470465       -1.1805060089        0.4953377571
  C         4.9041545945        0.6512465772        6.8252807768
  O         5.6784708552       -3.8144925918        4.1928267005
  O         9.7100368464       -2.7329732937       10.0107134455
  O         7.8898056115        0.0113938728       16.2554336466
  O         4.1030562960       -0.6693920851        3.7662049991
  O         6.6028727391       -0.4957935103        9.6496937786
  O         5.2992330073        1.8999364892       14.8140748247
  O         8.2869552936       -0.7078342270        4.2279892612
  O         5.6246672737       -2.5109472525        9.4899106924
  O         4.6660491187        0.2549437214       16.1291994773
  O         7.6551424351       -4.1240569734       11.7793807108
  O         5.9339278711       -0.8724773352        1.1750622535
  O         4.0916137585        1.5847657104        6.6442000656
  O         3.8896456758        1.2488821629       12.1515655651
  O         6.6962747863       -4.7710634010        1.5610391319
  O         4.8774425914       -1.8352760549        7.0003728083
  O         4.8867075235       -1.6909277029       11.9652828098
  O         8.1665225389       -1.1986821648        1.1111847667
  O         6.1508619466        0.6793012627        6.9235816130
 Ca        -0.2682234621        3.9832215806       -0.4819950995
 Ca         3.3610750446        4.1595817273        6.0707714236
 Ca         2.8804429563        6.8646914266       11.3714878780
 Ca         0.4887380622        4.0482696969        8.5199807379
 Ca         3.5238380441        4.6859531027       14.2162229378
 Ca         2.0875894173        6.4109478007        2.7393314551
  C        -0.2878384453        5.6163446634        4.0966135204
  C         3.2059002726        4.0653123878       10.6718999355
  C         1.7927623667        6.4628746330       16.4414679235
  C        -0.0812842831        4.8944737212       13.1100683237
  C         3.1171395243        3.9539580757        1.6617088939
  C         2.4520155691        6.7207695305        7.9911447630
  O         1.5419346534        2.4860420452        5.4042045037
  O         4.3880765047        3.5678198322       10.6109880611
  O         2.8328983392        6.0017605000       15.8764228832
  O         0.1054849263        6.9170244058        4.0394071068
  O         3.9948119975        7.0355875877        9.5440482911
  O         2.4299392992        9.8154082203       15.5892952747
  O         3.3759970551        6.4403020956        4.5138789170
  O         2.4561167874        4.0224206230        9.6409164071
  O         0.5917551155        6.1955778025       16.0713898607
  O         2.9436612553        2.6141576594       13.5283418382
  O         0.9465438607        5.1161938057        1.3141656956
  O        -0.8414984795        8.0971448134        6.8436874766
  O         0.2576242671        8.4487856019       14.0224848139
  O         3.5713894094        2.7953387661        1.6753290449
  O         2.1827346145        5.6132345156        7.3529173187
  O         1.0194266493        5.1518901386       13.6310327403
  O         3.7010618755        5.0572004294        1.7513798165
  O         3.0859973657        7.6780508581        7.4165748286
 Ca         4.5015320405        2.6139118992       -0.3646260233
 Ca         7.5874145963        2.7149405306        6.0661922884
 Ca         5.8857500385        5.2642368840       11.6724729196
 Ca         4.0394299345        2.5477507380        8.7011364903
 Ca         7.4394224242        2.4280054548       13.8183800405
 Ca         6.0109002118        5.2341604222        2.7179888705
  C         4.8124697849        2.6263247939        4.2745209031
  C         7.9188488559        3.0631939853        9.8716562431
  C         6.5048661972        5.2964467044       15.7949826995
  C         4.0112726724        2.3472033828       12.8357630992
  C         7.4576850535        2.6518310113        1.4899311066
  C         5.9785026013        5.0482744903        7.0599701057
  O         5.9403162930        1.9929821481        4.4287629159
  O         9.1135667364        2.4827114752        9.8194303555
  O         7.6640143219        4.7028354261       15.6453817442
  O         4.7696906143        3.9324871125        4.2394960007
  O         7.8909388305        4.3807014727       10.0140854265
  O         6.5162515947        6.5981963948       15.9475280499
  O         7.7336409907        4.3507157174        4.3804338356
  O         6.8448378315        2.3807060402        9.7781502637
  O         5.3950957617        4.6123129498       15.8028908642
  O         7.6475159747        0.5341759630       12.4064227063
  O         6.2049710858        3.1669070694        1.4222218743
  O         4.9964218133        5.8019982120        6.8454239273
  O         4.3159926045        6.5102057212       13.0933618437
  O         7.5730659281        1.4266028003        1.7718181082
  O         5.7496760374        3.7323571646        7.1902054768
  O         5.0733865648        3.1118539431       12.8332368529
  O         8.4698276372        3.4515012307        1.3266759278
  O         7.2320721210        5.4452635173        7.0790827658
     120
 i =      220, E =     -2172.5322255005
 Ca         0.0224052803       -0.3301926844       -0.1207795289
 Ca         2.4363801064        0.1141663238        5.2729878784
 Ca         1.1357527897        2.5488443830       11.7887160032
 Ca        -0.2214587799        0.3266234487        8.6031347494
 Ca         2.8738254834       -0.2384660587       13.6986650733
 Ca         1.0151211455        2.4756717937        3.2782465849
  C        -0.4115728813       -0.0841367858        4.2049077352
  C         2.5083322008        0.2079227056        9.8156880126
  C         1.3774028148        1.9760047865       15.7563875175
  C        -0.2442147651       -0.0821576122       13.4153335648
  C         2.0625821310       -0.0779638628        1.5887398529
  C         1.0676663487        2.1233510598        6.6605286134
  O         0.6077554009       -0.8189699388        4.1787600780
  O         3.7884259722        0.0471084417        9.6023286931
  O         2.0649572078        0.8756764838       15.6665999708
  O        -0.5920877541        1.1539695539        4.1878353707
  O         1.9995367862        1.3864906961        9.9869201480
  O         1.9014371505        3.1621452460       15.8653906512
  O         3.7239999102        1.9550083641        4.0669856459
  O         1.7140540163       -0.8218066293        9.7804022277
  O         0.0748893139        1.8652134239       15.8111600644
  O         2.8859859757       -2.4055970900       12.7492773244
  O         1.1116778038        0.7894536309        1.7316352442
  O        -0.2815770909        2.5598516468        6.9674101231
  O        -0.5803603759        3.6910003732       12.9452832003
  O         1.7532097806       -1.3607932826        1.5259904974
  O         1.0742066720        0.7274612005        6.8222051715
  O         0.6664038482        0.2866691676       12.7178329704
  O         3.2733203339        0.2741415995        1.3352782184
  O         1.9276208631        2.7631023298        7.5702593305
 Ca         3.7465800705       -1.5600057085        0.0968381406
 Ca         6.6592610212       -1.2494235592        5.7690416109
 Ca         5.8257914932        0.8436197423       11.1669167573
 Ca         3.2658204768       -2.2249492620        8.8332800411
 Ca         7.5585104317       -0.7914090978       14.2168966030
 Ca         5.2915479842        0.9772929828        2.3746209481
  C         3.3224593970       -3.3964412869        3.7188098979
  C         6.4712625530       -1.6283314481        9.1048916540
  C         5.0991575880        0.6412327701       14.9974721158
  C         4.1703794079       -2.5352656741       12.5328938638
  C         7.0298518465       -1.1780249294        0.4959134355
  C         4.8964141153        0.6507477486        6.8189891611
  O         5.6781590272       -3.8186227506        4.1873335150
  O         9.7168165999       -2.7250766138       10.0136412361
  O         7.8947803399        0.0198515847       16.2612409831
  O         4.1114571991       -0.6730916468        3.7720998848
  O         6.6041362726       -0.4964815215        9.6504367090
  O         5.3015627912        1.8960036367       14.8111269626
  O         8.2846068991       -0.7174276809        4.2311744237
  O         5.6237165510       -2.5110347858        9.4871434510
  O         4.6647359241        0.2596155176       16.1332922938
  O         7.6559702554       -4.1258593644       11.7796133871
  O         5.9365559747       -0.8680620986        1.1764655159
  O         4.0838440894        1.5850109533        6.6381879470
  O         3.8924382304        1.2464716965       12.1541501054
  O         6.6958422183       -4.7753497840        1.5666882413
  O         4.8759339466       -1.8325698972        6.9970341948
  O         4.8854686187       -1.6911157022       11.9645878620
  O         8.1686685899       -1.1979090470        1.1099414123
  O         6.1418484120        0.6781722485        6.9228050440
 Ca        -0.2660357097        3.9828061080       -0.4784930777
 Ca         3.3640534683        4.1568237130        6.0717482201
 Ca         2.8890449821        6.8691468398       11.3719948107
 Ca         0.4877995992        4.0491345841        8.5168177084
 Ca         3.5214963536        4.6882309925       14.2111518240
 Ca         2.0905086329        6.4103033349        2.7396466464
  C        -0.2878518304        5.6114371619        4.0965605944
  C         3.2049757853        4.0656576452       10.6708057644
  C         1.7916709869        6.4645894940       16.4427791939
  C        -0.0809669890        4.8944604728       13.1110988720
  C         3.1137183392        3.9478289303        1.6637634647
  C         2.4532059990        6.7224631588        7.9911746606
  O         1.5450099909        2.4737873838        5.4040056185
  O         4.3905096365        3.5740255920       10.6091872725
  O         2.8306372920        6.0044406050       15.8727311198
  O         0.1099610872        6.9085860660        4.0338466144
  O         4.0008889251        7.0387603072        9.5448560818
  O         2.4442382911        9.8215412019       15.5870391238
  O         3.3789938326        6.4324816413        4.5126862370
  O         2.4523173386        4.0214639733        9.6417631063
  O         0.5904419322        6.1964145056       16.0766041445
  O         2.9415986896        2.6116048339       13.5278174216
  O         0.9460443854        5.1110075443        1.3154796457
  O        -0.8474997924        8.0954303169        6.8305775236
  O         0.2529513563        8.4415491175       14.0281608622
  O         3.5687902725        2.7900888354        1.6700193059
  O         2.1879355934        5.6146216173        7.3515427933
  O         1.0194621589        5.1507080214       13.6327993538
  O         3.6967058481        5.0520955920        1.7538305676
  O         3.0840656606        7.6825551371        7.4169991109
 Ca         4.5074915340        2.6270221784       -0.3700778584
 Ca         7.5847958831        2.7184301373        6.0672453802
 Ca         5.8888063294        5.2629074528       11.6697585948
 Ca         4.0297463665        2.5396503946        8.7020574713
 Ca         7.4413006501        2.4309305240       13.8195751868
 Ca         6.0077623331        5.2341848815        2.7206625312
  C         4.8144905158        2.6267806568        4.2731510616
  C         7.9233950840        3.0687281385        9.8750699217
  C         6.5089301954        5.2979462811       15.7945671879
  C         4.0087523184        2.3453913843       12.8367425335
  C         7.4572051177        2.6530383694        1.4924573357
  C         5.9790994322        5.0450533890        7.0615030164
  O         5.9428055996        1.9953308535        4.4292282175
  O         9.1195188899        2.4869593806        9.8294873098
  O         7.6671971499        4.7031265626       15.6436950366
  O         4.7712308576        3.9325760804        4.2399101400
  O         7.8923723293        4.3857864049       10.0148603680
  O         6.5201258935        6.5990255960       15.9478419239
  O         7.7304530586        4.3545539876        4.3806740928
  O         6.8517835626        2.3848093194        9.7788441395
  O         5.3989543774        4.6164246091       15.8041640356
  O         7.6461877763        0.5362751146       12.4056617738
  O         6.2044397086        3.1671912742        1.4193224877
  O         5.0011749671        5.8035947086        6.8464814659
  O         4.3195989443        6.5171849009       13.0967807540
  O         7.5725846091        1.4291934962        1.7792950439
  O         5.7416696233        3.7298155421        7.1931857076
  O         5.0670445273        3.1149352184       12.8338509105
  O         8.4700070074        3.4517953539        1.3275189404
  O         7.2359123928        5.4344075962        7.0803694685
     120
 i =      221, E =     -2172.5369949753
 Ca         0.0238886741       -0.3308115650       -0.1214978048
 Ca         2.4375205110        0.1244209953        5.2670531038
 Ca         1.1292663154        2.5514339049       11.7860946274
 Ca        -0.2229204375        0.3319798827        8.6069594448
 Ca         2.8692880396       -0.2420494964       13.6967402599
 Ca         0.9959235443        2.4775172848        3.2779887382
  C        -0.4121629956       -0.0861084472        4.2054097292
  C         2.5071032759        0.2108334831        9.8155482608
  C         1.3799624569        1.9719787091       15.7594808389
  C        -0.2460982165       -0.0856842324       13.4156847386
  C         2.0581291475       -0.0805218232        1.5920135479
  C         1.0673988643        2.1189186555        6.6635209829
  O         0.6091660490       -0.8194904074        4.1760581821
  O         3.7863645651        0.0593613032        9.5953769230
  O         2.0629024815        0.8684856850       15.6670613709
  O        -0.6031641523        1.1512461114        4.1864549897
  O         1.9952245728        1.3866457305        9.9925677637
  O         1.9085750287        3.1550820542       15.8725902484
  O         3.7271255684        1.9536180748        4.0640150566
  O         1.7167073157       -0.8210314240        9.7799957929
  O         0.0769068455        1.8674483828       15.8124554865
  O         2.8860621219       -2.4074141137       12.7490829020
  O         1.1075478908        0.7879780726        1.7358937125
  O        -0.2815319546        2.5593482040        6.9655994377
  O        -0.5816596479        3.6912056923       12.9500372608
  O         1.7461153768       -1.3627205910        1.5258329582
  O         1.0735423515        0.7269032251        6.8248146588
  O         0.6663375460        0.2839364705       12.7194395567
  O         3.2702723213        0.2696734411        1.3399948083
  O         1.9267051069        2.7618290037        7.5723547970
 Ca         3.7452893497       -1.5586522073        0.0975853063
 Ca         6.6599441847       -1.2483613416        5.7682418655
 Ca         5.8282244044        0.8458856997       11.1651625453
 Ca         3.2665860582       -2.2202324728        8.8266282057
 Ca         7.5563964972       -0.7842401152       14.2217482797
 Ca         5.2899025120        0.9776511557        2.3731369680
  C         3.3231717155       -3.3973527784        3.7192274561
  C         6.4707647376       -1.6280365289        9.1036927312
  C         5.0967704878        0.6389219890       15.0005189703
  C         4.1701656844       -2.5356891973       12.5317875735
  C         7.0306173388       -1.1756313045        0.4964687721
  C         4.8883361838        0.6503617573        6.8123529632
  O         5.6779006923       -3.8222325041        4.1817881000
  O         9.7237151880       -2.7185427359       10.0164148492
  O         7.9001034109        0.0292427885       16.2661713127
  O         4.1197474611       -0.6761016567        3.7773543614
  O         6.6057020585       -0.4970428741        9.6509714025
  O         5.3036349737        1.8920896641       14.8088112915
  O         8.2818303974       -0.7273892250        4.2344911877
  O         5.6227065184       -2.5105535462        9.4844071595
  O         4.6638017253        0.2636800199       16.1385467048
  O         7.6565045008       -4.1268110356       11.7790057615
  O         5.9389240905       -0.8637211683        1.1774526206
  O         4.0756171330        1.5850763001        6.6323543554
  O         3.8951314891        1.2440577979       12.1563330545
  O         6.6952034754       -4.7790731421        1.5721912843
  O         4.8743791050       -1.8301079379        6.9946581309
  O         4.8836824078       -1.6911701936       11.9630637350
  O         8.1706569456       -1.1970466809        1.1087524251
  O         6.1328067849        0.6767458743        6.9218501502
 Ca        -0.2641354220        3.9821078416       -0.4754893710
 Ca         3.3665490217        4.1542622861        6.0721811033
 Ca         2.8969795510        6.8731893077       11.3730014042
 Ca         0.4871235993        4.0501011310        8.5133996693
 Ca         3.5189913836        4.6906342107       14.2052533783
 Ca         2.0936890707        6.4093132817        2.7397586853
  C        -0.2880426126        5.6069046385        4.0966311139
  C         3.2049682303        4.0672643326       10.6692149314
  C         1.7907651028        6.4656311568       16.4440570126
  C        -0.0807982354        4.8941624783       13.1124592994
  C         3.1104347688        3.9419206118        1.6657159765
  C         2.4546038513        6.7238187226        7.9911768250
  O         1.5475427459        2.4620835344        5.4032790475
  O         4.3931107632        3.5800928713       10.6068648293
  O         2.8285070452        6.0067441763       15.8695969140
  O         0.1147215115        6.9016722619        4.0274205606
  O         4.0073635008        7.0419019340        9.5455911294
  O         2.4578167090        9.8282524687       15.5845982307
  O         3.3822784246        6.4248412113        4.5117378658
  O         2.4492715280        4.0220166567        9.6424563158
  O         0.5892162316        6.1966466380       16.0818875226
  O         2.9392417300        2.6088146035       13.5275016354
  O         0.9449148038        5.1058080799        1.3168419227
  O        -0.8534134746        8.0936052416        6.8180087784
  O         0.2482538629        8.4338099127       14.0337057563
  O         3.5658151250        2.7848495240        1.6650740065
  O         2.1929649699        5.6155917601        7.3502086738
  O         1.0190256412        5.1492786249       13.6354306735
  O         3.6926678714        5.0469656345        1.7562809895
  O         3.0819024061        7.6868985666        7.4176303372
 Ca         4.5137076531        2.6410552014       -0.3753057730
 Ca         7.5819271735        2.7219415666        6.0682382389
 Ca         5.8922084660        5.2616417404       11.6675765589
 Ca         4.0204377175        2.5311860227        8.7033034293
 Ca         7.4437493113        2.4340685273       13.8202519420
 Ca         6.0045354292        5.2343732090        2.7237312162
  C         4.8163956354        2.6271539771        4.2716070306
  C         7.9280637597        3.0743901242        9.8786925117
  C         6.5135105542        5.2995423106       15.7943286205
  C         4.0062776634        2.3434890186       12.8375703467
  C         7.4568389630        2.6542754366        1.4947545359
  C         5.9796241466        5.0417128473        7.0633846461
  O         5.9457028956        1.9978018696        4.4300421403
  O         9.1255040845        2.4910634846        9.8401058891
  O         7.6707324074        4.7032545512       15.6422193267
  O         4.7727394397        3.9326114165        4.2400275265
  O         7.8944288174        4.3910794413       10.0157105964
  O         6.5237044079        6.5998783262       15.9482270702
  O         7.7270696510        4.3578188557        4.3802948143
  O         6.8587160282        2.3891727058        9.7795344297
  O         5.4033911465        4.6209055340       15.8049237865
  O         7.6448560256        0.5386859102       12.4056390337
  O         6.2040777042        3.1676504372        1.4159614546
  O         5.0064912301        5.8056020921        6.8479127506
  O         4.3234754212        6.5241263696       13.1001424183
  O         7.5722536645        1.4318660395        1.7867103808
  O         5.7334818808        3.7266550214        7.1962345143
  O         5.0604035572        3.1179667677       12.8344271783
  O         8.4703042163        3.4521670605        1.3286922001
  O         7.2397071518        5.4226814754        7.0819923792
     120
 i =      222, E =     -2172.5417253411
 Ca         0.0251308705       -0.3314334403       -0.1225700483
 Ca         2.4400603680        0.1348734145        5.2617240874
 Ca         1.1232086312        2.5540725684       11.7828631635
 Ca        -0.2245427328        0.3372359019        8.6107678217
 Ca         2.8648337903       -0.2450341900       13.6954836637
 Ca         0.9764524017        2.4801090650        3.2779173960
  C        -0.4130703697       -0.0878993787        4.2059459155
  C         2.5058278855        0.2137497654        9.8157474142
  C         1.3827398169        1.9679175711       15.7624859497
  C        -0.2476107139       -0.0895571959       13.4162897614
  C         2.0541310603       -0.0830287274        1.5953433238
  C         1.0675125814        2.1144449262        6.6664275435
  O         0.6100861183       -0.8197914328        4.1729126152
  O         3.7838831470        0.0723617036        9.5884425098
  O         2.0613693353        0.8613378735       15.6673494177
  O        -0.6144978035        1.1485631890        4.1848055340
  O         1.9910652625        1.3867355123        9.9984583709
  O         1.9160424583        3.1480757944       15.8797969351
  O         3.7298403735        1.9519923628        4.0609853992
  O         1.7192807134       -0.8200910843        9.7794219752
  O         0.0791384546        1.8695567214       15.8138747984
  O         2.8862783050       -2.4090526864       12.7489023189
  O         1.1036396646        0.7864611781        1.7402718181
  O        -0.2815229960        2.5587056353        6.9636450208
  O        -0.5829691379        3.6915011340       12.9551915782
  O         1.7392030997       -1.3647614474        1.5255478930
  O         1.0731290697        0.7266306809        6.8280446508
  O         0.6662888578        0.2815052788       12.7211972369
  O         3.2677617579        0.2653347263        1.3446364413
  O         1.9263917255        2.7606770039        7.5740223130
 Ca         3.7440143428       -1.5574433811        0.0980896311
 Ca         6.6606847833       -1.2477561064        5.7671565365
 Ca         5.8307998463        0.8480783273       11.1636073815
 Ca         3.2674799981       -2.2155221980        8.8199869757
 Ca         7.5539554571       -0.7775713847       14.2263232109
 Ca         5.2887838973        0.9777459166        2.3719063489
  C         3.3237113044       -3.3975923179        3.7203098269
  C         6.4704081494       -1.6279153569        9.1028863818
  C         5.0957448117        0.6372214116       15.0033694516
  C         4.1702351494       -2.5360632115       12.5306374116
  C         7.0312719380       -1.1735889063        0.4971394041
  C         4.8803038171        0.6498573589        6.8056467039
  O         5.6776732867       -3.8256332770        4.1757537676
  O         9.7302880140       -2.7125720207       10.0196362698
  O         7.9054812422        0.0384934362       16.2701085817
  O         4.1278690307       -0.6790032261        3.7828355783
  O         6.6077269612       -0.4977248135        9.6511905207
  O         5.3055150833        1.8881279547       14.8061731584
  O         8.2787785011       -0.7372999195        4.2374724135
  O         5.6217701755       -2.5098549072        9.4822228037
  O         4.6639958167        0.2691518409       16.1456877530
  O         7.6573303676       -4.1271633798       11.7785520853
  O         5.9412837569       -0.8595260092        1.1783205789
  O         4.0674920827        1.5850990143        6.6265032251
  O         3.8981048777        1.2418351785       12.1585657122
  O         6.6945840360       -4.7823318644        1.5777758477
  O         4.8726732700       -1.8276913927        6.9924477191
  O         4.8816385930       -1.6913374331       11.9612497773
  O         8.1725686367       -1.1960911835        1.1071494641
  O         6.1238242744        0.6754372472        6.9208357711
 Ca        -0.2622890283        3.9812612006       -0.4723588034
 Ca         3.3689344836        4.1518759459        6.0724124723
 Ca         2.9043659575        6.8776062158       11.3745804633
 Ca         0.4862385189        4.0510738793        8.5099004739
 Ca         3.5162448286        4.6930810067       14.1989364944
 Ca         2.0972783677        6.4083192870        2.7395736523
  C        -0.2885111349        5.6020688381        4.0974852541
  C         3.2052830825        4.0694259907       10.6671836605
  C         1.7897611769        6.4664738645       16.4453828144
  C        -0.0804766716        4.8938578018       13.1135236754
  C         3.1071519155        3.9363476824        1.6675909526
  C         2.4558198941        6.7252467413        7.9911418246
  O         1.5499573583        2.4508420512        5.4022451466
  O         4.3956825930        3.5863091293       10.6047584410
  O         2.8265159659        6.0089355075       15.8668240904
  O         0.1194951655        6.8954063631        4.0207647786
  O         4.0132954964        7.0451141318        9.5467457249
  O         2.4707637880        9.8350807411       15.5820748531
  O         3.3855163519        6.4172172998        4.5109101376
  O         2.4462783343        4.0223408117        9.6428614960
  O         0.5879835430        6.1966684142       16.0870952499
  O         2.9367916473        2.6059265140       13.5272733993
  O         0.9431386902        5.1007435415        1.3182392906
  O        -0.8591073009        8.0916623699        6.8057917651
  O         0.2434736544        8.4258000864       14.0392683797
  O         3.5625044202        2.7796918039        1.6602336852
  O         2.1976740354        5.6168016857        7.3489947889
  O         1.0184476128        5.1476011655       13.6382148428
  O         3.6890072868        5.0417203425        1.7584634748
  O         3.0796379144        7.6914212329        7.4185717348
 Ca         4.5202244380        2.6552921320       -0.3800556750
 Ca         7.5789424875        2.7253220583        6.0696639219
 Ca         5.8954757567        5.2601594207       11.6651689110
 Ca         4.0109538802        2.5225833148        8.7044060108
 Ca         7.4462282489        2.4372911455       13.8210761134
 Ca         6.0014711380        5.2344647607        2.7269014961
  C         4.8177751855        2.6273815563        4.2698483001
  C         7.9327554114        3.0799836943        9.8826014766
  C         6.5181221732        5.3011243450       15.7941448399
  C         4.0039748578        2.3416565575       12.8384935217
  C         7.4565920442        2.6556197771        1.4970462870
  C         5.9800614365        5.0380133108        7.0653247193
  O         5.9483230115        2.0004450691        4.4308927323
  O         9.1314620203        2.4950028846        9.8504669102
  O         7.6741210369        4.7029027727       15.6406080473
  O         4.7743360749        3.9327061971        4.2403927182
  O         7.8966979455        4.3961811514       10.0166832436
  O         6.5269370314        6.6007546983       15.9486400902
  O         7.7232070202        4.3607390054        4.3795247239
  O         6.8650747385        2.3935286272        9.7802982957
  O         5.4078079431        4.6255066582       15.8055553930
  O         7.6432901276        0.5410357450       12.4060834249
  O         6.2038724532        3.1682493014        1.4124196566
  O         5.0121070328        5.8077367068        6.8493344225
  O         4.3271541900        6.5312184379       13.1031489378
  O         7.5719701491        1.4345418154        1.7940880086
  O         5.7253333563        3.7231081061        7.1992917856
  O         5.0536843348        3.1210293924       12.8350551416
  O         8.4707126004        3.4525802799        1.3299311121
  O         7.2433192915        5.4106054226        7.0837717720
     120
 i =      223, E =     -2172.5466159765
 Ca         0.0250510201       -0.3321639558       -0.1245687174
 Ca         2.4478608073        0.1465204707        5.2604033081
 Ca         1.1183847818        2.5561342104       11.7765889887
 Ca        -0.2270758064        0.3418634084        8.6138020909
 Ca         2.8600001889       -0.2454328732       13.6977473420
 Ca         0.9565532061        2.4850053464        3.2781541373
  C        -0.4151536172       -0.0892048523        4.2064124816
  C         2.5052428196        0.2164603360        9.8178975994
  C         1.3865557583        1.9646112183       15.7646817271
  C        -0.2473799367       -0.0946816116       13.4159893600
  C         2.0532893133       -0.0846658851        1.5984461418
  C         1.0699457604        2.1106890098        6.6696195514
  O         0.6103245564       -0.8183537810        4.1696295524
  O         3.7818326817        0.0863211145        9.5831262891
  O         2.0626860970        0.8561698103       15.6662056983
  O        -0.6242955104        1.1463817864        4.1840022728
  O         1.9891187326        1.3860225517       10.0061423125
  O         1.9236598573        3.1411938863       15.8863209338
  O         3.7305314798        1.9493701026        4.0566083247
  O         1.7220506338       -0.8183572217        9.7780271860
  O         0.0825442252        1.8713329584       15.8158105019
  O         2.8868044312       -2.4091665638       12.7494997892
  O         1.1012747718        0.7846157702        1.7430427843
  O        -0.2803553077        2.5591374991        6.9606883352
  O        -0.5835604756        3.6918497069       12.9607888423
  O         1.7350363798       -1.3666911398        1.5248449030
  O         1.0734618798        0.7279730123        6.8352570523
  O         0.6683533370        0.2806952910       12.7242669673
  O         3.2691695209        0.2623410232        1.3492304675
  O         1.9304795426        2.7610296786        7.5734845068
 Ca         3.7428162401       -1.5577489562        0.0974596604
 Ca         6.6621311180       -1.2496956158        5.7649671410
 Ca         5.8337063567        0.8500248908       11.1623138331
 Ca         3.2690570968       -2.2098341301        8.8118486272
 Ca         7.5520980771       -0.7737640821       14.2298509351
 Ca         5.2893465361        0.9769057993        2.3721484048
  C         3.3246739570       -3.3939501211        3.7241774126
  C         6.4706972574       -1.6283857684        9.1040056865
  C         5.0965939814        0.6339795932       15.0081216649
  C         4.1713748661       -2.5361711665       12.5308481787
  C         7.0309377976       -1.1727339709        0.4982688578
  C         4.8740942262        0.6495682488        6.7984162556
  O         5.6772656873       -3.8296871381        4.1674282442
  O         9.7327892684       -2.7084127812       10.0238373440
  O         7.9106566982        0.0464236971       16.2703023818
  O         4.1358648222       -0.6808745195        3.7904881634
  O         6.6113271439       -0.4987705819        9.6500931674
  O         5.3061616412        1.8833816246       14.8012761941
  O         8.2749182667       -0.7460436334        4.2389877073
  O         5.6214959362       -2.5082104614        9.4833201456
  O         4.6605996005        0.2754173082       16.1577269596
  O         7.6592008857       -4.1260610370       11.7790791577
  O         5.9434461648       -0.8559025978        1.1792845074
  O         4.0609671103        1.5846035281        6.6206762815
  O         3.9032029140        1.2404306714       12.1614581825
  O         6.6946290589       -4.7832281299        1.5843383319
  O         4.8708260825       -1.8262936525        6.9909249981
  O         4.8798833147       -1.6908891508       11.9622686347
  O         8.1742034472       -1.1949448803        1.1037703784
  O         6.1164076961        0.6751007382        6.9201285452
 Ca        -0.2599919789        3.9795111295       -0.4670942241
 Ca         3.3706768627        4.1504971297        6.0714631797
 Ca         2.9098182665        6.8852628635       11.3788217886
 Ca         0.4832816756        4.0526869133        8.5057968082
 Ca         3.5126216210        4.6953946461       14.1916542391
 Ca         2.1020992813        6.4080068846        2.7382129006
  C        -0.2901261295        5.5950957634        4.1010823618
  C         3.2055329200        4.0728348861       10.6644060850
  C         1.7886913115        6.4667014943       16.4470815402
  C        -0.0791691181        4.8932963504       13.1118926895
  C         3.1044380558        3.9327914448        1.6693139453
  C         2.4561004026        6.7267399763        7.9911020045
  O         1.5517760272        2.4433746849        5.3978755094
  O         4.3970549609        3.5931231228       10.6039937528
  O         2.8250616719        6.0104634347       15.8657358300
  O         0.1233291378        6.8886485661        4.0146881661
  O         4.0161003651        7.0485970827        9.5497861634
  O         2.4808708884        9.8405565486       15.5791555084
  O         3.3892127059        6.4101915272        4.5101536353
  O         2.4414002808        4.0199379166        9.6426962395
  O         0.5870485462        6.1962989132       16.0906897059
  O         2.9345744213        2.6032744147       13.5267898674
  O         0.9387681823        5.0972398888        1.3194415095
  O        -0.8622231483        8.0891157043        6.7943772416
  O         0.2386836743        8.4162522459       14.0454051297
  O         3.5574045188        2.7753507690        1.6557173090
  O         2.2009619743        5.6187578023        7.3487206539
  O         1.0188429556        5.1448742453       13.6370748231
  O         3.6883875534        5.0361855643        1.7603006595
  O         3.0766522717        7.6964996323        7.4210770558
 Ca         4.5284341703        2.6688925102       -0.3821532814
 Ca         7.5757772438        2.7285154809        6.0715722848
 Ca         5.8978178189        5.2570706189       11.6606908458
 Ca         4.0006995248        2.5143972359        8.7043140038
 Ca         7.4478950124        2.4407462477       13.8237284560
 Ca         5.9991859593        5.2343794850        2.7307144058
  C         4.8162722855        2.6268378077        4.2674030996
  C         7.9359668659        3.0846244208        9.8877557617
  C         6.5219731975        5.3024396328       15.7938328592
  C         4.0029393903        2.3403612674       12.8398670786
  C         7.4565935633        2.6566348195        1.4993689681
  C         5.9798453204        5.0331328411        7.0674043653
  O         5.9493375983        2.0037574548        4.4319083839
  O         9.1361152539        2.4976860455        9.8596181657
  O         7.6761919139        4.7006344185       15.6377472577
  O         4.7751140809        3.9327621002        4.2417351137
  O         7.8987532312        4.3994993988       10.0181176865
  O         6.5276440119        6.6016033102       15.9487980129
  O         7.7169710530        4.3636957919        4.3773904004
  O         6.8678410439        2.3971896325        9.7812163479
  O         5.4110051055        4.6301703179       15.8060039661
  O         7.6403135660        0.5420514521       12.4082228616
  O         6.2043755420        3.1692564564        1.4083581998
  O         5.0183459024        5.8104043607        6.8510702923
  O         4.3293211802        6.5383479772       13.1040784319
  O         7.5714194156        1.4366351436        1.8011832822
  O         5.7175096482        3.7185923129        7.2023393925
  O         5.0475727809        3.1244387077       12.8358372251
  O         8.4713571055        3.4522755840        1.3313441603
  O         7.2460118721        5.3981781824        7.0858416573
     120
 i =      224, E =     -2172.5509011248
 Ca         0.0267284696       -0.3332195229       -0.1268229666
 Ca         2.4517189411        0.1578419830        5.2563931136
 Ca         1.1115093393        2.5575124485       11.7729028483
 Ca        -0.2289870423        0.3477445861        8.6168452514
 Ca         2.8542964566       -0.2469908330       13.6981854231
 Ca         0.9366902358        2.4891718012        3.2799428906
  C        -0.4207265478       -0.0919484535        4.2062379699
  C         2.5043466837        0.2192809346        9.8189023029
  C         1.3899282174        1.9602433110       15.7672729586
  C        -0.2478943367       -0.0994244872       13.4160582844
  C         2.0504590050       -0.0864085226        1.6015260666
  C         1.0708534912        2.1064859435        6.6726344604
  O         0.6084858486       -0.8159012319        4.1668720314
  O         3.7813747828        0.0991937508        9.5761252837
  O         2.0615554340        0.8492782695       15.6647557251
  O        -0.6339315063        1.1433823075        4.1829729536
  O         1.9856721511        1.3852381171       10.0137680003
  O         1.9320067494        3.1343853162       15.8931973701
  O         3.7331906842        1.9476131472        4.0511684014
  O         1.7254539996       -0.8171842492        9.7766942943
  O         0.0852088675        1.8727381960       15.8176765287
  O         2.8866678056       -2.4104426640       12.7500372874
  O         1.0982437884        0.7826102300        1.7460466850
  O        -0.2801448583        2.5595189683        6.9582733874
  O        -0.5849896024        3.6921495075       12.9663423176
  O         1.7290455100       -1.3685501241        1.5239398555
  O         1.0729140175        0.7268680664        6.8422393479
  O         0.6699879205        0.2796432938       12.7284115629
  O         3.2684035624        0.2574658993        1.3549832947
  O         1.9327638975        2.7610952358        7.5736200691
 Ca         3.7408396799       -1.5571074839        0.0973715491
 Ca         6.6631449502       -1.2499411808        5.7638747111
 Ca         5.8373183821        0.8528443998       11.1609001972
 Ca         3.2702944757       -2.2046549781        8.8048450850
 Ca         7.5517095695       -0.7670482441       14.2339786942
 Ca         5.2884745014        0.9781248135        2.3704799521
  C         3.3257114909       -3.3923051990        3.7253505469
  C         6.4710366074       -1.6281501543        9.1042511900
  C         5.0939796590        0.6299121500       15.0136260292
  C         4.1711763892       -2.5369900401       12.5307636923
  C         7.0313184152       -1.1709980592        0.4989793491
  C         4.8672154047        0.6490039907        6.7912386942
  O         5.6765055747       -3.8368715709        4.1607382060
  O         9.7379160367       -2.7030008044       10.0281546849
  O         7.9154523776        0.0552289571       16.2737146021
  O         4.1442674035       -0.6836256729        3.7978721031
  O         6.6138482322       -0.4990770166        9.6492140103
  O         5.3082229389        1.8799742659       14.7967267411
  O         8.2743017730       -0.7538943614        4.2409837372
  O         5.6202568291       -2.5066535821        9.4825381352
  O         4.6564019516        0.2808497294       16.1653245461
  O         7.6608873307       -4.1255042674       11.7791798465
  O         5.9456440139       -0.8528012281        1.1802238681
  O         4.0541549031        1.5841184614        6.6157893260
  O         3.9072233418        1.2383697003       12.1632399523
  O         6.6937232139       -4.7864590590        1.5907095412
  O         4.8688619791       -1.8255526928        6.9889145620
  O         4.8788406372       -1.6902122780       11.9625525287
  O         8.1764243485       -1.1939168560        1.1020158818
  O         6.1084555764        0.6738991142        6.9199879532
 Ca        -0.2577271587        3.9778332521       -0.4637944679
 Ca         3.3735232688        4.1491977206        6.0721417338
 Ca         2.9169050866        6.8910171002       11.3816019864
 Ca         0.4807573691        4.0538203823        8.5024159673
 Ca         3.5098357894        4.6982608179       14.1845998809
 Ca         2.1068925280        6.4060851581        2.7356006510
  C        -0.2915219404        5.5900910755        4.1018617916
  C         3.2052909642        4.0743924039       10.6645333245
  C         1.7877425603        6.4676605610       16.4485537405
  C        -0.0789023641        4.8927956108       13.1121090435
  C         3.1016382733        3.9271271798        1.6705633460
  C         2.4574773077        6.7280721161        7.9914460811
  O         1.5536559927        2.4347933208        5.3918747633
  O         4.3984412102        3.5986900759       10.6018997988
  O         2.8236643349        6.0117059255       15.8647824488
  O         0.1267194389        6.8815081244        4.0095607348
  O         4.0201245679        7.0527330863        9.5495732256
  O         2.4927493064        9.8477904942       15.5763113209
  O         3.3921312296        6.4025434491        4.5101203844
  O         2.4383427407        4.0186421698        9.6428816959
  O         0.5853408424        6.1962625446       16.0946436152
  O         2.9316986189        2.6005229652       13.5266457312
  O         0.9359414236        5.0925896522        1.3207756537
  O        -0.8660106983        8.0867038018        6.7821936729
  O         0.2327808683        8.4074672353       14.0511694884
  O         3.5540423986        2.7701286049        1.6514646939
  O         2.2042346952        5.6202492556        7.3479639024
  O         1.0191246738        5.1429348376       13.6378651093
  O         3.6876181328        5.0304321806        1.7616860801
  O         3.0748875458        7.7013108689        7.4229810723
 Ca         4.5360409205        2.6814556529       -0.3851456077
 Ca         7.5733051506        2.7321893342        6.0744444602
 Ca         5.9009801554        5.2546674248       11.6575198462
 Ca         3.9903135039        2.5066045202        8.7050638430
 Ca         7.4495539290        2.4438867765       13.8252898003
 Ca         5.9961724358        5.2350563721        2.7327225750
  C         4.8168096402        2.6266572772        4.2653932147
  C         7.9403639201        3.0894607309        9.8923651204
  C         6.5272837453        5.3042306710       15.7934790190
  C         4.0006963136        2.3391630137       12.8412028025
  C         7.4565595645        2.6572255458        1.5019661766
  C         5.9798505350        5.0285357449        7.0689503996
  O         5.9514104150        2.0060777910        4.4318077283
  O         9.1437220954        2.5026502377        9.8665016794
  O         7.6797647528        4.6999318858       15.6355162640
  O         4.7766937667        3.9328456447        4.2431848214
  O         7.9025145554        4.4037970447       10.0195333758
  O         6.5303341640        6.6030227891       15.9491723307
  O         7.7120545341        4.3676592252        4.3765736335
  O         6.8735447134        2.4011244610        9.7822628356
  O         5.4144190071        4.6349664064       15.8052132166
  O         7.6380115182        0.5427294144       12.4087694519
  O         6.2047537310        3.1700754333        1.4047702839
  O         5.0242622984        5.8133259224        6.8518088834
  O         4.3318261889        6.5455395839       13.1062278722
  O         7.5706525769        1.4386105206        1.8090312102
  O         5.7104122208        3.7146421723        7.2058749706
  O         5.0416451647        3.1281371801       12.8362725796
  O         8.4715757410        3.4520271559        1.3326137860
  O         7.2485445544        5.3870503093        7.0858033072
     120
 i =      225, E =     -2172.5552272780
 Ca         0.0280828553       -0.3341335832       -0.1299086479
 Ca         2.4578891479        0.1690512039        5.2532734845
 Ca         1.1058034518        2.5594617156       11.7685894010
 Ca        -0.2313810253        0.3529593860        8.6202027168
 Ca         2.8499274157       -0.2472151496       13.6994872567
 Ca         0.9159914550        2.4946477097        3.2814239418
  C        -0.4262055665       -0.0947065596        4.2058442554
  C         2.5036538088        0.2219366573        9.8199849521
  C         1.3935953263        1.9559750170       15.7697216730
  C        -0.2475136602       -0.1047267263       13.4171281749
  C         2.0484113409       -0.0883410940        1.6046403735
  C         1.0723823616        2.1033227839        6.6750356990
  O         0.6054872136       -0.8123774028        4.1639132987
  O         3.7814130293        0.1116012665        9.5685422840
  O         2.0613476890        0.8427075733       15.6633569845
  O        -0.6430946526        1.1404668148        4.1823035001
  O         1.9827909209        1.3837520698       10.0222324158
  O         1.9404337576        3.1271460204       15.8992259471
  O         3.7360388308        1.9460821857        4.0445958091
  O         1.7287313441       -0.8158980396        9.7750075964
  O         0.0884551087        1.8734224636       15.8197710701
  O         2.8865991577       -2.4118433859       12.7507796047
  O         1.0955763717        0.7806656385        1.7489671892
  O        -0.2804436598        2.5596975533        6.9553939769
  O        -0.5868005126        3.6928348649       12.9721050451
  O         1.7235312780       -1.3701721291        1.5230150066
  O         1.0736865919        0.7255983056        6.8498204109
  O         0.6711098134        0.2785866702       12.7338434595
  O         3.2687122791        0.2523302777        1.3614758539
  O         1.9355778866        2.7617181411        7.5733732927
 Ca         3.7388817240       -1.5564438830        0.0970852053
 Ca         6.6641845755       -1.2516092053        5.7625231016
 Ca         5.8410857844        0.8554527267       11.1601571237
 Ca         3.2718825701       -2.1998824100        8.7985528402
 Ca         7.5506870788       -0.7618801492       14.2371929270
 Ca         5.2884595513        0.9780207957        2.3696322945
  C         3.3263477498       -3.3900056260        3.7282213542
  C         6.4718033208       -1.6285708195        9.1048081137
  C         5.0935773379        0.6265178532       15.0196425644
  C         4.1711087519       -2.5379447614       12.5300472253
  C         7.0313705611       -1.1694663716        0.4997702049
  C         4.8609152015        0.6479202952        6.7847345612
  O         5.6760124656       -3.8435986141        4.1542337271
  O         9.7409767979       -2.6990680558       10.0339095519
  O         7.9188631896        0.0633622847       16.2751473401
  O         4.1510117492       -0.6856875651        3.8044438133
  O         6.6168457182       -0.4992562818        9.6491391759
  O         5.3101810561        1.8762209386       14.7930665027
  O         8.2735402184       -0.7612862729        4.2414366846
  O         5.6186242354       -2.5052029924        9.4824113280
  O         4.6529397791        0.2861003645       16.1735118364
  O         7.6621247555       -4.1238891373       11.7795330394
  O         5.9476184243       -0.8502916342        1.1807511848
  O         4.0483678255        1.5830558918        6.6104648915
  O         3.9118685251        1.2363463502       12.1651252081
  O         6.6922623556       -4.7896806368        1.5968053112
  O         4.8668419958       -1.8249152978        6.9871200936
  O         4.8771161902       -1.6908511663       11.9610787093
  O         8.1782448636       -1.1930631365        1.0994807528
  O         6.1004765915        0.6720459936        6.9196238333
 Ca        -0.2555250436        3.9759451219       -0.4606839383
 Ca         3.3754645411        4.1485264662        6.0722801953
 Ca         2.9220800347        6.8977973808       11.3855624755
 Ca         0.4785858466        4.0552735574        8.4989205151
 Ca         3.5063161804        4.7011324001       14.1764872727
 Ca         2.1121879104        6.4040223796        2.7322645264
  C        -0.2924885099        5.5852282617        4.1032778257
  C         3.2065974289        4.0777051503       10.6636574596
  C         1.7869984141        6.4676197255       16.4496090664
  C        -0.0788751760        4.8923151873       13.1120803314
  C         3.0991991458        3.9224611811        1.6716336364
  C         2.4586846433        6.7297881810        7.9917370408
  O         1.5570117155        2.4250142462        5.3858494432
  O         4.4000805160        3.6034278228       10.5986498853
  O         2.8235306184        6.0127400117       15.8646766114
  O         0.1312477920        6.8750229470        4.0045112200
  O         4.0230929690        7.0568070978        9.5505280921
  O         2.5009944062        9.8541863785       15.5738373472
  O         3.3945801551        6.3930671070        4.5103532773
  O         2.4364076480        4.0168445498        9.6433826603
  O         0.5841849493        6.1960461218       16.0984905928
  O         2.9280660172        2.5977410641       13.5258659585
  O         0.9328895632        5.0891156521        1.3218434555
  O        -0.8694829902        8.0843637880        6.7718307280
  O         0.2260206586        8.3970999349       14.0591735669
  O         3.5503222387        2.7650575307        1.6475081447
  O         2.2067525239        5.6221538804        7.3472862883
  O         1.0179137763        5.1407211608       13.6394050065
  O         3.6869711647        5.0250210843        1.7630802913
  O         3.0733644040        7.7058882349        7.4251734766
 Ca         4.5439953607        2.6945419879       -0.3871646929
 Ca         7.5700920129        2.7354592273        6.0784962399
 Ca         5.9040503041        5.2520223919       11.6543938223
 Ca         3.9801112820        2.4984032501        8.7059047554
 Ca         7.4513892185        2.4470433281       13.8266290746
 Ca         5.9926000635        5.2354703132        2.7345427973
  C         4.8173881763        2.6263974108        4.2629098168
  C         7.9446171971        3.0939719288        9.8974185692
  C         6.5322521361        5.3060945416       15.7930851421
  C         3.9991344512        2.3377800688       12.8421155295
  C         7.4566540791        2.6580269910        1.5043900666
  C         5.9792961951        5.0233837851        7.0709118837
  O         5.9534476191        2.0085117984        4.4316471068
  O         9.1526448948        2.5079006359        9.8742690979
  O         7.6829619301        4.6979531873       15.6330568611
  O         4.7780766943        3.9332932828        4.2446438800
  O         7.9065328470        4.4069873426       10.0215981574
  O         6.5331470653        6.6040903830       15.9494397556
  O         7.7067976405        4.3710537664        4.3746538328
  O         6.8786181266        2.4049815145        9.7834548647
  O         5.4173236790        4.6393657737       15.8037977005
  O         7.6354511608        0.5435945347       12.4104402038
  O         6.2055022549        3.1715047587        1.4008489335
  O         5.0306153457        5.8156877187        6.8524337539
  O         4.3342225775        6.5529021441       13.1074077152
  O         7.5698086100        1.4408154448        1.8161427192
  O         5.7036269476        3.7101551586        7.2097689479
  O         5.0359771872        3.1322422623       12.8368046647
  O         8.4720232485        3.4520276869        1.3343997789
  O         7.2514498051        5.3748152320        7.0849255960
     120
 i =      226, E =     -2172.5595714129
 Ca         0.0296191636       -0.3346772985       -0.1337167268
 Ca         2.4647348502        0.1797810049        5.2504650331
 Ca         1.1009878360        2.5620871193       11.7644915182
 Ca        -0.2334246033        0.3579431245        8.6236748607
 Ca         2.8470012079       -0.2466677886       13.7010797026
 Ca         0.8958280595        2.5004780778        3.2829647694
  C        -0.4330544510       -0.0974925494        4.2051787669
  C         2.5031932912        0.2242678278        9.8207038410
  C         1.3975709181        1.9514373015       15.7721948104
  C        -0.2469059830       -0.1103746341       13.4200364222
  C         2.0466047976       -0.0904269359        1.6080978934
  C         1.0738772850        2.1005996078        6.6760815609
  O         0.6015122055       -0.8082863375        4.1606160503
  O         3.7814483698        0.1233735799        9.5596880313
  O         2.0618937880        0.8357156486       15.6622152416
  O        -0.6518064506        1.1377531860        4.1820125056
  O         1.9798003362        1.3821141923       10.0310417761
  O         1.9487058179        3.1194472790       15.9046067156
  O         3.7390353237        1.9450815866        4.0370247919
  O         1.7319944263       -0.8147295359        9.7733742543
  O         0.0918952830        1.8736801755       15.8216596248
  O         2.8866130876       -2.4132192688       12.7514567436
  O         1.0934648448        0.7790678147        1.7525984122
  O        -0.2816837001        2.5592532802        6.9523612494
  O        -0.5887816549        3.6933880672       12.9777810044
  O         1.7175126825       -1.3715508451        1.5218345221
  O         1.0754348954        0.7244076208        6.8568715447
  O         0.6718338346        0.2771912417       12.7402586022
  O         3.2684026462        0.2462898049        1.3683766077
  O         1.9379975429        2.7631942903        7.5729271800
 Ca         3.7370537701       -1.5555135891        0.0968421069
 Ca         6.6656430703       -1.2542032149        5.7609565469
 Ca         5.8446766864        0.8579511154       11.1598123052
 Ca         3.2741579243       -2.1961623746        8.7931413216
 Ca         7.5494724561       -0.7581725423       14.2394031554
 Ca         5.2886006720        0.9768526698        2.3691933555
  C         3.3267552340       -3.3876859979        3.7315133282
  C         6.4731657799       -1.6288185068        9.1059998353
  C         5.0944034390        0.6235611244       15.0262069452
  C         4.1710163676       -2.5393294329       12.5287396823
  C         7.0317373470       -1.1688783706        0.5008188997
  C         4.8545597217        0.6462648014        6.7789864353
  O         5.6749913846       -3.8496660681        4.1482957552
  O         9.7427602773       -2.6955806941       10.0408528308
  O         7.9207709393        0.0709938277       16.2749421421
  O         4.1560443112       -0.6884140481        3.8098308656
  O         6.6202659489       -0.4994012953        9.6491048592
  O         5.3125265531        1.8727980139       14.7906348487
  O         8.2734419848       -0.7690928261        4.2408391883
  O         5.6176297443       -2.5035717074        9.4822021942
  O         4.6505110546        0.2916540650       16.1816208496
  O         7.6632268421       -4.1213250595       11.7788387127
  O         5.9496469498       -0.8487899972        1.1811877350
  O         4.0433018111        1.5816932717        6.6048494890
  O         3.9168938388        1.2341752284       12.1679564682
  O         6.6904352929       -4.7930509207        1.6020274507
  O         4.8653476285       -1.8237376760        6.9852671919
  O         4.8744879662       -1.6925076647       11.9570268904
  O         8.1801899371       -1.1925613696        1.0969322287
  O         6.0925174875        0.6692390967        6.9194766536
 Ca        -0.2532928163        3.9746221541       -0.4582119609
 Ca         3.3764942341        4.1481656352        6.0721521765
 Ca         2.9251782692        6.9049794976       11.3903474247
 Ca         0.4770383805        4.0565490539        8.4953520037
 Ca         3.5022687708        4.7038118103       14.1678684894
 Ca         2.1175626656        6.4020314395        2.7283740750
  C        -0.2929909396        5.5810782403        4.1048847666
  C         3.2086289118        4.0817798937       10.6628687084
  C         1.7863825498        6.4677607735       16.4503540312
  C        -0.0795261867        4.8921622311       13.1128510407
  C         3.0968186606        3.9180490603        1.6723086393
  C         2.4597541032        6.7314332098        7.9917200346
  O         1.5570139064        2.4150419472        5.3790067572
  O         4.4022504371        3.6070161197       10.5940922213
  O         2.8235626175        6.0138862196       15.8650230996
  O         0.1369497441        6.8695805810        3.9992228916
  O         4.0243862198        7.0601572487        9.5523007412
  O         2.5059443463        9.8595106344       15.5732678282
  O         3.3962628833        6.3818832495        4.5102671964
  O         2.4356397645        4.0160817909        9.6434007532
  O         0.5829897592        6.1958801450       16.1023571270
  O         2.9234224002        2.5949600137       13.5242963551
  O         0.9299713858        5.0863748995        1.3228730889
  O        -0.8724082799        8.0829269103        6.7638257703
  O         0.2193964461        8.3857993255       14.0682110836
  O         3.5465696793        2.7603284478        1.6434145184
  O         2.2083091307        5.6244510535        7.3461656913
  O         1.0157028682        5.1386196874       13.6427130467
  O         3.6862225123        5.0203079142        1.7642363395
  O         3.0716940331        7.7104287678        7.4275467531
 Ca         4.5516312283        2.7074656853       -0.3887835072
 Ca         7.5661219975        2.7381840102        6.0840469367
 Ca         5.9069494463        5.2493729820       11.6515291885
 Ca         3.9700775926        2.4899424669        8.7069779289
 Ca         7.4531652427        2.4499634935       13.8277955474
 Ca         5.9881607402        5.2353757000        2.7356072795
  C         4.8180024070        2.6261852160        4.2601984998
  C         7.9490889562        3.0978449669        9.9026371183
  C         6.5371960967        5.3076506964       15.7924940223
  C         3.9977181527        2.3365048820       12.8429856426
  C         7.4568531361        2.6592145493        1.5066546070
  C         5.9788702163        5.0178069678        7.0727888166
  O         5.9555174007        2.0113827760        4.4306963263
  O         9.1608947754        2.5135685241        9.8838806736
  O         7.6859322498        4.6955994946       15.6310803036
  O         4.7792991885        3.9336995753        4.2464923684
  O         7.9101566730        4.4100669340       10.0242927458
  O         6.5367463643        6.6052025450       15.9496461426
  O         7.7021169432        4.3741551408        4.3722597726
  O         6.8836304202        2.4084476452        9.7847546531
  O         5.4196057839        4.6433882427       15.8018201988
  O         7.6331685419        0.5450050548       12.4125853515
  O         6.2064043958        3.1733489224        1.3970361058
  O         5.0368345643        5.8173771916        6.8528213978
  O         4.3371549625        6.5600951582       13.1084150029
  O         7.5689025010        1.4432651978        1.8225416636
  O         5.6967868264        3.7051618187        7.2136587323
  O         5.0310586511        3.1362296656       12.8373252646
  O         8.4727357851        3.4524543575        1.3364884325
  O         7.2543174744        5.3606291853        7.0842884805
     120
 i =      227, E =     -2172.5638552154
 Ca         0.0318733737       -0.3355082628       -0.1374707458
 Ca         2.4698580131        0.1896719917        5.2463110125
 Ca         1.0956058795        2.5642312648       11.7614339428
 Ca        -0.2354291385        0.3634437169        8.6269529829
 Ca         2.8436697163       -0.2463714039       13.7018362663
 Ca         0.8756478725        2.5061067639        3.2855298667
  C        -0.4396413917       -0.1009620087        4.2041758360
  C         2.5025854992        0.2267990231        9.8208086205
  C         1.4012826885        1.9463609426       15.7747248728
  C        -0.2462646595       -0.1156291074       13.4240071545
  C         2.0431140958       -0.0926896168        1.6114696040
  C         1.0744308653        2.0969156169        6.6764535432
  O         0.5971693106       -0.8046593598        4.1578235467
  O         3.7811631333        0.1347554273        9.5513262194
  O         2.0609169540        0.8278774651       15.6614677626
  O        -0.6605605784        1.1343745046        4.1817478843
  O         1.9759392012        1.3817106725       10.0396010362
  O         1.9572539228        3.1109828294       15.9097782521
  O         3.7426525784        1.9445593298        4.0299136625
  O         1.7354363834       -0.8139512497        9.7719477808
  O         0.0949831054        1.8739146593       15.8235303875
  O         2.8864921870       -2.4154816611       12.7521227981
  O         1.0905883917        0.7776619971        1.7565580820
  O        -0.2831415633        2.5584099156        6.9494722465
  O        -0.5914116806        3.6940424007       12.9827403425
  O         1.7101940318       -1.3726630277        1.5204269636
  O         1.0767180676        0.7220976631        6.8627968328
  O         0.6714289342        0.2751005235       12.7467147858
  O         3.2663933834        0.2396700646        1.3752302711
  O         1.9391587115        2.7644001891        7.5722997789
 Ca         3.7348661948       -1.5538759744        0.0970596760
 Ca         6.6660910001       -1.2552099857        5.7600679627
 Ca         5.8487607073        0.8610299012       11.1592674332
 Ca         3.2755082262       -2.1929117780        8.7888828421
 Ca         7.5483720080       -0.7523623161       14.2421851113
 Ca         5.2887772813        0.9770507398        2.3676515649
  C         3.3266594923       -3.3866921838        3.7333205405
  C         6.4743115109       -1.6287614438        9.1066955816
  C         5.0937545340        0.6210022406       15.0317657183
  C         4.1704632444       -2.5403805496       12.5271236932
  C         7.0321029515       -1.1678037513        0.5013054403
  C         4.8481852573        0.6442928027        6.7736159948
  O         5.6730883946       -3.8563223461        4.1438938087
  O         9.7462873904       -2.6907614527       10.0478759271
  O         7.9229564406        0.0796670981       16.2762761104
  O         4.1619873219       -0.6908593782        3.8145730782
  O         6.6231072999       -0.4992805558        9.6494842616
  O         5.3150466672        1.8692436519       14.7879051818
  O         8.2739888105       -0.7782026874        4.2401824769
  O         5.6156783755       -2.5018693996        9.4813254194
  O         4.6481779660        0.2974693961       16.1888412270
  O         7.6633845806       -4.1177628919       11.7777837330
  O         5.9517031250       -0.8472893452        1.1817860140
  O         4.0376953229        1.5803419785        6.5993249034
  O         3.9203294897        1.2317570270       12.1692516623
  O         6.6880412992       -4.7978210478        1.6061044332
  O         4.8625488246       -1.8231690777        6.9836977721
  O         4.8719546106       -1.6929129939       11.9526145979
  O         8.1824006509       -1.1917117844        1.0948005661
  O         6.0847919725        0.6662289374        6.9181883182
 Ca        -0.2516154700        3.9729076905       -0.4572575062
 Ca         3.3782068014        4.1476863164        6.0728896866
 Ca         2.9295326468        6.9106498567       11.3940080122
 Ca         0.4759058177        4.0574148834        8.4918788864
 Ca         3.4991138099        4.7067640946       14.1596182167
 Ca         2.1231454286        6.3985719462        2.7242828523
  C        -0.2939082014        5.5791996124        4.1055862360
  C         3.2110170095        4.0848906503       10.6621796817
  C         1.7859473098        6.4676495490       16.4509110446
  C        -0.0804989522        4.8918842780       13.1140271583
  C         3.0943382501        3.9129542629        1.6730837694
  C         2.4611697317        6.7334076191        7.9918518634
  O         1.5578763882        2.4052641675        5.3751825331
  O         4.4040039629        3.6098323956       10.5900155677
  O         2.8236524144        6.0149934830       15.8657620102
  O         0.1430304236        6.8657330242        3.9945913802
  O         4.0276215876        7.0634271060        9.5529086637
  O         2.5114778175        9.8674800575       15.5745918557
  O         3.3977213711        6.3702979577        4.5111501938
  O         2.4360793845        4.0158758873        9.6440904898
  O         0.5819101230        6.1952799400       16.1060832018
  O         2.9187989675        2.5917393192       13.5233797825
  O         0.9275427899        5.0832345541        1.3240495306
  O        -0.8759561382        8.0822093198        6.7557039036
  O         0.2139175693        8.3759053382       14.0774954263
  O         3.5441696651        2.7550991267        1.6393889608
  O         2.2098869699        5.6264947836        7.3455620694
  O         1.0139449501        5.1365535538       13.6475670867
  O         3.6842022313        5.0159777120        1.7652487780
  O         3.0710164877        7.7142256608        7.4294134735
 Ca         4.5590915981        2.7196566877       -0.3909436571
 Ca         7.5629288088        2.7410315162        6.0900856029
 Ca         5.9103705135        5.2471761247       11.6496694553
 Ca         3.9603031289        2.4820660497        8.7082672471
 Ca         7.4550805123        2.4528584532       13.8282029183
 Ca         5.9842500165        5.2361301966        2.7361530996
  C         4.8196594327        2.6260244830        4.2576612146
  C         7.9545800981        3.1024423574        9.9075153607
  C         6.5430682527        5.3099212334       15.7917152053
  C         3.9951798028        2.3350051665       12.8438445288
  C         7.4572125549        2.6603358878        1.5088870046
  C         5.9787003567        5.0126571297        7.0745524934
  O         5.9585893815        2.0139534626        4.4297844992
  O         9.1683902370        2.5194368124        9.8934522771
  O         7.6896070756        4.6943190981       15.6291533854
  O         4.7807149357        3.9338826489        4.2484091381
  O         7.9146227068        4.4139607957       10.0269015492
  O         6.5419529383        6.6070369942       15.9502204556
  O         7.6975828958        4.3763530048        4.3702404410
  O         6.8908109362        2.4126112154        9.7860230514
  O         5.4229002708        4.6477202139       15.7994384568
  O         7.6312226621        0.5463255061       12.4139902977
  O         6.2072447517        3.1749713097        1.3934376943
  O         5.0430602991        5.8191197870        6.8530610608
  O         4.3405888029        6.5671586591       13.1099593687
  O         7.5685427869        1.4456344346        1.8288897248
  O         5.6895844553        3.7006002929        7.2171127178
  O         5.0257405865        3.1398384386       12.8379380928
  O         8.4735936348        3.4532558242        1.3384608161
  O         7.2570405466        5.3463923173        7.0838919084
     120
 i =      228, E =     -2172.5680925814
 Ca         0.0342376878       -0.3363354230       -0.1412910422
 Ca         2.4752400753        0.1990540592        5.2418688115
 Ca         1.0904086076        2.5666598224       11.7584757253
 Ca        -0.2377366635        0.3686268486        8.6302986731
 Ca         2.8405184145       -0.2457638964       13.7028408730
 Ca         0.8550860359        2.5120124283        3.2877172124
  C        -0.4456716780       -0.1045357332        4.2030078349
  C         2.5022516377        0.2293970431        9.8209527752
  C         1.4051735313        1.9413545768       15.7771330314
  C        -0.2453105782       -0.1209800775       13.4281064519
  C         2.0397995664       -0.0950510742        1.6146832067
  C         1.0750887069        2.0931389416        6.6764921947
  O         0.5926965519       -0.8007500598        4.1551348576
  O         3.7809501990        0.1458927010        9.5435607696
  O         2.0601512764        0.8202376745       15.6607179216
  O        -0.6693554418        1.1303827386        4.1816193748
  O         1.9721818316        1.3814792901       10.0482494683
  O         1.9659960608        3.1023610542       15.9149779931
  O         3.7463905165        1.9442639034        4.0225351821
  O         1.7390447803       -0.8130105248        9.7706256312
  O         0.0983575283        1.8740012092       15.8253136709
  O         2.8861587564       -2.4177857275       12.7528779543
  O         1.0878065215        0.7762552292        1.7601328704
  O        -0.2841917607        2.5575743935        6.9464169677
  O        -0.5943547897        3.6944540808       12.9871831856
  O         1.7030080310       -1.3737601799        1.5188471393
  O         1.0785818052        0.7194373717        6.8691810189
  O         0.6711858961        0.2730601497       12.7531898760
  O         3.2643770119        0.2328917032        1.3821760087
  O         1.9403513610        2.7654219366        7.5715133100
 Ca         3.7326582204       -1.5524423101        0.0972696817
 Ca         6.6661344948       -1.2566029755        5.7590109911
 Ca         5.8527873214        0.8640113776       11.1590110008
 Ca         3.2768015171       -2.1897541435        8.7848613567
 Ca         7.5464895247       -0.7467834459       14.2448711884
 Ca         5.2892183362        0.9768924343        2.3663465031
  C         3.3266111276       -3.3854198335        3.7359064185
  C         6.4755637416       -1.6286302613        9.1078042394
  C         5.0936378990        0.6183536698       15.0372790033
  C         4.1698688960       -2.5414142145       12.5255779875
  C         7.0324113227       -1.1670744340        0.5017145463
  C         4.8421036616        0.6422826813        6.7684453225
  O         5.6712721379       -3.8634694038        4.1399613333
  O         9.7492098168       -2.6861790849       10.0551030709
  O         7.9247969315        0.0885354941       16.2772849053
  O         4.1673729285       -0.6924094140        3.8186252087
  O         6.6258094883       -0.4990296140        9.6497816877
  O         5.3175088559        1.8653320330       14.7856434811
  O         8.2746983052       -0.7874505346        4.2395379833
  O         5.6138862263       -2.4998566238        9.4805453183
  O         4.6461382400        0.3029538379       16.1960115958
  O         7.6635240285       -4.1137444890       11.7764743617
  O         5.9535348702       -0.8462249313        1.1820761836
  O         4.0321393664        1.5786329566        6.5935840664
  O         3.9237698469        1.2293419246       12.1704383610
  O         6.6852280586       -4.8027135292        1.6094802081
  O         4.8598805858       -1.8226919010        6.9825235833
  O         4.8694951947       -1.6934757834       11.9481730284
  O         8.1845129468       -1.1909937820        1.0927799745
  O         6.0776796530        0.6634444691        6.9169950416
 Ca        -0.2498758669        3.9710591401       -0.4565955495
 Ca         3.3799204163        4.1476661432        6.0733564815
 Ca         2.9331933823        6.9161737474       11.3978138966
 Ca         0.4747207104        4.0587847696        8.4885770842
 Ca         3.4956579844        4.7097724517       14.1511620399
 Ca         2.1285069541        6.3949426333        2.7199071148
  C        -0.2943609758        5.5770814801        4.1060098471
  C         3.2133750641        4.0888877892       10.6615835314
  C         1.7856324189        6.4674122659       16.4512644429
  C        -0.0818041527        4.8916209349       13.1153292220
  C         3.0920794887        3.9079602343        1.6735901889
  C         2.4625018875        6.7353151020        7.9918313360
  O         1.5586006718        2.3960978650        5.3707599857
  O         4.4055694958        3.6121555208       10.5853645713
  O         2.8239585995        6.0158967935       15.8669651613
  O         0.1489599560        6.8628219674        3.9899419327
  O         4.0306047185        7.0662318486        9.5534662460
  O         2.5173140807        9.8787050847       15.5759672248
  O         3.3994740629        6.3591500204        4.5120809217
  O         2.4365602069        4.0161908478        9.6445015204
  O         0.5810806839        6.1943900235       16.1093895459
  O         2.9139720375        2.5886968448       13.5223802247
  O         0.9252252170        5.0806490993        1.3252234019
  O        -0.8791921161        8.0819824634        6.7478063062
  O         0.2084635498        8.3658828509       14.0872454363
  O         3.5422954123        2.7499784197        1.6353658459
  O         2.2111451539        5.6284541223        7.3455046540
  O         1.0118962874        5.1345723790       13.6526344056
  O         3.6821646978        5.0118183058        1.7657099813
  O         3.0704525911        7.7177106702        7.4312670377
 Ca         4.5666744119        2.7319483541       -0.3926926918
 Ca         7.5595193544        2.7439758904        6.0959883629
 Ca         5.9141406906        5.2449037584       11.6483178348
 Ca         3.9509879465        2.4742687056        8.7097214718
 Ca         7.4571009752        2.4559646433       13.8284173321
 Ca         5.9805648706        5.2371117500        2.7368531801
  C         4.8212666933        2.6257955027        4.2550921673
  C         7.9602322780        3.1068836686        9.9123774657
  C         6.5485047929        5.3121352064       15.7905656361
  C         3.9926824590        2.3337361580       12.8446369184
  C         7.4575607346        2.6613742669        1.5109041143
  C         5.9783702386        5.0074031372        7.0764389484
  O         5.9616303943        2.0164399490        4.4289105827
  O         9.1754726122        2.5252576643        9.9031723939
  O         7.6930793472        4.6930792271       15.6272122896
  O         4.7819100080        3.9339496116        4.2501522950
  O         7.9189622044        4.4178101611       10.0296969628
  O         6.5474179100        6.6090316767       15.9507277008
  O         7.6924333946        4.3781616086        4.3679089255
  O         6.8982792882        2.4167127889        9.7872677862
  O         5.4260213158        4.6517341451       15.7966876147
  O         7.6291386659        0.5476819598       12.4157791642
  O         6.2082114492        3.1767125990        1.3898022896
  O         5.0491905347        5.8206971402        6.8535823687
  O         4.3442489828        6.5739446697       13.1111843113
  O         7.5680489086        1.4477290805        1.8348221795
  O         5.6820887086        3.6959791454        7.2202430917
  O         5.0208245862        3.1435521754       12.8385347658
  O         8.4744361064        3.4540383032        1.3406299031
  O         7.2594023940        5.3320953393        7.0836360143
     120
 i =      229, E =     -2172.5719113493
 Ca         0.0372082974       -0.3368721931       -0.1448697345
 Ca         2.4782660676        0.2084199573        5.2358819602
 Ca         1.0843228246        2.5693979297       11.7566708293
 Ca        -0.2396792906        0.3737721880        8.6337959502
 Ca         2.8374636916       -0.2457923929       13.7032220785
 Ca         0.8339307993        2.5164418630        3.2893110532
  C        -0.4526828085       -0.1086171286        4.2017023729
  C         2.5023521056        0.2324174986        9.8207596798
  C         1.4092220247        1.9363300339       15.7796522296
  C        -0.2445354076       -0.1260746989       13.4321881567
  C         2.0358904050       -0.0976972794        1.6184945481
  C         1.0755283574        2.0896041164        6.6752903576
  O         0.5883082190       -0.7969492279        4.1524384813
  O         3.7811513736        0.1572436412        9.5346294425
  O         2.0590996075        0.8118348827       15.6597971242
  O        -0.6789767618        1.1263063784        4.1812684926
  O         1.9679513767        1.3810775921       10.0565044091
  O         1.9747461871        3.0943194534       15.9213375408
  O         3.7501801800        1.9445316155        4.0158788032
  O         1.7434874591       -0.8121186413        9.7698049508
  O         0.1021643582        1.8743423639       15.8264382862
  O         2.8858811527       -2.4198379555       12.7533415076
  O         1.0850191020        0.7752751556        1.7639116436
  O        -0.2854061171        2.5566811615        6.9431717130
  O        -0.5974437342        3.6943559879       12.9909431028
  O         1.6952613502       -1.3751301036        1.5174674351
  O         1.0809534442        0.7169815947        6.8751073686
  O         0.6712439498        0.2708688614       12.7587446845
  O         3.2611606666        0.2260575405        1.3894447170
  O         1.9407203795        2.7666426592        7.5704549805
 Ca         3.7302958298       -1.5511209192        0.0975438634
 Ca         6.6665939087       -1.2586253712        5.7575981276
 Ca         5.8559565617        0.8671419646       11.1582564520
 Ca         3.2786461600       -2.1865170916        8.7798189105
 Ca         7.5450557677       -0.7413853727       14.2476852337
 Ca         5.2883409163        0.9764071869        2.3650268861
  C         3.3263799063       -3.3832122395        3.7380366030
  C         6.4776894270       -1.6291875802        9.1096302119
  C         5.0924590606        0.6154149688       15.0427877714
  C         4.1698064862       -2.5424435753       12.5243027723
  C         7.0333761104       -1.1668239672        0.5022066344
  C         4.8361319315        0.6405673325        6.7637890049
  O         5.6697914512       -3.8710205182        4.1361684930
  O         9.7520069093       -2.6803499071       10.0615985299
  O         7.9263250377        0.0963130851       16.2788677885
  O         4.1713211261       -0.6932179731        3.8220813369
  O         6.6276161235       -0.4990921831        9.6501759971
  O         5.3204320836        1.8607436027       14.7839566642
  O         8.2758262699       -0.7960163016        4.2395481738
  O         5.6129282188       -2.4982618673        9.4794941140
  O         4.6438462764        0.3075977398       16.2023434056
  O         7.6637940959       -4.1097215625       11.7755429720
  O         5.9555347506       -0.8457436982        1.1821902264
  O         4.0262470679        1.5776459253        6.5874293783
  O         3.9278612921        1.2267554726       12.1733904677
  O         6.6814702452       -4.8083960612        1.6121123184
  O         4.8577338834       -1.8213414329        6.9799420829
  O         4.8672347456       -1.6952113054       11.9430954991
  O         8.1867843539       -1.1909003156        1.0910201325
  O         6.0711245531        0.6621468773        6.9165639589
 Ca        -0.2472861123        3.9696805519       -0.4554806263
 Ca         3.3819584784        4.1475801698        6.0737600721
 Ca         2.9365099368        6.9222976810       11.4013230262
 Ca         0.4738057855        4.0609107242        8.4857982692
 Ca         3.4915270147        4.7122886558       14.1434658681
 Ca         2.1326144355        6.3920840871        2.7156999033
  C        -0.2930298377        5.5738307461        4.1053510994
  C         3.2147758693        4.0928970609       10.6612828325
  C         1.7853986304        6.4681307356       16.4513846532
  C        -0.0835083186        4.8917159625       13.1172170757
  C         3.0899207808        3.9026778971        1.6735657072
  C         2.4635030395        6.7378118186        7.9913873212
  O         1.5585471496        2.3875409892        5.3669302068
  O         4.4071209127        3.6140944348       10.5795084508
  O         2.8239995744        6.0170846685       15.8677235941
  O         0.1545213227        6.8597170467        3.9855043797
  O         4.0326293318        7.0691581082        9.5541125533
  O         2.5247225021        9.8862540300       15.5749444983
  O         3.4017629393        6.3485429411        4.5124229926
  O         2.4363298515        4.0163566395        9.6444552318
  O         0.5803590265        6.1942132512       16.1127459549
  O         2.9088640179        2.5864994005       13.5206727967
  O         0.9237670038        5.0789204507        1.3259845670
  O        -0.8835152257        8.0821392952        6.7392540492
  O         0.2024562349        8.3563269074       14.0975006581
  O         3.5415846370        2.7447483934        1.6303127283
  O         2.2123819476        5.6312105580        7.3461156358
  O         1.0096562545        5.1332113052       13.6584034235
  O         3.6792556375        5.0071351615        1.7648702081
  O         3.0701178741        7.7215928545        7.4327438279
 Ca         4.5739132694        2.7443304185       -0.3945871530
 Ca         7.5552629204        2.7470737034        6.1016404440
 Ca         5.9181908686        5.2425449851       11.6470967972
 Ca         3.9417293849        2.4661977913        8.7112054363
 Ca         7.4587277255        2.4592067842       13.8288454063
 Ca         5.9766188302        5.2377371073        2.7374911422
  C         4.8232378303        2.6255625384        4.2527655638
  C         7.9660468927        3.1111392033        9.9172598276
  C         6.5523412192        5.3134466464       15.7893694535
  C         3.9903831574        2.3331014629       12.8455624625
  C         7.4576405461        2.6625048109        1.5128416890
  C         5.9778240491        5.0018343128        7.0782854517
  O         5.9642918647        2.0186941615        4.4274870292
  O         9.1825398271        2.5314506535        9.9131300578
  O         7.6958201719        4.6918890711       15.6253440700
  O         4.7834067603        3.9338297795        4.2518417868
  O         7.9225823853        4.4223004140       10.0333027287
  O         6.5535499947        6.6108764496       15.9505577021
  O         7.6870612361        4.3802963316        4.3660605730
  O         6.9058552120        2.4200049950        9.7884297296
  O         5.4281245383        4.6547335908       15.7943035557
  O         7.6267843787        0.5493314975       12.4172939990
  O         6.2090348243        3.1786271553        1.3865971510
  O         5.0551443043        5.8215492685        6.8540744334
  O         4.3485723987        6.5805367338       13.1125886523
  O         7.5670740970        1.4494438421        1.8410087951
  O         5.6740977780        3.6915928011        7.2229827649
  O         5.0166819580        3.1475849362       12.8391393696
  O         8.4749007396        3.4546561837        1.3429146319
  O         7.2611448733        5.3179761052        7.0835106082
     120
 i =      230, E =     -2172.5756956709
 Ca         0.0402903551       -0.3376098792       -0.1488428385
 Ca         2.4811680002        0.2166761718        5.2291430104
 Ca         1.0786108396        2.5724574555       11.7551547412
 Ca        -0.2421195142        0.3785683314        8.6373013373
 Ca         2.8346997902       -0.2451438401       13.7039147916
 Ca         0.8121187762        2.5214512279        3.2909805186
  C        -0.4592081728       -0.1125558516        4.2000612536
  C         2.5028058697        0.2357578993        9.8205691599
  C         1.4135420546        1.9311304573       15.7819479878
  C        -0.2433268788       -0.1315360949       13.4371053807
  C         2.0312045212       -0.1003708284        1.6219822689
  C         1.0759225151        2.0856397875        6.6733576375
  O         0.5841491864       -0.7934908806        4.1500021184
  O         3.7805762309        0.1673677164        9.5251637313
  O         2.0572600540        0.8034340594       15.6583211355
  O        -0.6883559778        1.1220190809        4.1813862474
  O         1.9635439644        1.3811638070       10.0645004757
  O         1.9836450760        3.0871979243       15.9279129730
  O         3.7543062679        1.9454300667        4.0094325331
  O         1.7485946575       -0.8112718458        9.7688884016
  O         0.1066584931        1.8743888769       15.8274431934
  O         2.8851477380       -2.4224522507       12.7540263992
  O         1.0821041193        0.7743689461        1.7682641931
  O        -0.2866586107        2.5558052008        6.9396526737
  O        -0.6017497637        3.6938715904       12.9939277429
  O         1.6874303456       -1.3761190221        1.5160371486
  O         1.0847778640        0.7147513509        6.8810880446
  O         0.6708592012        0.2686528971       12.7634009115
  O         3.2578878713        0.2183111861        1.3965694568
  O         1.9410602877        2.7677575359        7.5685694803
 Ca         3.7276353778       -1.5497215583        0.0977912801
 Ca         6.6661431083       -1.2605232948        5.7563321202
 Ca         5.8595166914        0.8704699777       11.1576813564
 Ca         3.2799623215       -2.1835415913        8.7757604238
 Ca         7.5425530745       -0.7356580627       14.2504686100
 Ca         5.2882132095        0.9759469557        2.3634761644
  C         3.3257871124       -3.3818123007        3.7412583953
  C         6.4798098671       -1.6293320436        9.1114425230
  C         5.0918037162        0.6124903584       15.0475187768
  C         4.1688614210       -2.5433608524       12.5224725524
  C         7.0341742604       -1.1669732532        0.5023064436
  C         4.8310409209        0.6392002385        6.7593674530
  O         5.6681608946       -3.8778772287        4.1330910435
  O         9.7543555366       -2.6744658578       10.0673659156
  O         7.9276900760        0.1037788149       16.2808237137
  O         4.1745071869       -0.6919524761        3.8233595320
  O         6.6291770581       -0.4985654547        9.6510788394
  O         5.3225064892        1.8555277410       14.7829113344
  O         8.2767890727       -0.8051197297        4.2400305937
  O         5.6114700709       -2.4962933160        9.4784108265
  O         4.6429494563        0.3117513906       16.2095554080
  O         7.6643451043       -4.1048583710       11.7735293547
  O         5.9572579797       -0.8458042543        1.1821077718
  O         4.0203135564        1.5765786674        6.5817542556
  O         3.9307856702        1.2244518735       12.1760462079
  O         6.6768865145       -4.8153508872        1.6131848124
  O         4.8542903265       -1.8208629153        6.9776874422
  O         4.8648304806       -1.6959536596       11.9374113559
  O         8.1889733937       -1.1905395780        1.0891815650
  O         6.0656267391        0.6618925034        6.9161380356
 Ca        -0.2448371526        3.9675916003       -0.4554399430
 Ca         3.3841001764        4.1482822928        6.0744386428
 Ca         2.9391437995        6.9282854319       11.4046201532
 Ca         0.4732813288        4.0631643015        8.4831496145
 Ca         3.4872830006        4.7151541056       14.1354201487
 Ca         2.1370401062        6.3882034425        2.7111430753
  C        -0.2915766516        5.5718881275        4.1046517484
  C         3.2158656078        4.0977274866       10.6608767562
  C         1.7852690040        6.4685871310       16.4509952929
  C        -0.0858008343        4.8913359604       13.1194223869
  C         3.0877266642        3.8970020960        1.6729383609
  C         2.4644049722        6.7402294716        7.9914079334
  O         1.5582825788        2.3797387616        5.3633367339
  O         4.4080333580        3.6153300740       10.5731618950
  O         2.8249560216        6.0181043882       15.8694109753
  O         0.1584151406        6.8591014862        3.9807495560
  O         4.0350981919        7.0714767909        9.5546220662
  O         2.5307758301        9.8932176742       15.5736776932
  O         3.4048241500        6.3390424989        4.5133104457
  O         2.4368051254        4.0175219866        9.6437617624
  O         0.5801444068        6.1932517084       16.1153678688
  O         2.9039660194        2.5848704687       13.5188933306
  O         0.9222545318        5.0774853153        1.3268183762
  O        -0.8881574402        8.0815595243        6.7302827486
  O         0.1960303778        8.3487650281       14.1069976976
  O         3.5410180458        2.7398072083        1.6249779059
  O         2.2130979193        5.6340380321        7.3471313218
  O         1.0082149375        5.1317970738       13.6653799498
  O         3.6764475645        5.0015966970        1.7619360676
  O         3.0706934954        7.7245564085        7.4337197141
 Ca         4.5815788174        2.7559178817       -0.3960988454
 Ca         7.5511732801        2.7502147025        6.1077822779
 Ca         5.9226924529        5.2400647257       11.6465813179
 Ca         3.9329250877        2.4589429203        8.7127986388
 Ca         7.4603120715        2.4628358422       13.8287295990
 Ca         5.9730416219        5.2392072813        2.7378154430
  C         4.8256370133        2.6255982111        4.2504771064
  C         7.9724258250        3.1160789839        9.9222110318
  C         6.5567072663        5.3146635431       15.7883310713
  C         3.9877318301        2.3326389181       12.8463500012
  C         7.4577739330        2.6631301466        1.5146066097
  C         5.9772057564        4.9962566836        7.0800610548
  O         5.9667052114        2.0202439414        4.4261697438
  O         9.1896445192        2.5379020642        9.9216662870
  O         7.6987852070        4.6914707629       15.6236136824
  O         4.7847359050        3.9334195558        4.2535793968
  O         7.9271748090        4.4287571587       10.0379848788
  O         6.5606582442        6.6127065339       15.9500485995
  O         7.6812006458        4.3823619173        4.3639580134
  O         6.9142421873        2.4234613471        9.7899341773
  O         5.4303767947        4.6571337571       15.7916156518
  O         7.6238517758        0.5507593108       12.4193897600
  O         6.2102944089        3.1806418758        1.3837892186
  O         5.0615344159        5.8223291038        6.8550629383
  O         4.3532243392        6.5869649797       13.1139788693
  O         7.5659870139        1.4503590789        1.8470438871
  O         5.6657904438        3.6878341870        7.2256610518
  O         5.0126951870        3.1514647267       12.8398488736
  O         8.4751147876        3.4552847031        1.3456443845
  O         7.2622359746        5.3031408139        7.0831370172
     120
 i =      231, E =     -2172.5794428436
 Ca         0.0435927231       -0.3382988776       -0.1530210753
 Ca         2.4830240628        0.2245080320        5.2217464386
 Ca         1.0728296134        2.5756233278       11.7541668238
 Ca        -0.2443511818        0.3831635254        8.6406146453
 Ca         2.8323270814       -0.2443144231       13.7047315281
 Ca         0.7899374346        2.5259285934        3.2923497832
  C        -0.4661615324       -0.1170889781        4.1982239866
  C         2.5034949992        0.2392580237        9.8202193560
  C         1.4181390670        1.9263591725       15.7842500968
  C        -0.2417580857       -0.1373612452       13.4429559560
  C         2.0263144751       -0.1030816902        1.6258188502
  C         1.0765114897        2.0822046907        6.6704626892
  O         0.5802840282       -0.7905519248        4.1475444391
  O         3.7796902899        0.1765744841        9.5148454278
  O         2.0553534377        0.7953088636       15.6565475791
  O        -0.6976762866        1.1180420874        4.1817521700
  O         1.9590417418        1.3809820089       10.0722175497
  O         1.9922844838        3.0815076039       15.9351495265
  O         3.7580083729        1.9468928276        4.0036104538
  O         1.7542880857       -0.8106067474        9.7681886731
  O         0.1118650085        1.8744941733       15.8279166941
  O         2.8844187276       -2.4248745297       12.7546568730
  O         1.0796590725        0.7738428308        1.7733984266
  O        -0.2882520390        2.5547881118        6.9359428679
  O        -0.6062152904        3.6936150587       12.9965637142
  O         1.6795091621       -1.3772931997        1.5147079553
  O         1.0903038995        0.7130774628        6.8870022710
  O         0.6703506650        0.2663956330       12.7671410038
  O         3.2541873850        0.2102013767        1.4039248512
  O         1.9413512628        2.7694275423        7.5656993223
 Ca         3.7249224306       -1.5484857493        0.0979800317
 Ca         6.6657079391       -1.2628528884        5.7550207802
 Ca         5.8626242537        0.8741439048       11.1568050550
 Ca         3.2814894509       -2.1808479208        8.7714791737
 Ca         7.5402720372       -0.7304652066       14.2531940825
 Ca         5.2877465179        0.9751964282        2.3618464504
  C         3.3248925536       -3.3801208652        3.7444061592
  C         6.4824952443       -1.6293955880        9.1138024434
  C         5.0906126856        0.6093187227       15.0524761161
  C         4.1683100341       -2.5439749689       12.5207257876
  C         7.0352818441       -1.1678204700        0.5026411808
  C         4.8264437554        0.6384004166        6.7552534157
  O         5.6664224606       -3.8831774367        4.1304395565
  O         9.7558002614       -2.6677632748       10.0730354777
  O         7.9287963446        0.1098251921       16.2830871087
  O         4.1773862339       -0.6900116499        3.8239516570
  O         6.6304156884       -0.4979781681        9.6521426191
  O         5.3242175350        1.8497270109       14.7822835159
  O         8.2778437469       -0.8139079807        4.2404050770
  O         5.6107208126       -2.4941983554        9.4773540239
  O         4.6424138531        0.3157132540       16.2175846037
  O         7.6648338458       -4.0992324329       11.7717922531
  O         5.9590714376       -0.8467144120        1.1821690473
  O         4.0152524422        1.5755300439        6.5767377320
  O         3.9337418956        1.2222416548       12.1799428972
  O         6.6724648916       -4.8225454670        1.6144294076
  O         4.8507680691       -1.8200085386        6.9747724314
  O         4.8624296050       -1.6967323816       11.9312100922
  O         8.1913116256       -1.1905256402        1.0871637082
  O         6.0606800135        0.6626183935        6.9160712311
 Ca        -0.2419298859        3.9656604009       -0.4554135846
 Ca         3.3861805341        4.1493073832        6.0751494079
 Ca         2.9409943163        6.9349381591       11.4078496294
 Ca         0.4730429403        4.0656997466        8.4805097478
 Ca         3.4827046657        4.7178405165       14.1279955796
 Ca         2.1410437848        6.3844407044        2.7066617792
  C        -0.2895264737        5.5704877656        4.1039587105
  C         3.2167830891        4.1024479190       10.6602050742
  C         1.7853301729        6.4696124742       16.4502094169
  C        -0.0877982594        4.8910769050       13.1220922898
  C         3.0852548239        3.8911442237        1.6715586012
  C         2.4649673217        6.7428676098        7.9913683609
  O         1.5571769487        2.3727070228        5.3605349617
  O         4.4084936223        3.6162386094       10.5664903167
  O         2.8256462036        6.0193322844       15.8708435561
  O         0.1620607464        6.8591990141        3.9760738743
  O         4.0364249754        7.0737865352        9.5553264555
  O         2.5358391513        9.8995613304       15.5726923682
  O         3.4081547578        6.3297190659        4.5140413054
  O         2.4370966295        4.0186156809        9.6427685102
  O         0.5802431592        6.1922783418       16.1175083829
  O         2.8992044309        2.5843025160       13.5167860367
  O         0.9209427292        5.0766422267        1.3274308122
  O        -0.8931671579        8.0794180653        6.7221286819
  O         0.1895963711        8.3423737279       14.1162291637
  O         3.5404638295        2.7351345158        1.6188087277
  O         2.2132070105        5.6374545108        7.3480633797
  O         1.0067275256        5.1303031528       13.6722799089
  O         3.6740164314        4.9950730532        1.7575581466
  O         3.0715550261        7.7273870667        7.4344555134
 Ca         4.5892551738        2.7664727936       -0.3973291850
 Ca         7.5466049974        2.7532028883        6.1143543325
 Ca         5.9271663619        5.2373149813       11.6458323967
 Ca         3.9242161479        2.4522421925        8.7140769511
 Ca         7.4612485121        2.4665053598       13.8288788145
 Ca         5.9693097153        5.2407647009        2.7377312755
  C         4.8280073368        2.6256937497        4.2482750851
  C         7.9788136267        3.1214813049        9.9273356784
  C         6.5608524518        5.3156532689       15.7869304398
  C         3.9855682408        2.3326743656       12.8471507360
  C         7.4577986742        2.6633929014        1.5164200624
  C         5.9764055922        4.9903633339        7.0817618956
  O         5.9690911813        2.0212354421        4.4247105505
  O         9.1965812246        2.5442774608        9.9296509472
  O         7.7011278839        4.6911216318       15.6217981745
  O         4.7859438899        3.9331641081        4.2554921772
  O         7.9323695561        4.4361547899       10.0436211398
  O         6.5684538355        6.6142509016       15.9486581430
  O         7.6754283344        4.3845726331        4.3619871513
  O         6.9222705593        2.4264726377        9.7915992518
  O         5.4324857087        4.6584991942       15.7892211245
  O         7.6206128156        0.5522195163       12.4215406900
  O         6.2117243907        3.1827149668        1.3816637833
  O         5.0681307814        5.8226204619        6.8559271298
  O         4.3580945235        6.5935026935       13.1151474862
  O         7.5646094357        1.4512100762        1.8535936813
  O         5.6573523296        3.6846036944        7.2280931313
  O         5.0088807115        3.1552193230       12.8406969423
  O         8.4751779348        3.4560515409        1.3488971209
  O         7.2636092772        5.2874434761        7.0831697410
     120
 i =      232, E =     -2172.5832200314
 Ca         0.0470386024       -0.3392271683       -0.1573156593
 Ca         2.4842689094        0.2319361359        5.2138793904
 Ca         1.0668161336        2.5785082321       11.7531744916
 Ca        -0.2467728900        0.3876797293        8.6436505995
 Ca         2.8294855561       -0.2432735655       13.7059974954
 Ca         0.7670877911        2.5303088729        3.2934191803
  C        -0.4721575418       -0.1217287964        4.1962414249
  C         2.5044695328        0.2428123096        9.8199580709
  C         1.4233404871        1.9225298462       15.7865131955
  C        -0.2395057593       -0.1436726103       13.4489034501
  C         2.0213877258       -0.1055824384        1.6295190938
  C         1.0773712830        2.0789876057        6.6674147309
  O         0.5768975668       -0.7879685712        4.1452931325
  O         3.7785336009        0.1855507145        9.5048398842
  O         2.0529899919        0.7879455205       15.6548953986
  O        -0.7071071282        1.1136537514        4.1823936533
  O         1.9549344971        1.3810883752       10.0797068846
  O         2.0017082544        3.0758528834       15.9433995608
  O         3.7613039414        1.9486717872        3.9980480645
  O         1.7604422023       -0.8100855363        9.7675696855
  O         0.1177275304        1.8747247325       15.8282671307
  O         2.8837184362       -2.4270899538       12.7553815903
  O         1.0775426739        0.7733510056        1.7784907181
  O        -0.2891443903        2.5538978060        6.9321959251
  O        -0.6106044357        3.6937691665       12.9986134639
  O         1.6716838638       -1.3786247159        1.5131099343
  O         1.0968774356        0.7109986104        6.8941562436
  O         0.6700024974        0.2644203293       12.7697274935
  O         3.2506736997        0.2021392814        1.4115929563
  O         1.9419422428        2.7708851100        7.5619237883
 Ca         3.7220523565       -1.5476456379        0.0980243333
 Ca         6.6646016902       -1.2649854177        5.7539356452
 Ca         5.8657314271        0.8781950169       11.1556341492
 Ca         3.2826973890       -2.1779045266        8.7670148239
 Ca         7.5377057729       -0.7248754108       14.2563941607
 Ca         5.2874037519        0.9747810200        2.3599249429
  C         3.3238514922       -3.3779921374        3.7475217283
  C         6.4850376351       -1.6288610618        9.1160743313
  C         5.0885259581        0.6056893700       15.0572785460
  C         4.1678225087       -2.5442178938       12.5194310227
  C         7.0365145315       -1.1689851617        0.5030765352
  C         4.8223153278        0.6378882739        6.7508447237
  O         5.6645698857       -3.8872736330        4.1283015141
  O         9.7564808463       -2.6609788423       10.0789164513
  O         7.9302792472        0.1155704874       16.2859035385
  O         4.1813572480       -0.6871316782        3.8248018989
  O         6.6315571762       -0.4968536186        9.6532937300
  O         5.3252510088        1.8429795682       14.7813075098
  O         8.2783315630       -0.8229713814        4.2405687217
  O         5.6101594137       -2.4916627434        9.4765066228
  O         4.6413637558        0.3200353998       16.2268477754
  O         7.6657076987       -4.0931150574       11.7700778066
  O         5.9608696224       -0.8483384254        1.1825035175
  O         4.0105420862        1.5742499293        6.5724075670
  O         3.9364150534        1.2203535476       12.1836712928
  O         6.6682338567       -4.8292828963        1.6154595445
  O         4.8471076252       -1.8197421523        6.9721796149
  O         4.8605141659       -1.6962013508       11.9262657579
  O         8.1937492074       -1.1905580076        1.0851545730
  O         6.0563028255        0.6635429045        6.9159097990
 Ca        -0.2387633434        3.9633741737       -0.4554685276
 Ca         3.3885687176        4.1507667387        6.0759772048
 Ca         2.9428791909        6.9417362975       11.4106769433
 Ca         0.4725887836        4.0684801293        8.4776960766
 Ca         3.4782126808        4.7207219160       14.1210561198
 Ca         2.1449824906        6.3801162449        2.7022741796
  C        -0.2875835807        5.5698338862        4.1036851319
  C         3.2170024083        4.1068098484       10.6596741988
  C         1.7853735905        6.4708418410       16.4491025564
  C        -0.0896499532        4.8907980359       13.1246486064
  C         3.0825583309        3.8848272256        1.6696761578
  C         2.4655800677        6.7452799064        7.9916876602
  O         1.5563225385        2.3659612848        5.3579054059
  O         4.4080430405        3.6171645279       10.5605685219
  O         2.8262484096        6.0206436055       15.8722681135
  O         0.1653918848        6.8598435105        3.9718287572
  O         4.0375140712        7.0760516853        9.5556066108
  O         2.5402885125        9.9054953198       15.5721346061
  O         3.4118050640        6.3210978570        4.5149432614
  O         2.4367959716        4.0194510824        9.6418221247
  O         0.5805850849        6.1908376954       16.1188150447
  O         2.8948032596        2.5844456717       13.5148490461
  O         0.9195009071        5.0755678820        1.3280403742
  O        -0.8980126028        8.0770258129        6.7152192208
  O         0.1834405755        8.3371665793       14.1251869478
  O         3.5397394427        2.7306046386        1.6121957214
  O         2.2128883299        5.6408121339        7.3486987582
  O         1.0060569521        5.1282707899       13.6780063845
  O         3.6723461362        4.9882396315        1.7526231029
  O         3.0725052994        7.7297548816        7.4349423130
 Ca         4.5974507850        2.7758513623       -0.3983217639
 Ca         7.5421808406        2.7563496107        6.1207893642
 Ca         5.9318750686        5.2342366214       11.6448618475
 Ca         3.9155020616        2.4465435294        8.7150509808
 Ca         7.4616641257        2.4704841891       13.8293030669
 Ca         5.9661250267        5.2430129906        2.7375869097
  C         4.8304462886        2.6257699010        4.2463936612
  C         7.9852819229        3.1274159404        9.9325343184
  C         6.5646354564        5.3166784135       15.7850289853
  C         3.9835437025        2.3328616667       12.8479364134
  C         7.4577417017        2.6631240430        1.5183790586
  C         5.9755464029        4.9843722104        7.0833961005
  O         5.9714043392        2.0214670723        4.4234950741
  O         9.2030901242        2.5506644908        9.9371939089
  O         7.7031271875        4.6910805297       15.6195055715
  O         4.7866709524        3.9327773410        4.2578303898
  O         7.9386205280        4.4429444812       10.0490314787
  O         6.5764465562        6.6154807053       15.9468967347
  O         7.6691728789        4.3866792321        4.3600044915
  O         6.9302202384        2.4296561889        9.7932845108
  O         5.4353427231        4.6591266067       15.7867336173
  O         7.6169816349        0.5533449356       12.4238388700
  O         6.2133834248        3.1846279604        1.3800316711
  O         5.0749459541        5.8230003476        6.8567456326
  O         4.3628681028        6.6002458725       13.1159825936
  O         7.5630487121        1.4521092489        1.8607747637
  O         5.6485093165        3.6818443007        7.2302199109
  O         5.0048925187        3.1591087155       12.8418042991
  O         8.4753880319        3.4566750454        1.3527333711
  O         7.2656457170        5.2716501095        7.0832917593
     120
 i =      233, E =     -2172.5869295553
 Ca         0.0507054011       -0.3403058229       -0.1617601704
 Ca         2.4848201114        0.2384377772        5.2055208901
 Ca         1.0608247038        2.5811565539       11.7524563496
 Ca        -0.2492753429        0.3920042200        8.6462196887
 Ca         2.8267166406       -0.2418516069       13.7075948045
 Ca         0.7439290425        2.5345039521        3.2941616816
  C        -0.4775372145       -0.1267218510        4.1941532435
  C         2.5055202294        0.2464312335        9.8195915911
  C         1.4292209388        1.9191372192       15.7887984907
  C        -0.2364669384       -0.1504085561       13.4554024993
  C         2.0164214312       -0.1079435796        1.6331476212
  C         1.0785038255        2.0759975632        6.6643300812
  O         0.5735776415       -0.7854245985        4.1435394475
  O         3.7774701274        0.1940689845        9.4955541618
  O         2.0503203668        0.7812080045       15.6536394573
  O        -0.7165744175        1.1089914004        4.1834521242
  O         1.9507771694        1.3814650438       10.0866786553
  O         2.0115014182        3.0684719808       15.9509819330
  O         3.7643973371        1.9508709149        3.9925147592
  O         1.7668009345       -0.8098370167        9.7670904291
  O         0.1241041929        1.8749314335       15.8285327701
  O         2.8831874504       -2.4293337362       12.7561725270
  O         1.0759769675        0.7731779884        1.7836230440
  O        -0.2896326217        2.5529665815        6.9284596599
  O        -0.6149708166        3.6946842597       13.0000973723
  O         1.6639631963       -1.3802486938        1.5114237061
  O         1.1034355963        0.7082137214        6.9021705307
  O         0.6693656751        0.2621824735       12.7716173098
  O         3.2473026745        0.1941032908        1.4195446698
  O         1.9425531183        2.7724026013        7.5574990089
 Ca         3.7191376538       -1.5469824899        0.0981655521
 Ca         6.6627421312       -1.2669217296        5.7531517918
 Ca         5.8686214915        0.8828335526       11.1541341110
 Ca         3.2835077836       -2.1751356314        8.7626417768
 Ca         7.5350860731       -0.7189439657       14.2598550773
 Ca         5.2870722947        0.9745153111        2.3577317350
  C         3.3223828833       -3.3756200165        3.7504305044
  C         6.4875852719       -1.6279138960        9.1185597051
  C         5.0856783625        0.6022182666       15.0620568128
  C         4.1677010119       -2.5436871860       12.5184413125
  C         7.0378309914       -1.1703551063        0.5035948589
  C         4.8187158204        0.6373379622        6.7467507982
  O         5.6625178111       -3.8897478944        4.1270803176
  O         9.7566101571       -2.6545453860       10.0849221451
  O         7.9321887978        0.1209131286       16.2887406365
  O         4.1865326368       -0.6832886710        3.8258592885
  O         6.6325303212       -0.4954200681        9.6546825983
  O         5.3257791881        1.8357023260       14.7800448512
  O         8.2787586918       -0.8323901053        4.2400088784
  O         5.6096766919       -2.4886639052        9.4760217474
  O         4.6398793206        0.3250545203       16.2366430233
  O         7.6664339815       -4.0856524185       11.7683911279
  O         5.9627146806       -0.8508070868        1.1831928381
  O         4.0062818559        1.5731413114        6.5686631662
  O         3.9388650191        1.2188746900       12.1870276939
  O         6.6639855032       -4.8354471968        1.6157836218
  O         4.8428998194       -1.8201354517        6.9699173139
  O         4.8587222565       -1.6948456447       11.9221405310
  O         8.1962182164       -1.1908616313        1.0828940718
  O         6.0525523384        0.6642002736        6.9151982455
 Ca        -0.2355354568        3.9608521588       -0.4558445782
 Ca         3.3909508026        4.1526016370        6.0768732125
 Ca         2.9445264689        6.9486227688       11.4132337542
 Ca         0.4722609326        4.0714630481        8.4745485630
 Ca         3.4739103920        4.7236538979       14.1148374729
 Ca         2.1487129175        6.3750182361        2.6980694087
  C        -0.2863774729        5.5706626508        4.1035757777
  C         3.2172880862        4.1107945055       10.6588028337
  C         1.7857611376        6.4720810620       16.4477963400
  C        -0.0909264532        4.8906222225       13.1270264776
  C         3.0796662718        3.8783491878        1.6672296303
  C         2.4661284777        6.7482142615        7.9920617887
  O         1.5555347525        2.3600876907        5.3556678183
  O         4.4067018315        3.6177416830       10.5554322577
  O         2.8269808961        6.0220246935       15.8736981469
  O         0.1690310515        6.8607035523        3.9681168782
  O         4.0384967394        7.0785416190        9.5557735682
  O         2.5443457408        9.9106840427       15.5721909120
  O         3.4148813610        6.3122711288        4.5161173486
  O         2.4364207415        4.0200645692        9.6414300438
  O         0.5813935245        6.1890453268       16.1192044647
  O         2.8905837447        2.5851154807       13.5132740515
  O         0.9178297892        5.0747204694        1.3284190211
  O        -0.9031592831        8.0749584846        6.7098831493
  O         0.1788285434        8.3312062559       14.1355249346
  O         3.5391310734        2.7259801518        1.6052012579
  O         2.2120838983        5.6443909353        7.3494040742
  O         1.0055640117        5.1255835835       13.6827295914
  O         3.6707046690        4.9816507862        1.7484951321
  O         3.0738335761        7.7314593610        7.4350691074
 Ca         4.6058964588        2.7836424030       -0.3989542023
 Ca         7.5377597187        2.7594658529        6.1273927630
 Ca         5.9366690194        5.2309492461       11.6436984119
 Ca         3.9070852668        2.4420412062        8.7155918638
 Ca         7.4614684014        2.4745438558       13.8299170173
 Ca         5.9634055554        5.2458654408        2.7373070775
  C         4.8332275639        2.6257257141        4.2448620673
  C         7.9917822120        3.1334203207        9.9377533318
  C         6.5681061756        5.3177139596       15.7826149005
  C         3.9816690484        2.3333350732       12.8488023144
  C         7.4577792230        2.6626873972        1.5204628716
  C         5.9747617920        4.9783437367        7.0850794824
  O         5.9742257814        2.0210957771        4.4224195740
  O         9.2086239241        2.5570813419        9.9448405581
  O         7.7047207724        4.6911142725       15.6166774268
  O         4.7871256735        3.9325879423        4.2607733278
  O         7.9448829482        4.4488562062       10.0544929628
  O         6.5846511814        6.6165713965       15.9444677644
  O         7.6628805439        4.3879066275        4.3577304353
  O         6.9376097597        2.4330552429        9.7942901340
  O         5.4398653092        4.6587922954       15.7835912529
  O         7.6132956054        0.5542402592       12.4262141275
  O         6.2153223532        3.1864594083        1.3789750270
  O         5.0818788775        5.8234165727        6.8574420115
  O         4.3677652843        6.6071931601       13.1164936904
  O         7.5615345940        1.4534321307        1.8680510088
  O         5.6391877399        3.6793268162        7.2318754794
  O         5.0007398572        3.1629132144       12.8432813636
  O         8.4761080532        3.4570876703        1.3573538793
  O         7.2680648093        5.2559994112        7.0831441190
     120
 i =      234, E =     -2172.5907246344
 Ca         0.0547833962       -0.3415016382       -0.1662186776
 Ca         2.4835702060        0.2441996321        5.1963351399
 Ca         1.0543712192        2.5834642079       11.7526681074
 Ca        -0.2513464054        0.3966829764        8.6484696141
 Ca         2.8238999969       -0.2409694295       13.7085292784
 Ca         0.7211083737        2.5381245186        3.2949917741
  C        -0.4833764439       -0.1316944719        4.1921455587
  C         2.5062996724        0.2500429604        9.8187027936
  C         1.4347360126        1.9154830754       15.7912023293
  C        -0.2335823125       -0.1571948094       13.4620761929
  C         2.0108230948       -0.1103613582        1.6368714650
  C         1.0791860738        2.0729013606        6.6615641960
  O         0.5704520479       -0.7832611353        4.1420515207
  O         3.7766608589        0.2022738322        9.4866254556
  O         2.0468479612        0.7740404821       15.6528699998
  O        -0.7262377991        1.1042463235        4.1845762968
  O         1.9459487131        1.3817267607       10.0931348900
  O         2.0213915171        3.0609569905       15.9581443085
  O         3.7678894392        1.9533463022        3.9871285908
  O         1.7730256693       -0.8098766270        9.7668542447
  O         0.1300833217        1.8750993411       15.8289001105
  O         2.8826929077       -2.4318683953       12.7567510183
  O         1.0742918766        0.7732274894        1.7892333899
  O        -0.2905391670        2.5517055322        6.9251024457
  O        -0.6192412809        3.6962070314       13.0014468516
  O         1.6557825993       -1.3819161086        1.5097785432
  O         1.1084864825        0.7051655353        6.9094371646
  O         0.6682874463        0.2594646577       12.7728626293
  O         3.2438443060        0.1858902546        1.4277448400
  O         1.9423223689        2.7737504560        7.5531351673
 Ca         3.7162365634       -1.5460965950        0.0985434656
 Ca         6.6605739537       -1.2678791991        5.7529468533
 Ca         5.8714817084        0.8880420018       11.1522755220
 Ca         3.2839728084       -2.1727620654        8.7586041034
 Ca         7.5329874137       -0.7120195188       14.2637950064
 Ca         5.2861876945        0.9749133214        2.3547897279
  C         3.3207760699       -3.3742206319        3.7519643437
  C         6.4897659805       -1.6261828092        9.1202376537
  C         5.0816299808        0.5991637958       15.0666408594
  C         4.1674569796       -2.5429196088       12.5174873483
  C         7.0394484305       -1.1715258386        0.5041483964
  C         4.8145231616        0.6367636788        6.7427721261
  O         5.6597947232       -3.8908288029        4.1266136512
  O         9.7577761055       -2.6482450153       10.0906710038
  O         7.9344825521        0.1266528717       16.2928570797
  O         4.1926177841       -0.6802698318        3.8271081073
  O         6.6333331416       -0.4933721107        9.6565195683
  O         5.3265216060        1.8292448407       14.7786278432
  O         8.2795873741       -0.8421999170        4.2394243151
  O         5.6092666179       -2.4855428722        9.4747543282
  O         4.6383073993        0.3307070196       16.2454525165
  O         7.6671950578       -4.0781741725       11.7664932614
  O         5.9646514766       -0.8535533390        1.1842787166
  O         4.0022308574        1.5723832816        6.5655292577
  O         3.9407387844        1.2176817429       12.1897851979
  O         6.6602395977       -4.8414927267        1.6159212681
  O         4.8385441638       -1.8207367866        6.9675408638
  O         4.8569982202       -1.6930339870       11.9182539510
  O         8.1988604453       -1.1913400966        1.0809313511
  O         6.0486351896        0.6640778839        6.9142001843
 Ca        -0.2324803476        3.9584897619       -0.4567965852
 Ca         3.3934804192        4.1543297906        6.0783046940
 Ca         2.9468214862        6.9548260269       11.4149068684
 Ca         0.4723816225        4.0740372865        8.4712120264
 Ca         3.4702386807        4.7267800439       14.1093967453
 Ca         2.1523049774        6.3692287369        2.6942322703
  C        -0.2860192400        5.5729822082        4.1030074189
  C         3.2173506594        4.1135022707       10.6584631278
  C         1.7861427061        6.4737192549       16.4466153663
  C        -0.0920719939        4.8906629122       13.1298218715
  C         3.0764810212        3.8714267521        1.6645727118
  C         2.4668824626        6.7507771645        7.9926671834
  O         1.5544066190        2.3539538365        5.3541821051
  O         4.4052717197        3.6182148758       10.5510818290
  O         2.8276478230        6.0234856744       15.8744605437
  O         0.1727359634        6.8610422824        3.9646099980
  O         4.0399877415        7.0812958184        9.5549421584
  O         2.5505555212        9.9145965827       15.5733755530
  O         3.4172950575        6.3032573086        4.5174050207
  O         2.4363185243        4.0210658359        9.6412856553
  O         0.5820741615        6.1874363633       16.1195193962
  O         2.8863981123        2.5859812215       13.5119297806
  O         0.9164266159        5.0732909477        1.3287915282
  O        -0.9087038029        8.0733033388        6.7050847276
  O         0.1753299050        8.3251414080       14.1460330922
  O         3.5386061282        2.7211588835        1.5980011885
  O         2.2112246594        5.6476313163        7.3493820113
  O         1.0051918116        5.1227508374       13.6873128357
  O         3.6688756410        4.9751679287        1.7452474095
  O         3.0755161948        7.7329544278        7.4347592670
 Ca         4.6140714570        2.7900760301       -0.4000675004
 Ca         7.5336883965        2.7625720754        6.1341551361
 Ca         5.9414834186        5.2279411990       11.6425725016
 Ca         3.8987714002        2.4384566397        8.7158943936
 Ca         7.4608847843        2.4783897018       13.8304513297
 Ca         5.9605741114        5.2490569463        2.7364542159
  C         4.8367636665        2.6258636513        4.2438167787
  C         7.9983363905        3.1395741839        9.9426286039
  C         6.5721765690        5.3188680765       15.7799678707
  C         3.9793600775        2.3337295119       12.8496896358
  C         7.4579512412        2.6624439068        1.5228634018
  C         5.9743631076        4.9726803203        7.0865112882
  O         5.9776675049        2.0202966325        4.4212157887
  O         9.2138902466        2.5641769706        9.9521222489
  O         7.7069465922        4.6914186246       15.6138195198
  O         4.7878321009        3.9326163292        4.2641043801
  O         7.9511236160        4.4547581631       10.0597507962
  O         6.5931234643        6.6178020798       15.9417731926
  O         7.6578148849        4.3890815304        4.3558880446
  O         6.9452898311        2.4370995054        9.7937918720
  O         5.4465477234        4.6589726612       15.7785177503
  O         7.6100205246        0.5549963131       12.4280163084
  O         6.2172677020        3.1881117978        1.3784432879
  O         5.0884565911        5.8240773223        6.8578168731
  O         4.3725859264        6.6143807321       13.1175036755
  O         7.5602457576        1.4550852625        1.8754196064
  O         5.6297399620        3.6768903893        7.2334455977
  O         4.9960809670        3.1666562099       12.8448313002
  O         8.4769955828        3.4574759947        1.3624169977
  O         7.2707361363        5.2401402744        7.0825121504
     120
 i =      235, E =     -2172.5946499993
 Ca         0.0588061570       -0.3427904019       -0.1711287524
 Ca         2.4826494168        0.2484095664        5.1870920737
 Ca         1.0487160895        2.5859296231       11.7530499720
 Ca        -0.2536654205        0.4007426981        8.6503848113
 Ca         2.8217905588       -0.2392910023       13.7101277834
 Ca         0.6983047065        2.5422385637        3.2951643726
  C        -0.4880897883       -0.1364938741        4.1900779370
  C         2.5073587778        0.2534609070        9.8176888567
  C         1.4405105979        1.9121876802       15.7934003119
  C        -0.2297976612       -0.1645469349       13.4691814429
  C         2.0057477193       -0.1127424325        1.6403535452
  C         1.0801129830        2.0700442398        6.6586709569
  O         0.5675118857       -0.7809822482        4.1408829736
  O         3.7757282993        0.2095287325        9.4785842594
  O         2.0437323224        0.7673815175       15.6524283406
  O        -0.7356874535        1.0988939233        4.1863433034
  O         1.9413893114        1.3817696530       10.0991977552
  O         2.0314424150        3.0534547153       15.9647577297
  O         3.7713608945        1.9561643011        3.9812144519
  O         1.7791188877       -0.8098872764        9.7667439057
  O         0.1363725990        1.8748610697       15.8293218557
  O         2.8820896670       -2.4345661311       12.7574060793
  O         1.0732686819        0.7735215126        1.7948056986
  O        -0.2910772089        2.5501836271        6.9216307756
  O        -0.6237613719        3.6982422167       13.0021727241
  O         1.6482308072       -1.3834788484        1.5079426846
  O         1.1142649611        0.7020822771        6.9168004172
  O         0.6670037070        0.2565056795       12.7733951670
  O         3.2409274310        0.1773677512        1.4363010095
  O         1.9420525072        2.7751110283        7.5481193170
 Ca         3.7134661343       -1.5454997382        0.0988322579
 Ca         6.6575636309       -1.2690904617        5.7528329455
 Ca         5.8741951405        0.8935930061       11.1507073422
 Ca         3.2840828886       -2.1709160862        8.7553590258
 Ca         7.5299468370       -0.7055882442       14.2675683211
 Ca         5.2859493187        0.9748903029        2.3519535868
  C         3.3189720042       -3.3725914353        3.7542590948
  C         6.4918959984       -1.6238465916        9.1222552303
  C         5.0783662064        0.5964407415       15.0712943969
  C         4.1670638302       -2.5417808140       12.5166275968
  C         7.0409803774       -1.1733449503        0.5047113822
  C         4.8110718217        0.6361006230        6.7395711021
  O         5.6564717103       -3.8902115056        4.1272858185
  O         9.7577374224       -2.6432769981       10.0966772801
  O         7.9362515624        0.1320312068       16.2965133605
  O         4.1985393326       -0.6762968983        3.8273554704
  O         6.6341920144       -0.4907646887        9.6585763029
  O         5.3266060775        1.8230465017       14.7776454302
  O         8.2800439425       -0.8521366922        4.2381003886
  O         5.6090501653       -2.4818227653        9.4737483118
  O         4.6375811428        0.3366528110       16.2546107188
  O         7.6680962779       -4.0696029637       11.7641366172
  O         5.9662684135       -0.8573050453        1.1853647185
  O         3.9990091036        1.5715680270        6.5630068754
  O         3.9422928647        1.2170141752       12.1918929653
  O         6.6565092858       -4.8468707750        1.6149374831
  O         4.8338640909       -1.8221389689        6.9658748268
  O         4.8553480288       -1.6908923001       11.9146010973
  O         8.2013263144       -1.1920824657        1.0788887667
  O         6.0456700731        0.6635440995        6.9130153417
 Ca        -0.2295727968        3.9558581009       -0.4584380025
 Ca         3.3957153669        4.1569287429        6.0795190644
 Ca         2.9477990432        6.9608531746       11.4167124911
 Ca         0.4727872121        4.0768516500        8.4676994832
 Ca         3.4665547452        4.7300701992       14.1041708856
 Ca         2.1558858657        6.3626361895        2.6904032365
  C        -0.2862754830        5.5766669056        4.1027626621
  C         3.2176973077        4.1168286686       10.6578334777
  C         1.7867343583        6.4751429915       16.4450731736
  C        -0.0933141230        4.8907656997       13.1325365561
  C         3.0734247987        3.8647543933        1.6611830144
  C         2.4674151874        6.7534272533        7.9931691719
  O         1.5526988396        2.3491851747        5.3524017948
  O         4.4032623204        3.6179239592       10.5470440312
  O         2.8287759755        6.0247028738       15.8756044772
  O         0.1763279139        6.8624175307        3.9612135919
  O         4.0408860111        7.0834020772        9.5540794884
  O         2.5564266978        9.9190699162       15.5738345611
  O         3.4194662314        6.2946596031        4.5189353410
  O         2.4365558159        4.0225472308        9.6410271566
  O         0.5832759054        6.1852096073       16.1186901641
  O         2.8822024805        2.5874176708       13.5105330330
  O         0.9146739933        5.0725070615        1.3290189611
  O        -0.9139606660        8.0715915218        6.7021888908
  O         0.1727967027        8.3187973145       14.1579087993
  O         3.5380822242        2.7166349345        1.5907919304
  O         2.2094656389        5.6508233442        7.3495546884
  O         1.0047334973        5.1195281489       13.6913943039
  O         3.6676224411        4.9689203080        1.7419790460
  O         3.0776803697        7.7335410919        7.4341689499
 Ca         4.6224577606        2.7950096954       -0.4003879019
 Ca         7.5295136627        2.7654841196        6.1411776765
 Ca         5.9463784719        5.2248056476       11.6417284188
 Ca         3.8913410536        2.4361883325        8.7158807941
 Ca         7.4599170737        2.4822727055       13.8309411562
 Ca         5.9580443899        5.2527936086        2.7353966622
  C         4.8404631400        2.6260374797        4.2429644098
  C         8.0046691322        3.1456423421        9.9473334444
  C         6.5763141933        5.3199825313       15.7768294627
  C         3.9771458619        2.3344754633       12.8504752811
  C         7.4582833048        2.6621343453        1.5252459854
  C         5.9738248524        4.9669086617        7.0879610374
  O         5.9813363604        2.0187724342        4.4201578438
  O         9.2180196372        2.5714917292        9.9592154316
  O         7.7091807459        4.6916144672       15.6107808254
  O         4.7881340050        3.9327499209        4.2677700793
  O         7.9573821994        4.4599283489       10.0652976745
  O         6.6017817521        6.6190802299       15.9386445674
  O         7.6526747046        4.3892763313        4.3534036894
  O         6.9538938112        2.4424124716        9.7922644152
  O         5.4536722681        4.6598609453       15.7712283231
  O         7.6066729688        0.5555502732       12.4303823577
  O         6.2195729483        3.1898981210        1.3783868608
  O         5.0948215270        5.8246061187        6.8584467548
  O         4.3773858397        6.6215037195       13.1179175406
  O         7.5588904248        1.4565971796        1.8819266563
  O         5.6200605927        3.6744511034        7.2346746308
  O         4.9916202554        3.1704192403       12.8465476428
  O         8.4783947844        3.4577603206        1.3683899120
  O         7.2730036027        5.2234120114        7.0821217549
     120
 i =      236, E =     -2172.5989104239
 Ca         0.0622418597       -0.3440886869       -0.1772442511
 Ca         2.4819836064        0.2480217519        5.1786350485
 Ca         1.0455925422        2.5887081765       11.7542161981
 Ca        -0.2564183679        0.4021754434        8.6510483036
 Ca         2.8222088356       -0.2351885485       13.7139090260
 Ca         0.6771110150        2.5466626018        3.2931556922
  C        -0.4910958255       -0.1404105843        4.1877936122
  C         2.5098137076        0.2560164148        9.8165176325
  C         1.4469627906        1.9105912293       15.7946015062
  C        -0.2234740803       -0.1734024948       13.4766955895
  C         2.0032140218       -0.1146930079        1.6434043471
  C         1.0821726946        2.0686662419        6.6542432973
  O         0.5653644659       -0.7783989122        4.1402949028
  O         3.7750048500        0.2129111271        9.4742608835
  O         2.0428822873        0.7629069574       15.6518500485
  O        -0.7431137551        1.0926191159        4.1900349191
  O         1.9388957316        1.3811404111       10.1038371993
  O         2.0411941450        3.0469586663       15.9696402879
  O         3.7737763861        1.9600278913        3.9745198953
  O         1.7851273374       -0.8097780118        9.7671745948
  O         0.1436772630        1.8735145553       15.8294114770
  O         2.8812669772       -2.4367074609       12.7580554662
  O         1.0748372412        0.7745997764        1.7991644172
  O        -0.2904518614        2.5483166253        6.9179393042
  O        -0.6284374857        3.7009762511       13.0003866803
  O         1.6433898518       -1.3846093516        1.5058124532
  O         1.1223455676        0.6996458113        6.9246493250
  O         0.6659206980        0.2532271670       12.7715068849
  O         3.2390311555        0.1696346380        1.4449705893
  O         1.9422721927        2.7769841799        7.5404559307
 Ca         3.7111680904       -1.5463616139        0.0982686944
 Ca         6.6531921383       -1.2724007525        5.7524627210
 Ca         5.8756977819        0.8996184032       11.1497467442
 Ca         3.2837341697       -2.1706293019        8.7534461523
 Ca         7.5255183667       -0.7023962125       14.2701332714
 Ca         5.2867480665        0.9729687243        2.3500589961
  C         3.3164462717       -3.3684255859        3.7588805705
  C         6.4943979755       -1.6204001724        9.1256897176
  C         5.0774013120        0.5946026215       15.0764054028
  C         4.1669936654       -2.5397345660       12.5166112852
  C         7.0422206482       -1.1775263945        0.5053163899
  C         4.8108888818        0.6358141410        6.7393016532
  O         5.6520711114       -3.8860085070        4.1307216477
  O         9.7531326763       -2.6414447184       10.1034188057
  O         7.9361023209        0.1341925016       16.2974335429
  O         4.2014970324       -0.6687526655        3.8243523511
  O         6.6347922996       -0.4866937651        9.6610154343
  O         5.3248651641        1.8176225576       14.7778797326
  O         8.2798024458       -0.8608585692        4.2349985491
  O         5.6102497108       -2.4766213129        9.4741377450
  O         4.6388250921        0.3429097235       16.2643471636
  O         7.6704137878       -4.0586612178       11.7608317605
  O         5.9669432495       -0.8643880005        1.1858819762
  O         3.9991195592        1.5708900247        6.5621463729
  O         3.9440725217        1.2178982259       12.1940885377
  O         6.6523935586       -4.8494366944        1.6098292099
  O         4.8293764400       -1.8250816132        6.9649694832
  O         4.8539395124       -1.6894431602       11.9119907251
  O         8.2030153024       -1.1937868869        1.0762431228
  O         6.0466584337        0.6634593389        6.9121873557
 Ca        -0.2265066923        3.9526643840       -0.4608839222
 Ca         3.3968285108        4.1621638862        6.0797098836
 Ca         2.9439537549        6.9677049608       11.4191810747
 Ca         0.4737932191        4.0807878540        8.4645796137
 Ca         3.4622757032        4.7331403078       14.1005808036
 Ca         2.1582829659        6.3551533657        2.6867314833
  C        -0.2868550001        5.5821661248        4.1036257998
  C         3.2175718198        4.1217200411       10.6566690027
  C         1.7878539798        6.4761326765       16.4424822841
  C        -0.0949939460        4.8913060142       13.1344199936
  C         3.0712630419        3.8597906468        1.6553620124
  C         2.4669644024        6.7559949747        7.9936147202
  O         1.5483965934        2.3499476491        5.3495016188
  O         4.3995067999        3.6148336395       10.5439600006
  O         2.8314873541        6.0250824618       15.8779332463
  O         0.1780473096        6.8666909327        3.9590303190
  O         4.0379750706        7.0835218199        9.5539851359
  O         2.5543631264        9.9218879909       15.5756988265
  O         3.4212564143        6.2882629241        4.5203243910
  O         2.4368787051        4.0240752947        9.6397053915
  O         0.5862388220        6.1819351046       16.1143387267
  O         2.8781660263        2.5915711367       13.5078494119
  O         0.9126300409        5.0746551505        1.3286475366
  O        -0.9175462981        8.0706384902        6.7051308287
  O         0.1727573395        8.3117990670       14.1731223544
  O         3.5384370163        2.7138846450        1.5838768338
  O         2.2046243504        5.6543886245        7.3509723590
  O         1.0034809114        5.1159198330       13.6932038592
  O         3.6683047282        4.9634298769        1.7375674483
  O         3.0812621053        7.7318232106        7.4329473265
 Ca         4.6308470583        2.7944638296       -0.3976190164
 Ca         7.5247306495        2.7675698598        6.1484938893
 Ca         5.9507067528        5.2212290524       11.6412348980
 Ca         3.8870509057        2.4381586614        8.7144588305
 Ca         7.4571256898        2.4858774822       13.8320353935
 Ca         5.9565941556        5.2573201068        2.7336093721
  C         4.8438555035        2.6262310893        4.2427302912
  C         8.0096521997        3.1504491268        9.9515590129
  C         6.5784000454        5.3203587428       15.7716629186
  C         3.9763692889        2.3368011044       12.8508597046
  C         7.4589952160        2.6617452241        1.5273763953
  C         5.9725324204        4.9606837342        7.0893165163
  O         5.9840095458        2.0151680446        4.4190635785
  O         9.2184602984        2.5778039680        9.9650331757
  O         7.7099403943        4.6907097839       15.6072512470
  O         4.7867535700        3.9332597841        4.2723603905
  O         7.9620791912        4.4621802560       10.0718898264
  O         6.6099753873        6.6202397670       15.9337867150
  O         7.6471672123        4.3877476944        4.3493808804
  O         6.9627802184        2.4485057341        9.7907447792
  O         5.4592823870        4.6607788678       15.7597909490
  O         7.6026572444        0.5552047794       12.4346354557
  O         6.2229595257        3.1923979941        1.3801938133
  O         5.0998321254        5.8240365711        6.8594582666
  O         4.3817558424        6.6274543696       13.1160383188
  O         7.5570860495        1.4571201606        1.8854671677
  O         5.6102609686        3.6720531537        7.2340204279
  O         4.9895839245        3.1740802610       12.8488967474
  O         8.4810609013        3.4573559852        1.3764499795
  O         7.2732557318        5.2070585795        7.0832991741
     120
 i =      237, E =     -2172.6022521741
 Ca         0.0666985617       -0.3454688914       -0.1823048085
 Ca         2.4758303175        0.2525025000        5.1682647614
 Ca         1.0379587220        2.5902177720       11.7570293319
 Ca        -0.2570997775        0.4070948697        8.6525662610
 Ca         2.8199246750       -0.2357171211       13.7133348145
 Ca         0.6551282997        2.5480501153        3.2933182745
  C        -0.4998627460       -0.1448533231        4.1863206199
  C         2.5107485274        0.2585645298        9.8139920973
  C         1.4518780225        1.9069006945       15.7972841872
  C        -0.2211187805       -0.1811446968       13.4822567513
  C         1.9974676429       -0.1171403513        1.6481672907
  C         1.0819152301        2.0662320145        6.6511121516
  O         0.5629243830       -0.7770587988        4.1390704341
  O         3.7753072811        0.2197158962        9.4656717644
  O         2.0395031428        0.7543190116       15.6508881928
  O        -0.7523367204        1.0876631650        4.1918175626
  O         1.9340105886        1.3805405200       10.1095460686
  O         2.0511993163        3.0398995400       15.9769439628
  O         3.7774194821        1.9624907570        3.9687404344
  O         1.7911714125       -0.8103364893        9.7676082507
  O         0.1484481641        1.8737216280       15.8296639730
  O         2.8809342906       -2.4391110173       12.7577935907
  O         1.0735777550        0.7750381994        1.8047776863
  O        -0.2920897346        2.5465276515        6.9152008395
  O        -0.6318791710        3.7032647757       13.0012476587
  O         1.6351619689       -1.3862084871        1.5047168728
  O         1.1259452019        0.6972907904        6.9290152170
  O         0.6647876902        0.2490200276       12.7711438640
  O         3.2338630850        0.1619001937        1.4543007631
  O         1.9402998405        2.7783462840        7.5356570849
 Ca         3.7084946708       -1.5455397490        0.0981805913
 Ca         6.6518456716       -1.2727176722        5.7529317623
 Ca         5.8777330439        0.9062740905       11.1470057249
 Ca         3.2840285898       -2.1691459538        8.7486921562
 Ca         7.5261772476       -0.6949881048       14.2746810021
 Ca         5.2835780907        0.9740091528        2.3457853467
  C         3.3143239961       -3.3667457597        3.7572569681
  C         6.4964725404       -1.6175028986        9.1264441848
  C         5.0709838607        0.5925586545       15.0817359915
  C         4.1668914830       -2.5389414451       12.5162028061
  C         7.0443492326       -1.1786418575        0.5056895182
  C         4.8064671602        0.6355936196        6.7369369973
  O         5.6478737207       -3.8873816503        4.1313479579
  O         9.7550886632       -2.6345981318       10.1100000674
  O         7.9377170909        0.1383427425       16.3037056204
  O         4.2070221393       -0.6674385632        3.8250384191
  O         6.6349217507       -0.4838524166        9.6633431897
  O         5.3260595964        1.8144826905       14.7756376711
  O         8.2814401598       -0.8695675568        4.2344662912
  O         5.6106786470       -2.4735398520        9.4713460598
  O         4.6373883267        0.3499399327       16.2718940707
  O         7.6729956374       -4.0530741623       11.7589921925
  O         5.9689724783       -0.8677525986        1.1871775634
  O         3.9963245624        1.5715352489        6.5601012635
  O         3.9464190355        1.2173370499       12.1977661640
  O         6.6489375372       -4.8543646149        1.6093357186
  O         4.8258408387       -1.8254315439        6.9604178267
  O         4.8524627529       -1.6897247815       11.9089023759
  O         8.2058701019       -1.1949536514        1.0745888172
  O         6.0425955069        0.6629753265        6.9120828124
 Ca        -0.2231177330        3.9508605912       -0.4616816482
 Ca         3.3996901360        4.1640513975        6.0820566781
 Ca         2.9469521646        6.9741959316       11.4195039497
 Ca         0.4749392551        4.0828449110        8.4617475471
 Ca         3.4592137029        4.7362669759       14.0975320948
 Ca         2.1608234566        6.3491287795        2.6840844106
  C        -0.2869856503        5.5855955436        4.1024243595
  C         3.2162146092        4.1210912888       10.6570210592
  C         1.7882885815        6.4788769363       16.4414774014
  C        -0.0964945319        4.8922880207       13.1374911248
  C         3.0679316698        3.8523654775        1.6516073446
  C         2.4680115221        6.7584667041        7.9944871864
  O         1.5452170730        2.3437082352        5.3490387034
  O         4.3983093572        3.6145838328       10.5416180844
  O         2.8321745938        6.0264636356       15.8768850899
  O         0.1804112010        6.8646654051        3.9565759373
  O         4.0384578890        7.0863303016        9.5518667157
  O         2.5603802186        9.9228989385       15.5780869597
  O         3.4228780581        6.2789989640        4.5208373828
  O         2.4366580307        4.0241847143        9.6394435685
  O         0.5868328513        6.1815022519       16.1145904462
  O         2.8740512419        2.5937641795       13.5050333397
  O         0.9131615522        5.0723775304        1.3288217492
  O        -0.9231741001        8.0692820877        6.7010732341
  O         0.1690884706        8.3045818646       14.1851194314
  O         3.5385681530        2.7090673658        1.5765422665
  O         2.2032075832        5.6577121417        7.3504665101
  O         1.0020561965        5.1139763673       13.6967463845
  O         3.6666246116        4.9564488605        1.7351342831
  O         3.0839809445        7.7331750333        7.4319772763
 Ca         4.6384602368        2.7973846949       -0.3992754971
 Ca         7.5207614265        2.7705266534        6.1555306196
 Ca         5.9546349866        5.2189058405       11.6395533861
 Ca         3.8790480662        2.4368634356        8.7134711005
 Ca         7.4548105309        2.4886566305       13.8333672997
 Ca         5.9529000000        5.2602962342        2.7310841054
  C         4.8485628237        2.6269799091        4.2425653575
  C         8.0163584779        3.1567173931        9.9557185656
  C         6.5829608200        5.3216353433       15.7673996934
  C         3.9743366565        2.3378356023       12.8515065023
  C         7.4594916957        2.6622918503        1.5308724711
  C         5.9721422747        4.9551194301        7.0900444068
  O         5.9869646454        2.0130529548        4.4167912410
  O         9.2246802935        2.5855031579        9.9717507826
  O         7.7127474981        4.6904403508       15.6046731444
  O         4.7875767477        3.9341284605        4.2766599726
  O         7.9667461513        4.4671823080       10.0770664345
  O         6.6186869820        6.6217226146       15.9300426774
  O         7.6446368077        4.3909682178        4.3487653529
  O         6.9722527804        2.4526300896        9.7916662246
  O         5.4633861690        4.6633230110       15.7519580614
  O         7.5998174103        0.5552973587       12.4353670424
  O         6.2247989859        3.1945016698        1.3812040687
  O         5.1047977808        5.8242537363        6.8588914014
  O         4.3864301402        6.6350519616       13.1176672249
  O         7.5555923200        1.4585995458        1.8923004098
  O         5.6009097602        3.6695894691        7.2350213294
  O         4.9855898115        3.1778406400       12.8506982210
  O         8.4828632058        3.4572620007        1.3820189980
  O         7.2751650405        5.1920198549        7.0833350740
     120
 i =      238, E =     -2172.6060239984
 Ca         0.0703727303       -0.3472628198       -0.1885783459
 Ca         2.4711060999        0.2527991051        5.1582667149
 Ca         1.0327299514        2.5920741652       11.7598876902
 Ca        -0.2589133736        0.4095988172        8.6530309175
 Ca         2.8195247391       -0.2339638105       13.7149203953
 Ca         0.6323296235        2.5508578051        3.2902747452
  C        -0.5034396844       -0.1484977809        4.1849472451
  C         2.5126862689        0.2588290927        9.8114736055
  C         1.4580043668        1.9042939926       15.7991506449
  C        -0.2155912741       -0.1914503229       13.4877898012
  C         1.9941178586       -0.1194229634        1.6519560022
  C         1.0829342015        2.0648559179        6.6477422038
  O         0.5619520179       -0.7756429552        4.1385159734
  O         3.7754954680        0.2230407389        9.4606793207
  O         2.0386643296        0.7485115304       15.6494987587
  O        -0.7598850985        1.0809887348        4.1955954169
  O         1.9315789462        1.3796274552       10.1148602478
  O         2.0617259174        3.0334598906       15.9825512167
  O         3.7802418037        1.9651753485        3.9616286368
  O         1.7970132903       -0.8104513334        9.7682159895
  O         0.1542525747        1.8733458484       15.8300168747
  O         2.8802881484       -2.4412953603       12.7580388236
  O         1.0743096576        0.7757619895        1.8088109528
  O        -0.2917539478        2.5446628340        6.9119601695
  O        -0.6353693164        3.7063660105       12.9995809869
  O         1.6299862274       -1.3867835569        1.5036311836
  O         1.1326204076        0.6952694520        6.9341247021
  O         0.6634949636        0.2437181084       12.7688510696
  O         3.2305782416        0.1547456741        1.4642377703
  O         1.9397726916        2.7801982612        7.5282080627
 Ca         3.7064854583       -1.5462364739        0.0973965520
 Ca         6.6484024345       -1.2745119239        5.7532154553
 Ca         5.8790210875        0.9139724057       11.1450532679
 Ca         3.2830919971       -2.1685112234        8.7450802776
 Ca         7.5243092171       -0.6897916314       14.2787728308
 Ca         5.2821280874        0.9728307163        2.3427734829
  C         3.3114423750       -3.3634241474        3.7590954391
  C         6.4980045746       -1.6122364972        9.1278712611
  C         5.0673548695        0.5912682437       15.0877413675
  C         4.1662423218       -2.5375323195       12.5170040989
  C         7.0456303059       -1.1817589705        0.5058017668
  C         4.8050668053        0.6356358551        6.7363702780
  O         5.6430458269       -3.8862476978        4.1347499794
  O         9.7522525209       -2.6307601344       10.1176129785
  O         7.9378027224        0.1401994434       16.3074106707
  O         4.2115083743       -0.6624424172        3.8228839984
  O         6.6356121317       -0.4793834318        9.6661301654
  O         5.3248528747        1.8112841962       14.7737546206
  O         8.2809034035       -0.8778370112        4.2322696158
  O         5.6119375864       -2.4684286355        9.4697285677
  O         4.6375942283        0.3574401293       16.2827561145
  O         7.6764723352       -4.0445975974       11.7561299572
  O         5.9696242223       -0.8734778481        1.1879304244
  O         3.9959025285        1.5717945597        6.5594257724
  O         3.9485967730        1.2183173059       12.2000010555
  O         6.6446030841       -4.8573832348        1.6057310340
  O         4.8229883562       -1.8279194632        6.9583479747
  O         4.8512350785       -1.6889672842       11.9080139664
  O         8.2079055150       -1.1968897840        1.0725291469
  O         6.0419127531        0.6622211415        6.9119049140
 Ca        -0.2197670664        3.9478683322       -0.4631469624
 Ca         3.4012330290        4.1688989090        6.0828351349
 Ca         2.9461216268        6.9815375493       11.4205562071
 Ca         0.4764991775        4.0862989870        8.4582952635
 Ca         3.4557817027        4.7398131136       14.0952447922
 Ca         2.1629219158        6.3414183088        2.6821257755
  C        -0.2883557265        5.5917233085        4.1026916482
  C         3.2152902100        4.1224969632       10.6559091364
  C         1.7896266776        6.4803838053       16.4393029815
  C        -0.0987303831        4.8936483250       13.1393680792
  C         3.0653328905        3.8463926861        1.6455161314
  C         2.4684840122        6.7603341821        7.9956796343
  O         1.5399447934        2.3420445423        5.3463701232
  O         4.3950415926        3.6123823012       10.5407961173
  O         2.8343374487        6.0268209811       15.8770230938
  O         0.1813578526        6.8662859526        3.9548175868
  O         4.0368232056        7.0868941826        9.5502362573
  O         2.5633720723        9.9260557073       15.5831809952
  O         3.4252349459        6.2716033814        4.5214225578
  O         2.4359323271        4.0251142686        9.6389161090
  O         0.5892542398        6.1792537094       16.1115102206
  O         2.8702913156        2.5971736779       13.5009286044
  O         0.9133545985        5.0717815262        1.3282278319
  O        -0.9261720066        8.0680736964        6.7026089963
  O         0.1661049730        8.2963086161       14.1995461983
  O         3.5374447394        2.7062723164        1.5693466678
  O         2.1992413128        5.6601547501        7.3510006785
  O         1.0010138193        5.1110792960       13.6970024936
  O         3.6674899390        4.9502947511        1.7318607283
  O         3.0873526956        7.7319186191        7.4307830388
 Ca         4.6476648073        2.7962132031       -0.3982588549
 Ca         7.5163881637        2.7730849506        6.1620015688
 Ca         5.9586860499        5.2160064447       11.6381435582
 Ca         3.8737031615        2.4397016274        8.7109633224
 Ca         7.4510517151        2.4917066581       13.8352989524
 Ca         5.9503036984        5.2648903348        2.7288625958
  C         4.8522525950        2.6275299697        4.2427685027
  C         8.0223760393        3.1627352509        9.9599029006
  C         6.5866294864        5.3226733029       15.7610196552
  C         3.9732039128        2.3400624885       12.8516303287
  C         7.4604905914        2.6625511864        1.5345648102
  C         5.9709611772        4.9494913654        7.0910641904
  O         5.9891435958        2.0091564514        4.4150665786
  O         9.2291215308        2.5918064670        9.9774340389
  O         7.7151009695        4.6891799750       15.6014539116
  O         4.7864994187        3.9350351832        4.2819511483
  O         7.9703029279        4.4700864382       10.0824342936
  O         6.6272088415        6.6228894048       15.9238044292
  O         7.6409607883        4.3924296805        4.3462501258
  O         6.9794360112        2.4561275746        9.7932950467
  O         5.4670698069        4.6656399570       15.7402733812
  O         7.5960011901        0.5542311302       12.4385062804
  O         6.2278073841        3.1975577045        1.3830058896
  O         5.1091792762        5.8242538160        6.8595842387
  O         4.3913596020        6.6423872930       13.1172505331
  O         7.5536217485        1.4590060167        1.8961302122
  O         5.5911478507        3.6680660159        7.2345672038
  O         4.9832584215        3.1815565962       12.8531295456
  O         8.4862813791        3.4564458271        1.3895109546
  O         7.2759694698        5.1748289055        7.0831223779
     120
 i =      239, E =     -2172.6097801027
 Ca         0.0737788744       -0.3490555995       -0.1945883380
 Ca         2.4658301074        0.2541300311        5.1482713538
 Ca         1.0270928766        2.5939062065       11.7627775988
 Ca        -0.2604403027        0.4122437475        8.6536471372
 Ca         2.8189419274       -0.2332312528       13.7155270101
 Ca         0.6085185096        2.5528919551        3.2863396111
  C        -0.5068778288       -0.1524805534        4.1843088219
  C         2.5131331999        0.2590850692        9.8099645949
  C         1.4640116253        1.9012810473       15.8013473012
  C        -0.2105901881       -0.2024745220       13.4921579054
  C         1.9908700916       -0.1214419764        1.6562011746
  C         1.0837720269        2.0636915304        6.6446738701
  O         0.5622982316       -0.7747985601        4.1377829034
  O         3.7757893243        0.2270227212        9.4550755020
  O         2.0385587361        0.7427405751       15.6482910729
  O        -0.7678572208        1.0737045807        4.1993432456
  O         1.9292396434        1.3782276220       10.1206015261
  O         2.0722477624        3.0268779185       15.9884394136
  O         3.7831104122        1.9672442892        3.9548084689
  O         1.8022900573       -0.8110560307        9.7687900173
  O         0.1596182839        1.8737514845       15.8303228891
  O         2.8798667101       -2.4432494766       12.7580025656
  O         1.0747122376        0.7764552536        1.8122800285
  O        -0.2914052046        2.5428272479        6.9086048346
  O        -0.6382015687        3.7096230487       12.9981524747
  O         1.6248125552       -1.3876079474        1.5029894021
  O         1.1387477885        0.6934169388        6.9376591886
  O         0.6625364464        0.2380745363       12.7665919139
  O         3.2275295904        0.1480128038        1.4745550252
  O         1.9394090696        2.7822930742        7.5209563387
 Ca         3.7049140509       -1.5469471572        0.0965093832
 Ca         6.6458630078       -1.2763946400        5.7532390736
 Ca         5.8797365229        0.9218619676       11.1427193210
 Ca         3.2823012518       -2.1673927406        8.7399933799
 Ca         7.5230594974       -0.6846078250       14.2831431776
 Ca         5.2798014803        0.9711242290        2.3400874436
  C         3.3086255444       -3.3591892302        3.7603843024
  C         6.4994631705       -1.6073965408        9.1286309213
  C         5.0631308203        0.5900232708       15.0948717347
  C         4.1657991375       -2.5362446110       12.5181043640
  C         7.0467543735       -1.1843608704        0.5059466046
  C         4.8030214576        0.6357195098        6.7357316597
  O         5.6391541018       -3.8861405826        4.1373015267
  O         9.7499623708       -2.6262023494       10.1254829849
  O         7.9380701436        0.1417205261       16.3113143316
  O         4.2160611110       -0.6583998059        3.8212029457
  O         6.6365242286       -0.4755037755        9.6692739078
  O         5.3236809459        1.8083392321       14.7708947306
  O         8.2795802541       -0.8857565633        4.2303909792
  O         5.6130782926       -2.4640850028        9.4680020710
  O         4.6368736726        0.3646206245       16.2945679200
  O         7.6804992319       -4.0369622119       11.7540650379
  O         5.9702727032       -0.8782000710        1.1884288341
  O         3.9950318447        1.5723694381        6.5579879670
  O         3.9519436534        1.2191516367       12.2026989123
  O         6.6402674665       -4.8603646463        1.6039818312
  O         4.8210559863       -1.8294537204        6.9554425660
  O         4.8499038834       -1.6892831103       11.9077478224
  O         8.2097012606       -1.1990765063        1.0704540230
  O         6.0400605803        0.6614665802        6.9119740951
 Ca        -0.2161835809        3.9452425859       -0.4633212792
 Ca         3.4025744616        4.1733568315        6.0832342269
 Ca         2.9462476582        6.9897387681       11.4216144332
 Ca         0.4782770898        4.0899334970        8.4546507995
 Ca         3.4521583956        4.7431568074       14.0932228052
 Ca         2.1644856872        6.3346496243        2.6812896869
  C        -0.2897049962        5.5960404253        4.1032203915
  C         3.2141451139        4.1236556209       10.6543061071
  C         1.7911208955        6.4817381542       16.4375245131
  C        -0.1006993628        4.8951804375       13.1407587934
  C         3.0624419830        3.8410697278        1.6397913391
  C         2.4689377742        6.7625165470        7.9967540762
  O         1.5347732232        2.3395264036        5.3434801922
  O         4.3925143300        3.6111177185       10.5402256479
  O         2.8364198004        6.0273476844       15.8760033646
  O         0.1826256066        6.8665945856        3.9528974907
  O         4.0354285576        7.0876481294        9.5491745429
  O         2.5659397612        9.9299787248       15.5873464094
  O         3.4277719260        6.2636724420        4.5212310429
  O         2.4341035018        4.0255351308        9.6386821851
  O         0.5916178742        6.1777620774       16.1094206663
  O         2.8667602238        2.5999337237       13.4963364204
  O         0.9141392517        5.0706198065        1.3273576909
  O        -0.9291473598        8.0668534196        6.7030659453
  O         0.1621713322        8.2873702076       14.2144152511
  O         3.5352752723        2.7031381449        1.5613576411
  O         2.1962549569        5.6624634003        7.3516725417
  O         0.9997079351        5.1083873659       13.6965945455
  O         3.6679317053        4.9440715629        1.7297441413
  O         3.0901505836        7.7313921100        7.4296360009
 Ca         4.6572362234        2.7963536828       -0.3979665532
 Ca         7.5116967303        2.7757097174        6.1674896996
 Ca         5.9624561806        5.2133060346       11.6360844156
 Ca         3.8678319699        2.4419060580        8.7081686311
 Ca         7.4472654605        2.4946045925       13.8378194293
 Ca         5.9473298725        5.2688656790        2.7274819208
  C         4.8555578905        2.6278674564        4.2427999136
  C         8.0279317553        3.1678613790        9.9641235841
  C         6.5903048334        5.3236461721       15.7543354692
  C         3.9722643154        2.3422329844       12.8516194466
  C         7.4614930842        2.6633631996        1.5386459165
  C         5.9696057237        4.9439213431        7.0920900160
  O         5.9910905872        2.0062813369        4.4134424579
  O         9.2347564981        2.5972985603        9.9838561125
  O         7.7175712153        4.6872924147       15.5984652316
  O         4.7858394434        3.9360256944        4.2871014567
  O         7.9724177548        4.4720884666       10.0867962894
  O         6.6352932369        6.6233581672       15.9165903365
  O         7.6373622458        4.3944522924        4.3439273871
  O         6.9856355884        2.4588126107        9.7952350084
  O         5.4700985736        4.6680287105       15.7296785055
  O         7.5919398204        0.5532015251       12.4417196152
  O         6.2305462038        3.2010091541        1.3842398165
  O         5.1135386751        5.8245871163        6.8603473895
  O         4.3964763573        6.6505056436       13.1173484755
  O         7.5514296732        1.4595650427        1.9000221864
  O         5.5811460023        3.6668858571        7.2339482328
  O         4.9811676820        3.1855925084       12.8554984768
  O         8.4899678668        3.4555412675        1.3958734461
  O         7.2775411558        5.1558295302        7.0838150015
     120
 i =      240, E =     -2172.6137000251
 Ca         0.0768322465       -0.3509474401       -0.2005460837
 Ca         2.4603716798        0.2549560614        5.1384585804
 Ca         1.0218614907        2.5956537751       11.7659366745
 Ca        -0.2618333720        0.4145094323        8.6540290569
 Ca         2.8186670773       -0.2328887609       13.7155870216
 Ca         0.5845646132        2.5546480176        3.2811853002
  C        -0.5087924035       -0.1567231428        4.1842803071
  C         2.5133186112        0.2593822992        9.8093780142
  C         1.4699131489        1.8983609458       15.8035888867
  C        -0.2055539655       -0.2143893149       13.4959073377
  C         1.9878976018       -0.1232407688        1.6604341297
  C         1.0845099302        2.0627589171        6.6417897305
  O         0.5633992372       -0.7745690203        4.1370309620
  O         3.7759697693        0.2304006406        9.4498111392
  O         2.0391788867        0.7377370368       15.6475072097
  O        -0.7762566856        1.0658934360        4.2036007215
  O         1.9272901795        1.3763839005       10.1258656120
  O         2.0825077404        3.0204991522       15.9940407808
  O         3.7861626377        1.9690052619        3.9484068358
  O         1.8067678021       -0.8121317896        9.7693992328
  O         0.1646979647        1.8745824123       15.8305337646
  O         2.8793615264       -2.4450344397       12.7578685835
  O         1.0752133960        0.7772991021        1.8151218743
  O        -0.2909150135        2.5407593689        6.9053626054
  O        -0.6406661148        3.7131302994       12.9961752989
  O         1.6199895473       -1.3884608227        1.5027381892
  O         1.1449546510        0.6914558697        6.9395714252
  O         0.6616075416        0.2321770728       12.7640809069
  O         3.2245946403        0.1417373790        1.4851085825
  O         1.9390225008        2.7844878130        7.5132013755
 Ca         3.7038286050       -1.5477334647        0.0955429308
 Ca         6.6433915580       -1.2780610078        5.7532533430
 Ca         5.8798986943        0.9300639141       11.1404067163
 Ca         3.2811543296       -2.1663523457        8.7346007797
 Ca         7.5216221877       -0.6795546905       14.2875592584
 Ca         5.2772816845        0.9689270644        2.3377497532
  C         3.3055622443       -3.3545501452        3.7617686908
  C         6.5004798304       -1.6021993813        9.1290303687
  C         5.0588875435        0.5890817767       15.1027454704
  C         4.1652199278       -2.5351916944       12.5197761982
  C         7.0476675509       -1.1868833727        0.5060159284
  C         4.8009624104        0.6358272058        6.7353442017
  O         5.6357982348       -3.8859551244        4.1401669609
  O         9.7473209022       -2.6219207738       10.1329657306
  O         7.9382204175        0.1429958626       16.3148359928
  O         4.2207934430       -0.6544099095        3.8190382212
  O         6.6376532901       -0.4717342115        9.6724956062
  O         5.3217909727        1.8052828389       14.7672521184
  O         8.2772354352       -0.8936352420        4.2285419484
  O         5.6142962988       -2.4598265719        9.4663242775
  O         4.6363956955        0.3723227739       16.3068225207
  O         7.6847121131       -4.0291919300       11.7522962775
  O         5.9705486961       -0.8826584136        1.1885171700
  O         3.9943125079        1.5730993213        6.5564713042
  O         3.9558032133        1.2203889985       12.2047147670
  O         6.6358611741       -4.8628507898        1.6027562556
  O         4.8197761902       -1.8307711208        6.9526948991
  O         4.8486539947       -1.6897474056       11.9079472675
  O         8.2110278102       -1.2014067742        1.0684662063
  O         6.0381073979        0.6602584792        6.9121189260
 Ca        -0.2127014225        3.9427168517       -0.4631399909
 Ca         3.4034733747        4.1779213281        6.0830930752
 Ca         2.9464175867        6.9978740611       11.4225647612
 Ca         0.4804319834        4.0936149936        8.4507984351
 Ca         3.4487018451        4.7463314005       14.0917147206
 Ca         2.1656042192        6.3280326809        2.6813459973
  C        -0.2915107171        5.6001426575        4.1041318383
  C         3.2132452501        4.1249006739       10.6525625130
  C         1.7928692662        6.4825928417       16.4358975036
  C        -0.1026947359        4.8969804220       13.1417999126
  C         3.0595287514        3.8362873088        1.6339960473
  C         2.4693575355        6.7645059492        7.9977154584
  O         1.5292843465        2.3373114165        5.3404425499
  O         4.3902219246        3.6099415406       10.5402333670
  O         2.8384024638        6.0276736406       15.8744001249
  O         0.1837874410        6.8668942533        3.9510399867
  O         4.0339501206        7.0878933996        9.5482014547
  O         2.5677401526        9.9336722500       15.5911061009
  O         3.4303560946        6.2561774697        4.5207389371
  O         2.4318520566        4.0260433032        9.6386044553
  O         0.5942471544        6.1762317260       16.1074543614
  O         2.8635536737        2.6023668059       13.4912673522
  O         0.9152198010        5.0691028289        1.3260235241
  O        -0.9316071100        8.0658075251        6.7041386744
  O         0.1574338167        8.2785983716       14.2306156737
  O         3.5322259861        2.7000133518        1.5521844544
  O         2.1935438145        5.6642421459        7.3525725169
  O         0.9984467337        5.1056576992       13.6954062657
  O         3.6685214251        4.9381324799        1.7286108194
  O         3.0926837280        7.7306637666        7.4285391717
 Ca         4.6670073545        2.7963768361       -0.3977738153
 Ca         7.5070141345        2.7781030780        6.1721202045
 Ca         5.9660303408        5.2108609943       11.6339549894
 Ca         3.8624841752        2.4446192312        8.7049583880
 Ca         7.4433286933        2.4973594670       13.8405514284
 Ca         5.9444235104        5.2727311201        2.7266987863
  C         4.8584490524        2.6281262687        4.2428547054
  C         8.0330437390        3.1719051118        9.9680195620
  C         6.5940459014        5.3244291900       15.7471652137
  C         3.9715156112        2.3443913518       12.8513010540
  C         7.4625572998        2.6644848655        1.5428272547
  C         5.9681839910        4.9385981174        7.0931181339
  O         5.9927480480        2.0034044017        4.4120301305
  O         9.2401569841        2.6019448236        9.9900065178
  O         7.7201635442        4.6849487885       15.5959027642
  O         4.7852541197        3.9369917856        4.2919669079
  O         7.9732223049        4.4726435677       10.0906225219
  O         6.6428255058        6.6230552874       15.9081323842
  O         7.6338500907        4.3961632195        4.3414651406
  O         6.9913106376        2.4610726823        9.7973358600
  O         5.4726959490        4.6706176846       15.7188990712
  O         7.5875950102        0.5519595768       12.4453746539
  O         6.2333204444        3.2048606172        1.3853789238
  O         5.1178055190        5.8252026926        6.8613571237
  O         4.4016108794        6.6591476409       13.1175102421
  O         7.5491368175        1.4601690820        1.9032314977
  O         5.5703375520        3.6659455475        7.2327209712
  O         4.9796082676        3.1896354485       12.8578813857
  O         8.4937414338        3.4545730509        1.4013992712
  O         7.2797016104        5.1374355995        7.0857118843
     120
 i =      241, E =     -2172.6177983518
 Ca         0.0796324372       -0.3529668039       -0.2065986377
 Ca         2.4539213160        0.2552592105        5.1289527341
 Ca         1.0168447138        2.5969254402       11.7698611061
 Ca        -0.2625656769        0.4166233560        8.6538536083
 Ca         2.8187120584       -0.2331136746       13.7146604988
 Ca         0.5615841634        2.5557471172        3.2752879062
  C        -0.5110739982       -0.1609254983        4.1848991419
  C         2.5134139820        0.2590591147        9.8089110904
  C         1.4754908297        1.8956590927       15.8058581256
  C        -0.2007898126       -0.2272702374       13.4993224859
  C         1.9848717551       -0.1249320869        1.6648880165
  C         1.0848001529        2.0620416437        6.6386792953
  O         0.5648012316       -0.7750477628        4.1363073264
  O         3.7762618014        0.2328735303        9.4445092511
  O         2.0404241470        0.7333450938       15.6468891222
  O        -0.7845012789        1.0586336947        4.2081908704
  O         1.9254759032        1.3741615244       10.1306433992
  O         2.0921177758        3.0146838138       15.9992179536
  O         3.7893542862        1.9705586398        3.9427339542
  O         1.8105318836       -0.8137947715        9.7701075737
  O         0.1694042024        1.8758401341       15.8305379470
  O         2.8787280693       -2.4466769795       12.7575575599
  O         1.0757732365        0.7784224845        1.8177091731
  O        -0.2908236694        2.5384032489        6.9024212913
  O        -0.6429517069        3.7170274617       12.9937873599
  O         1.6152112957       -1.3894465711        1.5030312759
  O         1.1511714633        0.6895632858        6.9398125656
  O         0.6606636738        0.2259045099       12.7614026459
  O         3.2215973920        0.1358569957        1.4959805845
  O         1.9383042804        2.7869462245        7.5050925922
 Ca         3.7032476603       -1.5483846958        0.0944894477
 Ca         6.6414476502       -1.2793235809        5.7534607201
 Ca         5.8795437904        0.9387422963       11.1378060879
 Ca         3.2798028456       -2.1656858395        8.7289359699
 Ca         7.5211365572       -0.6746091075       14.2918747288
 Ca         5.2741712535        0.9667060393        2.3353368045
  C         3.3022026426       -3.3496272305        3.7622158435
  C         6.5012168092       -1.5970859824        9.1289821933
  C         5.0544456537        0.5890594750       15.1108816174
  C         4.1646183393       -2.5341873195       12.5216843881
  C         7.0483251574       -1.1891695419        0.5058920591
  C         4.7990057321        0.6358183769        6.7356199559
  O         5.6324147288       -3.8855764059        4.1433383378
  O         9.7448598461       -2.6173515604       10.1398891659
  O         7.9380117847        0.1436244888       16.3184616109
  O         4.2258280155       -0.6507649411        3.8165217518
  O         6.6389041651       -0.4681180694        9.6760702889
  O         5.3189767344        1.8018724140       14.7628029651
  O         8.2748108687       -0.9014856307        4.2268521032
  O         5.6154262910       -2.4561452378        9.4646500244
  O         4.6362821152        0.3810904379       16.3182845821
  O         7.6887697080       -4.0214185147       11.7507116177
  O         5.9705561190       -0.8869719013        1.1883270323
  O         3.9941569813        1.5740293931        6.5550642860
  O         3.9604602039        1.2221198040       12.2064563501
  O         6.6319259098       -4.8648515561        1.6019724360
  O         4.8187642568       -1.8320114245        6.9493334156
  O         4.8473906188       -1.6906797806       11.9084167792
  O         8.2120128240       -1.2040045937        1.0665554003
  O         6.0360603211        0.6588296753        6.9123647535
 Ca        -0.2093810030        3.9405216629       -0.4626570517
 Ca         3.4039291425        4.1825174139        6.0828771726
 Ca         2.9468381318        7.0061697821       11.4231542785
 Ca         0.4831216233        4.0970308612        8.4469542345
 Ca         3.4456652108        4.7491960598       14.0911246778
 Ca         2.1662432913        6.3216148748        2.6823171593
  C        -0.2937505768        5.6039921499        4.1051574659
  C         3.2122628752        4.1254190392       10.6507058510
  C         1.7948115883        6.4831625071       16.4344914413
  C        -0.1045988210        4.8990770395       13.1424153388
  C         3.0566127177        3.8319646077        1.6281228009
  C         2.4696640513        6.7665784701        7.9986142723
  O         1.5227484674        2.3352832188        5.3373262758
  O         4.3883044144        3.6087064462       10.5410188801
  O         2.8404479842        6.0279622257       15.8720642136
  O         0.1841446166        6.8668855352        3.9494960707
  O         4.0324055809        7.0878954314        9.5471900820
  O         2.5692532363        9.9370262450       15.5950522289
  O         3.4326356591        6.2490517218        4.5198019631
  O         2.4293471017        4.0264896855        9.6385323318
  O         0.5970221004        6.1751573418       16.1058176383
  O         2.8606878796        2.6048478981       13.4855418916
  O         0.9170714545        5.0670613252        1.3241541734
  O        -0.9337636559        8.0649945373        6.7059284193
  O         0.1523374637        8.2698556768       14.2475576455
  O         3.5290403539        2.6954198182        1.5415585610
  O         2.1910010761        5.6658660334        7.3535890650
  O         0.9973149609        5.1032426004       13.6937134282
  O         3.6693908850        4.9319049695        1.7284929816
  O         3.0953846436        7.7299807682        7.4273062443
 Ca         4.6766755827        2.7955000967       -0.3978609549
 Ca         7.5025665897        2.7800391544        6.1763289699
 Ca         5.9690094831        5.2088262563       11.6314792889
 Ca         3.8575527066        2.4481656234        8.7011208302
 Ca         7.4388503299        2.4995759763       13.8436100556
 Ca         5.9413203022        5.2762839020        2.7259412426
  C         4.8611209694        2.6284372566        4.2429594016
  C         8.0377184877        3.1747753338        9.9715032389
  C         6.5979419541        5.3247929106       15.7394609358
  C         3.9710423074        2.3467057741       12.8507661597
  C         7.4636857259        2.6660451126        1.5471835040
  C         5.9669203923        4.9337592776        7.0939251955
  O         5.9937379871        2.0004771119        4.4104027623
  O         9.2455617071        2.6059672097        9.9952695494
  O         7.7232241414        4.6822352101       15.5940832351
  O         4.7849644061        3.9379553513        4.2965548175
  O         7.9729237518        4.4727332187       10.0950607084
  O         6.6499800163        6.6224531443       15.8985598466
  O         7.6310471981        4.3980842107        4.3393404212
  O         6.9965007616        2.4624772616        9.7995035301
  O         5.4745327448        4.6736069181       15.7074346981
  O         7.5828335967        0.5504674110       12.4491273155
  O         6.2360595182        3.2090959082        1.3868210771
  O         5.1219342013        5.8260530191        6.8622363697
  O         4.4064767597        6.6684750465       13.1181975796
  O         7.5469439649        1.4609530414        1.9059142233
  O         5.5585959644        3.6642750677        7.2313619412
  O         4.9788371369        3.1935502766       12.8602152069
  O         8.4972639948        3.4533335798        1.4054825174
  O         7.2818970784        5.1200766948        7.0879324849
     120
 i =      242, E =     -2172.6220684530
 Ca         0.0821903586       -0.3550327940       -0.2124577759
 Ca         2.4471850307        0.2556916898        5.1196205720
 Ca         1.0119655009        2.5980918959       11.7740551851
 Ca        -0.2628781426        0.4186560981        8.6534934081
 Ca         2.8187227740       -0.2340789568       13.7126812623
 Ca         0.5385279541        2.5562375413        3.2689754208
  C        -0.5129214887       -0.1648220125        4.1861073128
  C         2.5135180170        0.2588131512        9.8087102044
  C         1.4807666633        1.8931522013       15.8081413400
  C        -0.1963632694       -0.2408575552       13.5023110474
  C         1.9817108153       -0.1267096373        1.6693517383
  C         1.0846832358        2.0611683597        6.6357311160
  O         0.5666886280       -0.7760852214        4.1354898493
  O         3.7761899700        0.2352946552        9.4389529008
  O         2.0421311523        0.7294133456       15.6462784827
  O        -0.7930369667        1.0516518776        4.2128287305
  O         1.9237580443        1.3718010597       10.1352641061
  O         2.1012129977        3.0092914984       16.0048067178
  O         3.7926329581        1.9717574155        3.9378675279
  O         1.8137751193       -0.8158144799        9.7708402161
  O         0.1740373559        1.8775971164       15.8304437030
  O         2.8779043648       -2.4482929624       12.7571765932
  O         1.0758170632        0.7794958377        1.8202097986
  O        -0.2909370674        2.5360844946        6.8997229276
  O        -0.6455346072        3.7211210232       12.9914090247
  O         1.6100975189       -1.3909023778        1.5036650958
  O         1.1573285506        0.6880690812        6.9399467551
  O         0.6596373542        0.2194707804       12.7585413833
  O         3.2193244283        0.1300774022        1.5069542684
  O         1.9374510617        2.7893690798        7.4972766146
 Ca         3.7031169241       -1.5488087317        0.0935012855
 Ca         6.6399317632       -1.2802910020        5.7536425153
 Ca         5.8788674925        0.9474416326       11.1349659944
 Ca         3.2784529341       -2.1648902547        8.7228582860
 Ca         7.5207881751       -0.6697007779       14.2961429156
 Ca         5.2706781063        0.9643071038        2.3331017304
  C         3.2987917075       -3.3450905980        3.7625594002
  C         6.5015014933       -1.5923143643        9.1285578948
  C         5.0500578077        0.5890196606       15.1190383896
  C         4.1636418604       -2.5332903582       12.5234417993
  C         7.0487189188       -1.1911540713        0.5056372595
  C         4.7968760499        0.6357775075        6.7360343373
  O         5.6291420972       -3.8853479172        4.1463326116
  O         9.7433612312       -2.6123559255       10.1460981364
  O         7.9377212279        0.1443439219       16.3222449834
  O         4.2309724452       -0.6471335094        3.8141642809
  O         6.6402722986       -0.4647490864        9.6800249805
  O         5.3154674599        1.7978498411       14.7587316819
  O         8.2721577265       -0.9097908322        4.2259307471
  O         5.6162462167       -2.4532511555        9.4629656912
  O         4.6362094886        0.3904403716       16.3287974483
  O         7.6929200527       -4.0140357505       11.7485953037
  O         5.9703576160       -0.8908717668        1.1878155194
  O         3.9938626020        1.5747953156        6.5532474122
  O         3.9661829428        1.2241406312       12.2085387718
  O         6.6288574412       -4.8668311413        1.6018945621
  O         4.8176639361       -1.8334135757        6.9452748077
  O         4.8458104176       -1.6915961136       11.9090994748
  O         8.2127327050       -1.2068526554        1.0649878916
  O         6.0337729842        0.6575836196        6.9126689187
 Ca        -0.2061294788        3.9386532426       -0.4617315274
 Ca         3.4039927555        4.1869908663        6.0824186282
 Ca         2.9476921848        7.0147342875       11.4235195695
 Ca         0.4861269707        4.1004098630        8.4430324046
 Ca         3.4427707370        4.7517949350       14.0907171956
 Ca         2.1663835385        6.3157277103        2.6841238216
  C        -0.2961375211        5.6067643997        4.1061187957
  C         3.2108167557        4.1261791115       10.6486890654
  C         1.7969086984        6.4834338659       16.4332370347
  C        -0.1063728790        4.9011954429       13.1427827222
  C         3.0540156955        3.8270461154        1.6224079932
  C         2.4699621736        6.7687456344        7.9994227989
  O         1.5154420279        2.3329394503        5.3334256949
  O         4.3867474916        3.6079126568       10.5419052623
  O         2.8426206645        6.0283743896       15.8691884815
  O         0.1839090904        6.8670131566        3.9476357382
  O         4.0312081927        7.0878007977        9.5463617678
  O         2.5708611533        9.9402485655       15.5991277985
  O         3.4355012040        6.2428324724        4.5182313834
  O         2.4262957662        4.0275414348        9.6383182566
  O         0.5996599766        6.1745519599       16.1048210647
  O         2.8577889720        2.6073815683       13.4792338899
  O         0.9194827768        5.0643893018        1.3222146032
  O        -0.9357124744        8.0642904997        6.7075581911
  O         0.1469361643        8.2611869165       14.2630485272
  O         3.5258611187        2.6899110001        1.5312033050
  O         2.1891323775        5.6671486431        7.3546421286
  O         0.9966276756        5.1011674819       13.6920018900
  O         3.6706188354        4.9246647904        1.7285700692
  O         3.0979305490        7.7296807022        7.4258538309
 Ca         4.6864493727        2.7952335692       -0.3985332087
 Ca         7.4981924857        2.7817493755        6.1796295809
 Ca         5.9717881173        5.2071025015       11.6287191687
 Ca         3.8527173385        2.4516385264        8.6971231532
 Ca         7.4343511069        2.5016224569       13.8468018237
 Ca         5.9379876307        5.2794807920        2.7257927112
  C         4.8635050838        2.6287606932        4.2430035345
  C         8.0421574287        3.1770873750        9.9748810423
  C         6.6020849940        5.3247818004       15.7315961984
  C         3.9708012727        2.3490932266       12.8500615384
  C         7.4645978183        2.6678388162        1.5514801602
  C         5.9657153387        4.9292413172        7.0946933706
  O         5.9940218223        1.9979011758        4.4088481639
  O         9.2512091519        2.6098436569        9.9995881211
  O         7.7272782611        4.6794023218       15.5931256299
  O         4.7849872753        3.9386032859        4.3004244253
  O         7.9722408940        4.4744560717       10.1010106829
  O         6.6566918545        6.6221643915       15.8886964397
  O         7.6285699631        4.4004953104        4.3374528145
  O         7.0015107973        2.4632640808        9.8018171345
  O         5.4757783639        4.6770952687       15.6951999344
  O         7.5774018429        0.5493500856       12.4530821029
  O         6.2386394722        3.2135465381        1.3880844146
  O         5.1263606214        5.8274059206        6.8632355388
  O         4.4112549594        6.6786256751       13.1197481461
  O         7.5449868102        1.4620081107        1.9085332978
  O         5.5471271459        3.6619063912        7.2307299809
  O         4.9785056138        3.1976512086       12.8625333561
  O         8.5005239603        3.4516980983        1.4080523674
  O         7.2838576550        5.1026676255        7.0906274016
     120
 i =      243, E =     -2172.6265248649
 Ca         0.0846445375       -0.3571885408       -0.2183455829
 Ca         2.4402460192        0.2560315374        5.1106509765
 Ca         1.0072499516        2.5988525258       11.7784979416
 Ca        -0.2626619742        0.4207966656        8.6528879385
 Ca         2.8185351742       -0.2355416447       13.7099526030
 Ca         0.5157202262        2.5565049439        3.2624722628
  C        -0.5146160713       -0.1684812210        4.1878600322
  C         2.5133999994        0.2583356224        9.8086767846
  C         1.4857827700        1.8907459299       15.8104657267
  C        -0.1921626942       -0.2550891733       13.5049354128
  C         1.9783472088       -0.1284952136        1.6738191840
  C         1.0841238186        2.0601371838        6.6327512809
  O         0.5684893252       -0.7776418756        4.1348222397
  O         3.7755985658        0.2378358259        9.4336336224
  O         2.0441250363        0.7256595129       15.6458791814
  O        -0.8016883545        1.0447016857        4.2176834961
  O         1.9222221869        1.3694131950       10.1395589377
  O         2.1105700632        3.0033336304       16.0111463701
  O         3.7959012014        1.9725174796        3.9338420113
  O         1.8165291409       -0.8180945201        9.7716295588
  O         0.1784925545        1.8796920465       15.8303124277
  O         2.8769974450       -2.4498421915       12.7566231784
  O         1.0755572775        0.7804835701        1.8226889446
  O        -0.2911513064        2.5336254214        6.8973739829
  O        -0.6482267580        3.7253395091       12.9890769614
  O         1.6046444088       -1.3926727510        1.5042184448
  O         1.1630480801        0.6869236522        6.9393565836
  O         0.6585557768        0.2129550231       12.7552850550
  O         3.2174434502        0.1244936292        1.5178922259
  O         1.9363531565        2.7916218616        7.4896613930
 Ca         3.7033315700       -1.5489739080        0.0924407464
 Ca         6.6386497807       -1.2806964392        5.7539189449
 Ca         5.8780495885        0.9562611081       11.1319668762
 Ca         3.2770499577       -2.1642028835        8.7168115784
 Ca         7.5204888086       -0.6646128501       14.3004015290
 Ca         5.2671263898        0.9622448706        2.3306431704
  C         3.2951249007       -3.3406557074        3.7623280977
  C         6.5014842421       -1.5877897087        9.1279598555
  C         5.0456417633        0.5889251823       15.1272243617
  C         4.1625304121       -2.5324071341       12.5250945598
  C         7.0490370908       -1.1931257750        0.5053244784
  C         4.7946472529        0.6355868066        6.7365701065
  O         5.6256881934       -3.8849908257        4.1493781740
  O         9.7427465524       -2.6070396791       10.1520268000
  O         7.9374470326        0.1452850412       16.3262345676
  O         4.2363039281       -0.6438972271        3.8121900749
  O         6.6417371207       -0.4616290131        9.6839470018
  O         5.3115076846        1.7938127055       14.7548519475
  O         8.2692049304       -0.9182467275        4.2251748300
  O         5.6168220536       -2.4509085843        9.4612984386
  O         4.6358776328        0.4004126104       16.3386828530
  O         7.6972202372       -4.0069372937       11.7464019220
  O         5.9700651355       -0.8947017792        1.1872005407
  O         3.9934510208        1.5754409922        6.5515350761
  O         3.9723615311        1.2264619819       12.2107368534
  O         6.6262585316       -4.8688959714        1.6020629847
  O         4.8165320650       -1.8350300930        6.9408881200
  O         4.8441548839       -1.6922919231       11.9099079316
  O         8.2133140903       -1.2098489917        1.0638273613
  O         6.0314384603        0.6563610738        6.9130176820
 Ca        -0.2030531847        3.9371192751       -0.4608486665
 Ca         3.4040253812        4.1914003962        6.0820465908
 Ca         2.9489245349        7.0229679927       11.4235454056
 Ca         0.4893667714        4.1034777010        8.4391503274
 Ca         3.4402308637        4.7542175836       14.0905687735
 Ca         2.1664053160        6.3099526447        2.6864465383
  C        -0.2988230636        5.6092280705        4.1073890039
  C         3.2091819216        4.1266780563       10.6466308810
  C         1.7990186191        6.4836304733       16.4321188730
  C        -0.1078948021        4.9034615436       13.1430966314
  C         3.0516290588        3.8216546159        1.6168497316
  C         2.4702159065        6.7709879224        8.0000627854
  O         1.5076356700        2.3303235857        5.3293136156
  O         4.3854834868        3.6073509129       10.5432064253
  O         2.8445670437        6.0288724987       15.8658975365
  O         0.1831149588        6.8672675425        3.9457957197
  O         4.0302374808        7.0874757663        9.5454367883
  O         2.5724178013        9.9435399974       15.6032719804
  O         3.4385056938        6.2375339021        4.5163394366
  O         2.4230369874        4.0289199124        9.6378455731
  O         0.6020267565        6.1741223003       16.1042177535
  O         2.8549522476        2.6098968001       13.4729012621
  O         0.9223377433        5.0609265115        1.3203733660
  O        -0.9375434312        8.0635257137        6.7092264009
  O         0.1411421406        8.2532587123       14.2773623130
  O         3.5224556803        2.6841942329        1.5213735291
  O         2.1875913121        5.6681858071        7.3556127599
  O         0.9962905920        5.0992691348       13.6904997342
  O         3.6718952526        4.9165757783        1.7282915981
  O         3.1003800083        7.7296673196        7.4242341721
 Ca         4.6961990204        2.7950498175       -0.3996627581
 Ca         7.4941406488        2.7831088765        6.1825764118
 Ca         5.9743433975        5.2056695781       11.6258007604
 Ca         3.8479806983        2.4553570015        8.6929711371
 Ca         7.4297704162        2.5034550967       13.8500428268
 Ca         5.9346672953        5.2824651659        2.7258672831
  C         4.8655826327        2.6290530119        4.2430578698
  C         8.0465292750        3.1792584570        9.9780863984
  C         6.6066017964        5.3246499013       15.7235825740
  C         3.9706133183        2.3516148550       12.8492968514
  C         7.4654061072        2.6698504493        1.5557213050
  C         5.9645802456        4.9249182301        7.0952848177
  O         5.9938206807        1.9955164119        4.4072657693
  O         9.2570793441        2.6137761886       10.0028860447
  O         7.7322094980        4.6764828196       15.5928036444
  O         4.7852514034        3.9389855128        4.3041076079
  O         7.9713910420        4.4775510586       10.1080257274
  O         6.6633677066        6.6219511671       15.8789578446
  O         7.6262863032        4.4030127824        4.3358257250
  O         7.0066213253        2.4638635231        9.8044863870
  O         5.4769668211        4.6812676318       15.6824471835
  O         7.5716168500        0.5485442467       12.4569343117
  O         6.2410464315        3.2180803125        1.3893771618
  O         5.1309408975        5.8291078598        6.8641286963
  O         4.4161183671        6.6894121602       13.1219034886
  O         7.5431929397        1.4631653399        1.9109246057
  O         5.5363297439        3.6596333331        7.2303012172
  O         4.9784753109        3.2016463202       12.8649610957
  O         8.5042258832        3.4497189763        1.4096523319
  O         7.2856633232        5.0856682642        7.0934884305
     120
 i =      244, E =     -2172.6312220546
 Ca         0.0863029268       -0.3596985284       -0.2245331456
 Ca         2.4338973545        0.2541040531        5.1035964495
 Ca         1.0043938024        2.5983617316       11.7835693213
 Ca        -0.2614557908        0.4220883129        8.6509253031
 Ca         2.8188385178       -0.2371161198       13.7060828664
 Ca         0.4954520040        2.5567813644        3.2551172840
  C        -0.5142532497       -0.1715958745        4.1909499228
  C         2.5129916864        0.2570898215        9.8092610977
  C         1.4903110559        1.8890520153       15.8124601107
  C        -0.1878335561       -0.2719398345       13.5070536426
  C         1.9754559769       -0.1299427231        1.6776579605
  C         1.0828637752        2.0591942960        6.6295948529
  O         0.5707379980       -0.7805552893        4.1347198108
  O         3.7738732835        0.2384546251        9.4311106995
  O         2.0477343432        0.7239779084       15.6461191450
  O        -0.8092250134        1.0377876695        4.2237234230
  O         1.9216898166        1.3670707040       10.1424525660
  O         2.1197644049        2.9978410511       16.0161395819
  O         3.7985372486        1.9721467434        3.9321255680
  O         1.8174057834       -0.8213234747        9.7725024389
  O         0.1826072600        1.8822344516       15.8301880274
  O         2.8759142796       -2.4512599321       12.7558845011
  O         1.0754150971        0.7815604364        1.8242890303
  O        -0.2918261717        2.5307923814        6.8957624957
  O        -0.6513539016        3.7302024125       12.9858066420
  O         1.5999283763       -1.3949636320        1.5046274140
  O         1.1682341609        0.6867932520        6.9362799815
  O         0.6571690920        0.2055959562       12.7511750500
  O         3.2164838570        0.1199128082        1.5283629133
  O         1.9353977498        2.7942594367        7.4817494907
 Ca         3.7047463445       -1.5487494202        0.0911210255
 Ca         6.6370524098       -1.2797369469        5.7545650308
 Ca         5.8766913892        0.9655832029       11.1287996028
 Ca         3.2746672396       -2.1644876625        8.7119585924
 Ca         7.5196323963       -0.6597702131       14.3042416105
 Ca         5.2643081247        0.9605072485        2.3280502268
  C         3.2903774200       -3.3364127698        3.7615960847
  C         6.5003057867       -1.5832768899        9.1268524830
  C         5.0421708627        0.5894621196       15.1354171162
  C         4.1610128412       -2.5310925592       12.5268462366
  C         7.0486116813       -1.1954659150        0.5046761413
  C         4.7935931491        0.6349832154        6.7386053229
  O         5.6218457845       -3.8830477805        4.1538608869
  O         9.7423832328       -2.6027412150       10.1577169524
  O         7.9367646056        0.1458377322       16.3296352500
  O         4.2418480638       -0.6402309891        3.8096670017
  O         6.6435527697       -0.4586514541        9.6881051531
  O         5.3055425997        1.7900825854       14.7512529826
  O         8.2650063776       -0.9263111871        4.2239919668
  O         5.6167064805       -2.4494808536        9.4604638379
  O         4.6364247225        0.4117198399       16.3487617913
  O         7.7023254585       -3.9992520234       11.7438068641
  O         5.9689616036       -0.8990319306        1.1862573966
  O         3.9938711054        1.5757723918        6.5506910032
  O         3.9782123086        1.2298388012       12.2122994115
  O         6.6248325290       -4.8704299545        1.6017552843
  O         4.8149425477       -1.8378825704        6.9368888847
  O         4.8422555855       -1.6918109973       11.9115614245
  O         8.2129326007       -1.2132788280        1.0632200685
  O         6.0305085392        0.6549344610        6.9128908535
 Ca        -0.2009053161        3.9358818665       -0.4606699860
 Ca         3.4032408848        4.1964694225        6.0813363449
 Ca         2.9497462849        7.0300905106       11.4228490640
 Ca         0.4934782769        4.1057865147        8.4350929036
 Ca         3.4390162525        4.7561329652       14.0917740295
 Ca         2.1660010672        6.3036272532        2.6903665487
  C        -0.3037710659        5.6126652072        4.1100514668
  C         3.2078751160        4.1269860348       10.6439871180
  C         1.8014994507        6.4825172228       16.4310553813
  C        -0.1086025608        4.9060394263       13.1425142592
  C         3.0497490998        3.8161371416        1.6112025913
  C         2.4699831306        6.7734270884        8.0005716901
  O         1.4987138759        2.3292507861        5.3246155114
  O         4.3840721121        3.6065304944       10.5465760309
  O         2.8467255980        6.0291734989       15.8619363573
  O         0.1806837660        6.8693217357        3.9447386290
  O         4.0295761045        7.0858640405        9.5444680154
  O         2.5718539273        9.9471084073       15.6077320320
  O         3.4409560347        6.2348595973        4.5140828101
  O         2.4199926444        4.0309658888        9.6373374354
  O         0.6046391260        6.1733903557       16.1032071094
  O         2.8529977342        2.6123824452       13.4667846013
  O         0.9259093186        5.0564726764        1.3184954290
  O        -0.9382200501        8.0630033941        6.7133773538
  O         0.1364736322        8.2459996352       14.2909841421
  O         3.5182508767        2.6781233798        1.5124755075
  O         2.1860449771        5.6682878970        7.3569690855
  O         0.9968953991        5.0974603067       13.6882669992
  O         3.6735997475        4.9082655851        1.7277501085
  O         3.1031157382        7.7288856802        7.4220660180
 Ca         4.7059241146        2.7929438553       -0.4007807387
 Ca         7.4912600160        2.7830510236        6.1844479236
 Ca         5.9760888982        5.2049823373       11.6227928673
 Ca         3.8450192603        2.4614632884        8.6877992029
 Ca         7.4246038222        2.5045483542       13.8533131664
 Ca         5.9321800101        5.2854803986        2.7265682674
  C         4.8665702911        2.6291019684        4.2432243735
  C         8.0500546987        3.1805825081        9.9805713949
  C         6.6118097150        5.3241394264       15.7145849546
  C         3.9708163934        2.3547156631       12.8482186690
  C         7.4664035932        2.6723546570        1.5595985079
  C         5.9635997228        4.9215070609        7.0955205465
  O         5.9926046128        1.9930867194        4.4060565369
  O         9.2617291461        2.6166509318       10.0027803314
  O         7.7387609928        4.6728787055       15.5936113940
  O         4.7859765062        3.9390511613        4.3077698565
  O         7.9701989148        4.4826492062       10.1157657080
  O         6.6698723437        6.6216284924       15.8686939323
  O         7.6245711581        4.4045722740        4.3340182341
  O         7.0109919685        2.4642538434        9.8081222994
  O         5.4780919403        4.6867198958       15.6683706624
  O         7.5649136585        0.5480689591       12.4611332743
  O         6.2435275429        3.2230333602        1.3911332643
  O         5.1355943872        5.8316624054        6.8649745679
  O         4.4212013254        6.7011811072       13.1246413745
  O         7.5421162400        1.4642363804        1.9113659201
  O         5.5272125358        3.6582132142        7.2292072467
  O         4.9797140345        3.2049917163       12.8681195689
  O         8.5101247021        3.4469497131        1.4099889254
  O         7.2872383117        5.0714581371        7.0966221485
     120
 i =      245, E =     -2172.6356840168
 Ca         0.0880459037       -0.3620977930       -0.2306339579
 Ca         2.4286165898        0.2533505304        5.0965133180
 Ca         1.0011994452        2.5975189149       11.7885145610
 Ca        -0.2597332494        0.4238930786        8.6490435315
 Ca         2.8185672407       -0.2392257996       13.7014736552
 Ca         0.4745648464        2.5570298034        3.2477423828
  C        -0.5141884754       -0.1754191333        4.1942474476
  C         2.5126070761        0.2565877163        9.8095496306
  C         1.4950212822        1.8870495214       15.8147543953
  C        -0.1843742824       -0.2899031089       13.5091869386
  C         1.9724611412       -0.1318041613        1.6815718008
  C         1.0813132671        2.0580436108        6.6266418817
  O         0.5723527671       -0.7836178180        4.1343489957
  O         3.7720235795        0.2400331603        9.4280334846
  O         2.0518573800        0.7215559128       15.6469777681
  O        -0.8175354590        1.0312365641        4.2293864416
  O         1.9206070177        1.3649741797       10.1452639413
  O         2.1290199345        2.9924006573       16.0207744586
  O         3.8012864947        1.9710334031        3.9309272909
  O         1.8179391713       -0.8244063819        9.7732534157
  O         0.1868796400        1.8848805878       15.8301922923
  O         2.8748762571       -2.4525802472       12.7552086373
  O         1.0749255655        0.7823622253        1.8258274981
  O        -0.2933486415        2.5278453141        6.8942908392
  O        -0.6547288436        3.7348726705       12.9834143956
  O         1.5948416058       -1.3975973574        1.5047111357
  O         1.1723851185        0.6868299053        6.9327428696
  O         0.6561449590        0.1974862429       12.7481948885
  O         3.2147465240        0.1152109321        1.5388129168
  O         1.9343552508        2.7972075473        7.4743545289
 Ca         3.7063759147       -1.5479258502        0.0900574916
 Ca         6.6357486723       -1.2783979835        5.7549629223
 Ca         5.8755174033        0.9747673772       11.1254140699
 Ca         3.2725606624       -2.1646065715        8.7069012943
 Ca         7.5182809970       -0.6543076281       14.3082172628
 Ca         5.2614067491        0.9590425528        2.3254559269
  C         3.2855876627       -3.3321672415        3.7603978763
  C         6.4987622194       -1.5793883240        9.1257846796
  C         5.0385166886        0.5892559281       15.1437719347
  C         4.1598317467       -2.5299689755       12.5286761045
  C         7.0483764119       -1.1977498336        0.5043845968
  C         4.7916903522        0.6341090806        6.7400962787
  O         5.6180487253       -3.8812737797        4.1577457618
  O         9.7432464869       -2.5980706788       10.1634699154
  O         7.9365519657        0.1476255611       16.3332520300
  O         4.2476647815       -0.6370177323        3.8085265535
  O         6.6453597315       -0.4563066723        9.6919510520
  O         5.3001490460        1.7859809490       14.7478396581
  O         8.2609369426       -0.9340074930        4.2228597841
  O         5.6165503119       -2.4482623022        9.4596282605
  O         4.6379237299        0.4217606176       16.3596496721
  O         7.7077892671       -3.9919950609       11.7422945385
  O         5.9681578768       -0.9031413457        1.1856647110
  O         3.9934966848        1.5757378417        6.5494612018
  O         3.9835783053        1.2324977195       12.2144357986
  O         6.6237461050       -4.8728153918        1.6025276328
  O         4.8137726167       -1.8401144180        6.9329586507
  O         4.8403626383       -1.6912789544       11.9127174935
  O         8.2126441378       -1.2169768678        1.0629247766
  O         6.0285389739        0.6527113600        6.9128570401
 Ca        -0.1986827723        3.9352343232       -0.4603628647
 Ca         3.4024163028        4.2009863182        6.0801756065
 Ca         2.9512155390        7.0368464924       11.4223834871
 Ca         0.4972816195        4.1079934112        8.4306437167
 Ca         3.4379668118        4.7577501735       14.0925326244
 Ca         2.1655409105        6.2974755070        2.6941055129
  C        -0.3090030286        5.6149798749        4.1125458451
  C         3.2076360283        4.1279239200       10.6418249529
  C         1.8036373406        6.4812497178       16.4302057946
  C        -0.1087511171        4.9086506973       13.1421604887
  C         3.0477761236        3.8096458378        1.6063490722
  C         2.4696592691        6.7757274023        8.0007267274
  O         1.4902779690        2.3274884196        5.3193646885
  O         4.3830870314        3.6062848397       10.5490923901
  O         2.8481080879        6.0300735831       15.8573051874
  O         0.1799575060        6.8699173435        3.9434154257
  O         4.0295444803        7.0846182998        9.5431302431
  O         2.5718636043        9.9512151333       15.6116593976
  O         3.4426562520        6.2311461559        4.5118816403
  O         2.4172883144        4.0326375004        9.6376305016
  O         0.6069890405        6.1727468944       16.1030509723
  O         2.8508504320        2.6141839373       13.4616155050
  O         0.9293928603        5.0516526476        1.3168995393
  O        -0.9396683419        8.0625636835        6.7157316127
  O         0.1313648920        8.2372588136       14.3064165790
  O         3.5140205458        2.6710519884        1.5031455536
  O         2.1854297115        5.6685534019        7.3580882321
  O         0.9972097883        5.0955249836       13.6863874651
  O         3.6741244744        4.9005591322        1.7276675400
  O         3.1050536176        7.7287638774        7.4201767653
 Ca         4.7157008748        2.7931212613       -0.4024342085
 Ca         7.4882549965        2.7827243874        6.1859573734
 Ca         5.9782236504        5.2044218450       11.6197447875
 Ca         3.8415230905        2.4661716624        8.6828664276
 Ca         7.4201060973        2.5056946942       13.8563004782
 Ca         5.9293516311        5.2879903585        2.7280095104
  C         4.8674213318        2.6289056453        4.2431219088
  C         8.0536514693        3.1829324720        9.9834310725
  C         6.6177790638        5.3232838728       15.7055649070
  C         3.9711214746        2.3577370217       12.8473436433
  C         7.4675489002        2.6751646164        1.5630426747
  C         5.9629098019        4.9178786658        7.0959597315
  O         5.9924842825        1.9911126390        4.4050171049
  O         9.2665339893        2.6196975091       10.0033856151
  O         7.7449063612        4.6686779630       15.5939637932
  O         4.7875786319        3.9392821262        4.3108851652
  O         7.9695192512        4.4865556388       10.1218339526
  O         6.6771703668        6.6215381429       15.8590246942
  O         7.6228165232        4.4056775508        4.3320882103
  O         7.0156823464        2.4654997752        9.8124062016
  O         5.4795325682        4.6925043193       15.6555470026
  O         7.5581415660        0.5487682308       12.4646775799
  O         6.2459217507        3.2279319006        1.3924221154
  O         5.1411213576        5.8344615837        6.8656525694
  O         4.4274106951        6.7140607132       13.1274435922
  O         7.5410874878        1.4658877301        1.9120979922
  O         5.5184648211        3.6570294047        7.2280725974
  O         4.9802296114        3.2082852021       12.8716190211
  O         8.5171979550        3.4445227379        1.4120713494
  O         7.2903906456        5.0589711288        7.0976537568
     120
 i =      246, E =     -2172.6402781324
 Ca         0.0896660914       -0.3644305979       -0.2366336406
 Ca         2.4243509852        0.2529811296        5.0897504906
 Ca         0.9981819147        2.5964454873       11.7932548987
 Ca        -0.2577868195        0.4256860093        8.6471151970
 Ca         2.8179749073       -0.2414624676       13.6966209981
 Ca         0.4536992437        2.5574530480        3.2403593303
  C        -0.5141090080       -0.1791052107        4.1976633979
  C         2.5122451195        0.2560483179        9.8099268769
  C         1.4998465707        1.8851420762       15.8169825795
  C        -0.1812042812       -0.3085358960       13.5109618774
  C         1.9696192617       -0.1338534142        1.6852559635
  C         1.0797003763        2.0568546258        6.6236589054
  O         0.5739715232       -0.7870145095        4.1337173797
  O         3.7696568076        0.2420681948        9.4252913950
  O         2.0564342881        0.7189554001       15.6482841905
  O        -0.8261749502        1.0247213931        4.2348866460
  O         1.9194031976        1.3632183159       10.1479892855
  O         2.1383195516        2.9874794224       16.0254374352
  O         3.8040017685        1.9694413540        3.9302512139
  O         1.8183312788       -0.8271670766        9.7738636318
  O         0.1913181635        1.8874207159       15.8303276936
  O         2.8737582240       -2.4536738719       12.7545927182
  O         1.0742300753        0.7829080823        1.8271400268
  O        -0.2951258780        2.5248191757        6.8929389471
  O        -0.6581880374        3.7392778162       12.9813086656
  O         1.5898439331       -1.4000542155        1.5044085159
  O         1.1759501035        0.6870457506        6.9295119754
  O         0.6555034538        0.1891395773       12.7452903693
  O         3.2133058299        0.1102714255        1.5488656747
  O         1.9337622926        2.8002359831        7.4668241709
 Ca         3.7082044977       -1.5469231517        0.0890741699
 Ca         6.6345256672       -1.2769691770        5.7550593247
 Ca         5.8743546633        0.9835915328       11.1220189694
 Ca         3.2705850906       -2.1646283285        8.7018841988
 Ca         7.5162623226       -0.6488640646       14.3120870611
 Ca         5.2587127891        0.9575037562        2.3231362661
  C         3.2807415763       -3.3280961500        3.7595064906
  C         6.4969548413       -1.5756465546        9.1247464314
  C         5.0352071528        0.5885556789       15.1523669970
  C         4.1588180775       -2.5289489107       12.5305319724
  C         7.0482190190       -1.2002780462        0.5043046490
  C         4.7894316287        0.6331697816        6.7411721695
  O         5.6142274392       -3.8794880033        4.1613350269
  O         9.7442524804       -2.5940149202       10.1691407778
  O         7.9365034422        0.1500466416       16.3366893231
  O         4.2531703114       -0.6338269581        3.8079426227
  O         6.6471568584       -0.4541414128        9.6953347728
  O         5.2948862599        1.7815251338       14.7446383939
  O         8.2567497825       -0.9412769258        4.2220657860
  O         5.6164586495       -2.4471126058        9.4589715422
  O         4.6401543777        0.4308792650       16.3708498443
  O         7.7139665727       -3.9850814125       11.7411429785
  O         5.9674287067       -0.9072527099        1.1851664703
  O         3.9928327338        1.5753465777        6.5480553711
  O         3.9887222189        1.2349169138       12.2168010661
  O         6.6230682143       -4.8754765795        1.6037744454
  O         4.8130605229       -1.8421304437        6.9293960840
  O         4.8383473347       -1.6905069837       11.9141142479
  O         8.2122681122       -1.2208451968        1.0629337511
  O         6.0265015625        0.6502396113        6.9131012837
 Ca        -0.1964298196        3.9348878408       -0.4599382274
 Ca         3.4013886574        4.2053742128        6.0784618819
 Ca         2.9526111008        7.0433597833       11.4220603322
 Ca         0.5007329625        4.1102099771        8.4260564271
 Ca         3.4369712041        4.7590725001       14.0930389776
 Ca         2.1648695769        6.2915886899        2.6976864909
  C        -0.3142702636        5.6164355700        4.1150725268
  C         3.2075149138        4.1295294001       10.6402128090
  C         1.8055508696        6.4798739041       16.4294886842
  C        -0.1089346931        4.9111775450       13.1418060231
  C         3.0460795434        3.8031106457        1.6019605222
  C         2.4693035756        6.7774840682        8.0008138483
  O         1.4818085264        2.3257904260        5.3131686920
  O         4.3823193963        3.6062364565       10.5511870751
  O         2.8491130227        6.0311777641       15.8522716968
  O         0.1798980013        6.8705802337        3.9419401377
  O         4.0295938236        7.0832891293        9.5416324422
  O         2.5719101181        9.9557353805       15.6153082110
  O         3.4444537867        6.2278991885        4.5096364562
  O         2.4145717767        4.0343736784        9.6379367302
  O         0.6091084235        6.1720111685       16.1031560539
  O         2.8485961029        2.6157765276       13.4570855933
  O         0.9326051003        5.0466652609        1.3155442208
  O        -0.9408991583        8.0621743825        6.7175402292
  O         0.1249571587        8.2289799826       14.3217746733
  O         3.5098714428        2.6637692526        1.4934610100
  O         2.1852499524        5.6686285716        7.3590566365
  O         0.9978188645        5.0934208098       13.6846782698
  O         3.6743573962        4.8930640754        1.7272251616
  O         3.1062516573        7.7288648289        7.4185888268
 Ca         4.7254563669        2.7944535829       -0.4041341115
 Ca         7.4853180055        2.7821351894        6.1868311910
 Ca         5.9806273127        5.2038958086       11.6167229602
 Ca         3.8380508038        2.4703570089        8.6780847343
 Ca         7.4160106653        2.5069570864       13.8590707004
 Ca         5.9265607656        5.2902476046        2.7300744740
  C         4.8680037151        2.6285184509        4.2430027482
  C         8.0571425371        3.1854063173        9.9863357435
  C         6.6233472365        5.3222436214       15.6968054583
  C         3.9715013522        2.3606232484       12.8465521830
  C         7.4688220759        2.6781763386        1.5661149623
  C         5.9625929136        4.9144392571        7.0963026462
  O         5.9926927242        1.9897181163        4.4042947041
  O         9.2712331265        2.6225970765       10.0040407958
  O         7.7506111763        4.6641455430       15.5941175877
  O         4.7895196230        3.9392336312        4.3135949436
  O         7.9692040001        4.4897255723       10.1268916505
  O         6.6843295178        6.6220286943       15.8492774057
  O         7.6210170592        4.4065926445        4.3299611295
  O         7.0202848071        2.4670345102        9.8170698568
  O         5.4809252416        4.6984297583       15.6430590524
  O         7.5511182532        0.5500938359       12.4680891232
  O         6.2484469102        3.2327333293        1.3933921710
  O         5.1473383993        5.8374056937        6.8664099440
  O         4.4340409780        6.7278141982       13.1301596090
  O         7.5401680320        1.4678234849        1.9128020463
  O         5.5099555704        3.6560926182        7.2266302018
  O         4.9806045248        3.2118005598       12.8752228463
  O         8.5245133724        3.4422353829        1.4151939871
  O         7.2949564374        5.0448683072        7.0980067947
     120
 i =      247, E =     -2172.6452117452
 Ca         0.0907118576       -0.3668976766       -0.2427748969
 Ca         2.4208078494        0.2517835231        5.0843732928
 Ca         0.9961810371        2.5941046679       11.7984798758
 Ca        -0.2548254274        0.4270202296        8.6443202370
 Ca         2.8172791153       -0.2440451894       13.6907236611
 Ca         0.4350786202        2.5576292357        3.2326429460
  C        -0.5137930825       -0.1821786230        4.2018663473
  C         2.5117023579        0.2551337861        9.8106210149
  C         1.5043766278        1.8838762745       15.8188878291
  C        -0.1785242671       -0.3296076035       13.5116277743
  C         1.9671966619       -0.1358533509        1.6883890299
  C         1.0774298080        2.0559001687        6.6201959935
  O         0.5752436572       -0.7915200982        4.1333038008
  O         3.7665955199        0.2431041066        9.4244402037
  O         2.0618779913        0.7169326149       15.6502104424
  O        -0.8341730386        1.0185268237        4.2408741028
  O         1.9189399530        1.3616932678       10.1495896899
  O         2.1471314882        2.9836673291       16.0296493159
  O         3.8063218781        1.9669103269        3.9312390786
  O         1.8175715596       -0.8301100159        9.7743634374
  O         0.1954612029        1.8898269723       15.8305841907
  O         2.8723748224       -2.4543604182       12.7538615222
  O         1.0734137768        0.7832277148        1.8277552118
  O        -0.2974145427        2.5213971591        6.8924042464
  O        -0.6616648178        3.7434721856       12.9790230107
  O         1.5856426151       -1.4022154843        1.5037131319
  O         1.1782541369        0.6878790956        6.9250434224
  O         0.6553750203        0.1800664024       12.7421061825
  O         3.2127022820        0.1057750985        1.5583336597
  O         1.9338341773        2.8032800156        7.4585042705
 Ca         3.7108169103       -1.5455064614        0.0878901639
 Ca         6.6335860857       -1.2746366472        5.7551685433
 Ca         5.8728937458        0.9921911843       11.1185461349
 Ca         3.2683117965       -2.1652739294        8.6975609917
 Ca         7.5138869115       -0.6436471648       14.3155534782
 Ca         5.2563466435        0.9563391711        2.3208408074
  C         3.2755858275       -3.3241641604        3.7581514428
  C         6.4941961424       -1.5719263432        9.1233974220
  C         5.0324728596        0.5877480236       15.1610220604
  C         4.1577489933       -2.5279329644       12.5324354333
  C         7.0478637020       -1.2031707288        0.5042352846
  C         4.7875287568        0.6319701101        6.7426955684
  O         5.6100484156       -3.8770228767        4.1653644213
  O         9.7454770408       -2.5911774630       10.1744587025
  O         7.9360666840        0.1524788630       16.3400164890
  O         4.2580877774       -0.6308722245        3.8076488464
  O         6.6489483234       -0.4521650308        9.6981469510
  O         5.2888710106        1.7774401463       14.7415860125
  O         8.2522163824       -0.9473683855        4.2215587346
  O         5.6162609482       -2.4463795193        9.4585889771
  O         4.6433744551        0.4397996157       16.3815020973
  O         7.7212652814       -3.9785762947       11.7403946340
  O         5.9663722143       -0.9114727057        1.1847425838
  O         3.9925165739        1.5745803658        6.5471780719
  O         3.9933738445        1.2376298192       12.2189029851
  O         6.6235909058       -4.8780423477        1.6051719443
  O         4.8129197496       -1.8443678745        6.9261483082
  O         4.8362596151       -1.6893772308       11.9161924690
  O         8.2113502019       -1.2250445826        1.0637144793
  O         6.0253069417        0.6475821479        6.9136948691
 Ca        -0.1945987302        3.9351094228       -0.4597321418
 Ca         3.3998104471        4.2099060993        6.0761552252
 Ca         2.9537501171        7.0489135319       11.4212180349
 Ca         0.5042051815        4.1118030976        8.4215760092
 Ca         3.4369000314        4.7596602942       14.0943169483
 Ca         2.1636234095        6.2858419872        2.7017124962
  C        -0.3201718787        5.6174493996        4.1181694334
  C         3.2073689973        4.1310691115       10.6392415473
  C         1.8073005333        6.4778840288       16.4290338951
  C        -0.1089877496        4.9137575910       13.1411067660
  C         3.0450545179        3.7966689872        1.5980212411
  C         2.4688455154        6.7783128796        8.0008632507
  O         1.4721887453        2.3245374245        5.3056927444
  O         4.3819748321        3.6058854411       10.5539474811
  O         2.8497569994        6.0323046566       15.8462021214
  O         0.1787784151        6.8719965204        3.9409494213
  O         4.0293581096        7.0810207175        9.5395491913
  O         2.5708767374        9.9605311260       15.6190392593
  O         3.4460000783        6.2265344752        4.5072396394
  O         2.4119287590        4.0364521458        9.6380184779
  O         0.6109368597        6.1712215360       16.1034654139
  O         2.8468552450        2.6173609629       13.4532787132
  O         0.9361605551        5.0409744956        1.3143824630
  O        -0.9409985802        8.0619179160        6.7203241037
  O         0.1172642754        8.2224261115       14.3356042528
  O         3.5057063238        2.6566113161        1.4837270065
  O         2.1854271611        5.6679249750        7.3597708004
  O         0.9990259470        5.0914352624       13.6826331382
  O         3.6747474860        4.8858572902        1.7263636933
  O         3.1068957243        7.7287670701        7.4171287622
 Ca         4.7347945418        2.7954009712       -0.4058964189
 Ca         7.4833014169        2.7804062441        6.1864645955
 Ca         5.9826844602        5.2039279154       11.6136802224
 Ca         3.8356609006        2.4754995485        8.6729158952
 Ca         7.4118025546        2.5077047372       13.8616227131
 Ca         5.9240595508        5.2921172800        2.7326619664
  C         4.8678508603        2.6278920574        4.2430618530
  C         8.0600105637        3.1873902885        9.9886829190
  C         6.6290597040        5.3219872000       15.6877080389
  C         3.9721803476        2.3636202942       12.8457296798
  C         7.4703756079        2.6817795718        1.5686200856
  C         5.9630858763        4.9118118341        7.0960288626
  O         5.9921804955        1.9884971953        4.4038444093
  O         9.2755494890        2.6249087102       10.0021099273
  O         7.7561568332        4.6592313675       15.5948120826
  O         4.7920139687        3.9386637805        4.3157996131
  O         7.9688180376        4.4925778861       10.1309310834
  O         6.6910548904        6.6224845747       15.8386526128
  O         7.6199481040        4.4071956805        4.3278415584
  O         7.0241289434        2.4681429908        9.8223498971
  O         5.4822190015        4.7047774278       15.6296725419
  O         7.5434556775        0.5520215211       12.4713022005
  O         6.2512607113        3.2375916108        1.3945021723
  O         5.1541327105        5.8408018891        6.8671755054
  O         4.4404074485        6.7432491842       13.1333382453
  O         7.5396931269        1.4700643021        1.9122660254
  O         5.5021370686        3.6557608102        7.2245456866
  O         4.9815827946        3.2151593282       12.8790606528
  O         8.5319752048        3.4396610093        1.4185480459
  O         7.2973508642        5.0314439088        7.1001222961
     120
 i =      248, E =     -2172.6500667338
 Ca         0.0918783624       -0.3693241991       -0.2489447931
 Ca         2.4174137071        0.2515451832        5.0791731588
 Ca         0.9936133829        2.5906905315       11.8040604716
 Ca        -0.2511594795        0.4289114810        8.6413049183
 Ca         2.8159204239       -0.2470776077       13.6838684818
 Ca         0.4170680859        2.5574675437        3.2256265489
  C        -0.5148217835       -0.1859062006        4.2060762255
  C         2.5108426351        0.2545927299        9.8109860997
  C         1.5089669919        1.8822645528       15.8209251684
  C        -0.1767386867       -0.3502751650       13.5125549417
  C         1.9643714781       -0.1380792062        1.6916511360
  C         1.0746076963        2.0549454905        6.6164317615
  O         0.5752457389       -0.7958951349        4.1330546008
  O         3.7638853316        0.2447346698        9.4230753576
  O         2.0665245028        0.7140801384       15.6523401918
  O        -0.8425104755        1.0128591563        4.2465950221
  O         1.9181845334        1.3601149947       10.1507943470
  O         2.1557393505        2.9798096215       16.0338601017
  O         3.8086904528        1.9642244308        3.9323052854
  O         1.8166967127       -0.8329086175        9.7746669299
  O         0.1994134653        1.8919907628       15.8309171486
  O         2.8710487054       -2.4551610405       12.7532406823
  O         1.0720688586        0.7833000640        1.8288055642
  O        -0.3004185492        2.5177271382        6.8922715125
  O        -0.6649309475        3.7474653441       12.9775609362
  O         1.5812035224       -1.4041405745        1.5028665911
  O         1.1793300817        0.6886368644        6.9199885416
  O         0.6552136264        0.1700532007       12.7398515058
  O         3.2112424793        0.1012260132        1.5679827206
  O         1.9340561845        2.8066727615        7.4497329084
 Ca         3.7134837057       -1.5432969974        0.0870015936
 Ca         6.6332132738       -1.2716197101        5.7553676000
 Ca         5.8715743647        1.0008286196       11.1146699682
 Ca         3.2661738386       -2.1659982734        8.6931513078
 Ca         7.5123607219       -0.6375800990       14.3190873088
 Ca         5.2536513098        0.9559435364        2.3182133238
  C         3.2706132220       -3.3206877530        3.7557161396
  C         6.4912632701       -1.5688806292        9.1222059308
  C         5.0289920309        0.5869311026       15.1691543977
  C         4.1569296288       -2.5269334106       12.5341566194
  C         7.0476959179       -1.2056922035        0.5044367456
  C         4.7853930813        0.6305304801        6.7440458782
  O         5.6049982140       -3.8749572180        4.1689716662
  O         9.7479279217       -2.5873379285       10.1799832905
  O         7.9355745730        0.1553989814       16.3442016033
  O         4.2633655080       -0.6289855079        3.8085690245
  O         6.6504524514       -0.4509830266        9.7006552101
  O         5.2834616960        1.7736729039       14.7383714800
  O         8.2486914323       -0.9531609009        4.2213732888
  O         5.6156531359       -2.4459725497        9.4580005917
  O         4.6461734759        0.4485839190       16.3912418309
  O         7.7273254197       -3.9717319197       11.7409259853
  O         5.9657545547       -0.9150202710        1.1849668363
  O         3.9917848771        1.5738436767        6.5462630717
  O         3.9976513386        1.2397513233       12.2211041060
  O         6.6244773435       -4.8817742974        1.6073397848
  O         4.8125528730       -1.8462105317        6.9225357959
  O         4.8343067479       -1.6880733408       11.9179359316
  O         8.2107259654       -1.2293612727        1.0647548283
  O         6.0235252870        0.6446429521        6.9141323258
 Ca        -0.1927903593        3.9357473348       -0.4594320497
 Ca         3.3982897734        4.2138011173        6.0737742939
 Ca         2.9558718792        7.0543956734       11.4200923736
 Ca         0.5073993779        4.1129371798        8.4169006796
 Ca         3.4374152972        4.7596767434       14.0956932635
 Ca         2.1623481117        6.2802113070        2.7053464201
  C        -0.3259648727        5.6184951534        4.1206557692
  C         3.2079680543        4.1319434283       10.6385001764
  C         1.8088132664        6.4757744973       16.4286850758
  C        -0.1087605879        4.9161863269       13.1403678480
  C         3.0442304327        3.7898781850        1.5947980575
  C         2.4685096228        6.7793580941        8.0006511724
  O         1.4625975372        2.3223330780        5.2987341796
  O         4.3820214254        3.6055438816       10.5561630888
  O         2.8498506235        6.0338933419       15.8394348237
  O         0.1783494375        6.8721614795        3.9401762677
  O         4.0297558738        7.0793098584        9.5369711527
  O         2.5705294690        9.9655408179       15.6224697131
  O         3.4472180966        6.2238830977        4.5052295834
  O         2.4094792949        4.0382380491        9.6390880399
  O         0.6123489366        6.1708626315       16.1045912014
  O         2.8451175538        2.6185000623       13.4503273103
  O         0.9398195566        5.0350273862        1.3130967724
  O        -0.9418397357        8.0613844379        6.7216555762
  O         0.1089418743        8.2157942257       14.3494961898
  O         3.5016907647        2.6493264656        1.4734259975
  O         2.1863006548        5.6675154374        7.3602826986
  O         1.0002517319        5.0894437823       13.6808361082
  O         3.6741201334        4.8788856239        1.7262567026
  O         3.1072360733        7.7291731137        7.4159676911
 Ca         4.7438881268        2.7974257957       -0.4082390886
 Ca         7.4815343941        2.7782345098        6.1859780562
 Ca         5.9848383898        5.2041098278       11.6103232320
 Ca         3.8327980717        2.4799276043        8.6677940097
 Ca         7.4076863685        2.5081576961       13.8639677898
 Ca         5.9209398480        5.2935892591        2.7352711703
  C         4.8680383071        2.6270555209        4.2430541135
  C         8.0632191591        3.1898616395        9.9910559843
  C         6.6354781426        5.3219798391       15.6788684829
  C         3.9726643476        2.3662968883       12.8453018845
  C         7.4717913085        2.6856076618        1.5707517315
  C         5.9638335007        4.9092965335        7.0957166634
  O         5.9922867485        1.9875090692        4.4031478003
  O         9.2808069370        2.6277000946       10.0000726790
  O         7.7611012238        4.6545397376       15.5954661768
  O         4.7951717926        3.9378804880        4.3178802534
  O         7.9686764166        4.4953079627       10.1340177675
  O         6.6981425631        6.6222439847       15.8277792842
  O         7.6194213563        4.4076585718        4.3260296222
  O         7.0282298739        2.4692739664        9.8277415832
  O         5.4845206387        4.7110919169       15.6160413258
  O         7.5358641718        0.5543784918       12.4735029314
  O         6.2542179092        3.2423392024        1.3952878772
  O         5.1614988570        5.8442668799        6.8679371801
  O         4.4471965738        6.7598903180       13.1372247814
  O         7.5394775637        1.4729104377        1.9118936161
  O         5.4939154666        3.6553614288        7.2232716077
  O         4.9818289491        3.2184910522       12.8828601446
  O         8.5385433483        3.4374942535        1.4220726906
  O         7.2990016401        5.0199816352        7.1027311247
     120
 i =      249, E =     -2172.6549445228
 Ca         0.0926189228       -0.3717218727       -0.2553250951
 Ca         2.4152274467        0.2510940623        5.0749390836
 Ca         0.9916456250        2.5862175637       11.8099067109
 Ca        -0.2469516207        0.4303609853        8.6378357128
 Ca         2.8144492003       -0.2500388571       13.6763537761
 Ca         0.4003666821        2.5572056481        3.2184438063
  C        -0.5157812653       -0.1894992929        4.2104865419
  C         2.5099716371        0.2536208993        9.8114479297
  C         1.5136234065        1.8808203873       15.8227513505
  C        -0.1752810341       -0.3736052449       13.5133907906
  C         1.9618080367       -0.1402876168        1.6945921085
  C         1.0713612512        2.0542316898        6.6122447162
  O         0.5747388348       -0.8001310547        4.1330647167
  O         3.7612895402        0.2457279878        9.4226043346
  O         2.0712215604        0.7118126755       15.6549187323
  O        -0.8504829937        1.0073818939        4.2526222729
  O         1.9180432155        1.3586841293       10.1511402591
  O         2.1639017920        2.9762692555       16.0374999779
  O         3.8106309942        1.9614324681        3.9335747445
  O         1.8152926075       -0.8354425495        9.7747447555
  O         0.2034030678        1.8936449041       15.8312911593
  O         2.8696516780       -2.4559254672       12.7527359421
  O         1.0706085838        0.7830496222        1.8296067107
  O        -0.3034519005        2.5140054713        6.8925705873
  O        -0.6681409846        3.7512402409       12.9763137247
  O         1.5776257905       -1.4058400087        1.5018088216
  O         1.1797286194        0.6896430506        6.9145403168
  O         0.6550010241        0.1596670247       12.7382019895
  O         3.2097464947        0.0968251931        1.5775099754
  O         1.9344002025        2.8106979412        7.4405473716
 Ca         3.7165833290       -1.5405277600        0.0861393668
 Ca         6.6330240651       -1.2683252333        5.7554367503
 Ca         5.8700783286        1.0090932884       11.1107734084
 Ca         3.2639196159       -2.1670829039        8.6892391969
 Ca         7.5104986367       -0.6316479489       14.3222158278
 Ca         5.2513184926        0.9555597010        2.3158281602
  C         3.2657809146       -3.3173032874        3.7534962263
  C         6.4879799476       -1.5664302964        9.1211663389
  C         5.0260847646        0.5863367953       15.1767817837
  C         4.1560177556       -2.5258453938       12.5357077492
  C         7.0474749522       -1.2084664166        0.5048967108
  C         4.7835348407        0.6288901181        6.7456953861
  O         5.5995395900       -3.8727059794        4.1725632574
  O         9.7505631605       -2.5840760735       10.1855411460
  O         7.9345641861        0.1583934380       16.3483663405
  O         4.2681364734       -0.6271238968        3.8096438343
  O         6.6516914821       -0.4503501232        9.7028511176
  O         5.2778649450        1.7702332365       14.7356909653
  O         8.2454686685       -0.9585784226        4.2216019921
  O         5.6144247406       -2.4456290234        9.4575777055
  O         4.6496461597        0.4569792615       16.4003190374
  O         7.7326990788       -3.9644039087       11.7420610875
  O         5.9651236844       -0.9183404140        1.1854131819
  O         3.9913102771        1.5727969570        6.5454673327
  O         4.0017258045        1.2417012633       12.2231276483
  O         6.6258956760       -4.8859909775        1.6097863859
  O         4.8122175889       -1.8481460741        6.9191326974
  O         4.8324129784       -1.6866648274       11.9197022445
  O         8.2098560292       -1.2338658005        1.0661501512
  O         6.0222564902        0.6414726262        6.9146981361
 Ca        -0.1912089090        3.9366483516       -0.4591795217
 Ca         3.3962795524        4.2177275038        6.0706052580
 Ca         2.9577071558        7.0597235008       11.4188181067
 Ca         0.5104292911        4.1138275405        8.4121868230
 Ca         3.4384167275        4.7589237334       14.0972166111
 Ca         2.1606132143        6.2747712677        2.7087862849
  C        -0.3317408029        5.6194036125        4.1230332163
  C         3.2088478230        4.1335578687       10.6382081036
  C         1.8102172007        6.4729801967       16.4282457100
  C        -0.1084856517        4.9183137701       13.1393256525
  C         3.0438942309        3.7832451699        1.5920121774
  C         2.4680204677        6.7802945236        8.0003474128
  O         1.4524913545        2.3206607628        5.2913971663
  O         4.3823162896        3.6048145075       10.5579409626
  O         2.8498152718        6.0355748877       15.8320867555
  O         0.1775681786        6.8724454459        3.9397835309
  O         4.0303205672        7.0773410171        9.5341975636
  O         2.5694261706        9.9706662542       15.6256007658
  O         3.4484219164        6.2214163815        4.5035477569
  O         2.4071449528        4.0404560026        9.6404530949
  O         0.6135665935        6.1704435863       16.1058061547
  O         2.8433669441        2.6196359884       13.4480306755
  O         0.9431656242        5.0295007336        1.3118218750
  O        -0.9424761409        8.0607100939        6.7230901394
  O         0.1004973115        8.2095934447       14.3636125104
  O         3.4978822160        2.6418703565        1.4630009034
  O         2.1875267804        5.6670261033        7.3607948123
  O         1.0014857747        5.0874541039       13.6788678821
  O         3.6731048343        4.8719632457        1.7266283268
  O         3.1072414249        7.7294918678        7.4150201660
 Ca         4.7527529428        2.8000410158       -0.4105269867
 Ca         7.4800760149        2.7752077901        6.1846485566
 Ca         5.9870745261        5.2044786440       11.6069264114
 Ca         3.8305333601        2.4844560664        8.6625940640
 Ca         7.4036315193        2.5083253902       13.8659622152
 Ca         5.9176308731        5.2947241888        2.7383505108
  C         4.8682520864        2.6259414217        4.2430936617
  C         8.0662503519        3.1920493120        9.9931584930
  C         6.6418828616        5.3219408782       15.6701274417
  C         3.9733142842        2.3688283458       12.8451463837
  C         7.4730418498        2.6888273411        1.5721563825
  C         5.9646006923        4.9070749292        7.0955019619
  O         5.9925055391        1.9869494373        4.4023992434
  O         9.2859484303        2.6306390710        9.9973328298
  O         7.7655322842        4.6496662937       15.5964418262
  O         4.7985955489        3.9366561853        4.3195049565
  O         7.9684498001        4.4975291254       10.1362860922
  O         6.7049341158        6.6211903702       15.8169396746
  O         7.6192745330        4.4075072266        4.3239733491
  O         7.0318799589        2.4702596994        9.8330095829
  O         5.4872125244        4.7176550928       15.6019257746
  O         7.5279995384        0.5571144511       12.4755712397
  O         6.2575975304        3.2473042365        1.3957521643
  O         5.1689689340        5.8476971884        6.8689662557
  O         4.4552941111        6.7764754764       13.1411788396
  O         7.5394548203        1.4761671539        1.9107457240
  O         5.4861306133        3.6551373631        7.2225679193
  O         4.9822318117        3.2216073741       12.8866681832
  O         8.5448733350        3.4354689179        1.4257243665
  O         7.2997644328        5.0109800734        7.1056530237
     120
 i =      250, E =     -2172.6598652825
 Ca         0.0934288655       -0.3740180692       -0.2616921549
 Ca         2.4138182606        0.2516366655        5.0706749837
 Ca         0.9892715887        2.5815082718       11.8154310458
 Ca        -0.2429136612        0.4320254947        8.6346384987
 Ca         2.8125470797       -0.2528428084       13.6688099215
 Ca         0.3831205733        2.5570120242        3.2115933817
  C        -0.5171198121       -0.1936191160        4.2145075436
  C         2.5087311472        0.2529059104        9.8118896959
  C         1.5185041114        1.8789974664       15.8247167007
  C        -0.1745706083       -0.3971851064       13.5144106007
  C         1.9590563017       -0.1425392672        1.6975293575
  C         1.0681188429        2.0535628090        6.6082017543
  O         0.5741206464       -0.8035538137        4.1330291310
  O         3.7592272805        0.2473415846        9.4214403827
  O         2.0752164995        0.7093652246       15.6575759696
  O        -0.8586392514        1.0019083068        4.2583067980
  O         1.9177657033        1.3574149788       10.1515715365
  O         2.1722063911        2.9722778720       16.0408980353
  O         3.8126656380        1.9590341188        3.9336683277
  O         1.8141311564       -0.8375962270        9.7746364453
  O         0.2075510946        1.8949940001       15.8316554779
  O         2.8683785420       -2.4570965801       12.7525001493
  O         1.0688647553        0.7825437569        1.8304336249
  O        -0.3062368131        2.5106449781        6.8926283398
  O        -0.6713345564        3.7548681273       12.9756799631
  O         1.5740450315       -1.4075115102        1.5007585749
  O         1.1798409128        0.6904414177        6.9095644178
  O         0.6544432181        0.1496570249       12.7377425291
  O         3.2077573988        0.0919958616        1.5873332549
  O         1.9343413014        2.8150101594        7.4325614553
 Ca         3.7194446485       -1.5373047474        0.0855603998
 Ca         6.6327463123       -1.2651236860        5.7553898940
 Ca         5.8687804449        1.0170833520       11.1066930787
 Ca         3.2617607290       -2.1678075114        8.6851593276
 Ca         7.5085651326       -0.6252230366       14.3254137451
 Ca         5.2490563190        0.9552792063        2.3134913757
  C         3.2613787196       -3.3140960187        3.7514893304
  C         6.4849487459       -1.5648367786        9.1204749251
  C         5.0228304082        0.5857060423       15.1840026713
  C         4.1550556249       -2.5246955459       12.5369239276
  C         7.0473287190       -1.2109349696        0.5056059160
  C         4.7816048655        0.6271285136        6.7470449392
  O         5.5937863450       -3.8712656791        4.1753486609
  O         9.7537458055       -2.5800657436       10.1909167130
  O         7.9336473446        0.1620332426       16.3530491808
  O         4.2734600959       -0.6252226804        3.8111344250
  O         6.6526160382       -0.4503848627        9.7050379825
  O         5.2726646176        1.7667798808       14.7331507955
  O         8.2429221260       -0.9647827771        4.2221781647
  O         5.6121986085       -2.4450342843        9.4570324364
  O         4.6529482050        0.4650751370       16.4098294240
  O         7.7372289757       -3.9567187486       11.7433992476
  O         5.9649698078       -0.9209447700        1.1862972119
  O         3.9903878445        1.5717509877        6.5441823083
  O         4.0057740853        1.2432257964       12.2251239159
  O         6.6270745135       -4.8908175436        1.6127657845
  O         4.8110599494       -1.8501506339        6.9156602082
  O         4.8306404087       -1.6851373779       11.9213333963
  O         8.2092862054       -1.2381741157        1.0673797384
  O         6.0204160501        0.6381089344        6.9152017986
 Ca        -0.1895747730        3.9373409651       -0.4587461257
 Ca         3.3943567076        4.2212864038        6.0672161078
 Ca         2.9600642110        7.0655698088       11.4177305319
 Ca         0.5130686803        4.1147721685        8.4072839016
 Ca         3.4393199057        4.7578856972       14.0980929131
 Ca         2.1589987578        6.2694322325        2.7117031632
  C        -0.3372437244        5.6203479747        4.1248089908
  C         3.2099173503        4.1356276532       10.6379459689
  C         1.8115666663        6.4698099094       16.4274561839
  C        -0.1080006502        4.9199283312       13.1382309450
  C         3.0435168936        3.7761313580        1.5897035675
  C         2.4675534893        6.7819376424        7.9998920847
  O         1.4431881438        2.3185446357        5.2841006196
  O         4.3825204696        3.6043255006       10.5587611951
  O         2.8498722735        6.0375598981       15.8250312561
  O         0.1775193123        6.8712226454        3.9392689779
  O         4.0318314149        7.0760151685        9.5316213906
  O         2.5686283569        9.9758227191       15.6281798535
  O         3.4497232689        6.2175914862        4.5023569618
  O         2.4047328898        4.0427831550        9.6426371326
  O         0.6146944144        6.1699769435       16.1071678574
  O         2.8408440923        2.6205891294       13.4461164421
  O         0.9457820934        5.0246615351        1.3107022709
  O        -0.9438539758        8.0593943512        6.7231344489
  O         0.0931539070        8.2028364794       14.3793573491
  O         3.4943891918        2.6337026175        1.4529311282
  O         2.1893636988        5.6671400789        7.3614177143
  O         1.0024660674        5.0853289347       13.6768709571
  O         3.6715979901        4.8648227212        1.7281832140
  O         3.1072172875        7.7301366200        7.4141764129
 Ca         4.7617713684        2.8040679074       -0.4130332871
 Ca         7.4784444192        2.7722861569        6.1832969866
 Ca         5.9897887197        5.2045418298       11.6033722510
 Ca         3.8276297957        2.4880591172        8.6579011743
 Ca         7.3999153555        2.5086822274       13.8676662848
 Ca         5.9139406322        5.2958330335        2.7416620080
  C         4.8691510833        2.6247686462        4.2429942454
  C         8.0696506113        3.1944570779        9.9953820108
  C         6.6485206395        5.3221916629       15.6618999544
  C         3.9736287034        2.3709724181       12.8454493748
  C         7.4746440507        2.6914101350        1.5735962284
  C         5.9651381285        4.9047101193        7.0957322051
  O         5.9938123715        1.9868896744        4.4015857890
  O         9.2913067411        2.6342751460        9.9961822783
  O         7.7697401176        4.6451484444       15.5971970864
  O         4.8018677593        3.9355370057        4.3210597568
  O         7.9683273591        4.4994873915       10.1380627609
  O         6.7121236813        6.6201222654       15.8071723869
  O         7.6189944186        4.4071350858        4.3216441735
  O         7.0358355922        2.4715992815        9.8378398490
  O         5.4902675725        4.7240792934       15.5893561798
  O         7.5204682600        0.5597764170       12.4772381038
  O         6.2611887107        3.2523164745        1.3956258471
  O         5.1763330791        5.8509572479        6.8701182215
  O         4.4659875186        6.7936113286       13.1448981153
  O         7.5392757166        1.4793422115        1.9100859929
  O         5.4785689630        3.6549505634        7.2225378252
  O         4.9819594373        3.2246340904       12.8902238756
  O         8.5506611038        3.4336755761        1.4296046002
  O         7.2997055114        5.0023015882        7.1085833920
     120
 i =      251, E =     -2172.6648839063
 Ca         0.0935426380       -0.3764136865       -0.2684698394
 Ca         2.4141422814        0.2518791619        5.0677998852
 Ca         0.9877171409        2.5755969222       11.8209465260
 Ca        -0.2385305990        0.4331177767        8.6311179162
 Ca         2.8103842018       -0.2553533502       13.6608741684
 Ca         0.3672415192        2.5570519914        3.2044236725
  C        -0.5181637038       -0.1970166042        4.2187480479
  C         2.5072538320        0.2515719842        9.8127102432
  C         1.5232632037        1.8775053279       15.8263713913
  C        -0.1746338872       -0.4230676890       13.5149761933
  C         1.9567418867       -0.1446282964        1.6998980777
  C         1.0645582543        2.0530477400        6.6036184211
  O         0.5731604571       -0.8070597353        4.1331558939
  O         3.7568975851        0.2482587192        9.4219124867
  O         2.0794526950        0.7075375106       15.6605268252
  O        -0.8659902906        0.9966212730        4.2643757704
  O         1.9183007301        1.3564958067       10.1513706937
  O         2.1801271987        2.9689403358       16.0435691327
  O         3.8142120722        1.9565146901        3.9340575563
  O         1.8121802374       -0.8395085456        9.7742616707
  O         0.2117337401        1.8956471912       15.8321254831
  O         2.8669134205       -2.4581882533       12.7523022141
  O         1.0670812493        0.7816087355        1.8305935793
  O        -0.3088025008        2.5073938633        6.8930929731
  O        -0.6745463767        3.7579347064       12.9750945370
  O         1.5716600146       -1.4089593256        1.4994963361
  O         1.1793283024        0.6915202691        6.9041161528
  O         0.6539322068        0.1405663420       12.7382622547
  O         3.2062366929        0.0872197207        1.5967217382
  O         1.9345680739        2.8193789228        7.4248550662
 Ca         3.7226968296       -1.5335604504        0.0847044491
 Ca         6.6324093590       -1.2615888723        5.7551886566
 Ca         5.8675934535        1.0243428061       11.1028066802
 Ca         3.2592665216       -2.1688478130        8.6818128541
 Ca         7.5057035672       -0.6188765991       14.3283467083
 Ca         5.2476246435        0.9551893812        2.3112171154
  C         3.2568448890       -3.3106328975        3.7499085068
  C         6.4813121858       -1.5636165447        9.1196489142
  C         5.0204603973        0.5853528570       15.1911162626
  C         4.1538834542       -2.5237077749       12.5378797697
  C         7.0468991695       -1.2136203856        0.5062135489
  C         4.7799478888        0.6251363660        6.7484717224
  O         5.5880308798       -3.8699847267        4.1780104639
  O         9.7570911664       -2.5767452809       10.1956420467
  O         7.9321354389        0.1660840305       16.3577843980
  O         4.2786589632       -0.6230202103        3.8126847237
  O         6.6533814948       -0.4507228365        9.7067881005
  O         5.2669174313        1.7636434051       14.7308946525
  O         8.2401960595       -0.9707615623        4.2230495634
  O         5.6090124511       -2.4438652465        9.4563768796
  O         4.6570962414        0.4727382285       16.4194623525
  O         7.7422972612       -3.9492899366       11.7444873306
  O         5.9646442595       -0.9232119574        1.1872412086
  O         3.9897056866        1.5702179786        6.5430101272
  O         4.0093605901        1.2451161353       12.2264497350
  O         6.6288798712       -4.8955945131        1.6158760651
  O         4.8099150216       -1.8525393212        6.9126530140
  O         4.8289005621       -1.6836632011       11.9230825960
  O         8.2083204544       -1.2420960596        1.0689234127
  O         6.0191584614        0.6346960088        6.9160284152
 Ca        -0.1883504995        3.9379191734       -0.4585240366
 Ca         3.3921462933        4.2250383431        6.0630862027
 Ca         2.9621208137        7.0710329083       11.4164167464
 Ca         0.5153901683        4.1153163430        8.4026599106
 Ca         3.4406660861        4.7561688473       14.0988391468
 Ca         2.1572777108        6.2640994763        2.7142823067
  C        -0.3427002721        5.6208527273        4.1269166515
  C         3.2109022539        4.1385150883       10.6384767924
  C         1.8125795897        6.4655078635       16.4262736209
  C        -0.1077951426        4.9210700729       13.1368529994
  C         3.0435699901        3.7688829340        1.5879646607
  C         2.4669604137        6.7828977303        7.9995679484
  O         1.4338527873        2.3168588589        5.2760844427
  O         4.3829401508        3.6035738634       10.5596638683
  O         2.8500641661        6.0394333953       15.8176874509
  O         0.1761012096        6.8702963344        3.9390249204
  O         4.0334877964        7.0739998632        9.5287429444
  O         2.5662956986        9.9815055220       15.6302883804
  O         3.4511322386        6.2143296143        4.5016254426
  O         2.4025513058        4.0456188666        9.6445835083
  O         0.6155616208        6.1689450743       16.1083963266
  O         2.8376953610        2.6220647009       13.4442377210
  O         0.9479116920        5.0200943543        1.3098592702
  O        -0.9446903841        8.0578730006        6.7232061045
  O         0.0854946862        8.1965191980       14.3950453649
  O         3.4910151617        2.6254278102        1.4444321866
  O         2.1915583428        5.6669034188        7.3619984620
  O         1.0035713729        5.0834936982       13.6749249406
  O         3.6706325376        4.8573887027        1.7296928710
  O         3.1070505795        7.7306042215        7.4135822197
 Ca         4.7707013946        2.8086154812       -0.4153023056
 Ca         7.4774692303        2.7685788330        6.1810392675
 Ca         5.9926994695        5.2047283757       11.5999799261
 Ca         3.8254024028        2.4919375823        8.6533237167
 Ca         7.3964571386        2.5088779378       13.8688420379
 Ca         5.9104455155        5.2967600441        2.7454007024
  C         4.8698195891        2.6235058110        4.2428405960
  C         8.0727841291        3.1964102288        9.9971441694
  C         6.6551270828        5.3222042351       15.6539179603
  C         3.9738761659        2.3728827537       12.8460223410
  C         7.4768301226        2.6940335416        1.5746569194
  C         5.9655461111        4.9028367596        7.0960440801
  O         5.9947241962        1.9873993671        4.4010027286
  O         9.2961172198        2.6379854233        9.9942275920
  O         7.7738318943        4.6405361275       15.5983631788
  O         4.8052672690        3.9340594231        4.3220388396
  O         7.9683091399        4.5011280054       10.1390102140
  O         6.7188386373        6.6189337313       15.7981978293
  O         7.6189690901        4.4064635067        4.3189047631
  O         7.0394426255        2.4729358785        9.8424799125
  O         5.4939003897        4.7303298278       15.5774070054
  O         7.5125356818        0.5624261691       12.4789024998
  O         6.2653988929        3.2577853086        1.3952880023
  O         5.1834883493        5.8543239301        6.8712433794
  O         4.4753992670        6.8132553929       13.1493088602
  O         7.5392585416        1.4821842803        1.9086542345
  O         5.4723124876        3.6550216190        7.2226651291
  O         4.9818205966        3.2273799743       12.8936789910
  O         8.5564974064        3.4315971061        1.4334682492
  O         7.2982407454        4.9950002521        7.1121238714
     120
 i =      252, E =     -2172.6695668255
 Ca         0.0937770672       -0.3786950098       -0.2754618538
 Ca         2.4153651231        0.2529346205        5.0646592918
 Ca         0.9856864503        2.5691462221       11.8264414889
 Ca        -0.2342844777        0.4342776530        8.6277957955
 Ca         2.8077070737       -0.2575052485       13.6528553337
 Ca         0.3510577511        2.5573060537        3.1974050301
  C        -0.5201427179       -0.2008305249        4.2224119229
  C         2.5052044339        0.2503063903        9.8137926445
  C         1.5283591501        1.8757804637       15.8280159404
  C        -0.1747031099       -0.4485422820       13.5167590371
  C         1.9542359955       -0.1468919501        1.7021425348
  C         1.0612826933        2.0527457676        6.5986970844
  O         0.5716996843       -0.8096441990        4.1331561138
  O         3.7546695114        0.2495124233        9.4219890622
  O         2.0831883307        0.7051066092       15.6631410272
  O        -0.8734197516        0.9913069124        4.2703517441
  O         1.9187419506        1.3558193241       10.1514998814
  O         2.1881692704        2.9657483519       16.0462139308
  O         3.8156550888        1.9545511074        3.9337515492
  O         1.8104837806       -0.8410886071        9.7736998517
  O         0.2164807232        1.8958062040       15.8325543454
  O         2.8654366799       -2.4593724159       12.7523991866
  O         1.0649785141        0.7803299543        1.8310776123
  O        -0.3107937948        2.5043518191        6.8933329899
  O        -0.6775879939        3.7604376873       12.9747194537
  O         1.5693198662       -1.4104153086        1.4980969487
  O         1.1789577954        0.6923860147        6.8995377314
  O         0.6526081034        0.1317960273       12.7399114605
  O         3.2043878452        0.0818036792        1.6058696414
  O         1.9349962115        2.8243274758        7.4176118666
 Ca         3.7257173015       -1.5294000429        0.0841205783
 Ca         6.6319696078       -1.2583372091        5.7546908335
 Ca         5.8665915298        1.0311764060       11.0988254665
 Ca         3.2569138990       -2.1696929423        8.6784624254
 Ca         7.5025068551       -0.6121310118       14.3314000278
 Ca         5.2463217878        0.9549580837        2.3090545270
  C         3.2523681831       -3.3077683307        3.7489819614
  C         6.4777959528       -1.5625212789        9.1189287354
  C         5.0177830065        0.5846911790       15.1983603944
  C         4.1528339784       -2.5229600611       12.5386015672
  C         7.0465410025       -1.2163012732        0.5069122767
  C         4.7783470437        0.6232260615        6.7492941411
  O         5.5816463321       -3.8691357991        4.1803153267
  O         9.7605291565       -2.5726070981       10.1997532841
  O         7.9300863971        0.1707686814       16.3628842365
  O         4.2840774044       -0.6207137642        3.8146032396
  O         6.6539385206       -0.4512401544        9.7085333872
  O         5.2612803807        1.7600356456       14.7289115151
  O         8.2385045967       -0.9773147797        4.2241127218
  O         5.6053533210       -2.4418869080        9.4549306369
  O         4.6610561032        0.4796423556       16.4301133418
  O         7.7472460031       -3.9414861371       11.7450830006
  O         5.9646458749       -0.9252475234        1.1884227485
  O         3.9888674646        1.5684592421        6.5415262389
  O         4.0126141489        1.2471310699       12.2279640939
  O         6.6306033343       -4.9007762581        1.6192024883
  O         4.8082742471       -1.8549863251        6.9097750939
  O         4.8267677521       -1.6816884212       11.9246022741
  O         8.2076045929       -1.2456541011        1.0704487479
  O         6.0177008483        0.6315780524        6.9169647827
 Ca        -0.1869022962        3.9382022103       -0.4582910262
 Ca         3.3897988671        4.2287425509        6.0583304423
 Ca         2.9641633201        7.0772884687       11.4152325515
 Ca         0.5171940421        4.1161170163        8.3978607236
 Ca         3.4417338596        4.7539786035       14.0989004762
 Ca         2.1556321881        6.2587542466        2.7161429433
  C        -0.3477354635        5.6213571860        4.1283365695
  C         3.2120123052        4.1419035421       10.6392757140
  C         1.8129541778        6.4622361256       16.4245082997
  C        -0.1077779626        4.9217961092       13.1357999675
  C         3.0437106243        3.7615253631        1.5865493742
  C         2.4664887414        6.7835022774        7.9992492500
  O         1.4252402033        2.3150418202        5.2680170497
  O         4.3829705042        3.6028360157       10.5596263696
  O         2.8502683683        6.0413801391       15.8107576991
  O         0.1760482616        6.8695710537        3.9385298737
  O         4.0353005726        7.0723395618        9.5254870463
  O         2.5637427753        9.9880250504       15.6323404114
  O         3.4532515163        6.2098672007        4.5012700843
  O         2.4006492793        4.0490298046        9.6473250908
  O         0.6162002640        6.1676137525       16.1094725510
  O         2.8334539513        2.6244750258       13.4413373247
  O         0.9497192326        5.0161307763        1.3091153874
  O        -0.9459448157        8.0562469443        6.7225159001
  O         0.0771828406        8.1893002053       14.4094230147
  O         3.4875079414        2.6167423951        1.4365443287
  O         2.1939229917        5.6669077208        7.3624614552
  O         1.0050107954        5.0816628040       13.6734554077
  O         3.6702582592        4.8498320119        1.7305655826
  O         3.1065297477        7.7312844625        7.4134499861
 Ca         4.7799681966        2.8144496639       -0.4174260240
 Ca         7.4762509344        2.7649871225        6.1785965232
 Ca         5.9964823388        5.2044359080       11.5964970607
 Ca         3.8227144262        2.4949937841        8.6492197806
 Ca         7.3932860628        2.5093994273       13.8696295318
 Ca         5.9064569791        5.2978497292        2.7492740270
  C         4.8706133660        2.6221854171        4.2425143790
  C         8.0763078058        3.1987251874        9.9990490970
  C         6.6620239076        5.3224875138       15.6463761323
  C         3.9737911940        2.3744809141       12.8469120386
  C         7.4793465711        2.6965557838        1.5756389384
  C         5.9655908345        4.9009362774        7.0967773805
  O         5.9961998447        1.9884258409        4.4005198523
  O         9.3007102470        2.6424876237        9.9929965644
  O         7.7779244910        4.6362951193       15.5993494204
  O         4.8084178536        3.9327125463        4.3229780607
  O         7.9689251101        4.5035084819       10.1396922256
  O         6.7257571290        6.6180185115       15.7894642223
  O         7.6189634277        4.4059869977        4.3160191972
  O         7.0435802326        2.4745280422        9.8466047521
  O         5.4988134912        4.7364063952       15.5650889684
  O         7.5043753099        0.5649323317       12.4802035819
  O         6.2700041263        3.2637504099        1.3945976250
  O         5.1907631834        5.8577190041        6.8723359472
  O         4.4841296734        6.8308906507       13.1534647049
  O         7.5392471126        1.4847057573        1.9078118507
  O         5.4660934809        3.6550761217        7.2231261834
  O         4.9809702726        3.2300982976       12.8969473672
  O         8.5620108375        3.4299511846        1.4377217348
  O         7.2972391078        4.9875037861        7.1160266067
     120
 i =      253, E =     -2172.6744610074
 Ca         0.0934803293       -0.3809102537       -0.2825829699
 Ca         2.4180628528        0.2542041792        5.0625802059
 Ca         0.9838126770        2.5605758033       11.8324858761
 Ca        -0.2292850215        0.4348171940        8.6239928170
 Ca         2.8041646214       -0.2596960988       13.6439391873
 Ca         0.3371636003        2.5568095266        3.1902436786
  C        -0.5224877202       -0.2045838792        4.2261159062
  C         2.5028199220        0.2484255129        9.8154084470
  C         1.5334783244        1.8746778489       15.8292819522
  C        -0.1758070942       -0.4750045955       13.5177253488
  C         1.9521870893       -0.1492321652        1.7036977555
  C         1.0577086588        2.0530869051        6.5931403028
  O         0.5696460622       -0.8118561746        4.1332722241
  O         3.7523854264        0.2498758491        9.4235090939
  O         2.0871588462        0.7034762908       15.6657781222
  O        -0.8800805733        0.9865276051        4.2765480524
  O         1.9200708025        1.3556807999       10.1508017473
  O         2.1953711781        2.9636133358       16.0479923880
  O         3.8162581258        1.9525505699        3.9341750512
  O         1.8078455011       -0.8423585206        9.7729647292
  O         0.2216605758        1.8952679748       15.8329341806
  O         2.8638201148       -2.4600785889       12.7526152431
  O         1.0626638002        0.7782202922        1.8305695048
  O        -0.3119605659        2.5015803015        6.8944091128
  O        -0.6801222592        3.7619201978       12.9744561684
  O         1.5685095822       -1.4121760112        1.4963508533
  O         1.1775118379        0.6936726283        6.8947667628
  O         0.6519864498        0.1221761049       12.7425010690
  O         3.2029385434        0.0764176580        1.6141526958
  O         1.9361013790        2.8298758930        7.4106002210
 Ca         3.7291285665       -1.5245328338        0.0834568588
 Ca         6.6317567933       -1.2547908349        5.7537613892
 Ca         5.8651813571        1.0369078340       11.0947661059
 Ca         3.2545257816       -2.1706224508        8.6754557388
 Ca         7.4986571379       -0.6052768947       14.3341785674
 Ca         5.2452048612        0.9550085395        2.3070577113
  C         3.2480025586       -3.3045776559        3.7480998235
  C         6.4739121643       -1.5622899069        9.1183593422
  C         5.0151135509        0.5833944283       15.2053131968
  C         4.1519281182       -2.5225455961       12.5394764198
  C         7.0462240562       -1.2192032639        0.5079064890
  C         4.7772360644        0.6213707263        6.7499799036
  O         5.5752317044       -3.8689590789        4.1828032167
  O         9.7645235982       -2.5683000404       10.2025441749
  O         7.9268252476        0.1760731374       16.3683765560
  O         4.2892837357       -0.6183984238        3.8175732662
  O         6.6538116636       -0.4524598114        9.7092368177
  O         5.2551424249        1.7561714910       14.7275383739
  O         8.2377599198       -0.9824593337        4.2256384815
  O         5.6006104289       -2.4394618965        9.4526781142
  O         4.6656496523        0.4850027613       16.4406848549
  O         7.7524848625       -3.9343251975       11.7458229276
  O         5.9647855899       -0.9269262825        1.1896053470
  O         3.9883586609        1.5661861133        6.5402520040
  O         4.0155322992        1.2494685260       12.2296869504
  O         6.6332332417       -4.9059697535        1.6233228636
  O         4.8071322285       -1.8575418024        6.9069891057
  O         4.8249774739       -1.6795642745       11.9267878916
  O         8.2065802616       -1.2489345476        1.0727578208
  O         6.0169886988        0.6289165259        6.9185566653
 Ca        -0.1854476795        3.9386332092       -0.4578925427
 Ca         3.3871263261        4.2323942236        6.0521939468
 Ca         2.9661836894        7.0833047012       11.4135087774
 Ca         0.5181400657        4.1168889042        8.3936173757
 Ca         3.4432076275        4.7502970806       14.0991345682
 Ca         2.1531671872        6.2539556199        2.7176146655
  C        -0.3521123516        5.6205214929        4.1292010435
  C         3.2128669338        4.1458911577       10.6411915268
  C         1.8128806472        6.4607995377       16.4241368029
  C        -0.1077830444        4.9220354800       13.1346257292
  C         3.0448537276        3.7540292258        1.5859557685
  C         2.4660389722        6.7833633837        7.9988023275
  O         1.4174689943        2.3142404102        5.2588600892
  O         4.3829487845        3.6020793673       10.5592271738
  O         2.8496918006        6.0434475108       15.8035324643
  O         0.1757452181        6.8689348508        3.9386860476
  O         4.0369566484        7.0705181921        9.5210698957
  O         2.5603067407        9.9950420698       15.6345040057
  O         3.4556130950        6.2057866749        4.5008628787
  O         2.3986708076        4.0530109547        9.6506670139
  O         0.6162048957        6.1660199826       16.1104489083
  O         2.8296769150        2.6277984345       13.4377452791
  O         0.9515031846        5.0124829563        1.3087676454
  O        -0.9467965265        8.0543282686        6.7215416479
  O         0.0678750935        8.1810823954       14.4209607029
  O         3.4844278067        2.6073918853        1.4293113639
  O         2.1970283833        5.6666784508        7.3629693754
  O         1.0071121695        5.0805490058       13.6713185172
  O         3.6706021496        4.8424491799        1.7309672959
  O         3.1051345150        7.7321462403        7.4138883380
 Ca         4.7888768414        2.8215207306       -0.4193104997
 Ca         7.4756010821        2.7605529317        6.1741443063
 Ca         6.0008670374        5.2041528925       11.5928894453
 Ca         3.8208194676        2.4978680900        8.6454394476
 Ca         7.3903654449        2.5097822562       13.8697105629
 Ca         5.9023582688        5.2985933995        2.7539620188
  C         4.8708834917        2.6206487565        4.2421964471
  C         8.0793214696        3.2005325705       10.0002740956
  C         6.6688345021        5.3228390259       15.6392734743
  C         3.9736106146        2.3760093243       12.8482229412
  C         7.4821537967        2.6990267435        1.5758721996
  C         5.9655885535        4.8998773148        7.0977357038
  O         5.9975407467        1.9903818293        4.4003010723
  O         9.3044222204        2.6471750329        9.9906137205
  O         7.7815440942        4.6320628674       15.6007221728
  O         4.8116762262        3.9308897805        4.3229414207
  O         7.9695746668        4.5057580002       10.1391711082
  O         6.7318274994        6.6171463222       15.7807471718
  O         7.6193249446        4.4052587376        4.3131874440
  O         7.0472267034        2.4757480257        9.8500340818
  O         5.5030369346        4.7425093410       15.5511835616
  O         7.4952205140        0.5677506212       12.4807207640
  O         6.2750069210        3.2703745482        1.3937558126
  O         5.1979527674        5.8613635091        6.8733177109
  O         4.4946182253        6.8452526786       13.1578867296
  O         7.5393884001        1.4870142152        1.9064793314
  O         5.4615638122        3.6558126496        7.2235779395
  O         4.9802617220        3.2325844391       12.9000695247
  O         8.5675873821        3.4282565099        1.4420344773
  O         7.2954988328        4.9821002256        7.1208947303
     120
 i =      254, E =     -2172.6790582013
 Ca         0.0937643745       -0.3830437915       -0.2898430978
 Ca         2.4204650811        0.2566793521        5.0591955806
 Ca         0.9806278893        2.5525820184       11.8380908786
 Ca        -0.2253231350        0.4356868975        8.6209689385
 Ca         2.8003885180       -0.2611933501       13.6366351471
 Ca         0.3207531905        2.5564363563        3.1834984395
  C        -0.5254411231       -0.2094346701        4.2288235919
  C         2.5009502269        0.2471521772        9.8167877120
  C         1.5394107425        1.8730168754       15.8307453686
  C        -0.1758785750       -0.4974307958       13.5208609877
  C         1.9501271290       -0.1518021394        1.7056869772
  C         1.0550837049        2.0535339936        6.5876504297
  O         0.5673629666       -0.8126485129        4.1332078738
  O         3.7509697596        0.2514791121        9.4234402300
  O         2.0907932578        0.7011787762       15.6677505875
  O        -0.8875040377        0.9814744925        4.2823823374
  O         1.9207715794        1.3553470755       10.1514500719
  O         2.2030636340        2.9607256799       16.0500566844
  O         3.8170972356        1.9514897605        3.9329079843
  O         1.8063990451       -0.8433012691        9.7723045261
  O         0.2276693587        1.8947963210       15.8333312588
  O         2.8624368714       -2.4609180521       12.7530261683
  O         1.0608001570        0.7761454079        1.8301513900
  O        -0.3123103725        2.4991397560        6.8947852667
  O        -0.6825766615        3.7632079488       12.9744007168
  O         1.5673890599       -1.4148004731        1.4942208651
  O         1.1774681048        0.6944950150        6.8916221701
  O         0.6526027897        0.1123332552       12.7451964055
  O         3.2005564632        0.0705099275        1.6229949314
  O         1.9374776437        2.8355799379        7.4032909368
 Ca         3.7315575447       -1.5201345007        0.0827223128
 Ca         6.6312240358       -1.2524729346        5.7526856660
 Ca         5.8638847496        1.0426832524       11.0906976554
 Ca         3.2525684080       -2.1707893711        8.6715146277
 Ca         7.4950179542       -0.5981809792       14.3373738457
 Ca         5.2437617712        0.9547707617        2.3049764752
  C         3.2439256606       -3.3001583795        3.7477931687
  C         6.4714046085       -1.5621529809        9.1185406530
  C         5.0117310874        0.5812268823       15.2123345821
  C         4.1514971091       -2.5222343735       12.5407099703
  C         7.0462187380       -1.2218760884        0.5091753861
  C         4.7759441608        0.6197184962        6.7500867264
  O         5.5692918479       -3.8701951186        4.1849166444
  O         9.7678390299       -2.5628466220       10.2057377658
  O         7.9234971101        0.1818635208       16.3737417125
  O         4.2951930834       -0.6152605292        3.8210054486
  O         6.6535610298       -0.4535995881        9.7097519578
  O         5.2496930226        1.7513095754       14.7258039720
  O         8.2377526612       -0.9878968908        4.2265787650
  O         5.5960788660       -2.4358605393        9.4501932532
  O         4.6692467073        0.4907882952       16.4517668054
  O         7.7570411554       -3.9265350002       11.7469352820
  O         5.9653307231       -0.9288164124        1.1908146230
  O         3.9874979869        1.5643843651        6.5383877671
  O         4.0192639550        1.2513919227       12.2321653974
  O         6.6347698256       -4.9109479485        1.6273426772
  O         4.8057288824       -1.8599286165        6.9037449330
  O         4.8238152501       -1.6780555787       11.9289571625
  O         8.2060444154       -1.2518301758        1.0742576565
  O         6.0156400213        0.6265781149        6.9202051165
 Ca        -0.1832557968        3.9383186403       -0.4571060384
 Ca         3.3851498486        4.2360336755        6.0463399793
 Ca         2.9683465476        7.0906267395       11.4123771951
 Ca         0.5185249272        4.1186140636        8.3895987209
 Ca         3.4434755643        4.7470313881       14.0985289797
 Ca         2.1511960769        6.2489598859        2.7180364958
  C        -0.3556229998        5.6198082777        4.1295374571
  C         3.2140052007        4.1500629038       10.6427809126
  C         1.8133006226        6.4599381597       16.4236541161
  C        -0.1076766193        4.9222938177       13.1337112894
  C         3.0457495477        3.7461997973        1.5849213144
  C         2.4656729806        6.7841625274        7.9984451530
  O         1.4115783367        2.3138325279        5.2492280776
  O         4.3821638324        3.6014504142       10.5581648753
  O         2.8489494165        6.0457186929       15.7977212156
  O         0.1765938814        6.8672029076        3.9385808762
  O         4.0382068321        7.0697722179        9.5168095495
  O         2.5584711570       10.0018677299       15.6371917582
  O         3.4582372838        6.1995821255        4.5003910180
  O         2.3963320781        4.0559483383        9.6544962184
  O         0.6167849809        6.1643561617       16.1110794249
  O         2.8258348837        2.6312104005       13.4333802857
  O         0.9528066940        5.0096693480        1.3082972596
  O        -0.9487555239        8.0521421326        6.7196586018
  O         0.0579957098        8.1707091580       14.4352516056
  O         3.4824459861        2.5984067187        1.4212283129
  O         2.1997404691        5.6675592777        7.3638948321
  O         1.0086463726        5.0793400967       13.6687481618
  O         3.6708847628        4.8349746483        1.7313731764
  O         3.1040587393        7.7333387085        7.4145633022
 Ca         4.7984803786        2.8291412163       -0.4206735323
 Ca         7.4740037351        2.7572730644        6.1707512906
 Ca         6.0058452790        5.2030071833       11.5890253706
 Ca         3.8177504871        2.4997789990        8.6421144752
 Ca         7.3874031621        2.5108584307       13.8698941162
 Ca         5.8981139102        5.2998503192        2.7582712753
  C         4.8715500053        2.6192492197        4.2417005853
  C         8.0828326457        3.2029832828       10.0019906683
  C         6.6750836791        5.3236809671       15.6322548478
  C         3.9732341986        2.3777328966       12.8496632909
  C         7.4846545762        2.7011020101        1.5764994039
  C         5.9649584474        4.8977713039        7.0992808032
  O         5.9996357758        1.9919858965        4.3999292636
  O         9.3079797996        2.6522433909        9.9908095224
  O         7.7844476309        4.6278231713       15.6012740311
  O         4.8144561906        3.9294969665        4.3232703647
  O         7.9705299530        4.5072986001       10.1394351436
  O         6.7383406379        6.6165692332       15.7720136480
  O         7.6184122425        4.4045528171        4.3101256726
  O         7.0515420583        2.4773617486        9.8524979145
  O         5.5063943085        4.7475868656       15.5369960449
  O         7.4858344748        0.5702604683       12.4814640937
  O         6.2797449869        3.2770784830        1.3929959705
  O         5.2049978022        5.8645989764        6.8741714799
  O         4.5052298244        6.8580675044       13.1611904593
  O         7.5389252324        1.4890126011        1.9064170247
  O         5.4560219744        3.6560197761        7.2240303722
  O         4.9790700961        3.2356618605       12.9030538352
  O         8.5731873689        3.4267205613        1.4466813211
  O         7.2945703749        4.9749219192        7.1257816804
     120
 i =      255, E =     -2172.6836894948
 Ca         0.0934473525       -0.3851693077       -0.2978250583
 Ca         2.4243745208        0.2591644634        5.0581659617
 Ca         0.9779229233        2.5410226472       11.8446971171
 Ca        -0.2196335288        0.4361009477        8.6168942861
 Ca         2.7955044526       -0.2626263289       13.6281738870
 Ca         0.3088559895        2.5550715803        3.1775084035
  C        -0.5303150228       -0.2142454095        4.2316935450
  C         2.4990409008        0.2451837294        9.8184592148
  C         1.5452720353        1.8718898814       15.8316823085
  C        -0.1770893856       -0.5181868341       13.5245072498
  C         1.9483725757       -0.1545010472        1.7067546639
  C         1.0516143947        2.0549392700        6.5805571513
  O         0.5631249471       -0.8130583166        4.1338930411
  O         3.7496802611        0.2520469601        9.4256492239
  O         2.0950074270        0.6995195628       15.6703718573
  O        -0.8929745719        0.9774619378        4.2887252289
  O         1.9222043081        1.3553672864       10.1504940954
  O         2.2092357892        2.9600365792       16.0507711806
  O         3.8170267425        1.9503156322        3.9323888529
  O         1.8035283196       -0.8439179656        9.7713058833
  O         0.2337698841        1.8936324334       15.8338299272
  O         2.8608509611       -2.4610619233       12.7533955660
  O         1.0592086113        0.7733440982        1.8283230009
  O        -0.3127795900        2.4965808094        6.8964632843
  O        -0.6842996349        3.7630092747       12.9747494734
  O         1.5683338087       -1.4184924447        1.4902232129
  O         1.1751926748        0.6965250894        6.8868643181
  O         0.6555374237        0.1029871847       12.7493173120
  O         3.1974323288        0.0649678544        1.6303994540
  O         1.9396426246        2.8421123376        7.3954454035
 Ca         3.7345039148       -1.5145515735        0.0814900101
 Ca         6.6314213502       -1.2492597515        5.7516423987
 Ca         5.8622565927        1.0470211739       11.0862435744
 Ca         3.2508167165       -2.1718947020        8.6689404775
 Ca         7.4913040331       -0.5911900047       14.3399552126
 Ca         5.2427522826        0.9557358643        2.3022952508
  C         3.2399328701       -3.2954535147        3.7461578242
  C         6.4686867015       -1.5627972118        9.1184024463
  C         5.0082731887        0.5786071659       15.2181411951
  C         4.1512843183       -2.5224844001       12.5417844053
  C         7.0464539383       -1.2249968072        0.5111511010
  C         4.7750234301        0.6174909227        6.7502597351
  O         5.5619927123       -3.8722769796        4.1865680688
  O         9.7717499237       -2.5575112392       10.2067329267
  O         7.9184433494        0.1886111815       16.3796077765
  O         4.3011123121       -0.6131136217        3.8260582143
  O         6.6529295333       -0.4554327506        9.7088987229
  O         5.2438767195        1.7466302590       14.7249259090
  O         8.2394852878       -0.9917055590        4.2280054084
  O         5.5907522614       -2.4311164929        9.4468695530
  O         4.6736619837        0.4959012981       16.4610553258
  O         7.7626342328       -3.9198942125       11.7491495583
  O         5.9661062043       -0.9307151848        1.1928535954
  O         3.9873333241        1.5619896386        6.5372261933
  O         4.0223152870        1.2537776531       12.2348772517
  O         6.6383912134       -4.9155776808        1.6320285682
  O         4.8052516745       -1.8627400946        6.9005529618
  O         4.8237294081       -1.6765967366       11.9320060557
  O         8.2051977780       -1.2543378713        1.0769178961
  O         6.0151391053        0.6236223965        6.9233943241
 Ca        -0.1814113059        3.9386158211       -0.4567878669
 Ca         3.3827185704        4.2395961834        6.0396622748
 Ca         2.9702901642        7.0973405858       11.4102377631
 Ca         0.5179486157        4.1193761159        8.3866750006
 Ca         3.4447584429        4.7419357232       14.0984785003
 Ca         2.1486386707        6.2443997988        2.7173684025
  C        -0.3592029242        5.6185088427        4.1296176424
  C         3.2146114733        4.1537963585       10.6470557481
  C         1.8129108489        6.4593370652       16.4236955287
  C        -0.1073863175        4.9220833050       13.1328978399
  C         3.0479480071        3.7379411645        1.5850844002
  C         2.4652561268        6.7835467052        7.9982532467
  O         1.4032328876        2.3133146190        5.2356721866
  O         4.3815166150        3.6002450939       10.5569570126
  O         2.8473820944        6.0484982529       15.7914960672
  O         0.1758715126        6.8648766486        3.9395220075
  O         4.0389843152        7.0682887070        9.5106833105
  O         2.5557799148       10.0093743078       15.6401482785
  O         3.4602462505        6.1939693251        4.4996732888
  O         2.3940467093        4.0595592468        9.6585430420
  O         0.6165860531        6.1624732778       16.1120720414
  O         2.8223943274        2.6354740922       13.4288479153
  O         0.9542845487        5.0068905711        1.3085111056
  O        -0.9499250801        8.0497652402        6.7181534519
  O         0.0469704112        8.1645873157       14.4497077573
  O         3.4820033540        2.5904585438        1.4140834283
  O         2.2030059880        5.6682405014        7.3637581710
  O         1.0106914338        5.0788062587       13.6654538942
  O         3.6717699762        4.8275549119        1.7313592079
  O         3.1019954484        7.7351138293        7.4159923708
 Ca         4.8071133818        2.8366011501       -0.4219547008
 Ca         7.4738670995        2.7523440619        6.1660323385
 Ca         6.0109202666        5.2019493184       11.5846825036
 Ca         3.8154092624        2.5024572693        8.6392565227
 Ca         7.3841736532        2.5112804530       13.8691713594
 Ca         5.8936844603        5.3006250393        2.7624864897
  C         4.8716370232        2.6177541564        4.2414245212
  C         8.0857572047        3.2045421021       10.0022924291
  C         6.6809209214        5.3244595382       15.6254145717
  C         3.9728246624        2.3794500713       12.8516341261
  C         7.4876413385        2.7031182901        1.5761341182
  C         5.9645212174        4.8968580725        7.1004331192
  O         6.0014218222        1.9943784958        4.3990878142
  O         9.3105102729        2.6572930264        9.9886109227
  O         7.7864765574        4.6234953397       15.6027903927
  O         4.8178785500        3.9272860923        4.3228609360
  O         7.9716592370        4.5076830166       10.1376758360
  O         6.7441265026        6.6163316643       15.7635084902
  O         7.6190436870        4.4039401849        4.3075188412
  O         7.0552276776        2.4783385716        9.8542591239
  O         5.5096250103        4.7523869465       15.5223619812
  O         7.4755854895        0.5733451509       12.4811859471
  O         6.2849929075        3.2842537580        1.3925750843
  O         5.2114653535        5.8678659579        6.8743143862
  O         4.5133176803        6.8672699055       13.1632944849
  O         7.5385523217        1.4907513321        1.9052424154
  O         5.4535007628        3.6572533691        7.2242818200
  O         4.9783702340        3.2381842667       12.9056802012
  O         8.5790388765        3.4249169153        1.4510978281
  O         7.2925943493        4.9717096597        7.1313872627
     120
 i =      256, E =     -2172.6881015025
 Ca         0.0946398354       -0.3871554086       -0.3059636811
 Ca         2.4271234812        0.2637575884        5.0543789197
 Ca         0.9729699179        2.5304740190       11.8507139644
 Ca        -0.2149748627        0.4384457436        8.6142556215
 Ca         2.7900842856       -0.2636817450       13.6207113698
 Ca         0.2933991754        2.5542929720        3.1742358184
  C        -0.5375230974       -0.2200547090        4.2331874573
  C         2.4972953459        0.2448885426        9.8190715283
  C         1.5516445858        1.8692092420       15.8334595955
  C        -0.1769802035       -0.5322733453       13.5319852319
  C         1.9438290952       -0.1583716391        1.7087431446
  C         1.0485589042        2.0554959882        6.5732821220
  O         0.5573202502       -0.8120239100        4.1342224577
  O         3.7492139057        0.2551316691        9.4242003932
  O         2.0969917585        0.6942348588       15.6717884190
  O        -0.8999930833        0.9735289617        4.2938616958
  O         1.9207941131        1.3553310597       10.1515900049
  O         2.2165623424        2.9583075933       16.0524902721
  O         3.8177191776        1.9504055697        3.9306144857
  O         1.8025798944       -0.8442125736        9.7702876005
  O         0.2400767822        1.8928603544       15.8347013642
  O         2.8601145869       -2.4623599015       12.7536200557
  O         1.0564384659        0.7707482156        1.8293810020
  O        -0.3140296085        2.4936465293        6.8971111163
  O        -0.6861538404        3.7629014928       12.9765717240
  O         1.5653798685       -1.4223749666        1.4849464058
  O         1.1740018528        0.6976287858        6.8832725338
  O         0.6572238158        0.0949000709       12.7542767501
  O         3.1926510648        0.0576301013        1.6389157945
  O         1.9403461169        2.8484958814        7.3878185322
 Ca         3.7357258989       -1.5084562972        0.0807677640
 Ca         6.6313481368       -1.2462003196        5.7508112794
 Ca         5.8617234233        1.0517171109       11.0814111588
 Ca         3.2497026489       -2.1724013455        8.6662562421
 Ca         7.4883970307       -0.5823635087       14.3434945868
 Ca         5.2415337232        0.9573950707        2.2984040394
  C         3.2356552585       -3.2926672317        3.7441752857
  C         6.4679177818       -1.5633555890        9.1180780813
  C         5.0031011795        0.5764755803       15.2244807810
  C         4.1514585184       -2.5226782876       12.5416278078
  C         7.0473903938       -1.2273207228        0.5134104420
  C         4.7725903863        0.6151287403        6.7489663105
  O         5.5538695590       -3.8753114977        4.1872002006
  O         9.7766787609       -2.5497069192       10.2088429634
  O         7.9146861996        0.1967210475       16.3860323905
  O         4.3080949727       -0.6121913815        3.8316500722
  O         6.6527034651       -0.4569695710        9.7089871990
  O         5.2403579445        1.7418821018       14.7235700588
  O         8.2424792295       -0.9979685938        4.2289116075
  O         5.5856169362       -2.4261864937        9.4426835075
  O         4.6767409881        0.5013699669       16.4708081107
  O         7.7665466164       -3.9119151482       11.7509027343
  O         5.9680950460       -0.9323061031        1.1956282348
  O         3.9855136027        1.5604547208        6.5352110116
  O         4.0243145457        1.2549099240       12.2379821040
  O         6.6406053187       -4.9223646513        1.6370448952
  O         4.8026660366       -1.8650082833        6.8965025436
  O         4.8233609011       -1.6748420279       11.9322052286
  O         8.2058351831       -1.2558922963        1.0786149591
  O         6.0121475152        0.6209156077        6.9251501932
 Ca        -0.1792924448        3.9381568320       -0.4572094941
 Ca         3.3815127927        4.2422394896        6.0348408800
 Ca         2.9737789116        7.1049381153       11.4083544730
 Ca         0.5175028181        4.1200770864        8.3835476212
 Ca         3.4450485505        4.7381084262       14.0967027084
 Ca         2.1481042517        6.2388991533        2.7152731826
  C        -0.3625828267        5.6197239928        4.1288970747
  C         3.2157065780        4.1567492443       10.6507108248
  C         1.8127575545        6.4599298597       16.4232963643
  C        -0.1073741346        4.9216169567       13.1333686784
  C         3.0487332110        3.7294014282        1.5852112040
  C         2.4654234944        6.7843070580        7.9981725450
  O         1.3963021188        2.3101449483        5.2274941375
  O         4.3808578958        3.5996696206       10.5548625629
  O         2.8458388339        6.0515646539       15.7867051770
  O         0.1782556352        6.8628281948        3.9393126601
  O         4.0412677945        7.0687107997        9.5050334244
  O         2.5565332081       10.0167102268       15.6428546837
  O         3.4622047031        6.1841867759        4.5000792010
  O         2.3930719571        4.0624926055        9.6633216922
  O         0.6161640263        6.1608062270       16.1140847651
  O         2.8185536012        2.6385449150       13.4245570690
  O         0.9555776589        5.0036508457        1.3090286823
  O        -0.9536169071        8.0471726380        6.7145906580
  O         0.0373173555        8.1590506815       14.4640062810
  O         3.4822317153        2.5830042281        1.4057904838
  O         2.2058771268        5.6703973624        7.3628778165
  O         1.0122521395        5.0778334157       13.6655879324
  O         3.6715743466        4.8200936069        1.7309127587
  O         3.1007035367        7.7379457152        7.4176327450
 Ca         4.8162461259        2.8456454425       -0.4240086178
 Ca         7.4729362027        2.7490157580        6.1647420825
 Ca         6.0167568105        5.2000083361       11.5802173227
 Ca         3.8100025300        2.5028766915        8.6375456708
 Ca         7.3813428692        2.5126977079       13.8680531642
 Ca         5.8885268200        5.3021950799        2.7651689043
  C         4.8732221777        2.6165785257        4.2407308293
  C         8.0905947023        3.2081839207       10.0035637557
  C         6.6874935460        5.3259376310       15.6194849642
  C         3.9711820104        2.3803913086       12.8536316671
  C         7.4905862683        2.7049293022        1.5767846596
  C         5.9642959953        4.8951463700        7.1021310537
  O         6.0045035488        1.9962459755        4.3975454203
  O         9.3147081578        2.6637647737        9.9889343725
  O         7.7890576577        4.6203740952       15.6030737521
  O         4.8212462179        3.9256438776        4.3237210625
  O         7.9751396197        4.5106590508       10.1365524206
  O         6.7520594875        6.6172623097       15.7558186138
  O         7.6193380339        4.4038532893        4.3054794550
  O         7.0615794602        2.4805073252        9.8553394186
  O         5.5142537398        4.7568644852       15.5100842981
  O         7.4672292280        0.5762883924       12.4808156468
  O         6.2898497907        3.2906904252        1.3917319423
  O         5.2180824247        5.8706987177        6.8737519483
  O         4.5195386528        6.8705642346       13.1644821409
  O         7.5382559955        1.4928397878        1.9069278090
  O         5.4492454785        3.6577066731        7.2253327030
  O         4.9750425271        3.2408554247       12.9077301998
  O         8.5836121228        3.4248029737        1.4557876876
  O         7.2922896204        4.9658390344        7.1356721924
     120
 i =      257, E =     -2172.6934053639
 Ca         0.0945809003       -0.3889490175       -0.3146712613
 Ca         2.4337510010        0.2677359548        5.0535634748
 Ca         0.9693856152        2.5151972558       11.8573022244
 Ca        -0.2086890600        0.4392399373        8.6105107104
 Ca         2.7835536619       -0.2642196969       13.6122847271
 Ca         0.2840101025        2.5524574768        3.1711477680
  C        -0.5443925191       -0.2243908807        4.2351438827
  C         2.4957670004        0.2443105126        9.8200350806
  C         1.5581398705        1.8678881006       15.8343731649
  C        -0.1770458288       -0.5427068909       13.5402604536
  C         1.9398746646       -0.1630180119        1.7088329224
  C         1.0447546588        2.0573055123        6.5642644107
  O         0.5490760742       -0.8106500086        4.1351496970
  O         3.7486176623        0.2562618937        9.4273247115
  O         2.1002824419        0.6902428497       15.6737735492
  O        -0.9047998819        0.9709757199        4.2992974755
  O         1.9208177822        1.3559125923       10.1505824000
  O         2.2221009166        2.9600781608       16.0518523535
  O         3.8163745635        1.9504259440        3.9311353607
  O         1.7995469882       -0.8433229962        9.7689541200
  O         0.2466807617        1.8911782611       15.8359925199
  O         2.8596929413       -2.4626532985       12.7535888260
  O         1.0534703466        0.7665126621        1.8283411299
  O        -0.3147384697        2.4905251912        6.8995482044
  O        -0.6869972417        3.7605841243       12.9787862497
  O         1.5639141149       -1.4274147127        1.4761416783
  O         1.1706900548        0.7001515003        6.8780219037
  O         0.6606513256        0.0886970003       12.7612993540
  O         3.1900767458        0.0509213165        1.6458519774
  O         1.9415832800        2.8551748531        7.3796645696
 Ca         3.7376577066       -1.5007170193        0.0793829085
 Ca         6.6314872282       -1.2425384021        5.7491713273
 Ca         5.8601907941        1.0535503044       11.0764753762
 Ca         3.2487012261       -2.1737066603        8.6657328831
 Ca         7.4829720010       -0.5742839133       14.3461341057
 Ca         5.2419351990        0.9597430643        2.2945499486
  C         3.2308702052       -3.2892316490        3.7428369404
  C         6.4672101107       -1.5658269236        9.1179088760
  C         4.9994583413        0.5744500162       15.2299969710
  C         4.1522845487       -2.5232701256       12.5410720435
  C         7.0484052285       -1.2306824993        0.5165085949
  C         4.7710112268        0.6124758176        6.7477901661
  O         5.5451298978       -3.8790160728        4.1877448795
  O         9.7821419619       -2.5427916719       10.2088937118
  O         7.9092451381        0.2060458662       16.3916737369
  O         4.3136724740       -0.6115537694        3.8394609740
  O         6.6516764298       -0.4600188681        9.7072673742
  O         5.2368636103        1.7374963601       14.7244751016
  O         8.2464530715       -1.0012723535        4.2300071032
  O         5.5792511735       -2.4209342095        9.4381317986
  O         4.6821196149        0.5041529101       16.4780276553
  O         7.7707303418       -3.9043407693       11.7539428256
  O         5.9703070709       -0.9338694238        1.1990721657
  O         3.9844314806        1.5575285794        6.5338306524
  O         4.0248374102        1.2562714788       12.2409636371
  O         6.6449645548       -4.9301555170        1.6436324382
  O         4.8009286541       -1.8679528200        6.8927956887
  O         4.8245199090       -1.6727576607       11.9328508389
  O         8.2062966889       -1.2568792238        1.0820322311
  O         6.0105856246        0.6185050450        6.9278570944
 Ca        -0.1777648810        3.9382192319       -0.4582117191
 Ca         3.3796583718        4.2449169602        6.0278118322
 Ca         2.9764043913        7.1111981105       11.4054235569
 Ca         0.5156977006        4.1203051554        8.3821062092
 Ca         3.4461473915        4.7316737475       14.0953222036
 Ca         2.1464223395        6.2344231117        2.7122439745
  C        -0.3652696752        5.6198030034        4.1281205321
  C         3.2166855526        4.1618878501       10.6572579360
  C         1.8116770876        6.4606340478       16.4224885609
  C        -0.1069796662        4.9202119927       13.1335663483
  C         3.0515563782        3.7212204421        1.5869584625
  C         2.4652364411        6.7841153325        7.9976477775
  O         1.3893981068        2.3091204115        5.2187916017
  O         4.3802615711        3.5988402325       10.5525627099
  O         2.8431117216        6.0545864563       15.7814993341
  O         0.1798915160        6.8617306896        3.9407456032
  O         4.0433121645        7.0683638818        9.4983093588
  O         2.5554869798       10.0242029052       15.6454405912
  O         3.4634890111        6.1763445589        4.5008116610
  O         2.3925780173        4.0656417191        9.6690978652
  O         0.6149630329        6.1585431185       16.1163481529
  O         2.8153116435        2.6417815585       13.4213641288
  O         0.9568315115        5.0003984300        1.3105398240
  O        -0.9565429639        8.0440078184        6.7118528535
  O         0.0260878077        8.1561358355       14.4749993022
  O         3.4849477495        2.5765925350        1.3984240946
  O         2.2096635479        5.6722958291        7.3616138462
  O         1.0143749860        5.0778066668       13.6656660671
  O         3.6724408760        4.8135502811        1.7298177317
  O         3.0979100320        7.7415007185        7.4203186579
 Ca         4.8242095127        2.8567473733       -0.4254226083
 Ca         7.4735862200        2.7434138856        6.1603857960
 Ca         6.0231865475        5.1979813389       11.5756526808
 Ca         3.8063375825        2.5034591174        8.6367560180
 Ca         7.3788642979        2.5140232055       13.8651136440
 Ca         5.8839709995        5.3032208778        2.7692400112
  C         4.8736740507        2.6148640025        4.2401833293
  C         8.0943454134        3.2107465808       10.0028575747
  C         6.6926808770        5.3274866628       15.6145121594
  C         3.9695446947        2.3813507435       12.8562833609
  C         7.4939738864        2.7067593528        1.5756911245
  C         5.9643557412        4.8955190715        7.1041064843
  O         6.0066759949        1.9990960235        4.3960699418
  O         9.3164557375        2.6694635297        9.9860786843
  O         7.7898406987        4.6169247289       15.6040776988
  O         4.8249205575        3.9228730017        4.3226424463
  O         7.9794559456        4.5130441707       10.1328661353
  O         6.7588169703        6.6185094421       15.7490993101
  O         7.6205295098        4.4020985829        4.3033187427
  O         7.0669742357        2.4821138311        9.8548331045
  O         5.5184636787        4.7604656409       15.4978334630
  O         7.4587181080        0.5804734328       12.4799116477
  O         6.2957532818        3.2974858231        1.3903666617
  O         5.2235394744        5.8731410963        6.8726717705
  O         4.5239560257        6.8673234652       13.1642046072
  O         7.5384083723        1.4947004781        1.9068295395
  O         5.4488323138        3.6595490510        7.2259404099
  O         4.9718199730        3.2427809410       12.9091405221
  O         8.5877604433        3.4253638538        1.4604059172
  O         7.2900518565        4.9655126480        7.1416095509
     120
 i =      258, E =     -2172.6980310553
 Ca         0.0958299176       -0.3908742858       -0.3231716739
 Ca         2.4371380760        0.2728837180        5.0488466689
 Ca         0.9634717842        2.5037639332       11.8625984615
 Ca        -0.2049788466        0.4413686250        8.6086638211
 Ca         2.7778261643       -0.2645942842       13.6064366799
 Ca         0.2678059927        2.5514333610        3.1685133123
  C        -0.5512063230       -0.2288681915        4.2360488462
  C         2.4952495536        0.2452157729        9.8200893154
  C         1.5654566405        1.8653665099       15.8361742419
  C        -0.1753639907       -0.5506435783       13.5485565338
  C         1.9348717499       -0.1680880177        1.7099764475
  C         1.0422794545        2.0580089827        6.5568161336
  O         0.5425827593       -0.8090829576        4.1352123999
  O         3.7483383990        0.2595273095        9.4267607255
  O         2.1023155439        0.6844200692       15.6742728434
  O        -0.9119433691        0.9671621035        4.3039005787
  O         1.9188935078        1.3561555991       10.1526305729
  O         2.2300359476        2.9588820042       16.0535040452
  O         3.8167229078        1.9516943412        3.9288482760
  O         1.7996013030       -0.8423092354        9.7680038811
  O         0.2537528910        1.8907161296       15.8373636252
  O         2.8596842528       -2.4638673795       12.7534650214
  O         1.0503986621        0.7626297223        1.8289171150
  O        -0.3152805484        2.4879434234        6.9001850928
  O        -0.6884923303        3.7591252748       12.9807869996
  O         1.5590481062       -1.4307603074        1.4688638832
  O         1.1705264391        0.7014116082        6.8753660422
  O         0.6627168125        0.0833928363       12.7670052690
  O         3.1870067187        0.0432216441        1.6547134174
  O         1.9416821407        2.8601491551        7.3716979169
 Ca         3.7376740455       -1.4944510004        0.0780389286
 Ca         6.6307441311       -1.2403082678        5.7479341177
 Ca         5.8595465065        1.0567863491       11.0714928844
 Ca         3.2479475530       -2.1733338507        8.6632535053
 Ca         7.4779700728       -0.5654436982       14.3501516700
 Ca         5.2414187326        0.9613346895        2.2903347615
  C         3.2265969567       -3.2859824993        3.7427326666
  C         6.4678943986       -1.5666416805        9.1176168672
  C         4.9941714780        0.5722720666       15.2363248848
  C         4.1528610185       -2.5235061280       12.5403621627
  C         7.0497562821       -1.2331642790        0.5191427264
  C         4.7682909135        0.6103395103        6.7454805061
  O         5.5372574818       -3.8835437576        4.1877743000
  O         9.7862602220       -2.5348755360       10.2113422246
  O         7.9062618454        0.2149879991       16.3976317161
  O         4.3204619257       -0.6101196968        3.8463203810
  O         6.6512599253       -0.4611636295        9.7073762852
  O         5.2353949080        1.7324154329       14.7247408592
  O         8.2491734908       -1.0076486747        4.2305950895
  O         5.5741004256       -2.4161911071        9.4334337800
  O         4.6857934920        0.5085911686       16.4879465368
  O         7.7749060225       -3.8962287010       11.7555621561
  O         5.9728508685       -0.9358673642        1.2022968604
  O         3.9818264007        1.5557176021        6.5309756738
  O         4.0259549622        1.2565634311       12.2443580617
  O         6.6454652471       -4.9387120265        1.6495370756
  O         4.7982042966       -1.8708126406        6.8883330866
  O         4.8252317826       -1.6709235874       11.9328557937
  O         8.2079172845       -1.2576982975        1.0836650765
  O         6.0070604597        0.6164896041        6.9293990643
 Ca        -0.1752786441        3.9368330946       -0.4588260712
 Ca         3.3792709819        4.2476117278        6.0229788004
 Ca         2.9801135348        7.1192282708       11.4034376675
 Ca         0.5145977767        4.1217630730        8.3801314912
 Ca         3.4452113744        4.7284095763       14.0925202107
 Ca         2.1464829068        6.2288425502        2.7091996494
  C        -0.3670508579        5.6213371258        4.1270466370
  C         3.2166635249        4.1661528017       10.6634579680
  C         1.8115912520        6.4627206441       16.4214396236
  C        -0.1070131516        4.9190781172       13.1345608071
  C         3.0523613529        3.7129331693        1.5870028487
  C         2.4657238041        6.7854171229        7.9976690338
  O         1.3837645262        2.3056053369        5.2126778111
  O         4.3788502953        3.5991731760       10.5502285290
  O         2.8414481282        6.0570589772       15.7775746914
  O         0.1828398418        6.8594893282        3.9406232642
  O         4.0458778107        7.0695709178        9.4932787659
  O         2.5572699571       10.0308911244       15.6486213166
  O         3.4654111378        6.1664270888        4.5016717820
  O         2.3921281075        4.0675449333        9.6746606604
  O         0.6147742912        6.1564564532       16.1184206303
  O         2.8117483736        2.6441883781       13.4175950559
  O         0.9580950674        4.9963404463        1.3117626390
  O        -0.9611646955        8.0409183234        6.7077491588
  O         0.0161596215        8.1507158892       14.4875989394
  O         3.4873024056        2.5696136373        1.3896366802
  O         2.2123970010        5.6748532550        7.3605656086
  O         1.0152000380        5.0769949389       13.6665139484
  O         3.6732219421        4.8063253596        1.7291492113
  O         3.0966747172        7.7450944124        7.4221427306
 Ca         4.8340070121        2.8677297838       -0.4271801782
 Ca         7.4724624798        2.7408156942        6.1591774770
 Ca         6.0297378764        5.1950584538       11.5711662071
 Ca         3.7998880261        2.5029826308        8.6363495738
 Ca         7.3762556324        2.5167993804       13.8631909481
 Ca         5.8792943919        5.3057581682        2.7720358673
  C         4.8756456083        2.6139788175        4.2395313864
  C         8.0997163590        3.2151436354       10.0036088695
  C         6.6978151878        5.3293335526       15.6093217610
  C         3.9674933242        2.3822061100       12.8581770531
  C         7.4965307891        2.7082297301        1.5763913006
  C         5.9640047663        4.8939262818        7.1065536363
  O         6.0093470381        1.9998294680        4.3942405597
  O         9.3203181096        2.6760124035        9.9872760138
  O         7.7913454062        4.6143323963       15.6035314314
  O         4.8273231170        3.9214114684        4.3227040731
  O         7.9844596748        4.5170404534       10.1317574246
  O         6.7671146101        6.6198582382       15.7426818046
  O         7.6199502658        4.4020524310        4.3012949859
  O         7.0743436882        2.4847535361        9.8543382365
  O         5.5230651513        4.7635776610       15.4858209844
  O         7.4518664268        0.5836684261       12.4802219459
  O         6.3012056999        3.3034516471        1.3889940371
  O         5.2286095856        5.8751438440        6.8717703420
  O         4.5274003993        6.8639166334       13.1639360171
  O         7.5377847066        1.4964345172        1.9095128624
  O         5.4444589410        3.6600436943        7.2268059680
  O         4.9673059496        3.2456799655       12.9106467417
  O         8.5912707137        3.4263166656        1.4651657168
  O         7.2899598305        4.9596458411        7.1462083292
     120
 i =      259, E =     -2172.7027588387
 Ca         0.0964491062       -0.3928606437       -0.3322404065
 Ca         2.4415316444        0.2777414057        5.0450488511
 Ca         0.9579927793        2.4907210903       11.8677396137
 Ca        -0.2010941755        0.4428933288        8.6064053667
 Ca         2.7724021449       -0.2644031072       13.6010896255
 Ca         0.2529528128        2.5498853631        3.1661240467
  C        -0.5575141562       -0.2328192802        4.2371337622
  C         2.4948645208        0.2464190974        9.8202626480
  C         1.5732043187        1.8632860442       15.8376563328
  C        -0.1728690799       -0.5568571607       13.5569237013
  C         1.9302128711       -0.1734736730        1.7102325473
  C         1.0398096169        2.0590804692        6.5485236302
  O         0.5363596982       -0.8081315056        4.1355316114
  O         3.7478087673        0.2623075334        9.4279290240
  O         2.1052923465        0.6789088838       15.6751052882
  O        -0.9183726674        0.9638669077        4.3087461108
  O         1.9174657850        1.3567250978       10.1539832607
  O         2.2377182106        2.9581521315       16.0544539066
  O         3.8168680691        1.9532433689        3.9271564282
  O         1.7992446374       -0.8406767643        9.7670519797
  O         0.2612645506        1.8903421385       15.8389711621
  O         2.8601122618       -2.4649723096       12.7531206101
  O         1.0470921048        0.7578557782        1.8289404577
  O        -0.3156774137        2.4852708774        6.9011685158
  O        -0.6897682091        3.7569665771       12.9827070981
  O         1.5543166510       -1.4334955793        1.4610745105
  O         1.1702181391        0.7033636246        6.8721681081
  O         0.6644009163        0.0789463221       12.7728156184
  O         3.1845854759        0.0360157371        1.6629959667
  O         1.9419538137        2.8650788531        7.3631637179
 Ca         3.7375630228       -1.4874964246        0.0761410387
 Ca         6.6296673897       -1.2379439342        5.7466708223
 Ca         5.8584183367        1.0591310692       11.0661682746
 Ca         3.2469877089       -2.1730875488        8.6615365528
 Ca         7.4716435601       -0.5568915145       14.3538863810
 Ca         5.2417006972        0.9630066813        2.2858951793
  C         3.2220967660       -3.2824073743        3.7435039488
  C         6.4688223804       -1.5680230812        9.1177617718
  C         4.9893801161        0.5700383764       15.2424976801
  C         4.1537603217       -2.5232105520       12.5390546049
  C         7.0509658786       -1.2357830652        0.5219455142
  C         4.7655605316        0.6079646915        6.7432272616
  O         5.5290270752       -3.8877763684        4.1876745269
  O         9.7897016223       -2.5281405624       10.2133123798
  O         7.9029712772        0.2239468645       16.4030099844
  O         4.3275688114       -0.6080349858        3.8538977282
  O         6.6507067683       -0.4626405263        9.7072290138
  O         5.2341920140        1.7268746358       14.7263273629
  O         8.2513009512       -1.0140673856        4.2309258866
  O         5.5680306489       -2.4115407915        9.4284783261
  O         4.6904219893        0.5126561835       16.4986348626
  O         7.7786288930       -3.8876799149       11.7572188671
  O         5.9756846268       -0.9381053543        1.2062348762
  O         3.9794561282        1.5531780439        6.5277099023
  O         4.0263875783        1.2565587627       12.2475209914
  O         6.6456810635       -4.9478197591        1.6556883747
  O         4.7948471645       -1.8747645166        6.8836874547
  O         4.8263548859       -1.6685851703       11.9335883804
  O         8.2098304432       -1.2582369374        1.0851991973
  O         6.0038017925        0.6145405857        6.9307694302
 Ca        -0.1731672801        3.9351591282       -0.4597405280
 Ca         3.3787203815        4.2503921455        6.0178300865
 Ca         2.9837926689        7.1274376108       11.4012730424
 Ca         0.5134378884        4.1230887936        8.3788239521
 Ca         3.4442551889        4.7249767126       14.0897271882
 Ca         2.1467072443        6.2231081184        2.7060641722
  C        -0.3686533013        5.6235674098        4.1263286664
  C         3.2166233374        4.1682562990       10.6660452859
  C         1.8114871221        6.4645622717       16.4201253998
  C        -0.1068307221        4.9171084286       13.1349620959
  C         3.0537637582        3.7047408917        1.5873821554
  C         2.4659977691        6.7871614620        7.9974654151
  O         1.3785608437        2.3028516664        5.2071837379
  O         4.3776057270        3.5995325647       10.5488300869
  O         2.8396814374        6.0592975600       15.7736109103
  O         0.1857108504        6.8577584368        3.9410830781
  O         4.0488408898        7.0706418565        9.4887665940
  O         2.5583195812       10.0376068043       15.6520000559
  O         3.4674360041        6.1576505560        4.5030513899
  O         2.3913446442        4.0690053036        9.6804148705
  O         0.6151534948        6.1539282741       16.1206449848
  O         2.8084425221        2.6463616335       13.4143609656
  O         0.9595551875        4.9912077928        1.3130789960
  O        -0.9659578841        8.0377132609        6.7040732443
  O         0.0050432995        8.1472431283       14.4995688720
  O         3.4906646657        2.5625887674        1.3824313368
  O         2.2152950746        5.6775369396        7.3597645506
  O         1.0164452071        5.0762566973       13.6673869487
  O         3.6744223009        4.7982394903        1.7287150289
  O         3.0956163102        7.7490675185        7.4240149944
 Ca         4.8441871940        2.8792509465       -0.4288040204
 Ca         7.4719507621        2.7376184441        6.1575441099
 Ca         6.0360525879        5.1919820222       11.5662260771
 Ca         3.7935018286        2.5030704757        8.6364207877
 Ca         7.3734672795        2.5199189537       13.8607133790
 Ca         5.8752719343        5.3087443013        2.7751400391
  C         4.8775321936        2.6131153409        4.2389963576
  C         8.1050167266        3.2196128635       10.0034542439
  C         6.7023745478        5.3313426880       15.6042600825
  C         3.9653102501        2.3830076349       12.8599745882
  C         7.4992691757        2.7099318530        1.5767466657
  C         5.9637304950        4.8931290992        7.1090291188
  O         6.0115653285        2.0003494941        4.3922617479
  O         9.3237382796        2.6819828458        9.9876510756
  O         7.7923817695        4.6116520182       15.6029972605
  O         4.8293859281        3.9198928533        4.3217519138
  O         7.9900158833        4.5213731106       10.1301863240
  O         6.7753143058        6.6217953913       15.7369776390
  O         7.6191844642        4.4010843503        4.2991730314
  O         7.0814574878        2.4876814441        9.8535225938
  O         5.5279658410        4.7663363484       15.4726887510
  O         7.4453215478        0.5875342600       12.4805798645
  O         6.3074099028        3.3094961828        1.3874966638
  O         5.2332095811        5.8765242342        6.8705946854
  O         4.5292042169        6.8582347820       13.1636773390
  O         7.5374475860        1.4981333206        1.9118182300
  O         5.4408723774        3.6611857709        7.2271073499
  O         4.9626885683        3.2482128219       12.9120475720
  O         8.5947276211        3.4276444305        1.4697170872
  O         7.2896138593        4.9548255825        7.1513615601
     120
 i =      260, E =     -2172.7072759107
 Ca         0.0965268573       -0.3946501174       -0.3414946122
 Ca         2.4460774583        0.2824333414        5.0408264796
 Ca         0.9525635442        2.4781865141       11.8725314230
 Ca        -0.1977985283        0.4436089993        8.6046150682
 Ca         2.7683660753       -0.2640736035       13.5968018047
 Ca         0.2373225480        2.5478445372        3.1626353179
  C        -0.5620678076       -0.2359954210        4.2383023013
  C         2.4948216063        0.2477600194        9.8202221707
  C         1.5816977462        1.8612947084       15.8392019265
  C        -0.1700937373       -0.5622723675       13.5646586735
  C         1.9263588089       -0.1789487925        1.7100547179
  C         1.0376865564        2.0600110229        6.5404013915
  O         0.5319121868       -0.8075583950        4.1357268150
  O         3.7472858258        0.2649026932        9.4292916567
  O         2.1094284869        0.6743497361       15.6757103037
  O        -0.9251082738        0.9604012955        4.3135560374
  O         1.9163604701        1.3575538358       10.1553449961
  O         2.2453017828        2.9567966309       16.0551040128
  O         3.8172062154        1.9549882726        3.9248781681
  O         1.7991349969       -0.8384405073        9.7664007085
  O         0.2695275947        1.8899520163       15.8405625997
  O         2.8609140039       -2.4659365987       12.7525158484
  O         1.0438681849        0.7525384500        1.8285271688
  O        -0.3158764041        2.4830507371        6.9020892641
  O        -0.6910405253        3.7543172137       12.9845167705
  O         1.5496159931       -1.4363936620        1.4536152391
  O         1.1712472070        0.7056476120        6.8691908661
  O         0.6658671488        0.0751715876       12.7782922068
  O         3.1827151423        0.0291286737        1.6712005833
  O         1.9417982355        2.8692809307        7.3551388388
 Ca         3.7372222624       -1.4805885991        0.0736835249
 Ca         6.6283083084       -1.2365609827        5.7452225823
 Ca         5.8566782574        1.0607862676       11.0610011915
 Ca         3.2461507006       -2.1724630251        8.6595706981
 Ca         7.4635527539       -0.5493730697       14.3575095736
 Ca         5.2419977013        0.9632929957        2.2819771624
  C         3.2179136926       -3.2782392839        3.7461915813
  C         6.4698475216       -1.5690534805        9.1178883562
  C         4.9848597365        0.5679089323       15.2496828809
  C         4.1545460020       -2.5233816742       12.5377485453
  C         7.0524722747       -1.2384741356        0.5250215363
  C         4.7625770403        0.6055002452        6.7408693394
  O         5.5226765716       -3.8914461032        4.1871873602
  O         9.7918627440       -2.5231213492       10.2152365239
  O         7.8995142568        0.2318867272       16.4073371319
  O         4.3341416555       -0.6047097752        3.8609394237
  O         6.6502187472       -0.4635832299        9.7074639428
  O         5.2336338156        1.7206674753       14.7295970109
  O         8.2518651719       -1.0205675352        4.2313828855
  O         5.5623351776       -2.4069242014        9.4232256412
  O         4.6953160213        0.5168612725       16.5105213409
  O         7.7834366483       -3.8796035017       11.7576380996
  O         5.9786017796       -0.9408862149        1.2103521776
  O         3.9769343075        1.5503488211        6.5233606152
  O         4.0272362589        1.2557854416       12.2515234831
  O         6.6452052818       -4.9563680707        1.6619658900
  O         4.7921310007       -1.8785099677        6.8788476149
  O         4.8276174676       -1.6670333917       11.9338811670
  O         8.2120270499       -1.2588592495        1.0862916172
  O         6.0000893984        0.6126058345        6.9322638649
 Ca        -0.1707956855        3.9332536237       -0.4602784379
 Ca         3.3778815048        4.2532836433        6.0121798602
 Ca         2.9868872480        7.1361167719       11.3995680509
 Ca         0.5126303810        4.1250132588        8.3778724793
 Ca         3.4422028060        4.7222804271       14.0864820631
 Ca         2.1468385437        6.2175799758        2.7032690450
  C        -0.3691808804        5.6256880463        4.1255733187
  C         3.2166379632        4.1728125845       10.6688403121
  C         1.8116834034        6.4655947873       16.4192924475
  C        -0.1068296525        4.9148884068       13.1354491935
  C         3.0550579655        3.6960832217        1.5874197816
  C         2.4665254584        6.7891529073        7.9972843601
  O         1.3729097707        2.3003291170        5.2015320707
  O         4.3766090532        3.6002998140       10.5468043548
  O         2.8379432015        6.0615823889       15.7692324844
  O         0.1885892654        6.8553646189        3.9408256395
  O         4.0513489800        7.0715000959        9.4852742252
  O         2.5592137330       10.0435549211       15.6553381285
  O         3.4693339056        6.1488343729        4.5045402733
  O         2.3901070988        4.0703950664        9.6856696481
  O         0.6161078961        6.1510807180       16.1230677729
  O         2.8053263858        2.6483974104       13.4103991084
  O         0.9611041832        4.9855251517        1.3146328692
  O        -0.9707757464        8.0346246834        6.7005483553
  O        -0.0057153529        8.1415885691       14.5130988762
  O         3.4945478014        2.5562377350        1.3765793519
  O         2.2180341933        5.6799214037        7.3589912033
  O         1.0162080369        5.0756831194       13.6682069341
  O         3.6758644268        4.7893290460        1.7289255746
  O         3.0944719004        7.7532628389        7.4256192022
 Ca         4.8544990030        2.8914151436       -0.4300833963
 Ca         7.4707553958        2.7346985987        6.1555364346
 Ca         6.0422737234        5.1887662444       11.5610987946
 Ca         3.7871148876        2.5028387423        8.6368518295
 Ca         7.3707557560        2.5236667489       13.8581606618
 Ca         5.8714221469        5.3118769665        2.7785362186
  C         4.8796254845        2.6125734275        4.2383206551
  C         8.1102134013        3.2241569972       10.0031087652
  C         6.7062981097        5.3332678318       15.5990617245
  C         3.9636124734        2.3838993592       12.8612874867
  C         7.5017491225        2.7117881483        1.5771642767
  C         5.9633773107        4.8920458234        7.1119322591
  O         6.0137977705        2.0002586347        4.3902492438
  O         9.3275653404        2.6878600418        9.9887676995
  O         7.7925545427        4.6087872139       15.6025030937
  O         4.8309422209        3.9189005380        4.3196972438
  O         7.9949913718        4.5258583857       10.1291690702
  O         6.7830460139        6.6233279388       15.7311540799
  O         7.6182061037        4.4002939338        4.2966070479
  O         7.0876191992        2.4905566706        9.8525795336
  O         5.5327378092        4.7682943661       15.4592251215
  O         7.4390499128        0.5923528489       12.4817141308
  O         6.3137955685        3.3157857995        1.3858174638
  O         5.2373133482        5.8774640405        6.8694597311
  O         4.5293333987        6.8513003818       13.1639539413
  O         7.5368120227        1.4998839860        1.9140784690
  O         5.4366913114        3.6622658301        7.2269416333
  O         4.9583246606        3.2510132676       12.9134993404
  O         8.5982019786        3.4288735871        1.4742261854
  O         7.2892570305        4.9494468605        7.1571894004
     120
 i =      261, E =     -2172.7117906478
 Ca         0.0961208822       -0.3962776182       -0.3508054363
 Ca         2.4502967116        0.2872451344        5.0366950252
 Ca         0.9467880156        2.4643868477       11.8774195712
 Ca        -0.1942528921        0.4440156656        8.6025319925
 Ca         2.7650875741       -0.2639455498       13.5929701647
 Ca         0.2234372785        2.5446259763        3.1594518253
  C        -0.5665808715       -0.2386936564        4.2395299747
  C         2.4947370554        0.2493755710        9.8200962299
  C         1.5905449022        1.8590888421       15.8409227828
  C        -0.1675127402       -0.5666381540       13.5723486515
  C         1.9226580042       -0.1844704608        1.7092285779
  C         1.0353995621        2.0607709590        6.5327061980
  O         0.5280681801       -0.8075191839        4.1359837351
  O         3.7468625425        0.2672776493        9.4312513873
  O         2.1140921707        0.6702158468       15.6762015078
  O        -0.9315045027        0.9572468225        4.3179619747
  O         1.9152014203        1.3591484907       10.1559715419
  O         2.2523428545        2.9556626011       16.0551062208
  O         3.8174670215        1.9565804797        3.9233377124
  O         1.7988056065       -0.8357342665        9.7659034074
  O         0.2779312344        1.8890036100       15.8422328231
  O         2.8623907772       -2.4666887161       12.7515986337
  O         1.0399139624        0.7467113884        1.8278821874
  O        -0.3165067809        2.4811595237        6.9033538063
  O        -0.6917696033        3.7510454410       12.9865492956
  O         1.5448504357       -1.4392971953        1.4460488307
  O         1.1720169295        0.7082732297        6.8658673320
  O         0.6664881563        0.0721085591       12.7838495492
  O         3.1809473944        0.0228171607        1.6788747843
  O         1.9409985478        2.8733971674        7.3473143639
 Ca         3.7365569374       -1.4731041132        0.0708152898
 Ca         6.6268887536       -1.2349078666        5.7440154096
 Ca         5.8543646609        1.0616097504       11.0554122947
 Ca         3.2452504327       -2.1717355896        8.6578858325
 Ca         7.4550272194       -0.5419742006       14.3609855719
 Ca         5.2420810434        0.9635256413        2.2779459974
  C         3.2137751458       -3.2743928807        3.7489070904
  C         6.4707024386       -1.5699755898        9.1174300216
  C         4.9799155795        0.5657844762       15.2572850922
  C         4.1558179794       -2.5236562144       12.5362699709
  C         7.0543342347       -1.2409107891        0.5283428564
  C         4.7591617835        0.6028552321        6.7382343021
  O         5.5172781748       -3.8943241945        4.1855708034
  O         9.7938126723       -2.5191908993       10.2161339815
  O         7.8952334755        0.2385782764       16.4115251893
  O         4.3405350959       -0.6009662420        3.8688126328
  O         6.6496538002       -0.4644338584        9.7076799290
  O         5.2331118965        1.7142112952       14.7334653660
  O         8.2522557243       -1.0268800026        4.2320530349
  O         5.5564053492       -2.4025224116        9.4175132814
  O         4.7001198751        0.5210510950       16.5219388582
  O         7.7883578714       -3.8712998214       11.7585197555
  O         5.9818339155       -0.9439414595        1.2154260314
  O         3.9744081660        1.5471683608        6.5185696068
  O         4.0276537405        1.2542682406       12.2559548528
  O         6.6446965870       -4.9648061427        1.6688065166
  O         4.7896432424       -1.8818935113        6.8736732327
  O         4.8290022589       -1.6653341468       11.9347015661
  O         8.2148188684       -1.2593536272        1.0872310914
  O         5.9959713287        0.6107537663        6.9335572506
 Ca        -0.1686283864        3.9313238123       -0.4607497139
 Ca         3.3768849730        4.2555023874        6.0064199319
 Ca         2.9906920338        7.1446126002       11.3975436263
 Ca         0.5118817015        4.1266569335        8.3774513022
 Ca         3.4401104668        4.7199087571       14.0835628815
 Ca         2.1469979037        6.2121321557        2.7005975928
  C        -0.3692130566        5.6285224531        4.1245193870
  C         3.2170070369        4.1778459489       10.6726991336
  C         1.8117942168        6.4661134844       16.4191305447
  C        -0.1067708910        4.9121148764       13.1357213685
  C         3.0564220558        3.6872962093        1.5880573210
  C         2.4674694095        6.7907579297        7.9972878998
  O         1.3676795395        2.2980630544        5.1963197016
  O         4.3758480916        3.6017416290       10.5452832747
  O         2.8356665500        6.0645400448       15.7640586747
  O         0.1919466107        6.8530649328        3.9409548025
  O         4.0543217690        7.0727432405        9.4819174089
  O         2.5607375108       10.0493066834       15.6594316089
  O         3.4710400450        6.1396867978        4.5064143308
  O         2.3885530384        4.0715165766        9.6911719976
  O         0.6170341273        6.1479941070       16.1263472859
  O         2.8023594965        2.6500551032       13.4064516150
  O         0.9628733969        4.9785164858        1.3162677911
  O        -0.9752653217        8.0319745254        6.6969918872
  O        -0.0161085816        8.1372753382       14.5265109991
  O         3.4997393089        2.5498750154        1.3720236960
  O         2.2209219933        5.6820615027        7.3577806165
  O         1.0156624107        5.0752049561       13.6693579088
  O         3.6767357214        4.7801626122        1.7286807482
  O         3.0929272330        7.7580565404        7.4273454403
 Ca         4.8643812648        2.9034797409       -0.4314638261
 Ca         7.4699929277        2.7315540483        6.1530890146
 Ca         6.0481921371        5.1855372550       11.5554434311
 Ca         3.7805439308        2.5027317512        8.6375767765
 Ca         7.3679557627        2.5276101223       13.8553786885
 Ca         5.8680120146        5.3150753481        2.7819090273
  C         4.8817609624        2.6120993206        4.2374891032
  C         8.1151459869        3.2288087040       10.0020761179
  C         6.7098677112        5.3355486103       15.5941525660
  C         3.9621216189        2.3844475032       12.8623056071
  C         7.5042749383        2.7138736939        1.5775197352
  C         5.9631001933        4.8914639535        7.1147505183
  O         6.0161469580        1.9999437631        4.3879889494
  O         9.3316807625        2.6936690916        9.9894743529
  O         7.7920105768        4.6060243751       15.6020720961
  O         4.8326399318        3.9179910239        4.3166357050
  O         7.9999738829        4.5304720054       10.1277684531
  O         6.7903587494        6.6247665432       15.7258303476
  O         7.6178665136        4.3993874982        4.2943764657
  O         7.0930618606        2.4935739245        9.8515619075
  O         5.5374639546        4.7700119010       15.4469083924
  O         7.4330896097        0.5981744431       12.4824376233
  O         6.3200387001        3.3220935652        1.3839545230
  O         5.2409936185        5.8782447149        6.8678833344
  O         4.5274682153        6.8419705119       13.1654213885
  O         7.5364202277        1.5016862861        1.9163966334
  O         5.4329877455        3.6636418376        7.2265331543
  O         4.9539491583        3.2535015583       12.9148836899
  O         8.6014616931        3.4303823989        1.4782907358
  O         7.2891137748        4.9451615573        7.1628098946
     120
 i =      262, E =     -2172.7159609959
 Ca         0.0955688197       -0.3978125841       -0.3601694309
 Ca         2.4538131131        0.2917412117        5.0320862783
 Ca         0.9408634960        2.4505096364       11.8823588632
 Ca        -0.1907349754        0.4444506024        8.6002843302
 Ca         2.7628907906       -0.2639145705       13.5897128781
 Ca         0.2101012310        2.5409557003        3.1565570213
  C        -0.5709017460       -0.2413570968        4.2407028016
  C         2.4944661770        0.2513005834        9.8198594309
  C         1.5982789345        1.8567177475       15.8434870592
  C        -0.1649737172       -0.5716143682       13.5803367744
  C         1.9188977337       -0.1898877937        1.7083031966
  C         1.0332337014        2.0622787109        6.5255337869
  O         0.5246359043       -0.8078385419        4.1362272977
  O         3.7463834462        0.2697359284        9.4328855422
  O         2.1190185305        0.6663137956       15.6765644195
  O        -0.9380563229        0.9538779034        4.3222433063
  O         1.9138153850        1.3612089260       10.1561648986
  O         2.2593186169        2.9543221858       16.0549932594
  O         3.8181805032        1.9580697459        3.9220585714
  O         1.7984511499       -0.8328979517        9.7655539056
  O         0.2865109977        1.8872563536       15.8439542352
  O         2.8642131548       -2.4675392110       12.7504594594
  O         1.0356293776        0.7409508715        1.8276487202
  O        -0.3176902638        2.4791786378        6.9045696808
  O        -0.6924425467        3.7478878903       12.9886957573
  O         1.5395012293       -1.4423798541        1.4383893187
  O         1.1731171761        0.7108373359        6.8625799048
  O         0.6657170382        0.0690659495       12.7891377377
  O         3.1789241889        0.0167723506        1.6863130050
  O         1.9394503491        2.8775691041        7.3396596103
 Ca         3.7356497967       -1.4657420351        0.0678638038
 Ca         6.6252471204       -1.2330768131        5.7431115879
 Ca         5.8516994210        1.0624304259       11.0496629452
 Ca         3.2442430801       -2.1711009057        8.6564984831
 Ca         7.4463691468       -0.5346893095       14.3642137383
 Ca         5.2419785365        0.9634962110        2.2738271242
  C         3.2093672223       -3.2711729743        3.7514834717
  C         6.4713152166       -1.5704019698        9.1165967380
  C         4.9749893390        0.5641775660       15.2656033727
  C         4.1572562251       -2.5240678449       12.5346326313
  C         7.0563517347       -1.2432965538        0.5316205329
  C         4.7554813958        0.6000390777        6.7355197493
  O         5.5116466785       -3.8959309165        4.1823805203
  O         9.7956290364       -2.5161703872       10.2164675371
  O         7.8900198643        0.2443610738       16.4155977477
  O         4.3469749431       -0.5967925748        3.8765151349
  O         6.6492765459       -0.4649491136        9.7080595670
  O         5.2322195727        1.7084156167       14.7371557839
  O         8.2524660343       -1.0339491570        4.2326843658
  O         5.5507291564       -2.3980307230        9.4116878663
  O         4.7053085419        0.5258673398       16.5329719133
  O         7.7933563902       -3.8624315475       11.7590594458
  O         5.9850532300       -0.9475958077        1.2211992587
  O         3.9718606616        1.5439651003        6.5139494232
  O         4.0279908166        1.2524815129       12.2605959785
  O         6.6442024412       -4.9731521455        1.6755801153
  O         4.7869951200       -1.8848796310        6.8684344434
  O         4.8301678005       -1.6632299976       11.9356437403
  O         8.2181723871       -1.2599597599        1.0877020761
  O         5.9913785360        0.6087785854        6.9346191361
 Ca        -0.1667361230        3.9293094105       -0.4615134385
 Ca         3.3757307183        4.2573168822        6.0009884776
 Ca         2.9948242256        7.1529338635       11.3956238508
 Ca         0.5116128689        4.1280272860        8.3771146374
 Ca         3.4378840298        4.7183088082       14.0807918678
 Ca         2.1475396791        6.2062994952        2.6982701796
  C        -0.3697244324        5.6325956258        4.1235353404
  C         3.2174894507        4.1825900134       10.6762897125
  C         1.8120174475        6.4663353350       16.4189863553
  C        -0.1066496730        4.9092426395       13.1360969239
  C         3.0574669442        3.6780681952        1.5886361040
  C         2.4687652182        6.7921150361        7.9974667127
  O         1.3623229449        2.2957873695        5.1914089934
  O         4.3753078650        3.6035216974       10.5442587969
  O         2.8333013357        6.0684770514       15.7586226206
  O         0.1960274236        6.8516404903        3.9408817369
  O         4.0575448129        7.0742628505        9.4788781273
  O         2.5621139663       10.0560716021       15.6637626156
  O         3.4725927527        6.1302457605        4.5076070039
  O         2.3870991488        4.0729689684        9.6965154182
  O         0.6179333946        6.1445327158       16.1303083203
  O         2.7992357381        2.6513534895       13.4025608016
  O         0.9649336604        4.9705163961        1.3178843210
  O        -0.9794417983        8.0298966652        6.6941816550
  O        -0.0265965310        8.1338753554       14.5395668727
  O         3.5050255296        2.5438657366        1.3675066794
  O         2.2234565456        5.6841644904        7.3562236788
  O         1.0148284975        5.0745573955       13.6711980200
  O         3.6771526933        4.7715881920        1.7277053747
  O         3.0912555397        7.7629349944        7.4290264817
 Ca         4.8743096423        2.9151698148       -0.4328728348
 Ca         7.4693019841        2.7284809282        6.1511592977
 Ca         6.0537358608        5.1823282300       11.5495961617
 Ca         3.7736912838        2.5029838454        8.6382825167
 Ca         7.3649639380        2.5316747725       13.8526784897
 Ca         5.8648016759        5.3185432537        2.7850398857
  C         4.8841229310        2.6117422417        4.2364512160
  C         8.1201643474        3.2336145654       10.0009062290
  C         6.7134957332        5.3378623529       15.5892651873
  C         3.9606264153        2.3847207619       12.8630149485
  C         7.5068019803        2.7161912151        1.5781487879
  C         5.9629236102        4.8907810676        7.1172701815
  O         6.0187402513        1.9993057436        4.3854344281
  O         9.3361622644        2.6994903701        9.9900916983
  O         7.7915399610        4.6033902852       15.6017144296
  O         4.8344427986        3.9171820987        4.3135007543
  O         8.0048831372        4.5353654894       10.1266519694
  O         6.7977060301        6.6261351697       15.7205159575
  O         7.6180775447        4.3984188094        4.2923196763
  O         7.0980808713        2.4967596361        9.8507037855
  O         5.5423471385        4.7720501369       15.4353584122
  O         7.4274267401        0.6043956021       12.4833480150
  O         6.3257704580        3.3282977733        1.3821521515
  O         5.2447084134        5.8791367086        6.8662899980
  O         4.5260407256        6.8322782615       13.1669946875
  O         7.5361913797        1.5036778430        1.9189297870
  O         5.4290464552        3.6648438695        7.2261820018
  O         4.9497817741        3.2556826185       12.9162475671
  O         8.6047702570        3.4321772742        1.4822031468
  O         7.2897801248        4.9410742306        7.1676274557
     120
 i =      263, E =     -2172.7198534757
 Ca         0.0945047354       -0.3995466202       -0.3695470772
 Ca         2.4566185988        0.2959922437        5.0278172463
 Ca         0.9344805374        2.4347708656       11.8876687774
 Ca        -0.1869009927        0.4447002644        8.5972490717
 Ca         2.7606969037       -0.2643136993       13.5866155075
 Ca         0.1991299124        2.5361417163        3.1542139160
  C        -0.5752878352       -0.2436242519        4.2420885050
  C         2.4942216828        0.2533521998        9.8198353162
  C         1.6057690112        1.8552737622       15.8448152124
  C        -0.1630885837       -0.5772386766       13.5873809391
  C         1.9153578331       -0.1951821735        1.7066294804
  C         1.0306648712        2.0643460231        6.5181941877
  O         0.5216741553       -0.8088554755        4.1368417666
  O         3.7458931835        0.2715611748        9.4360340561
  O         2.1242827191        0.6636433514       15.6770259742
  O        -0.9440017605        0.9505143507        4.3266707031
  O         1.9128263907        1.3641319607       10.1553330109
  O         2.2657054652        2.9536108382       16.0543382579
  O         3.8190453323        1.9592388906        3.9218606063
  O         1.7976089949       -0.8295930250        9.7652438781
  O         0.2948552337        1.8847929527       15.8460713853
  O         2.8662048480       -2.4681940848       12.7490679543
  O         1.0309818396        0.7345961176        1.8264249045
  O        -0.3190175285        2.4776407120        6.9062938634
  O        -0.6928200035        3.7442621801       12.9907441107
  O         1.5345911162       -1.4450749388        1.4297863209
  O         1.1734309131        0.7137189497        6.8592220095
  O         0.6648004984        0.0666137445       12.7946215466
  O         3.1767464108        0.0117309962        1.6929813139
  O         1.9376838390        2.8816467102        7.3317256577
 Ca         3.7345665388       -1.4583620522        0.0644608410
 Ca         6.6233919377       -1.2303784067        5.7425421214
 Ca         5.8484719253        1.0627784864       11.0433331688
 Ca         3.2427553402       -2.1701590917        8.6552919908
 Ca         7.4376689375       -0.5269232558       14.3673118780
 Ca         5.2417460505        0.9642243471        2.2692400587
  C         3.2048221230       -3.2679110054        3.7532468852
  C         6.4712615216       -1.5709292471        9.1151867778
  C         4.9694086951        0.5633079381       15.2736309463
  C         4.1588946174       -2.5244864448       12.5332279798
  C         7.0581914444       -1.2453421982        0.5346606678
  C         4.7520369170        0.5971063775        6.7329010559
  O         5.5037633506       -3.8986278010        4.1771673023
  O         9.7979337943       -2.5138327500       10.2156388758
  O         7.8841528683        0.2503691612       16.4206851837
  O         4.3542779839       -0.5919918503        3.8851632299
  O         6.6484848960       -0.4653238330        9.7080093111
  O         5.2308255602        1.7032888645       14.7404504149
  O         8.2529673917       -1.0407965476        4.2336980216
  O         5.5445572583       -2.3934978788        9.4057270561
  O         4.7107162174        0.5310675178       16.5430054395
  O         7.7988915635       -3.8540229690       11.7599385697
  O         5.9881171543       -0.9515040580        1.2277468356
  O         3.9693378615        1.5408019224        6.5099941276
  O         4.0280504509        1.2505688079       12.2647980246
  O         6.6441020759       -4.9814676083        1.6825701868
  O         4.7839904326       -1.8883848313        6.8629824951
  O         4.8321913065       -1.6601044900       11.9391450119
  O         8.2218354552       -1.2605363096        1.0881320218
  O         5.9869009262        0.6069813171        6.9358789834
 Ca        -0.1652183448        3.9269682854       -0.4623212935
 Ca         3.3748689677        4.2586973630        5.9957091742
 Ca         3.0003165636        7.1608148068       11.3931697996
 Ca         0.5110967239        4.1290281652        8.3775464373
 Ca         3.4361290406        4.7169302755       14.0787762423
 Ca         2.1480292512        6.2001839361        2.6963383737
  C        -0.3704131040        5.6345586636        4.1226652720
  C         3.2171463380        4.1863396084       10.6801878518
  C         1.8119014553        6.4662665889       16.4193507487
  C        -0.1062374278        4.9059059428       13.1358536228
  C         3.0588648207        3.6685299666        1.5897464303
  C         2.4703894961        6.7930327686        7.9979792441
  O         1.3574138810        2.2937789624        5.1856652415
  O         4.3745493915        3.6056316727       10.5445586565
  O         2.8310082081        6.0734545308       15.7530978507
  O         0.1994415728        6.8503243160        3.9417212710
  O         4.0616191087        7.0762843695        9.4753411505
  O         2.5627566716       10.0633744128       15.6676265973
  O         3.4741574162        6.1222549759        4.5078136065
  O         2.3850647444        4.0739722985        9.7019248405
  O         0.6185756356        6.1404942508       16.1350004232
  O         2.7965329329        2.6524485762       13.3991693214
  O         0.9677312198        4.9611683387        1.3198181331
  O        -0.9829469466        8.0281466928        6.6915369340
  O        -0.0380648412        8.1324412272       14.5501455836
  O         3.5110964221        2.5384375137        1.3637505092
  O         2.2262966901        5.6859026305        7.3548358961
  O         1.0145149188        5.0740046833       13.6721245896
  O         3.6778977501        4.7635332761        1.7259544742
  O         3.0894118958        7.7678793045        7.4306380949
 Ca         4.8840724071        2.9262228246       -0.4342456249
 Ca         7.4696955949        2.7251782671        6.1482494787
 Ca         6.0588777089        5.1792126737       11.5433339114
 Ca         3.7669282784        2.5042986987        8.6388792674
 Ca         7.3614975206        2.5357994513       13.8499055304
 Ca         5.8624599738        5.3224722256        2.7884365540
  C         4.8866150324        2.6113353773        4.2354565168
  C         8.1247700445        3.2380388790        9.9988039364
  C         6.7168718458        5.3402639360       15.5844074867
  C         3.9588760557        2.3847198927       12.8635976461
  C         7.5093793701        2.7185984137        1.5787506644
  C         5.9631611714        4.8908135766        7.1192240947
  O         6.0210737188        1.9983795590        4.3827647279
  O         9.3404198729        2.7048484150        9.9895224781
  O         7.7908781684        4.6009902416       15.6013720120
  O         4.8364668460        3.9159863743        4.3097394082
  O         8.0097703511        4.5397857904       10.1248192383
  O         6.8042267435        6.6274633026       15.7154241117
  O         7.6186376681        4.3975498920        4.2908221452
  O         7.1024164207        2.5000205437        9.8496941160
  O         5.5473170790        4.7743032502       15.4237388892
  O         7.4218098276        0.6106160039       12.4839594868
  O         6.3312037987        3.3343627337        1.3805317499
  O         5.2479513849        5.8804085616        6.8646754089
  O         4.5245574570        6.8227522830       13.1685423967
  O         7.5361526481        1.5055494031        1.9213084217
  O         5.4259004203        3.6665082295        7.2257098598
  O         4.9462808086        3.2574495053       12.9174141349
  O         8.6081496815        3.4337397103        1.4856401526
  O         7.2916181198        4.9391005360        7.1715617832
     120
 i =      264, E =     -2172.7236674467
 Ca         0.0931746473       -0.4014673770       -0.3789438632
 Ca         2.4586166509        0.2995534250        5.0230856313
 Ca         0.9276903539        2.4186525947       11.8932510413
 Ca        -0.1834666962        0.4448060553        8.5938661578
 Ca         2.7591607289       -0.2649283885       13.5841501455
 Ca         0.1888055889        2.5307473024        3.1519321972
  C        -0.5788212135       -0.2456113205        4.2435402655
  C         2.4940258174        0.2558764874        9.8199774642
  C         1.6142916064        1.8539722041       15.8459344706
  C        -0.1614782623       -0.5833944256       13.5936138508
  C         1.9118712633       -0.2003010292        1.7044966509
  C         1.0281589523        2.0663308567        6.5113960365
  O         0.5194681702       -0.8103066726        4.1378326869
  O         3.7453032876        0.2730013077        9.4400395301
  O         2.1297914740        0.6619182711       15.6773451301
  O        -0.9498004526        0.9469260772        4.3313384122
  O         1.9118966857        1.3674443045       10.1541449988
  O         2.2718075998        2.9531474944       16.0533825931
  O         3.8203121161        1.9602811984        3.9221851812
  O         1.7966392139       -0.8258655711        9.7649567871
  O         0.3029513645        1.8823034207       15.8485431059
  O         2.8682141341       -2.4690567950       12.7474777646
  O         1.0264045327        0.7282954410        1.8249190511
  O        -0.3204384805        2.4764678036        6.9080734549
  O        -0.6933434224        3.7407292347       12.9925545754
  O         1.5297576284       -1.4472089136        1.4203165169
  O         1.1741808342        0.7164813835        6.8564688910
  O         0.6632737485        0.0646108514       12.7999494964
  O         3.1734242404        0.0075889960        1.6987480622
  O         1.9357733356        2.8856310603        7.3233011154
 Ca         3.7332477735       -1.4511550389        0.0606508493
 Ca         6.6209970149       -1.2272949450        5.7421688131
 Ca         5.8447401595        1.0631830162       11.0370138482
 Ca         3.2407465663       -2.1689173915        8.6541502884
 Ca         7.4285550851       -0.5188767880       14.3703410954
 Ca         5.2415022748        0.9649574437        2.2644832516
  C         3.1999125660       -3.2647227668        3.7552329171
  C         6.4706452119       -1.5707919192        9.1138271244
  C         4.9638185451        0.5632834793       15.2817766160
  C         4.1606581044       -2.5248507555       12.5319963843
  C         7.0599410835       -1.2472771713        0.5373141434
  C         4.7485438572        0.5943696685        6.7304841737
  O         5.4951357005       -3.9037001788        4.1726641118
  O         9.8003460041       -2.5120218322       10.2142775563
  O         7.8791307572        0.2567649063       16.4263007713
  O         4.3620675013       -0.5864659544        3.8938999602
  O         6.6474853949       -0.4653379153        9.7073882993
  O         5.2289388494        1.6989656220       14.7432825639
  O         8.2532302169       -1.0477956769        4.2348374720
  O         5.5387420326       -2.3886163161        9.3997127538
  O         4.7161210379        0.5371905272       16.5525054046
  O         7.8044399921       -3.8451498973       11.7604730004
  O         5.9909395938       -0.9558889509        1.2342767228
  O         3.9666248212        1.5379080470        6.5065681555
  O         4.0280297014        1.2485895225       12.2682893340
  O         6.6435763508       -4.9894172636        1.6885517064
  O         4.7803611902       -1.8922694568        6.8575940671
  O         4.8343850792       -1.6563384475       11.9444748403
  O         8.2255289114       -1.2612116405        1.0881302966
  O         5.9826942364        0.6054072892        6.9371919658
 Ca        -0.1639774193        3.9240941131       -0.4633418316
 Ca         3.3743499625        4.2599899903        5.9906356338
 Ca         3.0065392242        7.1683481193       11.3907416223
 Ca         0.5107682579        4.1300161969        8.3783662967
 Ca         3.4343420209        4.7162697606       14.0770405872
 Ca         2.1487182223        6.1935419840        2.6947990617
  C        -0.3712034707        5.6358190804        4.1219823189
  C         3.2164226642        4.1897792723       10.6837197904
  C         1.8122162375        6.4658481409       16.4197855828
  C        -0.1057861445        4.9024313508       13.1354234213
  C         3.0603263074        3.6591551418        1.5906802672
  C         2.4723204507        6.7938171249        7.9986048886
  O         1.3528046139        2.2920960499        5.1792686404
  O         4.3735112859        3.6076422970       10.5457737407
  O         2.8290000324        6.0789211208       15.7482596989
  O         0.2024779037        6.8498232349        3.9427379900
  O         4.0659515721        7.0784962845        9.4717519463
  O         2.5630365808       10.0707849695       15.6710039051
  O         3.4761582313        6.1156668760        4.5071223407
  O         2.3827478625        4.0748936474        9.7068985101
  O         0.6189875435        6.1355448483       16.1401203888
  O         2.7939327403        2.6535605868       13.3961556588
  O         0.9709918664        4.9510024036        1.3219441138
  O        -0.9860391440        8.0266551093        6.6895377560
  O        -0.0510158942        8.1323885010       14.5580546649
  O         3.5174422699        2.5334725942        1.3605732394
  O         2.2289767730        5.6874636062        7.3540797700
  O         1.0141506250        5.0733835032       13.6727858008
  O         3.6787506694        4.7559115906        1.7234012155
  O         3.0875616676        7.7722327856        7.4320424492
 Ca         4.8939378448        2.9365855370       -0.4352972290
 Ca         7.4704923213        2.7222278863        6.1449812425
 Ca         6.0637737896        5.1760925134       11.5371511151
 Ca         3.7602855629        2.5064315295        8.6392385632
 Ca         7.3576393979        2.5402182789       13.8471551630
 Ca         5.8608529112        5.3270911563        2.7919363141
  C         4.8893580733        2.6109097905        4.2344012002
  C         8.1291994937        3.2422791126        9.9962917150
  C         6.7201201997        5.3423440609       15.5792779452
  C         3.9571294501        2.3845524252       12.8637939771
  C         7.5119041447        2.7209665127        1.5796008820
  C         5.9638943294        4.8911439750        7.1207470542
  O         6.0233803102        1.9969275145        4.3802813362
  O         9.3444844450        2.7096009535        9.9885245048
  O         7.7905149485        4.5987715844       15.6009097288
  O         4.8384577786        3.9146338893        4.3060518760
  O         8.0149710237        4.5443488449       10.1233331949
  O         6.8101148492        6.6290248143       15.7101539513
  O         7.6189748833        4.3965165677        4.2895285682
  O         7.1065004067        2.5036999761        9.8486514594
  O         5.5520609063        4.7762284907       15.4112341492
  O         7.4166022271        0.6164852595       12.4847782999
  O         6.3363300039        3.3403181553        1.3792107834
  O         5.2509828223        5.8819791038        6.8633491465
  O         4.5232114578        6.8143413815       13.1701791335
  O         7.5361655933        1.5074630769        1.9236846494
  O         5.4228713367        3.6682201149        7.2253202304
  O         4.9434453853        3.2588464745       12.9183896570
  O         8.6117981526        3.4350572537        1.4888246919
  O         7.2951465933        4.9375457705        7.1757197376
     120
 i =      265, E =     -2172.7276415458
 Ca         0.0919589906       -0.4033493339       -0.3886922734
 Ca         2.4597975671        0.3027817430        5.0174148096
 Ca         0.9205271781        2.4036933546       11.8988876989
 Ca        -0.1806306961        0.4449478853        8.5907625425
 Ca         2.7587525028       -0.2654251133       13.5826898720
 Ca         0.1769218035        2.5254348966        3.1492862540
  C        -0.5821478157       -0.2478685396        4.2449030187
  C         2.4940217365        0.2585655638        9.8199765617
  C         1.6229508055        1.8525457503       15.8473009070
  C        -0.1594542835       -0.5902500456       13.5999040510
  C         1.9082708011       -0.2052962752        1.7029534386
  C         1.0261226488        2.0681910703        6.5048985939
  O         0.5173836850       -0.8114858647        4.1386233405
  O         3.7450291897        0.2748845977        9.4429821142
  O         2.1357893477        0.6603186799       15.6774390195
  O        -0.9562397084        0.9430008230        4.3362078186
  O         1.9106814578        1.3702585985       10.1536089002
  O         2.2782498535        2.9520554061       16.0526601551
  O         3.8219697587        1.9614784648        3.9221308516
  O         1.7961917351       -0.8221124622        9.7648099124
  O         0.3111988468        1.8800926044       15.8510390543
  O         2.8703008265       -2.4699973164       12.7456669651
  O         1.0226607376        0.7226731829        1.8239092150
  O        -0.3221092066        2.4751857563        6.9093808033
  O        -0.6941225849        3.7377896410       12.9942627749
  O         1.5245896869       -1.4492134064        1.4105205624
  O         1.1765126026        0.7189458589        6.8543890484
  O         0.6613617497        0.0626562395       12.8052327440
  O         3.1683660148        0.0034324200        1.7050890359
  O         1.9337008808        2.8897995875        7.3141537591
 Ca         3.7317146589       -1.4446279025        0.0564423569
 Ca         6.6186186825       -1.2251194185        5.7418044238
 Ca         5.8408290689        1.0641684507       11.0310850882
 Ca         3.2389297809       -2.1676595335        8.6523287151
 Ca         7.4194596159       -0.5114539294       14.3733619658
 Ca         5.2409237138        0.9647601524        2.2598846946
  C         3.1948392038       -3.2601405455        3.7577394365
  C         6.4705134208       -1.5699344271        9.1129033327
  C         4.9586755415        0.5637345539       15.2907152298
  C         4.1626643765       -2.5254314580       12.5312206679
  C         7.0617552398       -1.2496111321        0.5398324176
  C         4.7446622420        0.5917314324        6.7283207239
  O         5.4875560588       -3.9091242569        4.1689071882
  O         9.8018366029       -2.5101839683       10.2136989460
  O         7.8748252690        0.2625942501       16.4313827343
  O         4.3693932251       -0.5805926712        3.9020314926
  O         6.6467557378       -0.4646970154        9.7069575589
  O         5.2271682569        1.6949542510       14.7457882563
  O         8.2530130397       -1.0548921331        4.2353844167
  O         5.5344162566       -2.3837524859        9.3940317892
  O         4.7211882608        0.5444180750       16.5624995698
  O         7.8095277326       -3.8354227801       11.7610318979
  O         5.9936269564       -0.9611952566        1.2402501667
  O         3.9640292016        1.5354552640        6.5032833220
  O         4.0289923796        1.2465152552       12.2721873976
  O         6.6417595211       -4.9970999126        1.6930816333
  O         4.7771046287       -1.8953919590        6.8519146817
  O         4.8363337723       -1.6538154391       11.9491673382
  O         8.2292630992       -1.2622696492        1.0872358678
  O         5.9782453457        0.6038629565        6.9385648584
 Ca        -0.1624827483        3.9210585806       -0.4641688476
 Ca         3.3739701778        4.2615340020        5.9858263949
 Ca         3.0121938527        7.1764403998       11.3890518396
 Ca         0.5108820898        4.1315070889        8.3791723219
 Ca         3.4316599121        4.7165282120       14.0751946436
 Ca         2.1497054385        6.1866547531        2.6932729389
  C        -0.3713076287        5.6365868867        4.1216255584
  C         3.2162080244        4.1934713192       10.6863509604
  C         1.8124365297        6.4658785231       16.4203665904
  C        -0.1056127549        4.8995188531       13.1352581626
  C         3.0611563757        3.6500465684        1.5907343056
  C         2.4740610932        6.7949639736        7.9991673587
  O         1.3477326212        2.2905583084        5.1729594422
  O         4.3724721431        3.6093150454       10.5469491016
  O         2.8274311821        6.0844931952       15.7438495211
  O         0.2053612717        6.8493740895        3.9432026728
  O         4.0689912332        7.0805016171        9.4688965076
  O         2.5633230789       10.0780985636       15.6742381866
  O         3.4780240170        6.1085194249        4.5056969279
  O         2.3805192894        4.0752639533        9.7110733141
  O         0.6195521014        6.1302923965       16.1453609887
  O         2.7912231694        2.6551072829       13.3925972207
  O         0.9743864655        4.9414384965        1.3235800684
  O        -0.9893403031        8.0255274388        6.6882402382
  O        -0.0654495403        8.1310181764       14.5680311815
  O         3.5235770101        2.5287093533        1.3571634813
  O         2.2307447808        5.6894335565        7.3536737569
  O         1.0124423555        5.0727999890       13.6736725243
  O         3.6790314586        4.7484550643        1.7208088234
  O         3.0860537107        7.7762443567        7.4332723107
 Ca         4.9040801723        2.9462682299       -0.4357804205
 Ca         7.4704080479        2.7198241465        6.1428453146
 Ca         6.0683549808        5.1728053713       11.5310502167
 Ca         3.7533786491        2.5085822278        8.6390922429
 Ca         7.3533720468        2.5448230037       13.8449837334
 Ca         5.8591282858        5.3318569731        2.7949603449
  C         4.8922287508        2.6105328438        4.2330936875
  C         8.1336652297        3.2465172195        9.9943015943
  C         6.7230683752        5.3439082962       15.5735788125
  C         3.9557979664        2.3846885249       12.8636912713
  C         7.5142193134        2.7235562685        1.5809782308
  C         5.9647144398        4.8905724910        7.1223327454
  O         6.0256885160        1.9948845023        4.3778125910
  O         9.3486773549        2.7141224897        9.9889426055
  O         7.7900375241        4.5959816302       15.6001857870
  O         4.8403352707        3.9135643697        4.3030677464
  O         8.0200412388        4.5485849477       10.1233901191
  O         6.8162298272        6.6303331978       15.7042125945
  O         7.6186536606        4.3953931362        4.2880973092
  O         7.1104378740        2.5076204802        9.8475285759
  O         5.5563429571        4.7777631912       15.3981073774
  O         7.4117994034        0.6219658710       12.4862096210
  O         6.3412479487        3.3464798867        1.3783725642
  O         5.2542044843        5.8831565288        6.8621604601
  O         4.5223546067        6.8070933456       13.1713797679
  O         7.5357967661        1.5095155214        1.9264483283
  O         5.4191533203        3.6692172086        7.2249622702
  O         4.9412821721        3.2604117798       12.9193777439
  O         8.6158361014        3.4359835822        1.4921224544
  O         7.2990167789        4.9339066859        7.1807000396
     120
 i =      266, E =     -2172.7316556435
 Ca         0.0905830735       -0.4051883651       -0.3985291013
 Ca         2.4602365232        0.3054321266        5.0114853126
 Ca         0.9132335572        2.3888887197       11.9044233657
 Ca        -0.1782063512        0.4448213073        8.5874195894
 Ca         2.7593660535       -0.2657078940       13.5823570076
 Ca         0.1653852987        2.5196798277        3.1464867879
  C        -0.5848324535       -0.2502720330        4.2462605347
  C         2.4942090711        0.2614029272        9.8199866840
  C         1.6315234364        1.8513940641       15.8485378652
  C        -0.1572726639       -0.5970119021       13.6061588937
  C         1.9045647549       -0.2100635851        1.7012158334
  C         1.0244303392        2.0701882713        6.4988654157
  O         0.5157811982       -0.8126167924        4.1393783665
  O         3.7450691690        0.2760973730        9.4458401467
  O         2.1424111489        0.6595858806       15.6771914165
  O        -0.9625543371        0.9388706301        4.3412278913
  O         1.9093241952        1.3731283707       10.1527866013
  O         2.2845273995        2.9508078882       16.0511032130
  O         3.8239208267        1.9627871133        3.9219176353
  O         1.7959966345       -0.8181819392        9.7647751308
  O         0.3192519891        1.8782244620       15.8536151099
  O         2.8726015345       -2.4710050291       12.7437390493
  O         1.0192880290        0.7174759413        1.8226632447
  O        -0.3238748302        2.4741224184        6.9105136641
  O        -0.6949763939        3.7351211089       12.9957051336
  O         1.5195837321       -1.4511313653        1.3999476229
  O         1.1796934725        0.7214781961        6.8527534965
  O         0.6591813214        0.0609372960       12.8106247537
  O         3.1631746308       -0.0014699075        1.7123442662
  O         1.9315421181        2.8940842533        7.3045865018
 Ca         3.7299525269       -1.4385428676        0.0518700309
 Ca         6.6159891451       -1.2233145723        5.7416484660
 Ca         5.8365227165        1.0652378232       11.0251450415
 Ca         3.2370588883       -2.1662808172        8.6504025177
 Ca         7.4102052661       -0.5046226859       14.3761637446
 Ca         5.2403391335        0.9641262283        2.2553105561
  C         3.1897044938       -3.2550378137        3.7607060350
  C         6.4707484617       -1.5688642074        9.1122742209
  C         4.9535650852        0.5645330524       15.2997852145
  C         4.1647513971       -2.5259442897       12.5306689740
  C         7.0635965753       -1.2521777106        0.5423070547
  C         4.7411015987        0.5890650779        6.7266828615
  O         5.4801926463       -3.9147129117        4.1652406116
  O         9.8025432007       -2.5087358617       10.2129619954
  O         7.8707981409        0.2677575644       16.4360295485
  O         4.3764406815       -0.5740727617        3.9099967991
  O         6.6460776885       -0.4637821688        9.7067298702
  O         5.2250699634        1.6912584005       14.7483097674
  O         8.2526397662       -1.0620298845        4.2355027670
  O         5.5308430060       -2.3791556220        9.3888369433
  O         4.7265426896        0.5519182058       16.5730525729
  O         7.8148616325       -3.8248092189       11.7613316804
  O         5.9961536856       -0.9673436105        1.2462873152
  O         3.9615678978        1.5332659337        6.5003982425
  O         4.0302410938        1.2443994411       12.2762184837
  O         6.6390009200       -5.0057938612        1.6967352808
  O         4.7734078259       -1.8985572406        6.8461151751
  O         4.8384280352       -1.6513165965       11.9542382341
  O         8.2331046659       -1.2636362961        1.0856967402
  O         5.9742014567        0.6026747290        6.9396236201
 Ca        -0.1610654870        3.9177484715       -0.4650013826
 Ca         3.3736368268        4.2631256121        5.9813723447
 Ca         3.0176891789        7.1847805161       11.3876992254
 Ca         0.5112373756        4.1332391848        8.3802073336
 Ca         3.4285453121        4.7174871102       14.0736150805
 Ca         2.1508862836        6.1795370038        2.6920057162
  C        -0.3716617924        5.6373565013        4.1214410373
  C         3.2158724013        4.1970219982       10.6882686313
  C         1.8128551930        6.4659714279       16.4209885915
  C        -0.1053281183        4.8965842829       13.1347470372
  C         3.0616843264        3.6412310359        1.5903708379
  C         2.4756646291        6.7968513721        7.9997424181
  O         1.3424735082        2.2897258095        5.1663544182
  O         4.3709885431        3.6109153524       10.5484105783
  O         2.8263154336        6.0905288433       15.7400736739
  O         0.2077496130        6.8487715369        3.9437529951
  O         4.0715318313        7.0824477143        9.4666897663
  O         2.5632527609       10.0853738426       15.6774565809
  O         3.4793649872        6.1014755030        4.5037874689
  O         2.3780541371        4.0752053649        9.7149293487
  O         0.6200802381        6.1247492627       16.1505384865
  O         2.7887313411        2.6566107410       13.3887731620
  O         0.9778356349        4.9320462106        1.3248973588
  O        -0.9925134422        8.0246385624        6.6878109376
  O        -0.0781241064        8.1287939133       14.5793689155
  O         3.5300916292        2.5242884550        1.3540736839
  O         2.2318824149        5.6916635790        7.3536131880
  O         1.0101731282        5.0722022275       13.6739453190
  O         3.6787065951        4.7414358154        1.7189239841
  O         3.0848337186        7.7799553251        7.4340554782
 Ca         4.9143427233        2.9548057909       -0.4357881372
 Ca         7.4701818484        2.7176700665        6.1411675447
 Ca         6.0724180541        5.1693102101       11.5247257070
 Ca         3.7464846896        2.5114073069        8.6387101528
 Ca         7.3485625412        2.5496513649       13.8431692752
 Ca         5.8578256282        5.3370630704        2.7977173075
  C         4.8953146442        2.6101510753        4.2316725072
  C         8.1378550294        3.2505568589        9.9923567496
  C         6.7256397088        5.3451603583       15.5675443099
  C         3.9547010092        2.3850716803       12.8633849210
  C         7.5164027376        2.7261892824        1.5826133145
  C         5.9657730276        4.8899421434        7.1238755344
  O         6.0279774278        1.9923111529        4.3754839956
  O         9.3527028536        2.7183218791        9.9897361946
  O         7.7894325630        4.5931711005       15.5991771530
  O         4.8419780621        3.9125499002        4.3005772379
  O         8.0249103248        4.5530722057       10.1243685675
  O         6.8224951233        6.6317499615       15.6979747787
  O         7.6181265686        4.3941434889        4.2865885051
  O         7.1138615533        2.5117188938        9.8462532756
  O         5.5603642918        4.7788977804       15.3848834599
  O         7.4075317617        0.6271088745       12.4877985035
  O         6.3460800423        3.3526151406        1.3779520982
  O         5.2573122740        5.8841731674        6.8611586351
  O         4.5213898903        6.7998876382       13.1726257410
  O         7.5352848977        1.5115416038        1.9293008235
  O         5.4154183153        3.6700119776        7.2244107797
  O         4.9398725899        3.2620126585       12.9202719038
  O         8.6197025663        3.4367598817        1.4954372330
  O         7.3027487626        4.9292795746        7.1859440627
     120
 i =      267, E =     -2172.7361564819
 Ca         0.0875632545       -0.4065338901       -0.4080906458
 Ca         2.4602117134        0.3064694790        5.0069555003
 Ca         0.9063038443        2.3716572652       11.9102390401
 Ca        -0.1755131044        0.4429559029        8.5827265710
 Ca         2.7626392883       -0.2662620536       13.5836926030
 Ca         0.1602055921        2.5109595437        3.1433151104
  C        -0.5853978875       -0.2516452293        4.2482714742
  C         2.4944636957        0.2643033585        9.8202139621
  C         1.6390655745        1.8516928512       15.8489804882
  C        -0.1561518019       -0.6023812816       13.6114513324
  C         1.9014031931       -0.2144250607        1.6975231601
  C         1.0228978895        2.0734991481        6.4938125178
  O         0.5154975161       -0.8145324955        4.1407528035
  O         3.7457538412        0.2750373307        9.4517408681
  O         2.1519988147        0.6622489960       15.6767646462
  O        -0.9668830910        0.9355844288        4.3463499599
  O         1.9088875450        1.3768996027       10.1496510972
  O         2.2884916205        2.9514192434       16.0463015095
  O         3.8257782679        1.9638042709        3.9233956481
  O         1.7945844215       -0.8131073923        9.7648192759
  O         0.3263010302        1.8773476613       15.8567926235
  O         2.8756807442       -2.4714998990       12.7412147667
  O         1.0164041701        0.7120032899        1.8192084485
  O        -0.3262001623        2.4738544738        6.9124887922
  O        -0.6948853145        3.7316728732       12.9969217173
  O         1.5158812332       -1.4531186974        1.3867501824
  O         1.1829531702        0.7253199639        6.8503290082
  O         0.6564066122        0.0604628168       12.8165611806
  O         3.1592733261       -0.0045032439        1.7183224514
  O         1.9289156272        2.8983549410        7.2951290996
 Ca         3.7282959753       -1.4324321779        0.0461503936
 Ca         6.6134348494       -1.2216548892        5.7417495980
 Ca         5.8301331850        1.0642272520       11.0189856751
 Ca         3.2351363818       -2.1649003935        8.6493015600
 Ca         7.3995217667       -0.5000582204       14.3775576326
 Ca         5.2399164182        0.9623226142        2.2514005466
  C         3.1845324073       -3.2496431668        3.7649303618
  C         6.4708438766       -1.5680055918        9.1113478150
  C         4.9492091086        0.5665578896       15.3084850710
  C         4.1675338314       -2.5269767356       12.5304753861
  C         7.0655216881       -1.2550490254        0.5451318931
  C         4.7385280642        0.5863001840        6.7262816887
  O         5.4735888041       -3.9207995943        4.1609359823
  O         9.8023548746       -2.5094949616       10.2096845255
  O         7.8663336653        0.2713302246       16.4395495602
  O         4.3808735578       -0.5657991787        3.9197745221
  O         6.6449754514       -0.4629585434        9.7063386114
  O         5.2225441096        1.6891322596       14.7523720583
  O         8.2519632748       -1.0671280398        4.2354221505
  O         5.5290034950       -2.3756352615        9.3838161970
  O         4.7332670285        0.5581196463       16.5827376797
  O         7.8208547357       -3.8137334299       11.7619608634
  O         5.9985327750       -0.9749531059        1.2528204200
  O         3.9597453992        1.5311214105        6.4985091955
  O         4.0315026644        1.2420123153       12.2808020175
  O         6.6378454471       -5.0158576469        1.7013242860
  O         4.7696102751       -1.9014848294        6.8401416178
  O         4.8413724218       -1.6489116200       11.9614929765
  O         8.2368438300       -1.2657099045        1.0835394441
  O         5.9712367430        0.6023027189        6.9409831514
 Ca        -0.1604514603        3.9145571188       -0.4655803775
 Ca         3.3725425219        4.2638744819        5.9762825228
 Ca         3.0231169236        7.1925198977       11.3863432968
 Ca         0.5117477034        4.1348866408        8.3828334886
 Ca         3.4251315079        4.7187067449       14.0734259270
 Ca         2.1512809838        6.1733593456        2.6917882808
  C        -0.3715226001        5.6365992508        4.1209917101
  C         3.2153771567        4.2005079686       10.6899405272
  C         1.8128419741        6.4657713021       16.4221864378
  C        -0.1047222573        4.8931221349       13.1330463352
  C         3.0627665227        3.6339458489        1.5908156946
  C         2.4770469704        6.7987983662        8.0002956695
  O         1.3366056793        2.2914452956        5.1591929651
  O         4.3691027763        3.6127204106       10.5504367627
  O         2.8256209988        6.0983306298       15.7367327806
  O         0.2093313661        6.8476503102        3.9449165500
  O         4.0730155198        7.0842604039        9.4653692671
  O         2.5615528172       10.0921518819       15.6805216642
  O         3.4796287007        6.0969314121        4.5004219849
  O         2.3748638550        4.0742004691        9.7187150854
  O         0.6200235732        6.1187249431       16.1569897045
  O         2.7867855137        2.6578991141       13.3852570805
  O         0.9819612333        4.9215974153        1.3254546143
  O        -0.9947020390        8.0246445898        6.6895947187
  O        -0.0901077663        8.1274325686       14.5897511097
  O         3.5390546471        2.5210873461        1.3534426763
  O         2.2328927110        5.6936668641        7.3536872656
  O         1.0070272499        5.0723378948       13.6729576400
  O         3.6770910715        4.7350938252        1.7179521504
  O         3.0827323681        7.7836351067        7.4343394222
 Ca         4.9233346611        2.9621042670       -0.4348107395
 Ca         7.4707665982        2.7147439632        6.1377027836
 Ca         6.0749842064        5.1658521032       11.5176686448
 Ca         3.7409209150        2.5156171041        8.6382795355
 Ca         7.3428648355        2.5546754310       13.8411977994
 Ca         5.8577509668        5.3425578725        2.8009594062
  C         4.8982937315        2.6095081822        4.2301224076
  C         8.1401187341        3.2532868528        9.9889904526
  C         6.7264207735        5.3457326982       15.5614668133
  C         3.9544838375        2.3855836041       12.8626941271
  C         7.5184006546        2.7291577688        1.5838467767
  C         5.9678368247        4.8907376586        7.1251127857
  O         6.0302815496        1.9896067883        4.3736173518
  O         9.3549981551        2.7205351025        9.9892153129
  O         7.7874116591        4.5901427407       15.5985261953
  O         4.8435148194        3.9115425743        4.2973928941
  O         8.0291134297        4.5573912011       10.1251026437
  O         6.8269901989        6.6332718759       15.6917493716
  O         7.6190279244        4.3923544012        4.2854459384
  O         7.1144904510        2.5157424722        9.8443464171
  O         5.5628942853        4.7785353639       15.3724174078
  O         7.4049086720        0.6327140677       12.4885665750
  O         6.3508332549        3.3586404893        1.3779413381
  O         5.2592126225        5.8848408952        6.8603336776
  O         4.5192739854        6.7911992250       13.1744770862
  O         7.5348448874        1.5137177574        1.9311116508
  O         5.4146806016        3.6713494004        7.2234128264
  O         4.9406451690        3.2623980919       12.9204643680
  O         8.6229607748        3.4374932426        1.4979934417
  O         7.3056910511        4.9272159766        7.1926679635
     120
 i =      268, E =     -2172.7404064600
 Ca         0.0855802541       -0.4081904934       -0.4176778178
 Ca         2.4584037006        0.3085009570        5.0008076963
 Ca         0.8980234040        2.3562325142       11.9157989455
 Ca        -0.1734022494        0.4426689020        8.5785316216
 Ca         2.7649816452       -0.2673671226       13.5849385175
 Ca         0.1511647815        2.5032929490        3.1405172680
  C        -0.5869497545       -0.2539368541        4.2501528547
  C         2.4945347538        0.2673701270        9.8203292000
  C         1.6463513910        1.8511631033       15.8497954677
  C        -0.1551054392       -0.6090706200       13.6167082904
  C         1.8971493675       -0.2187047441        1.6948641364
  C         1.0214075707        2.0756377102        6.4893703210
  O         0.5155371978       -0.8163092474        4.1418525406
  O         3.7465360012        0.2756874237        9.4559960832
  O         2.1603873404        0.6631343600       15.6761176157
  O        -0.9725029409        0.9313757633        4.3512746454
  O         1.9075765063        1.3802130613       10.1481432986
  O         2.2945497062        2.9510101095       16.0432338749
  O         3.8285298230        1.9649243171        3.9234594611
  O         1.7942990989       -0.8091119262        9.7646778265
  O         0.3337476836        1.8776106032       15.8605401426
  O         2.8780827051       -2.4727700439       12.7388855091
  O         1.0132053455        0.7070737883        1.8168611820
  O        -0.3286943426        2.4734734108        6.9136511463
  O        -0.6954989490        3.7291350325       12.9978874409
  O         1.5106089527       -1.4556787528        1.3752559276
  O         1.1862372510        0.7280899239        6.8483767286
  O         0.6536766284        0.0589756810       12.8216692107
  O         3.1556695192       -0.0082974712        1.7254853659
  O         1.9261247103        2.9021745596        7.2860982779
 Ca         3.7261509955       -1.4268701535        0.0408020702
 Ca         6.6107501297       -1.2195328292        5.7421428158
 Ca         5.8249637447        1.0651144422       11.0128797004
 Ca         3.2330553532       -2.1628247279        8.6472735436
 Ca         7.3902492058       -0.4938281186       14.3799566704
 Ca         5.2390093392        0.9612627244        2.2468240409
  C         3.1792970310       -3.2449226423        3.7682818776
  C         6.4710095258       -1.5662114825        9.1100198058
  C         4.9435728216        0.5683882451       15.3171581214
  C         4.1695644555       -2.5280090164       12.5304748391
  C         7.0673961059       -1.2573973661        0.5475635743
  C         4.7354352691        0.5842493162        6.7253266670
  O         5.4666826427       -3.9269415980        4.1568308812
  O         9.8030629746       -2.5082856002       10.2080953751
  O         7.8631943678        0.2758477510       16.4441887059
  O         4.3881673299       -0.5573738138        3.9297647075
  O         6.6442748300       -0.4615218978        9.7066331018
  O         5.2201141258        1.6864667236       14.7542626707
  O         8.2509824259       -1.0737907914        4.2351204144
  O         5.5278091034       -2.3719320210        9.3784245820
  O         4.7384593016        0.5652841890       16.5933383036
  O         7.8272912725       -3.8033423615       11.7618725965
  O         6.0011833310       -0.9821604094        1.2586937015
  O         3.9572362217        1.5292692375        6.4966283893
  O         4.0329051831        1.2402225235       12.2847077518
  O         6.6384482393       -5.0250536929        1.7064701689
  O         4.7652089709       -1.9043253618        6.8342127331
  O         4.8441299164       -1.6459607441       11.9683125356
  O         8.2406076933       -1.2676211692        1.0811208191
  O         5.9675232174        0.6017499958        6.9418812033
 Ca        -0.1595900329        3.9109717524       -0.4661933182
 Ca         3.3724975525        4.2646629703        5.9726487857
 Ca         3.0297952254        7.2005195465       11.3851451733
 Ca         0.5125208431        4.1364302515        8.3845112599
 Ca         3.4217391660        4.7209136637       14.0726004978
 Ca         2.1526580873        6.1660922539        2.6916168484
  C        -0.3723787997        5.6367533778        4.1207397180
  C         3.2141813949        4.2029334539       10.6913855166
  C         1.8126560425        6.4659805826       16.4227922531
  C        -0.1048796394        4.8903156129       13.1315363050
  C         3.0629550070        3.6257373871        1.5908262039
  C         2.4787123030        6.8008265358        8.0010947403
  O         1.3307071426        2.2909524797        5.1532601762
  O         4.3672603061        3.6145621310       10.5523058952
  O         2.8251768970        6.1057788574       15.7337056110
  O         0.2111529860        6.8455988631        3.9454126409
  O         4.0752405769        7.0865889247        9.4633599510
  O         2.5614741653       10.0991026603       15.6837796988
  O         3.4802086129        6.0915566372        4.4974966223
  O         2.3715721145        4.0725550659        9.7223269527
  O         0.6200027905        6.1132337088       16.1630187626
  O         2.7846008580        2.6587041632       13.3816690293
  O         0.9861726804        4.9100379319        1.3256530740
  O        -0.9979706255        8.0239939895        6.6901859086
  O        -0.1018938585        8.1251504711       14.6012523407
  O         3.5466635119        2.5166728999        1.3510546707
  O         2.2338318363        5.6958882091        7.3538210081
  O         1.0048750373        5.0721167440       13.6724615946
  O         3.6757252222        4.7275858581        1.7166029935
  O         3.0813900733        7.7871493121        7.4341903415
 Ca         4.9334256118        2.9690338310       -0.4344954733
 Ca         7.4709575950        2.7130319979        6.1359714796
 Ca         6.0777776397        5.1622986838       11.5108585495
 Ca         3.7339504056        2.5194431906        8.6374140546
 Ca         7.3370788738        2.5598988779       13.8399421335
 Ca         5.8572029419        5.3485599381        2.8034126196
  C         4.9020866561        2.6091349870        4.2286491937
  C         8.1436190633        3.2570508977        9.9870024909
  C         6.7286395923        5.3466052085       15.5548738175
  C         3.9534628765        2.3860523306       12.8621085091
  C         7.5202622253        2.7318643975        1.5860940716
  C         5.9696230115        4.8904276306        7.1262838870
  O         6.0330382617        1.9869653293        4.3716566778
  O         9.3587900804        2.7237359569        9.9897015793
  O         7.7868173981        4.5876629601       15.5973873341
  O         4.8450496140        3.9110117577        4.2961327026
  O         8.0337051469        4.5619399951       10.1259529485
  O         6.8326677643        6.6345067739       15.6852723313
  O         7.6195593455        4.3919668193        4.2846289370
  O         7.1171100846        2.5202488646        9.8434902762
  O         5.5653765557        4.7788708012       15.3603152911
  O         7.4023819014        0.6373759799       12.4886274894
  O         6.3553075189        3.3642148453        1.3779988274
  O         5.2620196548        5.8858847855        6.8598020029
  O         4.5184601340        6.7853088545       13.1771520977
  O         7.5340832494        1.5158730865        1.9342337488
  O         5.4121321719        3.6722831041        7.2227234117
  O         4.9402353828        3.2631441537       12.9209291265
  O         8.6260410247        3.4380636252        1.5007114081
  O         7.3087468561        4.9224681542        7.1980902252
     120
 i =      269, E =     -2172.7447085944
 Ca         0.0831370685       -0.4095829149       -0.4275554155
 Ca         2.4557993471        0.3099751291        4.9946928782
 Ca         0.8894545734        2.3408112326       11.9215903388
 Ca        -0.1710735290        0.4424165613        8.5739961905
 Ca         2.7688988875       -0.2690221836       13.5869349978
 Ca         0.1436033764        2.4948809357        3.1377079155
  C        -0.5883459390       -0.2560445789        4.2525915706
  C         2.4944278137        0.2703850158        9.8204353088
  C         1.6533506861        1.8511571296       15.8505636882
  C        -0.1548761073       -0.6158670373       13.6219878410
  C         1.8928003234       -0.2229667983        1.6921031604
  C         1.0198070869        2.0776900085        6.4856119164
  O         0.5155807868       -0.8184564279        4.1429517291
  O         3.7476475411        0.2759711504        9.4604891232
  O         2.1698364610        0.6643314951       15.6754414176
  O        -0.9778758563        0.9274662746        4.3563526657
  O         1.9062036183        1.3833263792       10.1461105410
  O         2.3006044969        2.9509899936       16.0398387203
  O         3.8316764594        1.9659765683        3.9238051607
  O         1.7936777015       -0.8053213988        9.7645343953
  O         0.3421760551        1.8774190550       15.8651307651
  O         2.8802174340       -2.4741263579       12.7360583762
  O         1.0099706331        0.7023543346        1.8149334975
  O        -0.3319671208        2.4730147348        6.9149771336
  O        -0.6960200643        3.7264092750       12.9989434943
  O         1.5050164322       -1.4578470365        1.3642114564
  O         1.1899987991        0.7308671623        6.8455343086
  O         0.6505033693        0.0575639034       12.8266812326
  O         3.1519936898       -0.0121303488        1.7325542289
  O         1.9225000627        2.9059629800        7.2776044360
 Ca         3.7239798650       -1.4214520089        0.0348686555
 Ca         6.6085804217       -1.2174946117        5.7425612025
 Ca         5.8193401619        1.0660679929       11.0073669411
 Ca         3.2312701769       -2.1609364314        8.6454481038
 Ca         7.3808629452       -0.4884548623       14.3818436695
 Ca         5.2379519624        0.9594825301        2.2423487737
  C         3.1741184709       -3.2399336706        3.7719336472
  C         6.4715135646       -1.5636366144        9.1087254422
  C         4.9385554935        0.5709829715       15.3262416276
  C         4.1716217272       -2.5296497289       12.5304935102
  C         7.0695315377       -1.2602864127        0.5501725162
  C         4.7319221640        0.5824688767        6.7247564742
  O         5.4604471566       -3.9325879166        4.1526996485
  O         9.8039170607       -2.5072823385       10.2060814619
  O         7.8603465335        0.2799744868       16.4478376124
  O         4.3961986027       -0.5509162803        3.9403279408
  O         6.6438121687       -0.4598444782        9.7065863993
  O         5.2177202951        1.6846529484       14.7565395598
  O         8.2494266477       -1.0799228730        4.2342062368
  O         5.5284903639       -2.3681609542        9.3719432839
  O         4.7439659198        0.5725230446       16.6032042063
  O         7.8334984396       -3.7935568726       11.7614932048
  O         6.0040762632       -0.9901189224        1.2642559991
  O         3.9548143237        1.5278820036        6.4954944602
  O         4.0346372094        1.2386681589       12.2889284154
  O         6.6406779336       -5.0337208332        1.7116748472
  O         4.7619771699       -1.9059003913        6.8281412828
  O         4.8470876701       -1.6442157314       11.9740810512
  O         8.2441777127       -1.2697454543        1.0784131348
  O         5.9637763867        0.6014877700        6.9429738598
 Ca        -0.1591057011        3.9077750449       -0.4668637118
 Ca         3.3724505398        4.2650058846        5.9694171291
 Ca         3.0363472586        7.2079694751       11.3844613888
 Ca         0.5138471859        4.1375234870        8.3865989540
 Ca         3.4180080801        4.7237308219       14.0719458721
 Ca         2.1543367691        6.1587724913        2.6918034221
  C        -0.3722839828        5.6362253988        4.1203858511
  C         3.2133399171        4.2050700120       10.6928192000
  C         1.8120684182        6.4664036614       16.4233386609
  C        -0.1056806298        4.8880043008       13.1303841082
  C         3.0632244924        3.6176359576        1.5906237238
  C         2.4802968070        6.8026082682        8.0015324958
  O         1.3234893298        2.2904789535        5.1484500217
  O         4.3662952976        3.6159944386       10.5537257417
  O         2.8242939586        6.1135500624       15.7306493154
  O         0.2124712831        6.8427684140        3.9454965894
  O         4.0760407811        7.0881865780        9.4614250216
  O         2.5614555011       10.1060121656       15.6866423102
  O         3.4801302959        6.0868827476        4.4938541800
  O         2.3683555318        4.0703363648        9.7253292040
  O         0.6193168120        6.1078452311       16.1696117193
  O         2.7826135874        2.6597460189       13.3776096419
  O         0.9914151238        4.8974701638        1.3258544963
  O        -1.0014211785        8.0236326457        6.6917540790
  O        -0.1154738794        8.1224674877       14.6127359727
  O         3.5542117699        2.5125012120        1.3489625127
  O         2.2342278265        5.6982479857        7.3537013743
  O         1.0017028850        5.0725828680       13.6728100546
  O         3.6749715672        4.7199290946        1.7144260540
  O         3.0798178305        7.7905806533        7.4337722100
 Ca         4.9430745371        2.9753026243       -0.4339289883
 Ca         7.4709756534        2.7113019571        6.1349447326
 Ca         6.0795715876        5.1589135789       11.5041154881
 Ca         3.7271141992        2.5232800003        8.6361717531
 Ca         7.3308453613        2.5650453430       13.8389316607
 Ca         5.8562935271        5.3544326623        2.8052065566
  C         4.9059602235        2.6089633169        4.2269336261
  C         8.1469458779        3.2606236886        9.9852303970
  C         6.7305586152        5.3468007005       15.5479000839
  C         3.9527705927        2.3865725467       12.8612214360
  C         7.5218457821        2.7348760220        1.5886667374
  C         5.9717301147        4.8900387881        7.1272245605
  O         6.0357209653        1.9842972152        4.3697661375
  O         9.3626521444        2.7268110699        9.9900054394
  O         7.7861507559        4.5849232541       15.5965193903
  O         4.8467378068        3.9108362065        4.2952871960
  O         8.0382571382        4.5662654497       10.1267709321
  O         6.8379429442        6.6351213775       15.6788497162
  O         7.6210741190        4.3919546081        4.2842889812
  O         7.1192822714        2.5248097439        9.8428160384
  O         5.5665104822        4.7784927896       15.3484127827
  O         7.4008852383        0.6425350348       12.4877467666
  O         6.3594442701        3.3694571997        1.3785411690
  O         5.2649824176        5.8864427137        6.8594756758
  O         4.5176555237        6.7799189164       13.1798773919
  O         7.5330719680        1.5185816421        1.9375068471
  O         5.4103809236        3.6728703541        7.2221092121
  O         4.9407407117        3.2630601632       12.9209665493
  O         8.6285537126        3.4386106914        1.5030847935
  O         7.3108037338        4.9175798962        7.2033109979
     120
 i =      270, E =     -2172.7488828839
 Ca         0.0806400856       -0.4109361538       -0.4374814300
 Ca         2.4529978803        0.3108867897        4.9882966653
 Ca         0.8809675707        2.3262338804       11.9273035174
 Ca        -0.1689974718        0.4423487782        8.5692083907
 Ca         2.7736041959       -0.2708510010       13.5890545186
 Ca         0.1357485535        2.4868138203        3.1348571070
  C        -0.5894959611       -0.2582813113        4.2555171484
  C         2.4939990404        0.2733659255        9.8206175102
  C         1.6611781941        1.8514731176       15.8514464597
  C        -0.1547766982       -0.6230842516       13.6279976242
  C         1.8879470131       -0.2269733191        1.6894268190
  C         1.0180618850        2.0791637355        6.4825495524
  O         0.5160019508       -0.8207856879        4.1441144511
  O         3.7485943003        0.2760988288        9.4648297186
  O         2.1792344604        0.6649831018       15.6747183928
  O        -0.9832960616        0.9231638431        4.3617388968
  O         1.9044728256        1.3864811249       10.1440526548
  O         2.3072570732        2.9510672320       16.0366418449
  O         3.8351572754        1.9669731318        3.9237098537
  O         1.7930851570       -0.8021570097        9.7641834475
  O         0.3505151796        1.8757604740       15.8697693083
  O         2.8818730356       -2.4762221746       12.7331449593
  O         1.0062506574        0.6980343517        1.8140577634
  O        -0.3356899320        2.4723077789        6.9159719623
  O        -0.6971787794        3.7242514156       12.9999680489
  O         1.4981254385       -1.4589761265        1.3539258245
  O         1.1941168532        0.7332563664        6.8426556611
  O         0.6462982888        0.0554363896       12.8307761437
  O         3.1481438451       -0.0164627529        1.7394245647
  O         1.9185840895        2.9100139601        7.2695813483
 Ca         3.7218488756       -1.4160508982        0.0290588114
 Ca         6.6062559683       -1.2151989790        5.7430538095
 Ca         5.8140132562        1.0677112378       11.0022659536
 Ca         3.2293667956       -2.1591680219        8.6440842930
 Ca         7.3713409740       -0.4830426018       14.3834733862
 Ca         5.2371585643        0.9570643163        2.2381615756
  C         3.1691040986       -3.2361079674        3.7762153535
  C         6.4721995876       -1.5603821363        9.1069646586
  C         4.9341453179        0.5737128554       15.3349655750
  C         4.1730233966       -2.5311317944       12.5297797973
  C         7.0712336273       -1.2633680908        0.5525745066
  C         4.7283519353        0.5809818148        6.7246566351
  O         5.4540327206       -3.9373041338        4.1490293390
  O         9.8053712776       -2.5062367814       10.2042805329
  O         7.8579281310        0.2843793553       16.4506081305
  O         4.4047010963       -0.5454356833        3.9495375085
  O         6.6438963477       -0.4578319145        9.7073786513
  O         5.2148324049        1.6832020144       14.7588398927
  O         8.2474993387       -1.0871162797        4.2332180090
  O         5.5280772009       -2.3646186509        9.3648298916
  O         4.7500315876        0.5801026586       16.6130844403
  O         7.8397651645       -3.7835689112       11.7598079727
  O         6.0073180123       -0.9977548255        1.2695556014
  O         3.9522522043        1.5268138760        6.4947104458
  O         4.0362803208        1.2375485529       12.2928942605
  O         6.6442633355       -5.0424281331        1.7166771036
  O         4.7584457796       -1.9072760596        6.8220984822
  O         4.8491688725       -1.6423004836       11.9789726068
  O         8.2471694162       -1.2719494203        1.0754377706
  O         5.9601960812        0.6014957020        6.9435415373
 Ca        -0.1591964840        3.9045530042       -0.4678880332
 Ca         3.3722075655        4.2653644748        5.9667326159
 Ca         3.0428501886        7.2154168640       11.3841942702
 Ca         0.5157999137        4.1383631518        8.3881842787
 Ca         3.4142523549        4.7270757593       14.0709407001
 Ca         2.1563444095        6.1508002205        2.6924238259
  C        -0.3734357491        5.6367078652        4.1203578027
  C         3.2127121541        4.2075015731       10.6935667638
  C         1.8117166451        6.4662353436       16.4234461219
  C        -0.1069298794        4.8858523327       13.1292688437
  C         3.0635638069        3.6099085648        1.5901358311
  C         2.4816943045        6.8046984013        8.0018916548
  O         1.3155193559        2.2898432600        5.1444614188
  O         4.3655019674        3.6170587731       10.5545464935
  O         2.8241880031        6.1209238968       15.7280529763
  O         0.2144662652        6.8408060422        3.9446784491
  O         4.0769497148        7.0893861320        9.4595243415
  O         2.5613041764       10.1133433758       15.6892339076
  O         3.4803830875        6.0826830342        4.4901071326
  O         2.3655369586        4.0689448520        9.7286885267
  O         0.6186414770        6.1026899431       16.1759942542
  O         2.7805050674        2.6609271521       13.3731709885
  O         0.9970151393        4.8852242458        1.3262108823
  O        -1.0054803441        8.0230606416        6.6943190213
  O        -0.1298450754        8.1204046398       14.6231370390
  O         3.5603545451        2.5080388991        1.3466014403
  O         2.2344228413        5.7006275756        7.3535132033
  O         0.9986300355        5.0730095014       13.6745136060
  O         3.6749753160        4.7127924160        1.7114336806
  O         3.0786766729        7.7936253753        7.4328165683
 Ca         4.9528382708        2.9810879843       -0.4333427059
 Ca         7.4708204907        2.7097550080        6.1347721874
 Ca         6.0809294715        5.1556619133       11.4976913486
 Ca         3.7203724484        2.5271385998        8.6345389557
 Ca         7.3245072448        2.5701845184       13.8379792457
 Ca         5.8550059281        5.3605210736        2.8066659377
  C         4.9103539689        2.6089591289        4.2252448293
  C         8.1505873919        3.2646351034        9.9842352509
  C         6.7329274509        5.3467290972       15.5406418232
  C         3.9519956003        2.3870782863       12.8601696797
  C         7.5233213875        2.7379854899        1.5915095709
  C         5.9737957805        4.8893558595        7.1280789856
  O         6.0385094386        1.9816561837        4.3682844980
  O         9.3667295786        2.7300467212        9.9898869681
  O         7.7864369728        4.5825532527       15.5958395930
  O         4.8485340835        3.9108278291        4.2952366343
  O         8.0434448091        4.5713237682       10.1276924496
  O         6.8435143637        6.6353199563       15.6722611095
  O         7.6232093820        4.3922111167        4.2839762425
  O         7.1219852004        2.5295632583        9.8426570379
  O         5.5680041595        4.7786707769       15.3357424009
  O         7.3995595864        0.6482539143       12.4868663251
  O         6.3632073114        3.3743592308        1.3792137027
  O         5.2688571012        5.8872685571        6.8596540172
  O         4.5173508845        6.7758865937       13.1827124844
  O         7.5322012176        1.5217639610        1.9410378037
  O         5.4085131788        3.6732572707        7.2216972561
  O         4.9411971979        3.2622954923       12.9209874179
  O         8.6306731531        3.4394624508        1.5055064036
  O         7.3127360885        4.9118754269        7.2081800696
     120
 i =      271, E =     -2172.7529611490
 Ca         0.0778114742       -0.4121531569       -0.4472809624
 Ca         2.4494887262        0.3117854917        4.9819257746
 Ca         0.8718313750        2.3114769075       11.9330746313
 Ca        -0.1670467891        0.4421891895        8.5639540284
 Ca         2.7787467262       -0.2732450605       13.5916868180
 Ca         0.1290295949        2.4779641819        3.1318418443
  C        -0.5904583830       -0.2607294382        4.2591792738
  C         2.4936782043        0.2761430328        9.8209614504
  C         1.6689438614        1.8539993318       15.8523603395
  C        -0.1552456243       -0.6301329191       13.6332968608
  C         1.8833112684       -0.2305967240        1.6868165208
  C         1.0162090467        2.0806829267        6.4800014530
  O         0.5164540754       -0.8231610881        4.1451409096
  O         3.7502565962        0.2763771753        9.4695200641
  O         2.1894936350        0.6662568920       15.6740063871
  O        -0.9886331607        0.9188304383        4.3670186541
  O         1.9028445101        1.3896101953       10.1418186836
  O         2.3140558666        2.9517557551       16.0333439783
  O         3.8384205060        1.9677456690        3.9237642188
  O         1.7925863290       -0.7991338048        9.7638146158
  O         0.3584459792        1.8730965714       15.8742799083
  O         2.8833004345       -2.4781447899       12.7297993881
  O         1.0022940047        0.6939601544        1.8130347015
  O        -0.3397484189        2.4718561732        6.9169722540
  O        -0.6980595407        3.7221477136       13.0009660133
  O         1.4905406226       -1.4601956789        1.3420027727
  O         1.1983098238        0.7355156103        6.8398980293
  O         0.6418996488        0.0532487009       12.8347344272
  O         3.1441958442       -0.0205980477        1.7463179746
  O         1.9144362987        2.9142154335        7.2616665170
 Ca         3.7196075524       -1.4110743488        0.0227654554
 Ca         6.6042721473       -1.2131382107        5.7434202758
 Ca         5.8083266709        1.0695005541       10.9973679632
 Ca         3.2277278913       -2.1570316419        8.6420766722
 Ca         7.3620159649       -0.4780937041       14.3848172682
 Ca         5.2359741559        0.9540402375        2.2343702442
  C         3.1644661495       -3.2307478777        3.7805570292
  C         6.4730563551       -1.5571526057        9.1054758155
  C         4.9298482894        0.5767168453       15.3433500132
  C         4.1746145915       -2.5326926580       12.5293838995
  C         7.0727391384       -1.2667442222        0.5547823200
  C         4.7248308176        0.5799458246        6.7251033073
  O         5.4483500218       -3.9421189466        4.1450520522
  O         9.8067833363       -2.5049431945       10.2023471012
  O         7.8555012854        0.2881529224       16.4526382981
  O         4.4133851884       -0.5402222013        3.9591151086
  O         6.6440418079       -0.4559985517        9.7082612095
  O         5.2119821154        1.6820544048       14.7608733792
  O         8.2452520430       -1.0937704476        4.2318710880
  O         5.5277157639       -2.3615192763        9.3577390393
  O         4.7551009314        0.5878026640       16.6214869613
  O         7.8454109700       -3.7736661847       11.7587586108
  O         6.0111581319       -1.0050098710        1.2748264017
  O         3.9498893781        1.5262100096        6.4944012949
  O         4.0387434378        1.2364496577       12.2973585204
  O         6.6486811692       -5.0512900575        1.7220897517
  O         4.7557194676       -1.9078120709        6.8151610055
  O         4.8517578925       -1.6411887138       11.9841377447
  O         8.2496207955       -1.2744838679        1.0719815030
  O         5.9567290189        0.6022361205        6.9440853110
 Ca        -0.1594868721        3.9014364563       -0.4682367777
 Ca         3.3722701821        4.2653609756        5.9643242674
 Ca         3.0497376572        7.2230575521       11.3842746094
 Ca         0.5176149705        4.1394690532        8.3901478166
 Ca         3.4100908335        4.7306808360       14.0703053689
 Ca         2.1579624445        6.1431096268        2.6932604309
  C        -0.3737154125        5.6358193565        4.1198454354
  C         3.2121102537        4.2097204087       10.6939540513
  C         1.8113892324        6.4664291189       16.4239963696
  C        -0.1082819576        4.8839183899       13.1276599777
  C         3.0644164144        3.6028018157        1.5895702934
  C         2.4828895381        6.8072274768        8.0018689819
  O         1.3074829301        2.2898305578        5.1409084101
  O         4.3647133257        3.6179735314       10.5550098240
  O         2.8243635606        6.1279874182       15.7255966221
  O         0.2161111837        6.8379806526        3.9438649117
  O         4.0768738646        7.0905375373        9.4575736867
  O         2.5609489081       10.1205652370       15.6914275372
  O         3.4805244310        6.0789329482        4.4857606681
  O         2.3617231335        4.0666781775        9.7323061008
  O         0.6179519036        6.0981508601       16.1820678998
  O         2.7786339789        2.6624595724       13.3683632113
  O         1.0027574757        4.8735697775        1.3261790472
  O        -1.0100179460        8.0220178813        6.6975116508
  O        -0.1447909651        8.1187847452       14.6342858918
  O         3.5655813846        2.5037467840        1.3443996570
  O         2.2345378871        5.7033715922        7.3536517699
  O         0.9949458040        5.0737568469       13.6756780609
  O         3.6752995199        4.7067542891        1.7080379495
  O         3.0776546431        7.7968075719        7.4315804419
 Ca         4.9623250885        2.9864119412       -0.4323199225
 Ca         7.4704561771        2.7084287979        6.1346315218
 Ca         6.0814712900        5.1523624445       11.4911160821
 Ca         3.7138272843        2.5309139716        8.6323630128
 Ca         7.3176940123        2.5753474783       13.8374955922
 Ca         5.8538433331        5.3664622074        2.8080561111
  C         4.9147107049        2.6088575829        4.2236482765
  C         8.1538699935        3.2683469074        9.9835826941
  C         6.7346297249        5.3462389778       15.5332654982
  C         3.9516153524        2.3879773209       12.8591766958
  C         7.5243434972        2.7413233095        1.5945353800
  C         5.9758502476        4.8883011012        7.1289426190
  O         6.0411219045        1.9788145823        4.3670472646
  O         9.3703053571        2.7327777525        9.9900111940
  O         7.7861684082        4.5800991669       15.5949555687
  O         4.8505240273        3.9108859128        4.2953506601
  O         8.0483489027        4.5753106691       10.1284559939
  O         6.8484964475        6.6348220529       15.6657158919
  O         7.6253769767        4.3922456067        4.2840408809
  O         7.1240566253        2.5340568865        9.8427523338
  O         5.5693266328        4.7792128657       15.3233421293
  O         7.3984720994        0.6546113894       12.4859509650
  O         6.3662397790        3.3789363974        1.3802204634
  O         5.2728284948        5.8879603473        6.8600479092
  O         4.5168465731        6.7725439140       13.1852645698
  O         7.5310979384        1.5253925322        1.9448023931
  O         5.4072319258        3.6733866739        7.2211966922
  O         4.9422993049        3.2610492558       12.9208875761
  O         8.6323601469        3.4401447187        1.5077981878
  O         7.3141002551        4.9061274928        7.2127983374
     120
 i =      272, E =     -2172.7569566036
 Ca         0.0749530272       -0.4133986518       -0.4569779925
 Ca         2.4455671430        0.3127871533        4.9754591041
 Ca         0.8623604725        2.2974969240       11.9384709301
 Ca        -0.1656793608        0.4424178504        8.5584531781
 Ca         2.7841637825       -0.2758465492       13.5947299584
 Ca         0.1223191151        2.4692788255        3.1293164644
  C        -0.5914579490       -0.2631398941        4.2628794018
  C         2.4933047909        0.2789512408        9.8213961616
  C         1.6731747631        1.8534374078       15.8527216180
  C        -0.1560120356       -0.6369204616       13.6391904244
  C         1.8783279328       -0.2339828682        1.6842494626
  C         1.0142415052        2.0817815731        6.4782874021
  O         0.5169854684       -0.8255059214        4.1461162906
  O         3.7518509465        0.2773805659        9.4738725232
  O         2.1993980937        0.6680539233       15.6733037044
  O        -0.9940536567        0.9143483426        4.3722644540
  O         1.9010312423        1.3929042537       10.1395899949
  O         2.3212164260        2.9523527326       16.0302720227
  O         3.8419097362        1.9682855208        3.9232135170
  O         1.7925583600       -0.7965635925        9.7632091317
  O         0.3660427946        1.8701284347       15.8787699211
  O         2.8843768797       -2.4805302217       12.7262232893
  O         0.9978599392        0.6901765994        1.8126820757
  O        -0.3440650647        2.4713482083        6.9175012616
  O        -0.6991769661        3.7205042114       13.0020020129
  O         1.4831459506       -1.4620888528        1.3287646247
  O         1.2026361497        0.7375767221        6.8376569125
  O         0.6364816561        0.0501683682       12.8382872254
  O         3.1399749729       -0.0249332369        1.7528588311
  O         1.9100205969        2.9185478544        7.2538996410
 Ca         3.7170607006       -1.4063025108        0.0164487743
 Ca         6.6022073060       -1.2107539024        5.7438806161
 Ca         5.8030102348        1.0719928222       10.9926870787
 Ca         3.2260509161       -2.1546174447        8.6398668040
 Ca         7.3531599340       -0.4728519222       14.3859913571
 Ca         5.2347207812        0.9505460208        2.2309212686
  C         3.1601605291       -3.2258358369        3.7851879610
  C         6.4738377377       -1.5534576565        9.1038929290
  C         4.9255765822        0.5800921478       15.3513140005
  C         4.1758167029       -2.5340461477       12.5286183749
  C         7.0738164578       -1.2700050221        0.5565615937
  C         4.7209896960        0.5792086113        6.7257750597
  O         5.4424209823       -3.9468446624        4.1408741734
  O         9.8083530425       -2.5033635722       10.2004872704
  O         7.8536309831        0.2920383816       16.4540151865
  O         4.4227508366       -0.5358241025        3.9682318335
  O         6.6446867131       -0.4541346532        9.7096647453
  O         5.2091272656        1.6811441361       14.7623220010
  O         8.2427503193       -1.1015651111        4.2305343975
  O         5.5271339606       -2.3585112918        9.3510633561
  O         4.7588337290        0.5971998250       16.6295961518
  O         7.8507095961       -3.7630704308       11.7572243273
  O         6.0155952736       -1.0115392384        1.2804774915
  O         3.9471371003        1.5260678175        6.4943207342
  O         4.0414526113        1.2352252864       12.3019211490
  O         6.6533116711       -5.0606299358        1.7275080871
  O         4.7525142126       -1.9081642326        6.8075609998
  O         4.8537059545       -1.6397322433       11.9891467886
  O         8.2515351555       -1.2771068672        1.0676506582
  O         5.9530786667        0.6030667993        6.9441191739
 Ca        -0.1603629979        3.8980739687       -0.4684215882
 Ca         3.3724971054        4.2649774240        5.9626776078
 Ca         3.0573208001        7.2310804203       11.3847484654
 Ca         0.5195184785        4.1404478807        8.3916957390
 Ca         3.4058096451        4.7348493503       14.0693486011
 Ca         2.1599854683        6.1350326803        2.6940778522
  C        -0.3747168564        5.6355545227        4.1194211854
  C         3.2116759464        4.2117125323       10.6938528285
  C         1.8114001880        6.4661293735       16.4244231666
  C        -0.1096790193        4.8820695864       13.1258529397
  C         3.0653637594        3.5964763367        1.5890048592
  C         2.4840297590        6.8102571610        8.0018769074
  O         1.2998702941        2.2897486675        5.1382177468
  O         4.3638308849        3.6187160429       10.5551877179
  O         2.8252115520        6.1344820783       15.7239109998
  O         0.2182683087        6.8352733413        3.9424881025
  O         4.0767102260        7.0915936053        9.4555783465
  O         2.5607619631       10.1281296045       15.6932719367
  O         3.4806828790        6.0750472795        4.4811131744
  O         2.3576310040        4.0647756211        9.7366782082
  O         0.6174023537        6.0942728475       16.1873974313
  O         2.7767076634        2.6639302871       13.3633281683
  O         1.0077756304        4.8619158962        1.3259477087
  O        -1.0151464164        8.0205692932        6.7012431459
  O        -0.1588065423        8.1184576024       14.6461331426
  O         3.5687792331        2.4992109546        1.3415909666
  O         2.2346995189        5.7063956783        7.3536471238
  O         0.9911050642        5.0739332301       13.6771716424
  O         3.6758967785        4.7018044887        1.7042163547
  O         3.0770219439        7.7997829419        7.4300725729
 Ca         4.9719943537        2.9912801366       -0.4312239982
 Ca         7.4699641206        2.7075962812        6.1354757735
 Ca         6.0813731924        5.1489749348       11.4845484533
 Ca         3.7069392023        2.5344665935        8.6297811979
 Ca         7.3106569389        2.5806183090       13.8373019557
 Ca         5.8525877386        5.3726101655        2.8091177582
  C         4.9193838891        2.6088108143        4.2222077063
  C         8.1572841438        3.2722827374        9.9837074910
  C         6.7365452211        5.3459071993       15.5260144194
  C         3.9514148268        2.3886129393       12.8580335493
  C         7.5249848692        2.7447602390        1.5978918130
  C         5.9777537392        4.8868050036        7.1297177915
  O         6.0442088952        1.9760834721        4.3659869183
  O         9.3739804892        2.7351812196        9.9906847437
  O         7.7862243720        4.5780445311       15.5938119921
  O         4.8526402372        3.9112809832        4.2962012348
  O         8.0535055654        4.5788871662       10.1292116894
  O         6.8533176375        6.6338274578       15.6594464549
  O         7.6278468379        4.3923308994        4.2842341204
  O         7.1264077819        2.5388871808        9.8435559378
  O         5.5710015559        4.7803662163       15.3120008822
  O         7.3976788106        0.6611294466       12.4854731378
  O         6.3685360623        3.3830707181        1.3814298717
  O         5.2775948473        5.8887935479        6.8607703875
  O         4.5164781134        6.7703277096       13.1878830257
  O         7.5301027180        1.5297204105        1.9490164559
  O         5.4058069339        3.6732376463        7.2209282333
  O         4.9431148404        3.2595305186       12.9209174425
  O         8.6339011989        3.4408663347        1.5101040065
  O         7.3155937410        4.8994122002        7.2167371889
     120
 i =      273, E =     -2172.7607396765
 Ca         0.0724632062       -0.4147118455       -0.4664681755
 Ca         2.4423260079        0.3145556916        4.9688664450
 Ca         0.8528158664        2.2850382695       11.9431451808
 Ca        -0.1647974432        0.4429373231        8.5532872045
 Ca         2.7887792646       -0.2782723403       13.5975075102
 Ca         0.1134918222        2.4615437868        3.1264037837
  C        -0.5925272921       -0.2661394184        4.2655373059
  C         2.4932237917        0.2816799124        9.8219606231
  C         1.6803789089        1.8525343657       15.8533367460
  C        -0.1560737234       -0.6438914954       13.6461431214
  C         1.8736854393       -0.2375519857        1.6821917335
  C         1.0125059643        2.0828001668        6.4765531875
  O         0.5175485706       -0.8272910578        4.1468628158
  O         3.7531487216        0.2793937873        9.4771972879
  O         2.2086615048        0.6694976218       15.6724197858
  O        -1.0002365997        0.9095897307        4.3776354078
  O         1.8992186544        1.3958095615       10.1381154792
  O         2.3288871882        2.9518147313       16.0280463425
  O         3.8452657386        1.9687638071        3.9216183114
  O         1.7932725126       -0.7943098335        9.7625851391
  O         0.3729083245        1.8671952209       15.8828174339
  O         2.8851006611       -2.4828085209       12.7227680579
  O         0.9934101879        0.6865865612        1.8128047574
  O        -0.3477617294        2.4707880510        6.9174923816
  O        -0.7004099862        3.7192354406       13.0029771030
  O         1.4764965938       -1.4640598916        1.3165846918
  O         1.2072508868        0.7397082331        6.8366173878
  O         0.6312063814        0.0461446725       12.8415428899
  O         3.1360771277       -0.0296475983        1.7595842698
  O         1.9061152386        2.9231528104        7.2461182234
 Ca         3.7145864447       -1.4019718769        0.0105856843
 Ca         6.6002210083       -1.2089195004        5.7437959471
 Ca         5.7981964526        1.0752174732       10.9880283087
 Ca         3.2247750856       -2.1519108370        8.6366993677
 Ca         7.3447195746       -0.4676663451       14.3872167503
 Ca         5.2332828136        0.9464356111        2.2281512843
  C         3.1561643603       -3.2204464025        3.7903113764
  C         6.4747336189       -1.5500380239        9.1028253258
  C         4.9208658233        0.5824282836       15.3598310305
  C         4.1767614632       -2.5350296045       12.5278304988
  C         7.0745761208       -1.2736182871        0.5582884546
  C         4.7169953659        0.5786696007        6.7263462733
  O         5.4361659153       -3.9510657302        4.1365374235
  O         9.8093285906       -2.5009835947       10.1994811775
  O         7.8517129994        0.2960976948       16.4547341270
  O         4.4320683088       -0.5325784293        3.9768400592
  O         6.6457016037       -0.4525008820        9.7115176832
  O         5.2063380358        1.6795023733       14.7635021450
  O         8.2401191175       -1.1102753116        4.2293038933
  O         5.5265582225       -2.3551964131        9.3454760301
  O         4.7623181452        0.6073754513       16.6396338406
  O         7.8559574718       -3.7519811852       11.7551220604
  O         6.0198285001       -1.0176454216        1.2864556266
  O         3.9443943800        1.5258788801        6.4937738859
  O         4.0449366734        1.2336337678       12.3072658379
  O         6.6574490739       -5.0696838827        1.7329789021
  O         4.7489275024       -1.9086801853        6.7996422332
  O         4.8549758700       -1.6379531847       11.9935612734
  O         8.2532989796       -1.2800223155        1.0629521918
  O         5.9493632213        0.6039843114        6.9439922709
 Ca        -0.1608736646        3.8948489499       -0.4679422140
 Ca         3.3725525041        4.2648689053        5.9608718514
 Ca         3.0644966159        7.2402846948       11.3857506215
 Ca         0.5210670530        4.1420235279        8.3923425070
 Ca         3.4011896714        4.7385814148       14.0678982962
 Ca         2.1618109116        6.1271560077        2.6945971196
  C        -0.3757357765        5.6350264497        4.1187230487
  C         3.2111456512        4.2145207783       10.6934577137
  C         1.8114711495        6.4660468143       16.4246427079
  C        -0.1109466335        4.8804479999       13.1240027363
  C         3.0663535094        3.5905218567        1.5881437777
  C         2.4847990996        6.8136680749        8.0016923655
  O         1.2921593733        2.2893114187        5.1349873678
  O         4.3625495591        3.6194956928       10.5543381387
  O         2.8267485175        6.1404881201       15.7226832458
  O         0.2210173152        6.8324127172        3.9406628918
  O         4.0761241841        7.0926672840        9.4538333433
  O         2.5611034977       10.1356474759       15.6951398169
  O         3.4812879319        6.0701328404        4.4763674151
  O         2.3530092812        4.0636107177        9.7416138525
  O         0.6170145381        6.0913402326       16.1914189372
  O         2.7744484192        2.6654896773       13.3576549414
  O         1.0120372574        4.8510136558        1.3255987779
  O        -1.0202749026        8.0186869306        6.7045571879
  O        -0.1704610178        8.1163981937       14.6594747054
  O         3.5701134883        2.4937205091        1.3366518438
  O         2.2350931584        5.7097095470        7.3536741642
  O         0.9876541106        5.0734373163       13.6780638587
  O         3.6769738138        4.6973172959        1.7003083394
  O         3.0764868058        7.8029524407        7.4286191040
 Ca         4.9821517219        2.9968004709       -0.4301195569
 Ca         7.4686319247        2.7071660983        6.1367081248
 Ca         6.0815073523        5.1452393726       11.4778787820
 Ca         3.6996662412        2.5372624019        8.6270477428
 Ca         7.3036925822        2.5860214805       13.8376043256
 Ca         5.8508515148        5.3784326149        2.8105077312
  C         4.9236962126        2.6085851552        4.2209008066
  C         8.1608150686        3.2761472347        9.9848373422
  C         6.7386999356        5.3456406336       15.5188438674
  C         3.9513794913        2.3893849550       12.8571937138
  C         7.5253402329        2.7482540575        1.6012573332
  C         5.9791763250        4.8845694974        7.1308270605
  O         6.0474191535        1.9740073114        4.3648666391
  O         9.3777139992        2.7378068686        9.9925618735
  O         7.7864789448        4.5759469638       15.5922614530
  O         4.8545715909        3.9117137834        4.2974028565
  O         8.0580995520        4.5826280852       10.1303682086
  O         6.8581485926        6.6327598110       15.6529461601
  O         7.6297112939        4.3922938864        4.2839570838
  O         7.1291673277        2.5436559180        9.8446981225
  O         5.5728408196        4.7818139633       15.3014801332
  O         7.3962525418        0.6673811070       12.4859731414
  O         6.3705379218        3.3872822753        1.3824267747
  O         5.2830290752        5.8897353642        6.8618885822
  O         4.5165781852        6.7689008150       13.1901954530
  O         7.5290941752        1.5342324866        1.9532613033
  O         5.4031652948        3.6726485936        7.2209040324
  O         4.9434460136        3.2584244479       12.9214423280
  O         8.6356997821        3.4416282966        1.5128220726
  O         7.3169621054        4.8915243482        7.2202492306
     120
 i =      274, E =     -2172.7647643609
 Ca         0.0690584132       -0.4160960106       -0.4756293327
 Ca         2.4388010124        0.3161015498        4.9633107559
 Ca         0.8424837332        2.2712357899       11.9474863441
 Ca        -0.1641482174        0.4433021351        8.5471075943
 Ca         2.7933599646       -0.2814384783       13.6008609354
 Ca         0.1081862467        2.4526932451        3.1238008265
  C        -0.5928113638       -0.2697741634        4.2682748416
  C         2.4931959725        0.2841822154        9.8229997005
  C         1.6876714488        1.8523533000       15.8535553465
  C        -0.1564388673       -0.6496869526       13.6508680571
  C         1.8694341920       -0.2405758949        1.6790381112
  C         1.0103947387        2.0838611749        6.4761301794
  O         0.5188644381       -0.8293682316        4.1479307889
  O         3.7548714170        0.2809974177        9.4822460118
  O         2.2187700919        0.6728225473       15.6714637061
  O        -1.0053057501        0.9051464283        4.3828755618
  O         1.8978239469        1.3993475455       10.1355477145
  O         2.3358487847        2.9520770208       16.0244470084
  O         3.8485942434        1.9684535591        3.9203106278
  O         1.7936051260       -0.7919950177        9.7617241197
  O         0.3788525048        1.8638821961       15.8872804852
  O         2.8854088490       -2.4849836550       12.7188278662
  O         0.9886161064        0.6827053654        1.8116534585
  O        -0.3512846355        2.4710256625        6.9179383029
  O        -0.7012507875        3.7176286459       13.0038213383
  O         1.4711328281       -1.4654322037        1.3038113603
  O         1.2110537862        0.7421350539        6.8354099115
  O         0.6261569132        0.0424665332       12.8450430752
  O         3.1320675617       -0.0339669021        1.7656994124
  O         1.9022069787        2.9275119350        7.2387760843
 Ca         3.7119010204       -1.3978239482        0.0040089186
 Ca         6.5981565086       -1.2062163303        5.7436987790
 Ca         5.7932088705        1.0782876698       10.9835142736
 Ca         3.2232156809       -2.1485418891        8.6333794999
 Ca         7.3364188776       -0.4623705120       14.3879796631
 Ca         5.2319250495        0.9425707574        2.2255798879
  C         3.1524062103       -3.2142596351        3.7954521505
  C         6.4752888654       -1.5470238064        9.1017637560
  C         4.9160645368        0.5852951164       15.3665063180
  C         4.1774091638       -2.5361451402       12.5273524955
  C         7.0748281629       -1.2772089228        0.5597855866
  C         4.7133806119        0.5784639072        6.7275858268
  O         5.4304397930       -3.9562366029        4.1316581351
  O         9.8110617411       -2.4983727795       10.1973528278
  O         7.8502520027        0.3001928828       16.4548624656
  O         4.4442148153       -0.5310798418        3.9876756153
  O         6.6465037565       -0.4512480211        9.7130701625
  O         5.2033043597        1.6781773661       14.7642978254
  O         8.2371658435       -1.1175994426        4.2276764382
  O         5.5258541597       -2.3523005082        9.3407704029
  O         4.7660487417        0.6162492638       16.6491878674
  O         7.8614047216       -3.7415749505       11.7532971230
  O         6.0237940073       -1.0235666535        1.2931287826
  O         3.9416478840        1.5259195741        6.4944315043
  O         4.0484240862        1.2314242739       12.3121734356
  O         6.6626598569       -5.0791403941        1.7387677034
  O         4.7449034857       -1.9094818961        6.7916180655
  O         4.8572908179       -1.6356052734       11.9998904991
  O         8.2546541676       -1.2831403389        1.0575276638
  O         5.9460456027        0.6054842604        6.9434761949
 Ca        -0.1622604915        3.8912782558       -0.4670258950
 Ca         3.3731261557        4.2640571412        5.9595400111
 Ca         3.0732194387        7.2486834769       11.3867576866
 Ca         0.5219486378        4.1433570761        8.3937162141
 Ca         3.3970749531        4.7423543666       14.0671034489
 Ca         2.1636145609        6.1190747236        2.6953064105
  C        -0.3769425752        5.6334233050        4.1175294494
  C         3.2103551717        4.2167305833       10.6932613105
  C         1.8111125237        6.4657754698       16.4250458414
  C        -0.1119006336        4.8786227046       13.1210393002
  C         3.0684225322        3.5847272415        1.5877983593
  C         2.4853192357        6.8176161975        8.0013551279
  O         1.2855137805        2.2891422485        5.1316659645
  O         4.3608325092        3.6203871327       10.5539310179
  O         2.8287191979        6.1472927391       15.7223864347
  O         0.2226996918        6.8276306290        3.9395654917
  O         4.0757661841        7.0937330467        9.4514915421
  O         2.5616390260       10.1429811733       15.6962720429
  O         3.4813262692        6.0663470081        4.4709974010
  O         2.3477211625        4.0611883228        9.7477774386
  O         0.6157187419        6.0888075902       16.1946260029
  O         2.7733415716        2.6668979150       13.3520102381
  O         1.0167367651        4.8391825060        1.3250079180
  O        -1.0253076955        8.0161669930        6.7077186401
  O        -0.1817107966        8.1141466719       14.6739621627
  O         3.5721473769        2.4871533242        1.3323255102
  O         2.2361582243        5.7130400248        7.3542650653
  O         0.9842833480        5.0731465970       13.6771904627
  O         3.6783770415        4.6942779007        1.6968891873
  O         3.0760524841        7.8060616653        7.4266304987
 Ca         4.9917502867        3.0014890128       -0.4284754662
 Ca         7.4681992543        2.7068538010        6.1371744627
 Ca         6.0803676696        5.1415651290       11.4709617759
 Ca         3.6928952553        2.5405625386        8.6238751193
 Ca         7.2961896434        2.5914746614       13.8381013125
 Ca         5.8498889597        5.3844786921        2.8120621276
  C         4.9280167452        2.6083235759        4.2196508491
  C         8.1637452399        3.2793815227        9.9858105073
  C         6.7402668307        5.3452273966       15.5120008396
  C         3.9515966668        2.3899303378       12.8562164855
  C         7.5251611099        2.7519379885        1.6044601529
  C         5.9809138628        4.8827642867        7.1317851392
  O         6.0506804748        1.9719507067        4.3644113359
  O         9.3807627105        2.7395336876        9.9941483210
  O         7.7861453372        4.5741743674       15.5904512895
  O         4.8567383376        3.9120236333        4.2982892615
  O         8.0623400473        4.5852349148       10.1309694258
  O         6.8618557359        6.6309604069       15.6471630375
  O         7.6320978540        4.3922641959        4.2842775407
  O         7.1311093167        2.5487452952        9.8461376750
  O         5.5739800339        4.7825416463       15.2926151858
  O         7.3955383306        0.6734399928       12.4857654631
  O         6.3716255495        3.3910309462        1.3839260323
  O         5.2881987379        5.8907990026        6.8633704033
  O         4.5157195086        6.7677079966       13.1925152776
  O         7.5281426460        1.5389639394        1.9569255388
  O         5.4020651899        3.6722154612        7.2209599701
  O         4.9447357780        3.2565656849       12.9218326293
  O         8.6371250548        3.4420262490        1.5147823962
  O         7.3173766494        4.8851539569        7.2234378146
     120
 i =      275, E =     -2172.7684785098
 Ca         0.0651541899       -0.4175523278       -0.4852494636
 Ca         2.4363749279        0.3164683993        4.9581847861
 Ca         0.8327164156        2.2571190564       11.9523501884
 Ca        -0.1633006551        0.4432402041        8.5405068663
 Ca         2.7981350831       -0.2850205403       13.6031899438
 Ca         0.1045042168        2.4439094645        3.1211439392
  C        -0.5935407602       -0.2734863731        4.2713235150
  C         2.4928394534        0.2864774932        9.8241924124
  C         1.6945304581        1.8525704443       15.8536614403
  C        -0.1578350479       -0.6569122095       13.6561956413
  C         1.8647894750       -0.2436478704        1.6754519491
  C         1.0074511145        2.0847103444        6.4752744294
  O         0.5192532707       -0.8315506955        4.1490300697
  O         3.7562724303        0.2815464331        9.4876507806
  O         2.2292287755        0.6758337272       15.6709938551
  O        -1.0098627973        0.9004701661        4.3886169639
  O         1.8967447756        1.4030242963       10.1318279821
  O         2.3424872198        2.9531610315       16.0204577213
  O         3.8516081297        1.9676034595        3.9197982926
  O         1.7931861507       -0.7899536866        9.7606737539
  O         0.3841344510        1.8604404129       15.8916530239
  O         2.8852013934       -2.4874463693       12.7140556193
  O         0.9834577974        0.6787199718        1.8109005706
  O        -0.3547127805        2.4704298632        6.9188546978
  O        -0.7022292345        3.7159881244       13.0048372063
  O         1.4662358080       -1.4665722925        1.2910628513
  O         1.2145400347        0.7445857648        6.8334703954
  O         0.6204854213        0.0382716714       12.8482060768
  O         3.1274698131       -0.0386896469        1.7714384554
  O         1.8980128328        2.9323784546        7.2310684193
 Ca         3.7096463988       -1.3932487555       -0.0027958985
 Ca         6.5959036339       -1.2028041494        5.7430768998
 Ca         5.7884113136        1.0812810451       10.9797296827
 Ca         3.2216229409       -2.1460225396        8.6311609253
 Ca         7.3269166672       -0.4570708841       14.3880478663
 Ca         5.2310538703        0.9379267481        2.2235004509
  C         3.1483933391       -3.2086141752        3.8012829537
  C         6.4753693380       -1.5439211062        9.1001985710
  C         4.9131586624        0.5897834114       15.3749189265
  C         4.1774788095       -2.5373741994       12.5258563195
  C         7.0745832835       -1.2815922625        0.5612797682
  C         4.7091020179        0.5780809594        6.7293669469
  O         5.4255244072       -3.9602421697        4.1276034167
  O         9.8136830949       -2.4964816444       10.1952701644
  O         7.8483270497        0.3049697547       16.4537949696
  O         4.4556131055       -0.5294284137        3.9965754312
  O         6.6477135322       -0.4496097274        9.7145024985
  O         5.2002299835        1.6778290693       14.7655883246
  O         8.2343511567       -1.1236999555        4.2263958334
  O         5.5252782147       -2.3491047972        9.3362499779
  O         4.7715213291        0.6241320940       16.6583711986
  O         7.8678965764       -3.7310176177       11.7501508476
  O         6.0267530545       -1.0297033915        1.2996164932
  O         3.9387067304        1.5259013943        6.4958215496
  O         4.0514981703        1.2286982026       12.3169215017
  O         6.6687103048       -5.0888585706        1.7444217041
  O         4.7411245520       -1.9102209939        6.7845729655
  O         4.8588712555       -1.6338541922       12.0052807400
  O         8.2557456918       -1.2866168148        1.0521751175
  O         5.9427756923        0.6065645991        6.9431370788
 Ca        -0.1645540019        3.8879729298       -0.4668473010
 Ca         3.3733541940        4.2634845659        5.9578933316
 Ca         3.0813110321        7.2561949632       11.3876610633
 Ca         0.5230616148        4.1444659099        8.3954826085
 Ca         3.3932710375        4.7455221693       14.0660509534
 Ca         2.1648214932        6.1105621774        2.6955673562
  C        -0.3788265375        5.6321081823        4.1161845237
  C         3.2101330522        4.2202391799       10.6935864676
  C         1.8106753455        6.4652148901       16.4254940256
  C        -0.1135716083        4.8768181812       13.1186565098
  C         3.0714680092        3.5789737167        1.5872714197
  C         2.4857140578        6.8206157831        8.0009962667
  O         1.2782250824        2.2896931011        5.1286140903
  O         4.3597622317        3.6204484278       10.5532377951
  O         2.8306760969        6.1548359122       15.7218804312
  O         0.2243962409        6.8254909759        3.9377280488
  O         4.0747118631        7.0937141850        9.4481617848
  O         2.5621040068       10.1505473487       15.6972360690
  O         3.4817003618        6.0633929749        4.4652691571
  O         2.3433236105        4.0610760427        9.7539294027
  O         0.6134762733        6.0863966318       16.1975420504
  O         2.7721513667        2.6685836862       13.3458283894
  O         1.0220670460        4.8270088904        1.3244169819
  O        -1.0296308828        8.0139704854        6.7122986925
  O        -0.1948006618        8.1144072981       14.6875433781
  O         3.5751161597        2.4800156883        1.3287907848
  O         2.2374065288        5.7157971410        7.3541179747
  O         0.9804998147        5.0727800336       13.6783012679
  O         3.6800373485        4.6910944255        1.6919073822
  O         3.0755250681        7.8091685488        7.4247485796
 Ca         5.0005445764        3.0063855718       -0.4265983944
 Ca         7.4679334382        2.7060068109        6.1374689870
 Ca         6.0789155358        5.1383416020       11.4647761740
 Ca         3.6871656176        2.5439169748        8.6206304820
 Ca         7.2888463711        2.5968537428       13.8378662522
 Ca         5.8488447401        5.3901770417        2.8137531729
  C         4.9320909703        2.6078930694        4.2186364208
  C         8.1667004796        3.2822427456        9.9868816820
  C         6.7419506937        5.3443868815       15.5053245965
  C         3.9520503122        2.3900328762       12.8550244171
  C         7.5249789700        2.7562704912        1.6071782456
  C         5.9826171065        4.8810781550        7.1326129635
  O         6.0532810182        1.9707029561        4.3641660972
  O         9.3833011074        2.7408691757        9.9943754112
  O         7.7862870116        4.5722743354       15.5893288717
  O         4.8594841719        3.9118218296        4.2987413342
  O         8.0675130906        4.5878715554       10.1309796554
  O         6.8654500898        6.6287721219       15.6414269524
  O         7.6352608789        4.3916725656        4.2845455382
  O         7.1330178204        2.5539800166        9.8477082691
  O         5.5746167247        4.7823026162       15.2835785154
  O         7.3947670797        0.6797469461       12.4861404241
  O         6.3724843385        3.3953245445        1.3855923501
  O         5.2934854833        5.8921257169        6.8648053142
  O         4.5148770604        6.7667162161       13.1948571305
  O         7.5273904040        1.5441355455        1.9593073829
  O         5.4017622628        3.6716400762        7.2212048346
  O         4.9464153287        3.2539868469       12.9222767118
  O         8.6387811860        3.4427746705        1.5163927671
  O         7.3172473805        4.8803256707        7.2267087241
     120
 i =      276, E =     -2172.7720097121
 Ca         0.0613080529       -0.4192239561       -0.4942055329
 Ca         2.4335150661        0.3176904422        4.9531532300
 Ca         0.8216996051        2.2419631130       11.9570476886
 Ca        -0.1625208415        0.4436070274        8.5334765951
 Ca         2.8007941643       -0.2895969549       13.6047669382
 Ca         0.1018651858        2.4346143463        3.1188243031
  C        -0.5948029096       -0.2779151232        4.2744401642
  C         2.4928449004        0.2887240254        9.8257137772
  C         1.7006327366        1.8533396390       15.8536289306
  C        -0.1602246326       -0.6640749360       13.6610185840
  C         1.8601583590       -0.2465857691        1.6717649363
  C         1.0042259184        2.0856854193        6.4746534398
  O         0.5191578006       -0.8335365261        4.1500088318
  O         3.7581876935        0.2824150483        9.4933979891
  O         2.2391347739        0.6785229500       15.6705236401
  O        -1.0140868400        0.8956678024        4.3937339785
  O         1.8960466976        1.4070374320       10.1277283545
  O         2.3489686728        2.9550658072       16.0165180587
  O         3.8539782698        1.9660095601        3.9199579242
  O         1.7931263446       -0.7878992965        9.7597374525
  O         0.3890109622        1.8574733388       15.8955192303
  O         2.8847859610       -2.4892652502       12.7088898483
  O         0.9776996293        0.6747692569        1.8091931451
  O        -0.3571623735        2.4703262666        6.9200075816
  O        -0.7023461805        3.7139204553       13.0054726574
  O         1.4630612731       -1.4667943613        1.2784691987
  O         1.2165449713        0.7468708559        6.8321931277
  O         0.6158850644        0.0348562946       12.8520633854
  O         3.1221526153       -0.0431684251        1.7775669025
  O         1.8945593185        2.9376171375        7.2232085233
 Ca         3.7073647578       -1.3890889249       -0.0095357135
 Ca         6.5937206116       -1.1985864726        5.7422224230
 Ca         5.7840529740        1.0843821251       10.9755549127
 Ca         3.2201215589       -2.1427584260        8.6278782483
 Ca         7.3182297442       -0.4507199604       14.3886255409
 Ca         5.2296240358        0.9340543607        2.2216195884
  C         3.1444153412       -3.2020164207        3.8061980795
  C         6.4750064150       -1.5406632425        9.0983500483
  C         4.9089127079        0.5938464399       15.3827332205
  C         4.1778841512       -2.5386672385       12.5251541821
  C         7.0739750090       -1.2859144270        0.5630331009
  C         4.7051309346        0.5781545462        6.7308371443
  O         5.4214724237       -3.9647716510        4.1237191384
  O         9.8170406177       -2.4927859330       10.1925996931
  O         7.8466793306        0.3097959933       16.4536467773
  O         4.4677094290       -0.5271553959        4.0091260498
  O         6.6489415482       -0.4480271686        9.7156158030
  O         5.1976957720        1.6770336728       14.7657094277
  O         8.2322744033       -1.1279784793        4.2253922701
  O         5.5247310877       -2.3461437764        9.3322388371
  O         4.7754831920        0.6313143028       16.6667445309
  O         7.8747086633       -3.7214496548       11.7486710674
  O         6.0292879168       -1.0352363923        1.3060222761
  O         3.9353724256        1.5258640655        6.4975733023
  O         4.0543913984        1.2256554322       12.3213430755
  O         6.6755127039       -5.0989197359        1.7506189349
  O         4.7379830248       -1.9107495567        6.7783815537
  O         4.8615918287       -1.6313562700       12.0128702910
  O         8.2569825902       -1.2904175063        1.0472606644
  O         5.9394867474        0.6077675646        6.9427879877
 Ca        -0.1667898552        3.8847876361       -0.4658298139
 Ca         3.3743830234        4.2626138458        5.9562713450
 Ca         3.0909184742        7.2636385852       11.3878695713
 Ca         0.5228746591        4.1459492605        8.3974155443
 Ca         3.3899582016        4.7481742905       14.0656381839
 Ca         2.1651180341        6.1023369331        2.6953607995
  C        -0.3806977678        5.6291135121        4.1138944174
  C         3.2092568762        4.2226650353       10.6948846168
  C         1.8097241435        6.4650070256       16.4260216735
  C        -0.1148431479        4.8752902499       13.1158194365
  C         3.0755383060        3.5731741293        1.5870665737
  C         2.4863075874        6.8228992544        8.0005757060
  O         1.2723757208        2.2897559174        5.1256264710
  O         4.3578611781        3.6209188809       10.5530351886
  O         2.8313332380        6.1631758589       15.7205348617
  O         0.2262141504        6.8221764453        3.9369080677
  O         4.0740998368        7.0940140505        9.4434777698
  O         2.5636896051       10.1572719641       15.6975872275
  O         3.4824542960        6.0607778938        4.4596214820
  O         2.3373094904        4.0599100941        9.7609454683
  O         0.6108930261        6.0843357089       16.2004927592
  O         2.7712935902        2.6701674371       13.3394383445
  O         1.0279881804        4.8150424884        1.3231573957
  O        -1.0332521494        8.0120491454        6.7153986381
  O        -0.2082197245        8.1155718386       14.7005052841
  O         3.5786479055        2.4730739766        1.3256868590
  O         2.2396139105        5.7178388098        7.3538600580
  O         0.9780204932        5.0721373796       13.6772916402
  O         3.6815968053        4.6879834732        1.6866285829
  O         3.0743749637        7.8127640038        7.4230761154
 Ca         5.0087949765        3.0109554936       -0.4248218684
 Ca         7.4682387175        2.7055154200        6.1364815112
 Ca         6.0774735048        5.1348890603       11.4583694856
 Ca         3.6814251407        2.5471658437        8.6171856902
 Ca         7.2812917143        2.6023790946       13.8380916654
 Ca         5.8484174619        5.3958183742        2.8159801313
  C         4.9352472124        2.6070107645        4.2179454397
  C         8.1694880380        3.2848019212        9.9880325534
  C         6.7431411430        5.3433857026       15.4988864981
  C         3.9524620442        2.3896688532       12.8540229252
  C         7.5245150877        2.7604213636        1.6096787950
  C         5.9840479829        4.8799246608        7.1333154997
  O         6.0555250920        1.9699010438        4.3644678392
  O         9.3855971258        2.7420645419        9.9942249399
  O         7.7860691650        4.5706394667       15.5876789632
  O         4.8626114372        3.9111825696        4.2992075533
  O         8.0726301539        4.5897708754       10.1299769494
  O         6.8684072608        6.6265440564       15.6358373919
  O         7.6381292861        4.3912571330        4.2855053578
  O         7.1343827214        2.5591431440        9.8495516493
  O         5.5748161380        4.7814760079       15.2739577245
  O         7.3939493004        0.6852620854       12.4859603497
  O         6.3728536498        3.3996195394        1.3871266783
  O         5.2983251442        5.8936981750        6.8661360711
  O         4.5134238485        6.7654459609       13.1969005472
  O         7.5265463753        1.5490588448        1.9620367840
  O         5.4017191198        3.6713395281        7.2214639874
  O         4.9479056460        3.2514462622       12.9229030993
  O         8.6401307355        3.4431430122        1.5174631210
  O         7.3167397953        4.8765143798        7.2289373005
     120
 i =      277, E =     -2172.7754619206
 Ca         0.0577449363       -0.4211723895       -0.5031226575
 Ca         2.4311789808        0.3191434818        4.9476456318
 Ca         0.8103531617        2.2277990698       11.9614017344
 Ca        -0.1623410101        0.4444615604        8.5269947058
 Ca         2.8023539400       -0.2943044815       13.6056569075
 Ca         0.0975657759        2.4264947336        3.1166044903
  C        -0.5963806699       -0.2826699419        4.2772052291
  C         2.4928051624        0.2911513194        9.8271333615
  C         1.7067383291        1.8538788531       15.8537629261
  C        -0.1624734901       -0.6711234670       13.6662806534
  C         1.8549959677       -0.2493989766        1.6684694340
  C         1.0009306150        2.0860981763        6.4742294058
  O         0.5186946403       -0.8350809812        4.1508664555
  O         3.7598814568        0.2838575732        9.4978478067
  O         2.2478477085        0.6800205230       15.6701438748
  O        -1.0184540205        0.8901579723        4.3986358348
  O         1.8953983286        1.4110663574       10.1241107968
  O         2.3559524672        2.9568213077       16.0132967238
  O         3.8566524158        1.9642901616        3.9194816265
  O         1.7936123455       -0.7859918880        9.7588512730
  O         0.3939348202        1.8546813855       15.8986463424
  O         2.8839229484       -2.4915020048       12.7036537213
  O         0.9714311672        0.6711117283        1.8080385456
  O        -0.3589595185        2.4701322753        6.9208235597
  O        -0.7029100967        3.7118892332       13.0060324354
  O         1.4608897271       -1.4664571779        1.2649636565
  O         1.2186110498        0.7484628567        6.8313222209
  O         0.6114468975        0.0314728889       12.8563074643
  O         3.1163896926       -0.0481919153        1.7842312334
  O         1.8913035405        2.9428116241        7.2158509079
 Ca         3.7050679119       -1.3849697382       -0.0158711895
 Ca         6.5911358778       -1.1939328784        5.7412196603
 Ca         5.7808281470        1.0881414325       10.9718528428
 Ca         3.2185292009       -2.1394459578        8.6245822880
 Ca         7.3093217936       -0.4433449555       14.3895775956
 Ca         5.2284295162        0.9302642219        2.2199212303
  C         3.1405788402       -3.1961504637        3.8115328213
  C         6.4742825289       -1.5367885997        9.0963589545
  C         4.9048017569        0.5978779030       15.3902694018
  C         4.1776998455       -2.5398339937       12.5240143531
  C         7.0732319516       -1.2901522764        0.5647627778
  C         4.7008146467        0.5781380954        6.7319210003
  O         5.4182569676       -3.9690005563        4.1201505404
  O         9.8211277129       -2.4881631213       10.1902378066
  O         7.8454488609        0.3154041241       16.4537890911
  O         4.4804345280       -0.5245197258        4.0211040273
  O         6.6505552727       -0.4460446449        9.7167546578
  O         5.1954773680        1.6761334194       14.7656418123
  O         8.2303875362       -1.1325044579        4.2246928178
  O         5.5238913191       -2.3427469155        9.3282375112
  O         4.7792738105        0.6384101380       16.6754028394
  O         7.8808281531       -3.7119410112       11.7467954956
  O         6.0313253502       -1.0401615338        1.3116960941
  O         3.9312971430        1.5256893455        6.4991474337
  O         4.0566941420        1.2223078055       12.3246944481
  O         6.6826687392       -5.1088642294        1.7567084403
  O         4.7348246612       -1.9110710281        6.7740160824
  O         4.8642660719       -1.6288100184       12.0205469931
  O         8.2582192458       -1.2941519838        1.0426356550
  O         5.9358795861        0.6082984673        6.9422432363
 Ca        -0.1691110732        3.8813847064       -0.4651265512
 Ca         3.3757607240        4.2621200237        5.9548965750
 Ca         3.1007750640        7.2709075123       11.3878812047
 Ca         0.5224916364        4.1475614391        8.3988594681
 Ca         3.3867508951        4.7508383938       14.0644072233
 Ca         2.1656705296        6.0934352752        2.6945451184
  C        -0.3826826590        5.6264371363        4.1111001770
  C         3.2084810043        4.2253779871       10.6963842333
  C         1.8086277041        6.4648227085       16.4267242386
  C        -0.1164607280        4.8737652775       13.1135705517
  C         3.0798021179        3.5669314030        1.5865121470
  C         2.4872490483        6.8248127024        8.0001490977
  O         1.2674484387        2.2886565789        5.1229365979
  O         4.3559798970        3.6211870079       10.5523665431
  O         2.8309463421        6.1710918685       15.7185739359
  O         0.2280114806        6.8192324043        3.9357261390
  O         4.0740355277        7.0941875592        9.4377631550
  O         2.5662044932       10.1639451035       15.6975688349
  O         3.4839697744        6.0573965066        4.4544179852
  O         2.3313397114        4.0597179758        9.7678842708
  O         0.6088339817        6.0817424809       16.2035769413
  O         2.7702726491        2.6715955503       13.3327417213
  O         1.0335814709        4.8029619909        1.3217651003
  O        -1.0367083711        8.0103361303        6.7176589203
  O        -0.2219192838        8.1168654025       14.7140364482
  O         3.5820358713        2.4664023052        1.3225910616
  O         2.2422071182        5.7193742638        7.3533446473
  O         0.9759131778        5.0711912058       13.6766811258
  O         3.6831429553        4.6841693847        1.6811315943
  O         3.0733374242        7.8161275887        7.4214838115
 Ca         5.0174194542        3.0159279699       -0.4233200551
 Ca         7.4684297400        2.7055794044        6.1358146984
 Ca         6.0764117014        5.1313532455       11.4524848532
 Ca         3.6754721908        2.5498835898        8.6140110199
 Ca         7.2741865132        2.6081094878       13.8381318080
 Ca         5.8476134073        5.4015997411        2.8181682788
  C         4.9383466485        2.6061430807        4.2173449656
  C         8.1730298516        3.2877280238        9.9896654337
  C         6.7447835474        5.3423627294       15.4924898517
  C         3.9524425078        2.3887164996       12.8529595081
  C         7.5239977461        2.7644383054        1.6121417603
  C         5.9850697450        4.8785720020        7.1341617552
  O         6.0578956531        1.9694708319        4.3648873821
  O         9.3883551066        2.7436161981        9.9940479231
  O         7.7865222193        4.5693809167       15.5859742781
  O         4.8656860990        3.9104242714        4.2997187983
  O         8.0784357441        4.5922738397       10.1288465890
  O         6.8716877705        6.6244683962       15.6299562839
  O         7.6405399421        4.3909896030        4.2863941014
  O         7.1360548927        2.5644070491        9.8518388874
  O         5.5762549847        4.7819374721       15.2632025679
  O         7.3929662614        0.6901909125       12.4861237780
  O         6.3731658239        3.4041873874        1.3884954484
  O         5.3033167509        5.8955516809        6.8674824771
  O         4.5121030114        6.7642753784       13.1987895149
  O         7.5255733605        1.5538240413        1.9651060186
  O         5.4006041468        3.6709221729        7.2219395034
  O         4.9487503395        3.2491499065       12.9235878246
  O         8.6414773396        3.4435338117        1.5185416526
  O         7.3165014045        4.8722750133        7.2300697237
     120
 i =      278, E =     -2172.7788996624
 Ca         0.0545911112       -0.4231346222       -0.5116312752
 Ca         2.4284886538        0.3212494162        4.9413857334
 Ca         0.7981269455        2.2153529064       11.9651507647
 Ca        -0.1628838033        0.4460910579        8.5211627079
 Ca         2.8033068464       -0.2995010708       13.6064261482
 Ca         0.0921621005        2.4189904962        3.1148768179
  C        -0.5988293896       -0.2882743279        4.2794877430
  C         2.4928727314        0.2938015159        9.8282464315
  C         1.7127958783        1.8542209683       15.8541396725
  C        -0.1649087104       -0.6773202612       13.6715554397
  C         1.8493538183       -0.2519408215        1.6658269518
  C         0.9978455110        2.0860785261        6.4743291360
  O         0.5180387262       -0.8360233696        4.1513634548
  O         3.7619349260        0.2866802997        9.5002781829
  O         2.2555932213        0.6804809321       15.6697010486
  O        -1.0231158988        0.8838317134        4.4029433054
  O         1.8943555718        1.4149961808       10.1213490478
  O         2.3634446267        2.9584050292       16.0110217282
  O         3.8597628698        1.9624304640        3.9181100102
  O         1.7950892591       -0.7841138300        9.7581826976
  O         0.3987835104        1.8520189094       15.9006129038
  O         2.8828187594       -2.4941052371       12.6981086584
  O         0.9648583452        0.6681047460        1.8077617770
  O        -0.3606014818        2.4700102218        6.9211033734
  O        -0.7035158471        3.7100836158       13.0068499920
  O         1.4578431368       -1.4663158730        1.2507836355
  O         1.2206562310        0.7493222393        6.8313126198
  O         0.6070867841        0.0284778441       12.8609437806
  O         3.1101123612       -0.0537481163        1.7912964308
  O         1.8878222646        2.9480178938        7.2097142151
 Ca         3.7024590369       -1.3812660800       -0.0218688909
 Ca         6.5885891186       -1.1892988282        5.7399358922
 Ca         5.7784559871        1.0926288738       10.9686301304
 Ca         3.2174271105       -2.1358103121        8.6205222422
 Ca         7.3009370071       -0.4356153539       14.3906229621
 Ca         5.2268480417        0.9261604490        2.2186299204
  C         3.1373300282       -3.1905401630        3.8169174200
  C         6.4739079339       -1.5326874470        9.0947402329
  C         4.9006494144        0.6021587042       15.3978297130
  C         4.1773317192       -2.5409003188       12.5225604974
  C         7.0725413629       -1.2943043744        0.5665701696
  C         4.6959662767        0.5782187533        6.7329214608
  O         5.4160717165       -3.9735688110        4.1159379021
  O         9.8255523718       -2.4822685042       10.1881521757
  O         7.8449223012        0.3212275621       16.4538553159
  O         4.4938992276       -0.5231273305        4.0324206611
  O         6.6524941702       -0.4439654077        9.7179290355
  O         5.1941017871        1.6754982597       14.7653374750
  O         8.2288142974       -1.1371252534        4.2240229310
  O         5.5234685812       -2.3393886598        9.3243432960
  O         4.7821394291        0.6454400979       16.6834490898
  O         7.8858007792       -3.7025815884       11.7447552552
  O         6.0331744111       -1.0445505132        1.3167910748
  O         3.9264152268        1.5258254515        6.5007254151
  O         4.0590720005        1.2183310995       12.3278585199
  O         6.6898876235       -5.1185445472        1.7627879289
  O         4.7315574998       -1.9103334427        6.7708811036
  O         4.8668684102       -1.6269084879       12.0279377368
  O         8.2597021536       -1.2980808115        1.0378923515
  O         5.9316007179        0.6086871755        6.9414968036
 Ca        -0.1714079083        3.8780701346       -0.4642032026
 Ca         3.3777682974        4.2614217668        5.9543648661
 Ca         3.1109899933        7.2783358498       11.3881407425
 Ca         0.5219493935        4.1494586793        8.3999796603
 Ca         3.3831405543        4.7537545110       14.0625101214
 Ca         2.1664401880        6.0844443990        2.6932645024
  C        -0.3841840021        5.6231491340        4.1076926109
  C         3.2075954099        4.2277477975       10.6974442512
  C         1.8072098378        6.4651935880       16.4279014506
  C        -0.1181859135        4.8724447722       13.1119714253
  C         3.0840850309        3.5606463690        1.5855603674
  C         2.4882963521        6.8271632635        7.9992871102
  O         1.2631904880        2.2861804583        5.1208556359
  O         4.3542362800        3.6214901184       10.5507366452
  O         2.8295713878        6.1785696307       15.7164443147
  O         0.2300346629        6.8153733577        3.9339616966
  O         4.0739062355        7.0946852673        9.4317195878
  O         2.5705411460       10.1701600378       15.6967119685
  O         3.4860156909        6.0530541366        4.4490525512
  O         2.3247881446        4.0598402601        9.7742614750
  O         0.6070342506        6.0792921294       16.2069587840
  O         2.7689848763        2.6727835933       13.3256262203
  O         1.0387590741        4.7909152920        1.3202064212
  O        -1.0403262494        8.0087035304        6.7189886946
  O        -0.2344236459        8.1180016067       14.7286453382
  O         3.5851081199        2.4598800045        1.3193532978
  O         2.2450984128        5.7211255182        7.3527199147
  O         0.9734645580        5.0701005853       13.6764318520
  O         3.6845371026        4.6801809949        1.6757334642
  O         3.0724985876        7.8197416397        7.4197045804
 Ca         5.0258270078        3.0211130187       -0.4220568212
 Ca         7.4679949062        2.7066065648        6.1361467686
 Ca         6.0750179693        5.1275895293       11.4468581417
 Ca         3.6688491981        2.5515368313        8.6111129119
 Ca         7.2673155329        2.6140519895       13.8385118983
 Ca         5.8462778364        5.4071837499        2.8199357823
  C         4.9414959235        2.6053004596        4.2167960995
  C         8.1770047308        3.2907980549        9.9920470432
  C         6.7466506988        5.3412736469       15.4863514873
  C         3.9522721337        2.3872829827       12.8518743313
  C         7.5230883274        2.7685220016        1.6148201674
  C         5.9857765892        4.8767758218        7.1349972765
  O         6.0606079655        1.9695264562        4.3652524426
  O         9.3914454820        2.7451329910        9.9949088745
  O         7.7873430275        4.5685458728       15.5839218486
  O         4.8687840622        3.9097047220        4.3007949402
  O         8.0845332053        4.5952332003       10.1278782643
  O         6.8752149822        6.6223983677       15.6238988745
  O         7.6426288903        4.3910709423        4.2876069543
  O         7.1376738997        2.5696639344        9.8546225036
  O         5.5781385151        4.7830995209       15.2536612653
  O         7.3926672528        0.6945826041       12.4861691479
  O         6.3728745933        3.4086516476        1.3899483637
  O         5.3083659019        5.8972609029        6.8687374932
  O         4.5108576856        6.7634361262       13.2007630366
  O         7.5242564451        1.5586252076        1.9690361457
  O         5.3985504423        3.6700984876        7.2228019745
  O         4.9491990440        3.2467879695       12.9240408863
  O         8.6422945435        3.4441848108        1.5194628751
  O         7.3165199104        4.8668168420        7.2297629437
     120
 i =      279, E =     -2172.7822079729
 Ca         0.0520269392       -0.4250468964       -0.5200492890
 Ca         2.4265927426        0.3238789303        4.9344943384
 Ca         0.7861510524        2.2050003715       11.9683945349
 Ca        -0.1639466981        0.4480171192        8.5161605843
 Ca         2.8036848430       -0.3044343403       13.6066633386
 Ca         0.0838662310        2.4127552788        3.1128003535
  C        -0.6020530602       -0.2944167189        4.2813053858
  C         2.4932703538        0.2966836111        9.8289928291
  C         1.7191679694        1.8542574520       15.8547543682
  C        -0.1664712859       -0.6835534249       13.6776861391
  C         1.8435652246       -0.2545790700        1.6639886111
  C         0.9953073316        2.0860438498        6.4739878578
  O         0.5171159122       -0.8362522912        4.1513423369
  O         3.7637059124        0.2906310642        9.5007149941
  O         2.2625964337        0.6797978077       15.6692435804
  O        -1.0288218980        0.8765403459        4.4072697211
  O         1.8930537579        1.4183208273       10.1197960818
  O         2.3717430725        2.9593577439       16.0100424418
  O         3.8630180507        1.9607224758        3.9154677256
  O         1.7975245902       -0.7822286791        9.7577018971
  O         0.4047888465        1.8494314253       15.9011533151
  O         2.8815983065       -2.4969333296       12.6928235433
  O         0.9585018640        0.6654691308        1.8084535669
  O        -0.3618196693        2.4695221937        6.9206928306
  O        -0.7044584609        3.7087303026       13.0078097980
  O         1.4535969211       -1.4664929111        1.2390396965
  O         1.2230987494        0.7498827946        6.8324541680
  O         0.6030204623        0.0256331056       12.8656078342
  O         3.1043047779       -0.0600061975        1.7988350813
  O         1.8846043507        2.9536013872        7.2040452780
 Ca         3.6999341975       -1.3778210287       -0.0270939590
 Ca         6.5859636159       -1.1853596111        5.7381539134
 Ca         5.7767372743        1.0978477098       10.9656181833
 Ca         3.2168285130       -2.1322359082        8.6157106244
 Ca         7.2926412628       -0.4280715641       14.3918020085
 Ca         5.2250754298        0.9211901706        2.2181034585
  C         3.1344730904       -3.1856814902        3.8229981343
  C         6.4738810220       -1.5285655756        9.0937340416
  C         4.8969759279        0.6059798835       15.4059740425
  C         4.1767524617       -2.5417472262       12.5208001934
  C         7.0719501395       -1.2986053845        0.5686292946
  C         4.6910667695        0.5781907638        6.7337747808
  O         5.4133297724       -3.9781107583        4.1111852018
  O         9.8291541711       -2.4757510345       10.1870854951
  O         7.8444130847        0.3271649218       16.4535796843
  O         4.5064791068       -0.5225053705        4.0415569259
  O         6.6547599672       -0.4418154143        9.7195566159
  O         5.1930839006        1.6744263657       14.7655791408
  O         8.2276694005       -1.1427382338        4.2235865265
  O         5.5230490119       -2.3357587679        9.3207179611
  O         4.7844432740        0.6527798512       16.6917667709
  O         7.8904267770       -3.6925561550       11.7419546215
  O         6.0346957570       -1.0486519548        1.3212501928
  O         3.9211604792        1.5258584138        6.5016268401
  O         4.0618160068        1.2141229029       12.3316292966
  O         6.6960380931       -5.1276493096        1.7687720730
  O         4.7276844584       -1.9089632674        6.7685447267
  O         4.8683182962       -1.6252638728       12.0341801946
  O         8.2613347083       -1.3022397525        1.0334907552
  O         5.9269632387        0.6086917943        6.9408202477
 Ca        -0.1731552125        3.8749085847       -0.4630487770
 Ca         3.3794717543        4.2612417935        5.9536713463
 Ca         3.1200542663        7.2869977535       11.3888289709
 Ca         0.5214274126        4.1520477885        8.4000684058
 Ca         3.3789448438        4.7563036977       14.0597653731
 Ca         2.1669853084        6.0756404056        2.6916009810
  C        -0.3856861401        5.6201256966        4.1041765219
  C         3.2065519373        4.2309606074       10.6979964735
  C         1.8056276939        6.4656348591       16.4292998678
  C        -0.1199484096        4.8713044410       13.1110246877
  C         3.0881789804        3.5543010194        1.5839622250
  C         2.4892020171        6.8300106285        7.9980190317
  O         1.2580939729        2.2830312461        5.1181904855
  O         4.3523130881        3.6217405493       10.5478006076
  O         2.8276087970        6.1851856644       15.7139995329
  O         0.2331263619        6.8117833856        3.9313942574
  O         4.0734805315        7.0952941396        9.4261911680
  O         2.5756016823       10.1766140643       15.6958625209
  O         3.4891666927        6.0472899230        4.4439168798
  O         2.3181767173        4.0611956595        9.7800048807
  O         0.6061233847        6.0770454352       16.2104198130
  O         2.7669162326        2.6741924713       13.3177940135
  O         1.0432981174        4.7799439512        1.3185896527
  O        -1.0440016162        8.0073575203        6.7200593924
  O        -0.2454568579        8.1174646049       14.7445209938
  O         3.5875160049        2.4534039203        1.3151914890
  O         2.2480785906        5.7231641622        7.3520269233
  O         0.9711851025        5.0685251354       13.6767454148
  O         3.6862883943        4.6754618546        1.6704698955
  O         3.0717904536        7.8235649199        7.4180045234
 Ca         5.0345139431        3.0270659783       -0.4209679738
 Ca         7.4663752614        2.7080662481        6.1372080579
 Ca         6.0740598141        5.1234834608       11.4413416331
 Ca         3.6616656710        2.5522272017        8.6085254986
 Ca         7.2608381048        2.6201196507       13.8391799936
 Ca         5.8439438327        5.4123907754        2.8217723384
  C         4.9444255752        2.6044140226        4.2162781014
  C         8.1812318954        3.2941630534        9.9952275140
  C         6.7490279158        5.3403124490       15.4801470049
  C         3.9521065427        2.3856231618       12.8508799727
  C         7.5221095063        2.7725631902        1.6175038743
  C         5.9859038474        4.8743576342        7.1360786275
  O         6.0636071437        1.9703193914        4.3654248900
  O         9.3945971403        2.7470099693        9.9968086926
  O         7.7886102813        4.5676280520       15.5817105531
  O         4.8716325424        3.9090235077        4.3023806065
  O         8.0906271366        4.5990156574       10.1274847511
  O         6.8792163270        6.6207047125       15.6169336777
  O         7.6441317623        4.3914459633        4.2883378110
  O         7.1396195869        2.5748870383        9.8575536971
  O         5.5804586763        4.7844274121       15.2447394741
  O         7.3920042392        0.6987462296       12.4869126785
  O         6.3728106550        3.4134962222        1.3911681537
  O         5.3139331608        5.8988920289        6.8699290966
  O         4.5103186359        6.7625748238       13.2024867161
  O         7.5227360161        1.5632810267        1.9734604884
  O         5.3948512745        3.6689810504        7.2239942556
  O         4.9490154158        3.2449641612       12.9246438765
  O         8.6431329352        3.4453878790        1.5209009030
  O         7.3168875198        4.8591736950        7.2290910732
     120
 i =      280, E =     -2172.7859196989
 Ca         0.0489729203       -0.4270101486       -0.5285213774
 Ca         2.4252005371        0.3262251303        4.9286467657
 Ca         0.7742090384        2.1946609661       11.9711245451
 Ca        -0.1650797705        0.4502460013        8.5107292597
 Ca         2.8039038791       -0.3097973241       13.6068423178
 Ca         0.0779964219        2.4065838008        3.1116154443
  C        -0.6060045917       -0.3003657131        4.2832000216
  C         2.4936427742        0.2994912225        9.8297258354
  C         1.7252729999        1.8547649619       15.8551335261
  C        -0.1688220814       -0.6891385755       13.6841313775
  C         1.8374163047       -0.2567034907        1.6619384749
  C         0.9925945046        2.0860670226        6.4738758086
  O         0.5156457811       -0.8366575534        4.1514412741
  O         3.7652262067        0.2945681407        9.5012559200
  O         2.2696370114        0.6794205455       15.6689511863
  O        -1.0336242155        0.8696459480        4.4117176119
  O         1.8918637868        1.4216464320       10.1175271126
  O         2.3796131688        2.9608230327       16.0084651038
  O         3.8663930342        1.9582992196        3.9127579032
  O         1.7998293442       -0.7802647260        9.7571835079
  O         0.4112048740        1.8466125374       15.9008638493
  O         2.8800012054       -2.4999795773       12.6870344658
  O         0.9518802826        0.6630961900        1.8093772891
  O        -0.3633910376        2.4689581582        6.9206018379
  O        -0.7052429399        3.7071649183       13.0089940872
  O         1.4499463311       -1.4660386444        1.2279598082
  O         1.2245627799        0.7505837471        6.8331071913
  O         0.5992644780        0.0238258352       12.8712721591
  O         3.0983269226       -0.0666995751        1.8059640503
  O         1.8815376950        2.9595242831        7.1989587538
 Ca         3.6974087301       -1.3742322677       -0.0325160347
 Ca         6.5834431426       -1.1804671314        5.7362005888
 Ca         5.7755746320        1.1033768359       10.9631350451
 Ca         3.2163543683       -2.1289604898        8.6112057443
 Ca         7.2844811266       -0.4206646038       14.3923816694
 Ca         5.2236546346        0.9162133715        2.2179525417
  C         3.1319010303       -3.1812675581        3.8290199780
  C         6.4738618517       -1.5244966661        9.0930796020
  C         4.8937991984        0.6103441470       15.4136611566
  C         4.1758538436       -2.5428197261       12.5186757363
  C         7.0712010726       -1.3031888832        0.5709167267
  C         4.6862195448        0.5781137063        6.7351047154
  O         5.4101499998       -3.9827410554        4.1057128933
  O         9.8330748552       -2.4690881710       10.1853915785
  O         7.8444432923        0.3334037502       16.4523478893
  O         4.5207658587       -0.5260699967        4.0500379772
  O         6.6574064019       -0.4398718128        9.7206814372
  O         5.1922895636        1.6741464150       14.7660063211
  O         8.2266737673       -1.1480444464        4.2230422500
  O         5.5227867337       -2.3323482543        9.3174732306
  O         4.7864354027        0.6606795641       16.6994247579
  O         7.8951537497       -3.6829670718       11.7383976196
  O         6.0359987353       -1.0524212941        1.3255401967
  O         3.9153995007        1.5260059780        6.5035423880
  O         4.0639241143        1.2095210459       12.3348776753
  O         6.7024953044       -5.1371470041        1.7748087457
  O         4.7229707340       -1.9067445077        6.7667794450
  O         4.8695032903       -1.6234757270       12.0404182723
  O         8.2627694357       -1.3064521779        1.0292044050
  O         5.9225427751        0.6085590364        6.9399481912
 Ca        -0.1757903385        3.8718695760       -0.4621663611
 Ca         3.3814410089        4.2607192301        5.9537394350
 Ca         3.1294574921        7.2951534455       11.3895132068
 Ca         0.5206478340        4.1540377222        8.4002366999
 Ca         3.3750718672        4.7586135259       14.0569690416
 Ca         2.1677882906        6.0665640055        2.6896176619
  C        -0.3874665632        5.6172141200        4.1007523107
  C         3.2052897400        4.2336250549       10.6987963880
  C         1.8032742054        6.4662998535       16.4312954256
  C        -0.1215461714        4.8702575357       13.1102442857
  C         3.0929549692        3.5481809895        1.5824550358
  C         2.4898290609        6.8331816873        7.9961514278
  O         1.2524481009        2.2795558790        5.1158033866
  O         4.3505274847        3.6217311245       10.5446807583
  O         2.8239834101        6.1915794611       15.7114707130
  O         0.2357501651        6.8070635142        3.9287485182
  O         4.0728814810        7.0954906656        9.4202417419
  O         2.5809633661       10.1836195013       15.6942177902
  O         3.4922836609        6.0420210757        4.4385477063
  O         2.3117691818        4.0627763000        9.7853596722
  O         0.6048444211        6.0746970747       16.2143588492
  O         2.7653528452        2.6755289046       13.3097419185
  O         1.0476325742        4.7683328699        1.3167675669
  O        -1.0472699641        8.0062769418        6.7215815983
  O        -0.2563183338        8.1178897215       14.7604565389
  O         3.5899648927        2.4471532199        1.3120899657
  O         2.2514152305        5.7253115431        7.3511078236
  O         0.9691474909        5.0669063643       13.6773233135
  O         3.6885529970        4.6708946830        1.6653693240
  O         3.0711365002        7.8275790148        7.4160668039
 Ca         5.0422964282        3.0320910697       -0.4198521273
 Ca         7.4651976751        2.7094305852        6.1389772845
 Ca         6.0718754352        5.1194224168       11.4358523163
 Ca         3.6544786686        2.5529827179        8.6059900499
 Ca         7.2541528283        2.6260666036       13.8399178375
 Ca         5.8414638054        5.4173598112        2.8231628321
  C         4.9469366006        2.6035276899        4.2158597042
  C         8.1851476175        3.2972827540        9.9984525310
  C         6.7514396906        5.3390995463       15.4742275206
  C         3.9518259614        2.3832055778       12.8497470682
  C         7.5208892293        2.7769395697        1.6200194036
  C         5.9862180992        4.8722308956        7.1367024145
  O         6.0666021836        1.9719201992        4.3656483792
  O         9.3972428823        2.7482310610        9.9981204214
  O         7.7901284270        4.5671517756       15.5796367929
  O         4.8747949897        3.9081931841        4.3043100462
  O         8.0969774758        4.6029466663       10.1266886360
  O         6.8825145926        6.6190273916       15.6101042120
  O         7.6463814260        4.3917919599        4.2895750238
  O         7.1409738123        2.5805061151        9.8611048640
  O         5.5828840650        4.7857992238       15.2374039168
  O         7.3922564214        0.7027295583       12.4870389548
  O         6.3724008832        3.4182600175        1.3929317873
  O         5.3196596644        5.9005565070        6.8708103515
  O         4.5096055540        6.7617261059       13.2044804696
  O         7.5213394925        1.5679561121        1.9777858954
  O         5.3919909926        3.6679544598        7.2255462292
  O         4.9490095174        3.2422635152       12.9248631945
  O         8.6435566650        3.4469302853        1.5215465648
  O         7.3167742491        4.8516096479        7.2279089006
     120
 i =      281, E =     -2172.7892307681
 Ca         0.0456384389       -0.4289479473       -0.5368678296
 Ca         2.4254131228        0.3288441451        4.9237020778
 Ca         0.7628431899        2.1836398142       11.9735726209
 Ca        -0.1661138585        0.4517660597        8.5051417228
 Ca         2.8031570351       -0.3149755607       13.6063143895
 Ca         0.0723473820        2.4002746007        3.1099002992
  C        -0.6097594461       -0.3058667570        4.2852251747
  C         2.4943765682        0.3023898165        9.8305387351
  C         1.7324243071        1.8555523540       15.8550827816
  C        -0.1709245443       -0.6945326494       13.6905938932
  C         1.8320475753       -0.2588370546        1.6597940539
  C         0.9901953902        2.0869892375        6.4727883597
  O         0.5140088368       -0.8369571310        4.1513943304
  O         3.7664691323        0.2981419799        9.5027923247
  O         2.2773395190        0.6796785245       15.6688646702
  O        -1.0384209283        0.8630235565        4.4163990835
  O         1.8912545084        1.4248578135       10.1150037078
  O         2.3869414110        2.9624775178       16.0063830593
  O         3.8690895177        1.9556023101        3.9102339839
  O         1.8018824189       -0.7777497223        9.7567316242
  O         0.4192817606        1.8440995544       15.9007214171
  O         2.8787628031       -2.5026240400       12.6816170835
  O         0.9453258196        0.6601782579        1.8092628219
  O        -0.3640661545        2.4684865949        6.9207070723
  O        -0.7057573824        3.7054345859       13.0101340454
  O         1.4472030828       -1.4649260404        1.2181301346
  O         1.2252484461        0.7521625734        6.8342954330
  O         0.5962490446        0.0229767400       12.8780129759
  O         3.0929866080       -0.0734936324        1.8131279666
  O         1.8793655893        2.9661211542        7.1931962445
 Ca         3.6952183912       -1.3703785282       -0.0377073744
 Ca         6.5808592150       -1.1759189105        5.7337309616
 Ca         5.7741442210        1.1082386932       10.9601167131
 Ca         3.2159304535       -2.1255083145        8.6061371265
 Ca         7.2757346863       -0.4137279699       14.3928758488
 Ca         5.2224075269        0.9108284041        2.2186394802
  C         3.1293159134       -3.1766353814        3.8357033702
  C         6.4739054152       -1.5217068688        9.0925798997
  C         4.8908504809        0.6138815685       15.4213234290
  C         4.1753812644       -2.5435855265       12.5167684330
  C         7.0702553208       -1.3076395994        0.5736490161
  C         4.6822431390        0.5781237355        6.7364705317
  O         5.4060867638       -3.9876832393        4.0997962934
  O         9.8365332183       -2.4625153156       10.1836191836
  O         7.8438198561        0.3394974073       16.4510364249
  O         4.5341145920       -0.5274031276        4.0610515194
  O         6.6597084966       -0.4384258704        9.7221812128
  O         5.1913921818        1.6731998285       14.7672431415
  O         8.2262979508       -1.1528453811        4.2228046234
  O         5.5213777869       -2.3291940328        9.3146648631
  O         4.7889365252        0.6682797739       16.7076965645
  O         7.9013071770       -3.6733770312       11.7353024123
  O         6.0371905818       -1.0557723117        1.3296464028
  O         3.9097999145        1.5255492753        6.5047067888
  O         4.0663077600        1.2048183562       12.3388022233
  O         6.7085568656       -5.1468672068        1.7815115262
  O         4.7176229888       -1.9052990672        6.7635849547
  O         4.8703867328       -1.6214228028       12.0478786171
  O         8.2640056427       -1.3108540542        1.0257030107
  O         5.9183433788        0.6086353506        6.9394659617
 Ca        -0.1781857407        3.8688577630       -0.4606146450
 Ca         3.3828717513        4.2606454437        5.9526769277
 Ca         3.1383553364        7.3046374665       11.3899152718
 Ca         0.5191831725        4.1567490597        8.4002133063
 Ca         3.3710274330        4.7596801536       14.0543993197
 Ca         2.1673367660        6.0581771173        2.6876335623
  C        -0.3892626215        5.6133861287        4.0974820240
  C         3.2032931682        4.2373601178       10.6994204434
  C         1.8008584037        6.4664146963       16.4332310147
  C        -0.1222998223        4.8687296136       13.1087481601
  C         3.0980436887        3.5422832406        1.5814925444
  C         2.4900254670        6.8368264484        7.9940153132
  O         1.2463681509        2.2771315160        5.1119023592
  O         4.3477003940        3.6221231436       10.5414383034
  O         2.8200362818        6.1978295707       15.7081157779
  O         0.2395924587        6.8026381079        3.9265564112
  O         4.0727351482        7.0956664361        9.4151112248
  O         2.5853722319       10.1909230840       15.6926247229
  O         3.4963007002        6.0366432613        4.4336192145
  O         2.3048051028        4.0639579563        9.7912371094
  O         0.6044689544        6.0725392693       16.2187308830
  O         2.7635437521        2.6773035173       13.3014639905
  O         1.0518772349        4.7578308967        1.3147976368
  O        -1.0505610277        8.0058282587        6.7226104157
  O        -0.2671644044        8.1176858619       14.7757129830
  O         3.5927872923        2.4409510642        1.3089979898
  O         2.2555827860        5.7275577764        7.3506065616
  O         0.9681196910        5.0650203682       13.6770172983
  O         3.6913587431        4.6660984627        1.6604943858
  O         3.0701756075        7.8321192521        7.4142030269
 Ca         5.0500711181        3.0380462465       -0.4185727156
 Ca         7.4639599573        2.7101921271        6.1391544370
 Ca         6.0701300186        5.1150739911       11.4297670373
 Ca         3.6474670912        2.5537312507        8.6037464242
 Ca         7.2475392151        2.6321540223       13.8406063011
 Ca         5.8391490851        5.4219939618        2.8258903399
  C         4.9488493846        2.6023792336        4.2156267298
  C         8.1882126641        3.3000941365       10.0012121201
  C         6.7534830919        5.3381690983       15.4683244753
  C         3.9517214527        2.3807154473       12.8488152788
  C         7.5198921086        2.7811206722        1.6220128598
  C         5.9862436199        4.8705036188        7.1374726312
  O         6.0691312676        1.9740776692        4.3662908933
  O         9.3989049514        2.7493575884        9.9991742108
  O         7.7910921961        4.5663602768       15.5776616283
  O         4.8778624663        3.9070017194        4.3056285175
  O         8.1027604748        4.6066158648       10.1252931931
  O         6.8850204813        6.6179977617       15.6029056234
  O         7.6482255737        4.3918463759        4.2903171982
  O         7.1416663414        2.5861782990        9.8645318653
  O         5.5855373938        4.7868807529       15.2306891407
  O         7.3917666783        0.7071777177       12.4874446449
  O         6.3727960673        3.4234567841        1.3942479137
  O         5.3257382844        5.9024602557        6.8714514060
  O         4.5088021939        6.7595569835       13.2061641797
  O         7.5201842732        1.5720798507        1.9818645657
  O         5.3894068742        3.6675509260        7.2270170056
  O         4.9489202112        3.2399295703       12.9250950454
  O         8.6440052306        3.4487300440        1.5223501689
  O         7.3163747005        4.8446531527        7.2285570790
     120
 i =      282, E =     -2172.7926698504
 Ca         0.0416255620       -0.4309985589       -0.5450826386
 Ca         2.4266789985        0.3306850700        4.9196679551
 Ca         0.7518998770        2.1730901530       11.9752672171
 Ca        -0.1678705103        0.4529231068        8.4994441223
 Ca         2.8023287711       -0.3203110758       13.6058728900
 Ca         0.0684972807        2.3943117047        3.1083904082
  C        -0.6129001518       -0.3108712422        4.2872506738
  C         2.4952074090        0.3052969953        9.8313168568
  C         1.7405170268        1.8567642037       15.8539255555
  C        -0.1735768360       -0.6991523940       13.6968528863
  C         1.8268481964       -0.2603542934        1.6573042376
  C         0.9878518812        2.0879702151        6.4721269607
  O         0.5121990950       -0.8372609446        4.1513486940
  O         3.7675734689        0.3011561661        9.5047449344
  O         2.2854395365        0.6810584668       15.6687980380
  O        -1.0424179221        0.8564663530        4.4213157242
  O         1.8911642418        1.4281213397       10.1120631948
  O         2.3936333886        2.9644958135       16.0032601416
  O         3.8719723459        1.9525129652        3.9073979420
  O         1.8037222890       -0.7750712838        9.7561978321
  O         0.4275128316        1.8417151849       15.9008216055
  O         2.8770916202       -2.5056126618       12.6760204205
  O         0.9386788756        0.6572099066        1.8086925888
  O        -0.3643467203        2.4681469927        6.9210185391
  O        -0.7065004962        3.7036077502       13.0112083443
  O         1.4454265891       -1.4619315697        1.2082593860
  O         1.2254643192        0.7538599076        6.8354524378
  O         0.5930490173        0.0227217344       12.8858537124
  O         3.0878180432       -0.0806027700        1.8199966997
  O         1.8773049049        2.9725339004        7.1880245586
 Ca         3.6929741382       -1.3665910621       -0.0430649535
 Ca         6.5778441615       -1.1708802859        5.7310335688
 Ca         5.7733714065        1.1130555882       10.9579211390
 Ca         3.2152151667       -2.1220747752        8.6015269154
 Ca         7.2662789187       -0.4070509902       14.3928602354
 Ca         5.2218541196        0.9049820522        2.2201250413
  C         3.1270409859       -3.1720995472        3.8433018290
  C         6.4736694079       -1.5190340333        9.0921072545
  C         4.8887154632        0.6177688912       15.4284788710
  C         4.1742307517       -2.5446800192       12.5147492313
  C         7.0689491788       -1.3118490724        0.5761914919
  C         4.6785658848        0.5782747749        6.7382549472
  O         5.4024052041       -3.9925570277        4.0936028428
  O         9.8404562518       -2.4565503128       10.1815375709
  O         7.8435104131        0.3456625534       16.4486494646
  O         4.5491570136       -0.5276871403        4.0718556842
  O         6.6620892349       -0.4367847273        9.7237384143
  O         5.1907137491        1.6730073296       14.7688470628
  O         8.2257371414       -1.1571563220        4.2225172394
  O         5.5195001854       -2.3261215183        9.3123922405
  O         4.7924679555        0.6756083433       16.7159002691
  O         7.9080357081       -3.6643147484       11.7314616673
  O         6.0379016882       -1.0585468017        1.3330903816
  O         3.9038146334        1.5249493124        6.5064078456
  O         4.0682303624        1.1996860673       12.3419126759
  O         6.7156909026       -5.1561136489        1.7882081197
  O         4.7119461227       -1.9039676230        6.7605453208
  O         4.8711387006       -1.6194211140       12.0556062196
  O         8.2646815767       -1.3151045845        1.0222381266
  O         5.9144283838        0.6086055554        6.9388473109
 Ca        -0.1814598169        3.8654126641       -0.4593525190
 Ca         3.3843994326        4.2607183921        5.9519303644
 Ca         3.1473550028        7.3137763916       11.3902879156
 Ca         0.5174369807        4.1594533210        8.4004113092
 Ca         3.3670323415        4.7605957489       14.0515804582
 Ca         2.1668908293        6.0492915923        2.6854147158
  C        -0.3909489161        5.6094468520        4.0942542918
  C         3.2012633446        4.2414969007       10.6997045139
  C         1.7982745150        6.4660694567       16.4353424146
  C        -0.1230059537        4.8669195620       13.1070049356
  C         3.1036767918        3.5367167387        1.5806915329
  C         2.4901534808        6.8407203065        7.9915576562
  O         1.2404806427        2.2750425287        5.1079067200
  O         4.3444824409        3.6222081860       10.5380323755
  O         2.8156093036        6.2038888496       15.7046319948
  O         0.2433069278        6.7977931366        3.9241581665
  O         4.0727776051        7.0953179984        9.4098525388
  O         2.5895134973       10.1986331656       15.6902555413
  O         3.5005489503        6.0316976169        4.4288319816
  O         2.2982557504        4.0648406845        9.7971384163
  O         0.6042029461        6.0699378465       16.2233182859
  O         2.7624168957        2.6789020607       13.2929229157
  O         1.0560413506        4.7472809896        1.3125099963
  O        -1.0539557562        8.0058687810        6.7239777706
  O        -0.2778502083        8.1163919704       14.7916194970
  O         3.5957606276        2.4352757557        1.3072420315
  O         2.2600349174        5.7295093359        7.3503594982
  O         0.9672118033        5.0632121237       13.6766287499
  O         3.6946906072        4.6618288880        1.6558554737
  O         3.0695794314        7.8362633113        7.4120458246
 Ca         5.0570526749        3.0433624913       -0.4168691969
 Ca         7.4630710411        2.7110068028        6.1393039686
 Ca         6.0675741385        5.1107757191       11.4240129209
 Ca         3.6409858729        2.5546540415        8.6017283709
 Ca         7.2410814805        2.6383290705       13.8410511940
 Ca         5.8370664701        5.4266659514        2.8287823541
  C         4.9505475841        2.6012723491        4.2154382474
  C         8.1907329212        3.3025260632       10.0038488388
  C         6.7553866476        5.3371963151       15.4628718212
  C         3.9514679076        2.3777188503       12.8476524049
  C         7.5186289543        2.7852534152        1.6237562715
  C         5.9862714688        4.8689569505        7.1382169348
  O         6.0714829761        1.9764344448        4.3675643458
  O         9.3997336886        2.7497981688        9.9997849950
  O         7.7920101391        4.5660448455       15.5759963248
  O         4.8809142505        3.9057869656        4.3066893706
  O         8.1084039001        4.6101380080       10.1237811697
  O         6.8865266225        6.6171526518       15.5958616224
  O         7.6501678006        4.3915332505        4.2910066462
  O         7.1418342250        2.5921291455        9.8683857198
  O         5.5884907131        4.7872575730       15.2253779715
  O         7.3918687561        0.7116133325       12.4880280571
  O         6.3730792703        3.4285736102        1.3958796120
  O         5.3322258862        5.9044844207        6.8721322261
  O         4.5075581582        6.7571833083       13.2075898493
  O         7.5193089380        1.5758723803        1.9854992172
  O         5.3874172706        3.6673201485        7.2285907541
  O         4.9491209965        3.2370290810       12.9249890999
  O         8.6440178039        3.4508385995        1.5225805919
  O         7.3154973968        4.8382329449        7.2293119614
     120
 i =      283, E =     -2172.7959941905
 Ca         0.0371098245       -0.4330526399       -0.5533534750
 Ca         2.4289522239        0.3316498979        4.9166199957
 Ca         0.7416020061        2.1630200709       11.9765678868
 Ca        -0.1697950516        0.4538806185        8.4936793260
 Ca         2.8014653489       -0.3259985756       13.6047640182
 Ca         0.0668931514        2.3885636692        3.1075229910
  C        -0.6162662286       -0.3157816994        4.2891003640
  C         2.4958026886        0.3079878036        9.8316593968
  C         1.7451034981        1.8576171052       15.8525515439
  C        -0.1767608587       -0.7031284375       13.7033970269
  C         1.8215492891       -0.2612402034        1.6549083172
  C         0.9851264878        2.0891973397        6.4711695983
  O         0.5094551373       -0.8377228961        4.1514557279
  O         3.7684622568        0.3039426254        9.5064724088
  O         2.2939287745        0.6828483594       15.6692207103
  O        -1.0456936081        0.8504048914        4.4266188734
  O         1.8912511921        1.4311691523       10.1084263175
  O         2.3994064062        2.9666469714       15.9995764575
  O         3.8752195020        1.9491964502        3.9046069739
  O         1.8049302223       -0.7721883718        9.7557051491
  O         0.4356517538        1.8397698408       15.9010560573
  O         2.8752454147       -2.5090812953       12.6701078246
  O         0.9319805720        0.6542127865        1.8081893862
  O        -0.3647559297        2.4672125978        6.9217364833
  O        -0.7072432451        3.7017916791       13.0125922491
  O         1.4440108585       -1.4582500378        1.1974470222
  O         1.2249630637        0.7559141060        6.8355881511
  O         0.5891191812        0.0221838900       12.8944862075
  O         3.0826135412       -0.0879978019        1.8262947736
  O         1.8747044457        2.9789127775        7.1831981998
 Ca         3.6908597863       -1.3623782379       -0.0483183772
 Ca         6.5746939891       -1.1651285163        5.7281251254
 Ca         5.7732598056        1.1177906591       10.9565141990
 Ca         3.2144447082       -2.1194094198        8.5978236926
 Ca         7.2562852948       -0.4007312005       14.3922311732
 Ca         5.2217855321        0.8986765958        2.2223731163
  C         3.1249451866       -3.1680258550        3.8509769641
  C         6.4732145155       -1.5165055534        9.0913859043
  C         4.8873589482        0.6219100246       15.4356244339
  C         4.1727098042       -2.5461382399       12.5124081297
  C         7.0676606774       -1.3158583326        0.5788188166
  C         4.6744721338        0.5783930732        6.7403405130
  O         5.3983809710       -3.9966783418        4.0874628812
  O         9.8454370283       -2.4511053076       10.1788647015
  O         7.8430708525        0.3517182843       16.4453797804
  O         4.5637673922       -0.5286077461        4.0824978705
  O         6.6645678984       -0.4351123931        9.7256201440
  O         5.1906685218        1.6736998314       14.7713708444
  O         8.2252596513       -1.1612543275        4.2221511860
  O         5.5172909715       -2.3230957214        9.3100617247
  O         4.7974897785        0.6821491261       16.7239326929
  O         7.9148377249       -3.6551183669       11.7273792158
  O         6.0382614779       -1.0608786316        1.3360600904
  O         3.8976267051        1.5242601606        6.5086319778
  O         4.0697198103        1.1940193328       12.3444859370
  O         6.7238109242       -5.1641191571        1.7950213648
  O         4.7067703832       -1.9028917561        6.7579948330
  O         4.8714980046       -1.6178855723       12.0629236099
  O         8.2649509950       -1.3192476571        1.0192511117
  O         5.9102699647        0.6077761757        6.9386065490
 Ca        -0.1857035708        3.8620295252       -0.4587442332
 Ca         3.3857367429        4.2608794647        5.9514835122
 Ca         3.1561244241        7.3224693310       11.3902475902
 Ca         0.5156016202        4.1618806636        8.4007514039
 Ca         3.3632411166        4.7609066292       14.0486628384
 Ca         2.1662371989        6.0400143845        2.6828250017
  C        -0.3925010766        5.6059458744        4.0909617480
  C         3.1997385964        4.2456339301       10.6996585012
  C         1.7956987581        6.4655034877       16.4376617541
  C        -0.1233446666        4.8648601470       13.1056534252
  C         3.1096081278        3.5314636402        1.5802798934
  C         2.4901300141        6.8444395043        7.9887521788
  O         1.2348423479        2.2734568866        5.1046807174
  O         4.3413107872        3.6216642310       10.5342737272
  O         2.8108171680        6.2101520131       15.7003554136
  O         0.2477054561        6.7927419084        3.9212122505
  O         4.0730431061        7.0942438192        9.4046478546
  O         2.5934502782       10.2066616372       15.6870013486
  O         3.5052796565        6.0266076504        4.4242647510
  O         2.2923010691        4.0658535987        9.8028462214
  O         0.6038556272        6.0671248147       16.2286161825
  O         2.7614187475        2.6803841561       13.2837993847
  O         1.0602390760        4.7364760278        1.3102043076
  O        -1.0576978903        8.0068756375        6.7256978693
  O        -0.2886423805        8.1175648160       14.8090097144
  O         3.5990786592        2.4296091585        1.3066360887
  O         2.2647063627        5.7311842242        7.3495619529
  O         0.9658423038        5.0612125274       13.6771387430
  O         3.6982203439        4.6577861884        1.6510197547
  O         3.0690580464        7.8403309460        7.4097069187
 Ca         5.0626605038        3.0482219534       -0.4150644526
 Ca         7.4624676245        2.7113840948        6.1398404836
 Ca         6.0641781455        5.1066440058       11.4185143131
 Ca         3.6348637238        2.5556184461        8.6001642535
 Ca         7.2348842381        2.6443228159       13.8410106377
 Ca         5.8347113714        5.4309410666        2.8316255340
  C         4.9521538244        2.6003170126        4.2154199376
  C         8.1927617333        3.3048524475       10.0060256552
  C         6.7573398875        5.3366124153       15.4581534318
  C         3.9510274043        2.3741393543       12.8462651978
  C         7.5173717617        2.7895061569        1.6252465883
  C         5.9863823839        4.8674856263        7.1387827895
  O         6.0739442274        1.9792015928        4.3690569147
  O         9.3995139630        2.7495266285        9.9999769951
  O         7.7931064229        4.5661512331       15.5750227865
  O         4.8841804059        3.9044368659        4.3072651891
  O         8.1139655819        4.6128984799       10.1219516714
  O         6.8872733521        6.6167042576       15.5889733511
  O         7.6529182765        4.3904083994        4.2918290370
  O         7.1414497463        2.5978468972        9.8729465802
  O         5.5921386560        4.7863034618       15.2212449738
  O         7.3927723468        0.7164695587       12.4884858073
  O         6.3734021867        3.4337078040        1.3978490254
  O         5.3391805180        5.9063935881        6.8726886623
  O         4.5062272567        6.7547996562       13.2092375065
  O         7.5189678720        1.5792850626        1.9887238538
  O         5.3862302372        3.6674353661        7.2303937706
  O         4.9493974964        3.2333920945       12.9242089889
  O         8.6436551591        3.4536182612        1.5222707163
  O         7.3144715929        4.8329045661        7.2304236332
     120
 i =      284, E =     -2172.7989632853
 Ca         0.0332198929       -0.4353302492       -0.5617853887
 Ca         2.4310384444        0.3325381612        4.9130744460
 Ca         0.7315191279        2.1538989919       11.9777573090
 Ca        -0.1718078747        0.4552746571        8.4883726811
 Ca         2.7999464681       -0.3315837866       13.6031581011
 Ca         0.0637093336        2.3836566329        3.1069724053
  C        -0.6204883804       -0.3208839730        4.2907521476
  C         2.4963727119        0.3107968457        9.8315361352
  C         1.7516834001        1.8581758112       15.8521909548
  C        -0.1794736272       -0.7074690511       13.7102365987
  C         1.8159187481       -0.2622798046        1.6532495592
  C         0.9823206203        2.0902560200        6.4693321661
  O         0.5067737007       -0.8382358005        4.1516017468
  O         3.7692993508        0.3071979533        9.5074030041
  O         2.3014070336        0.6837398709       15.6694504496
  O        -1.0494237088        0.8445051635        4.4320917583
  O         1.8907802455        1.4338200022       10.1052321574
  O         2.4055006980        2.9680500428       15.9965992057
  O         3.8789112543        1.9465504312        3.9014346978
  O         1.8062419175       -0.7693477013        9.7554178840
  O         0.4430007822        1.8386808758       15.9014689176
  O         2.8734332661       -2.5130416274       12.6643886518
  O         0.9253520770        0.6513948405        1.8083676100
  O        -0.3652943834        2.4658662985        6.9223691013
  O        -0.7082398250        3.7001405869       13.0139890389
  O         1.4417857480       -1.4555661778        1.1846982121
  O         1.2246275118        0.7578312039        6.8356584528
  O         0.5849633130        0.0210640216       12.9025575131
  O         3.0773303308       -0.0959525112        1.8328998536
  O         1.8718763165        2.9849108629        7.1781710865
 Ca         3.6885621161       -1.3579585519       -0.0530000439
 Ca         6.5711768325       -1.1591243392        5.7251461491
 Ca         5.7737755275        1.1231065610       10.9552190797
 Ca         3.2134557844       -2.1172266247        8.5945173994
 Ca         7.2464461342       -0.3939048664       14.3919752258
 Ca         5.2218006062        0.8928801796        2.2244122732
  C         3.1227725882       -3.1645465792        3.8582177691
  C         6.4727722608       -1.5138275309        9.0906950193
  C         4.8858163656        0.6260082636       15.4433642098
  C         4.1712492299       -2.5475262627       12.5102143426
  C         7.0668168797       -1.3194599346        0.5814414519
  C         4.6700059833        0.5786148453        6.7420500216
  O         5.3934460748       -4.0003372969        4.0819894509
  O         9.8505065064       -2.4452080079       10.1766476830
  O         7.8425100562        0.3577267073       16.4426289565
  O         4.5786022845       -0.5302020084        4.0925808758
  O         6.6667922240       -0.4333417575        9.7276019250
  O         5.1909105704        1.6741578113       14.7741175305
  O         8.2248599101       -1.1665987644        4.2217012071
  O         5.5150784330       -2.3194598546        9.3072920595
  O         4.8027432509        0.6886332638       16.7323799594
  O         7.9207065736       -3.6452509657       11.7228503083
  O         6.0387379785       -1.0630520254        1.3387537647
  O         3.8915284061        1.5235357075        6.5106640524
  O         4.0707550489        1.1885523893       12.3466799255
  O         6.7309769728       -5.1713877661        1.8016840063
  O         4.7016701180       -1.9029383084        6.7556022577
  O         4.8717421276       -1.6159372845       12.0696430789
  O         8.2655628875       -1.3229259990        1.0171353165
  O         5.9059456457        0.6069233104        6.9385920847
 Ca        -0.1898144150        3.8584745592       -0.4588202121
 Ca         3.3872743937        4.2615703522        5.9514483131
 Ca         3.1647122608        7.3312608519       11.3897591466
 Ca         0.5138115904        4.1643356408        8.4007243733
 Ca         3.3595744514        4.7609833581       14.0455737299
 Ca         2.1658501289        6.0301121465        2.6801222917
  C        -0.3937300393        5.6038498435        4.0878417409
  C         3.1979671441        4.2491757704       10.6992538868
  C         1.7935641671        6.4650643503       16.4393457069
  C        -0.1238214892        4.8626532906       13.1047761719
  C         3.1149821249        3.5259048351        1.5797214690
  C         2.4902195288        6.8478070082        7.9860347209
  O         1.2292876437        2.2717340946        5.1016385740
  O         4.3380421069        3.6208094659       10.5304809589
  O         2.8064627484        6.2164581778       15.6956121707
  O         0.2520911780        6.7877580915        3.9177182008
  O         4.0739232253        7.0930677945        9.3995618121
  O         2.5977999321       10.2146311380       15.6838261207
  O         3.5106868026        6.0208774453        4.4201339557
  O         2.2861720648        4.0671192393        9.8078607146
  O         0.6033684786        6.0642611778       16.2338925423
  O         2.7599315871        2.6816745806       13.2741657435
  O         1.0642491949        4.7252277539        1.3083122880
  O        -1.0616393297        8.0083111234        6.7267657059
  O        -0.2977694948        8.1202269931       14.8259155050
  O         3.6024911701        2.4235532971        1.3057550491
  O         2.2689213854        5.7327934438        7.3486057767
  O         0.9651468331        5.0589229468       13.6781145815
  O         3.7020480773        4.6531260457        1.6457422549
  O         3.0687070170        7.8441943087        7.4073595282
 Ca         5.0681495914        3.0527712407       -0.4135830558
 Ca         7.4618247061        2.7118135842        6.1410741925
 Ca         6.0611954597        5.1022934926       11.4131094486
 Ca         3.6281510094        2.5568100822        8.5991257576
 Ca         7.2289166366        2.6503931153       13.8408371317
 Ca         5.8320550175        5.4353312636        2.8342466338
  C         4.9540498438        2.5994870907        4.2155104366
  C         8.1951618683        3.3078144865       10.0080505381
  C         6.7600990564        5.3365611125       15.4537105471
  C         3.9499670597        2.3706718987       12.8448323778
  C         7.5165382541        2.7931779463        1.6270711132
  C         5.9867052948        4.8659066864        7.1393617213
  O         6.0764578786        1.9816562755        4.3701929016
  O         9.3994350720        2.7494289642       10.0001869020
  O         7.7953253991        4.5668870808       15.5741415415
  O         4.8871325225        3.9028032420        4.3080672526
  O         8.1196502834        4.6164741178       10.1205279774
  O         6.8882292088        6.6172732746       15.5818086967
  O         7.6552857265        4.3889307966        4.2926426502
  O         7.1420687599        2.6025948282        9.8778567979
  O         5.5965965360        4.7848293068       15.2161871462
  O         7.3935492641        0.7211785191       12.4889848091
  O         6.3742856976        3.4386793035        1.3997661264
  O         5.3462454738        5.9082609104        6.8734628644
  O         4.5053153639        6.7529050376       13.2115287977
  O         7.5191476444        1.5822067531        1.9924177271
  O         5.3839191638        3.6677540154        7.2321769908
  O         4.9489609129        3.2300449302       12.9229552897
  O         8.6432512811        3.4566380596        1.5223009815
  O         7.3144515617        4.8270989718        7.2315397832
     120
 i =      285, E =     -2172.8017647069
 Ca         0.0301309768       -0.4377486447       -0.5703419943
 Ca         2.4331790130        0.3332667801        4.9085539049
 Ca         0.7219651262        2.1465356412       11.9789503995
 Ca        -0.1740569778        0.4568908651        8.4839909182
 Ca         2.7980328400       -0.3369447151       13.6008946362
 Ca         0.0575094223        2.3799604626        3.1062071637
  C        -0.6249963268       -0.3261103782        4.2921208034
  C         2.4970099887        0.3136641913        9.8308217652
  C         1.7597669563        1.8582709724       15.8520203914
  C        -0.1815391540       -0.7123016048       13.7184249369
  C         1.8099336603       -0.2638465806        1.6524245639
  C         0.9796185482        2.0910100879        6.4664757678
  O         0.5041093990       -0.8385826088        4.1514075689
  O         3.7699727361        0.3110532442        9.5069009375
  O         2.3077842518        0.6831876579       15.6696415885
  O        -1.0541598715        0.8385665793        4.4376939875
  O         1.8897754897        1.4356810836       10.1029123515
  O         2.4120520534        2.9685239287       15.9945703217
  O         3.8828424517        1.9448173855        3.8979121465
  O         1.8078372744       -0.7666084416        9.7553329106
  O         0.4502828541        1.8382944882       15.9018175284
  O         2.8716038656       -2.5174986233       12.6587429107
  O         0.9194594590        0.6487023553        1.8096219588
  O        -0.3658644784        2.4639227997        6.9227523059
  O        -0.7097292809        3.6986689694       13.0154315782
  O         1.4379943685       -1.4552996900        1.1736453876
  O         1.2251496587        0.7593732026        6.8359911745
  O         0.5804984593        0.0194936975       12.9100002172
  O         3.0718477437       -0.1044380142        1.8401677738
  O         1.8686841192        2.9904252042        7.1728644414
 Ca         3.6861485665       -1.3534679489       -0.0569076032
 Ca         6.5673211797       -1.1534138268        5.7218787558
 Ca         5.7748659664        1.1290009606       10.9543441812
 Ca         3.2122952039       -2.1156979944        8.5914410956
 Ca         7.2364539662       -0.3868138358       14.3921455170
 Ca         5.2218257143        0.8870494526        2.2265131246
  C         3.1203802933       -3.1616201497        3.8654594318
  C         6.4725379921       -1.5108460000        9.0902678763
  C         4.8845948446        0.6298891169       15.4521736906
  C         4.1698959078       -2.5489212820       12.5081333540
  C         7.0666206336       -1.3228647228        0.5838827029
  C         4.6651835560        0.5788252808        6.7433553426
  O         5.3883569476       -4.0032804794        4.0774560437
  O         9.8552571468       -2.4399603117       10.1759077676
  O         7.8417192067        0.3634124595       16.4401865137
  O         4.5930029112       -0.5319425519        4.1008206068
  O         6.6687015562       -0.4313841766        9.7295892772
  O         5.1917006509        1.6744007895       14.7773912820
  O         8.2244617662       -1.1731154041        4.2212239278
  O         5.5131743644       -2.3150193817        9.3041785719
  O         4.8082396369        0.6949284308       16.7412727429
  O         7.9254128096       -3.6342948476       11.7173758576
  O         6.0392990293       -1.0650249922        1.3407825540
  O         3.8856148266        1.5229325347        6.5121035847
  O         4.0716299309        1.1833533960       12.3488708477
  O         6.7365447846       -5.1780198588        1.8080612339
  O         4.6969964225       -1.9036942109        6.7530988064
  O         4.8714984893       -1.6145167713       12.0745471359
  O         8.2664645742       -1.3260797855        1.0159218624
  O         5.9013323368        0.6061627060        6.9387826782
 Ca        -0.1934441485        3.8547591820       -0.4595261080
 Ca         3.3887807836        4.2630242788        5.9514158899
 Ca         3.1723968075        7.3403440188       11.3890770823
 Ca         0.5123056390        4.1671602383        8.4001481234
 Ca         3.3556663935        4.7608027136       14.0420062302
 Ca         2.1655989207        6.0197746141        2.6772197813
  C        -0.3945071326        5.6029795861        4.0851155997
  C         3.1963106852        4.2530612033       10.6984224283
  C         1.7919832489        6.4647666332       16.4402233425
  C        -0.1245677159        4.8605700836       13.1049364722
  C         3.1195927898        3.5197970739        1.5786066166
  C         2.4903984269        6.8508794834        7.9834098122
  O         1.2234517680        2.2699177610        5.0987073819
  O         4.3348248681        3.6195181405       10.5262021962
  O         2.8023529736        6.2224322606       15.6902234706
  O         0.2563513326        6.7837131235        3.9130964932
  O         4.0746261971        7.0914960036        9.3948301568
  O         2.6027145671       10.2224055051       15.6809892592
  O         3.5166347573        6.0136196895        4.4163042883
  O         2.2802891489        4.0693053307        9.8120203790
  O         0.6029226165        6.0613048954       16.2388783827
  O         2.7576558418        2.6829715045       13.2638489730
  O         1.0676523738        4.7141249146        1.3064143892
  O        -1.0659871704        8.0100916569        6.7271570979
  O        -0.3060558611        8.1221282092       14.8425346081
  O         3.6058804698        2.4170819405        1.3042599834
  O         2.2724210122        5.7344003643        7.3477354671
  O         0.9642808872        5.0565500194       13.6801166552
  O         3.7060263607        4.6477886212        1.6398792281
  O         3.0685979411        7.8474498113        7.4052535056
 Ca         5.0737214586        3.0577197831       -0.4123218346
 Ca         7.4605355232        2.7123209875        6.1430027892
 Ca         6.0590016856        5.0978378429       11.4081514119
 Ca         3.6210912511        2.5576995075        8.5986509626
 Ca         7.2235474061        2.6565549577       13.8404552582
 Ca         5.8287572819        5.4395976046        2.8367798608
  C         4.9560972409        2.5987722201        4.2155520330
  C         8.1980373201        3.3114656844       10.0101981748
  C         6.7635119849        5.3369596565       15.4493889756
  C         3.9485656964        2.3674637979       12.8431880553
  C         7.5161504217        2.7963742745        1.6291796504
  C         5.9872239883        4.8639599608        7.1403173352
  O         6.0790192552        1.9839549056        4.3710855013
  O         9.3997380920        2.7496148074       10.0008961183
  O         7.7987102318        4.5680941446       15.5732509775
  O         4.8896336677        3.9010076114        4.3088568862
  O         8.1254485194        4.6211868666       10.1200389757
  O         6.8896790029        6.6187279672       15.5739745156
  O         7.6569375722        4.3872308634        4.2931118012
  O         7.1443242589        2.6059609054        9.8832614028
  O         5.6016348773        4.7835631472       15.2096492049
  O         7.3938399793        0.7257444747       12.4901423798
  O         6.3759941010        3.4436504237        1.4014288942
  O         5.3532900778        5.9098042517        6.8745190329
  O         4.5050742918        6.7514131988       13.2141522517
  O         7.5198495532        1.5848950253        1.9967567574
  O         5.3799988892        3.6682409902        7.2338860159
  O         4.9478255614        3.2273830567       12.9213587718
  O         8.6430136532        3.4599388453        1.5228403008
  O         7.3153699024        4.8205342709        7.2329291330
     120
 i =      286, E =     -2172.8046588184
 Ca         0.0268866627       -0.4402932851       -0.5777029502
 Ca         2.4348586920        0.3330717696        4.9045448903
 Ca         0.7122804052        2.1410860825       11.9787773978
 Ca        -0.1775972304        0.4587376863        8.4795992770
 Ca         2.7953068059       -0.3433416996       13.5986484849
 Ca         0.0538524195        2.3765905272        3.1066227705
  C        -0.6293226747       -0.3316001765        4.2931798723
  C         2.4980351353        0.3165729337        9.8297511657
  C         1.7672100637        1.8589770610       15.8511740433
  C        -0.1846002970       -0.7144258314       13.7269193519
  C         1.8038662504       -0.2649552639        1.6514423492
  C         0.9770233266        2.0917103977        6.4642173510
  O         0.5017326804       -0.8390655800        4.1511394934
  O         3.7709476611        0.3150285028        9.5058493155
  O         2.3134145262        0.6831759594       15.6697753377
  O        -1.0578414854        0.8327365233        4.4430562612
  O         1.8886326009        1.4373305041       10.1000381386
  O         2.4176811690        2.9695611232       15.9917983139
  O         3.8868164065        1.9429010253        3.8942259037
  O         1.8097700261       -0.7638556265        9.7554565954
  O         0.4567738795        1.8386330058       15.9015274286
  O         2.8691912613       -2.5225198962       12.6520413289
  O         0.9138896837        0.6466208216        1.8107350606
  O        -0.3661873889        2.4623101954        6.9233013210
  O        -0.7110605147        3.6972588868       13.0166171469
  O         1.4345518055       -1.4539020648        1.1640779416
  O         1.2246087236        0.7606057858        6.8371475551
  O         0.5755331442        0.0192835038       12.9178536797
  O         3.0658084086       -0.1130636854        1.8472946235
  O         1.8652928563        2.9953800407        7.1684430030
 Ca         3.6830861779       -1.3496770231       -0.0604040649
 Ca         6.5627241358       -1.1465627002        5.7181041008
 Ca         5.7771691449        1.1354265017       10.9546767917
 Ca         3.2107923348       -2.1142238180        8.5884979198
 Ca         7.2267633488       -0.3797957345       14.3918411982
 Ca         5.2221032792        0.8811218487        2.2298413201
  C         3.1184161967       -3.1593362197        3.8727030522
  C         6.4724675014       -1.5077803450        9.0900228959
  C         4.8837364603        0.6343829027       15.4601712010
  C         4.1683040521       -2.5505098713       12.5064188755
  C         7.0664607823       -1.3258145353        0.5860593404
  C         4.6606761441        0.5797814844        6.7452907011
  O         5.3838418375       -4.0063074923        4.0728962397
  O         9.8613149739       -2.4341731781       10.1748586418
  O         7.8419855295        0.3677823404       16.4368462777
  O         4.6098006332       -0.5349293857        4.1091782160
  O         6.6705343571       -0.4291254416        9.7315506148
  O         5.1936440923        1.6754511587       14.7811157740
  O         8.2241915971       -1.1791387775        4.2204782517
  O         5.5117213459       -2.3107118329        9.3018553404
  O         4.8133748269        0.7006709303       16.7487043817
  O         7.9308778167       -3.6236663733       11.7108513133
  O         6.0395434865       -1.0659848296        1.3418302899
  O         3.8795112619        1.5229641648        6.5147698908
  O         4.0718369257        1.1777556708       12.3499200061
  O         6.7423934761       -5.1837369051        1.8138754339
  O         4.6922446713       -1.9046210068        6.7510354723
  O         4.8713968376       -1.6128918647       12.0803992817
  O         8.2670209529       -1.3290428342        1.0153803966
  O         5.8971714020        0.6063478829        6.9386486750
 Ca        -0.1982201947        3.8505461444       -0.4606009853
 Ca         3.3912126538        4.2644177533        5.9530376105
 Ca         3.1808430676        7.3489445549       11.3878709778
 Ca         0.5100357663        4.1701548414        8.3997744355
 Ca         3.3518903792        4.7604423658       14.0386699836
 Ca         2.1651616467        6.0088155961        2.6740322456
  C        -0.3951546952        5.6019932910        4.0824858139
  C         3.1934062178        4.2559484842       10.6970754731
  C         1.7902145366        6.4644978778       16.4407131587
  C        -0.1248577528        4.8583915527       13.1052212697
  C         3.1247462442        3.5142276246        1.5775227274
  C         2.4903769525        6.8542352793        7.9804060611
  O         1.2185099473        2.2681359773        5.0965336562
  O         4.3304115183        3.6177906758       10.5216440011
  O         2.7974393681        6.2284381909       15.6845962296
  O         0.2599537052        6.7782776082        3.9078605190
  O         4.0754415369        7.0893079081        9.3897683999
  O         2.6089190022       10.2295002433       15.6767983981
  O         3.5225111011        6.0067412593        4.4121633294
  O         2.2735090366        4.0710172054        9.8157955829
  O         0.6020809265        6.0586217326       16.2435164677
  O         2.7558020755        2.6839861337       13.2527098852
  O         1.0702855275        4.7032326989        1.3037286462
  O        -1.0704558501        8.0128292458        6.7270386510
  O        -0.3109396206        8.1249879043       14.8588322519
  O         3.6095585407        2.4107166812        1.3043227051
  O         2.2758441791        5.7357167727        7.3472524519
  O         0.9639658459        5.0538402083       13.6814791268
  O         3.7108398316        4.6437030957        1.6335530997
  O         3.0688995865        7.8498244032        7.4024696941
 Ca         5.0772737755        3.0604763179       -0.4105937405
 Ca         7.4597556516        2.7134422149        6.1454870942
 Ca         6.0551946717        5.0931031044       11.4036166805
 Ca         3.6144352250        2.5588921964        8.5987455315
 Ca         7.2182751030        2.6630158840       13.8403708613
 Ca         5.8259662254        5.4438676935        2.8390945634
  C         4.9578478512        2.5980232897        4.2158722287
  C         8.2002349273        3.3148603270       10.0124438756
  C         6.7666954454        5.3377071883       15.4460480725
  C         3.9469415250        2.3635366283       12.8408262926
  C         7.5154186545        2.7989657468        1.6314302315
  C         5.9881679541        4.8624520088        7.1409716800
  O         6.0816164262        1.9865216224        4.3729979028
  O         9.3988631996        2.7483835503       10.0011006010
  O         7.8032923233        4.5711359564       15.5720091611
  O         4.8921069938        3.8989571577        4.3101396748
  O         8.1312693531        4.6261058413       10.1196172753
  O         6.8894579509        6.6208806689       15.5658842760
  O         7.6586987800        4.3855330593        4.2943988600
  O         7.1467754801        2.6089152988        9.8910263194
  O         5.6065587222        4.7818979612       15.2047641219
  O         7.3957083759        0.7293746057       12.4908731477
  O         6.3773762301        3.4476620506        1.4036844999
  O         5.3600326170        5.9110792661        6.8758047651
  O         4.5041353358        6.7505067630       13.2173616177
  O         7.5214553691        1.5875917648        2.0021242984
  O         5.3765512592        3.6696032824        7.2357171773
  O         4.9467669647        3.2237719125       12.9186399484
  O         8.6415591846        3.4638049929        1.5221553271
  O         7.3163855991        4.8144061034        7.2335940423
     120
 i =      287, E =     -2172.8075349466
 Ca         0.0240380164       -0.4428048762       -0.5846850527
 Ca         2.4362996289        0.3331405100        4.9002666989
 Ca         0.7026265019        2.1367469554       11.9779762262
 Ca        -0.1816408638        0.4604504401        8.4758439614
 Ca         2.7913564462       -0.3498883494       13.5962184639
 Ca         0.0480151173        2.3737793108        3.1063032235
  C        -0.6333659412       -0.3370846278        4.2941169320
  C         2.4997688777        0.3193254966        9.8285003095
  C         1.7745931807        1.8596558646       15.8502485050
  C        -0.1863512683       -0.7180348651       13.7318154397
  C         1.7987609765       -0.2663589122        1.6511028883
  C         0.9749207232        2.0927290312        6.4611016927
  O         0.4998370854       -0.8395473910        4.1505886727
  O         3.7721474178        0.3195628727        9.5042716493
  O         2.3187610074        0.6831071614       15.6698753916
  O        -1.0620158801        0.8265184441        4.4483251033
  O         1.8877591341        1.4382724392       10.0981346553
  O         2.4237164353        2.9705123222       15.9897737414
  O         3.8901164437        1.9413868199        3.8898405116
  O         1.8121789099       -0.7611702275        9.7558815215
  O         0.4637551855        1.8393417224       15.9005876156
  O         2.8666494274       -2.5269936550       12.6449108320
  O         0.9093116063        0.6446430184        1.8108120813
  O        -0.3658824779        2.4611252148        6.9236774988
  O        -0.7122716964        3.6960241641       13.0172593461
  O         1.4311837119       -1.4527494477        1.1559661082
  O         1.2242332107        0.7618850545        6.8390876076
  O         0.5718142809        0.0198486754       12.9253659475
  O         3.0609483133       -0.1214211305        1.8556994234
  O         1.8625493575        2.9997189451        7.1634316938
 Ca         3.6797887595       -1.3466541630       -0.0635783997
 Ca         6.5578025807       -1.1403594832        5.7136914812
 Ca         5.7797403976        1.1420721612       10.9551073027
 Ca         3.2091865601       -2.1123869782        8.5843961122
 Ca         7.2171364209       -0.3730036046       14.3921113702
 Ca         5.2221550558        0.8752712931        2.2336192959
  C         3.1161611614       -3.1556929525        3.8797937073
  C         6.4728791518       -1.5049762224        9.0901010616
  C         4.8826516197        0.6379955131       15.4684425292
  C         4.1671001176       -2.5518799956       12.5058248843
  C         7.0666249804       -1.3287023951        0.5881376656
  C         4.6566181849        0.5811726981        6.7470158319
  O         5.3796221756       -4.0098179407        4.0686033320
  O         9.8665903060       -2.4268731997       10.1742404200
  O         7.8421155064        0.3707175634       16.4339920430
  O         4.6267208058       -0.5364910131        4.1177608413
  O         6.6720236386       -0.4266754056        9.7337802902
  O         5.1959391895        1.6752438777       14.7851931433
  O         8.2234974021       -1.1851164189        4.2193519219
  O         5.5104108888       -2.3059943526        9.3000090028
  O         4.8175068894        0.7065378319       16.7559633082
  O         7.9384010937       -3.6140898396       11.7053475646
  O         6.0397126089       -1.0668457670        1.3422454181
  O         3.8741112879        1.5230636275        6.5169647200
  O         4.0730746487        1.1727882918       12.3512145226
  O         6.7473641703       -5.1880220637        1.8192820346
  O         4.6886238296       -1.9058769561        6.7482325379
  O         4.8718987092       -1.6120396944       12.0874159031
  O         8.2675791415       -1.3319297407        1.0158197825
  O         5.8932849954        0.6073806991        6.9392296324
 Ca        -0.2022275682        3.8460321946       -0.4611007552
 Ca         3.3940894086        4.2667673837        5.9546164355
 Ca         3.1888495635        7.3586987335       11.3862559271
 Ca         0.5070069358        4.1741965895        8.3992960392
 Ca         3.3476506234        4.7595419536       14.0355474502
 Ca         2.1640307084        5.9980819239        2.6707251734
  C        -0.3952488623        5.5999145322        4.0804926982
  C         3.1890971588        4.2587586807       10.6956731817
  C         1.7888379432        6.4646248268       16.4404568018
  C        -0.1248922254        4.8561372545       13.1053733881
  C         3.1297663610        3.5084202529        1.5761926118
  C         2.4901072549        6.8573985295        7.9776355347
  O         1.2136630374        2.2663378637        5.0933695544
  O         4.3246931514        3.6162959171       10.5169250606
  O         2.7925176151        6.2341583244       15.6783277160
  O         0.2626696708        6.7713745148        3.9027527547
  O         4.0759979266        7.0872392163        9.3845873828
  O         2.6154741930       10.2360404397       15.6733476266
  O         3.5283022517        5.9992488995        4.4077971976
  O         2.2652886997        4.0721205459        9.8193293134
  O         0.6014085084        6.0561435948       16.2472518182
  O         2.7539385608        2.6855385408       13.2409813668
  O         1.0724823289        4.6942139436        1.3010355098
  O        -1.0750241151        8.0155853329        6.7258798727
  O        -0.3134620659        8.1268881906       14.8765870005
  O         3.6135279107        2.4045362400        1.3035907617
  O         2.2788549484        5.7370419745        7.3473442515
  O         0.9641708753        5.0508953851       13.6809482587
  O         3.7162520180        4.6391862215        1.6269874097
  O         3.0692804648        7.8517587112        7.3995935200
 Ca         5.0808487021        3.0629962180       -0.4085083712
 Ca         7.4585828741        2.7147828510        6.1473592603
 Ca         6.0517216444        5.0877415437       11.3988894485
 Ca         3.6076673676        2.5602439609        8.5991321998
 Ca         7.2130731109        2.6698185297       13.8408482944
 Ca         5.8232893396        5.4479893688        2.8419645354
  C         4.9594273949        2.5972834732        4.2163429602
  C         8.2024090604        3.3182495611       10.0148699780
  C         6.7694559067        5.3388545492       15.4424321389
  C         3.9456168589        2.3601591769       12.8380973365
  C         7.5148960486        2.8009571304        1.6339166542
  C         5.9888385467        4.8605126518        7.1419607600
  O         6.0839076389        1.9886516458        4.3750884032
  O         9.3974907447        2.7470917971       10.0016761867
  O         7.8081785208        4.5738905188       15.5700505870
  O         4.8942830192        3.8968228516        4.3113882370
  O         8.1363681355        4.6300046911       10.1195697198
  O         6.8887425676        6.6230234879       15.5563625325
  O         7.6591614467        4.3845631507        4.2955668590
  O         7.1488240429        2.6123601415        9.9002837443
  O         5.6108570045        4.7801801058       15.1994330402
  O         7.3968017795        0.7323196926       12.4920515971
  O         6.3792757895        3.4516117852        1.4059109861
  O         5.3661232699        5.9123588489        6.8769986536
  O         4.5029764744        6.7500204948       13.2203237765
  O         7.5227590250        1.5905667721        2.0083342557
  O         5.3719906214        3.6712942064        7.2372521238
  O         4.9454791832        3.2210600383       12.9155025595
  O         8.6401948082        3.4673934478        1.5216919913
  O         7.3177959754        4.8076012679        7.2345991042
     120
 i =      288, E =     -2172.8101577409
 Ca         0.0209627822       -0.4450091089       -0.5922220321
 Ca         2.4383990736        0.3326247541        4.8962666521
 Ca         0.6940054005        2.1322362717       11.9772245554
 Ca        -0.1852708836        0.4616701827        8.4722101409
 Ca         2.7883424453       -0.3559950425       13.5939557679
 Ca         0.0417977113        2.3711829842        3.1056527414
  C        -0.6370098013       -0.3420197435        4.2950835481
  C         2.5012783067        0.3219308899        9.8270890465
  C         1.7820515546        1.8601995762       15.8492795823
  C        -0.1878001215       -0.7221994548       13.7382611343
  C         1.7940629306       -0.2683858102        1.6507607703
  C         0.9729716139        2.0939318145        6.4574272311
  O         0.4976327094       -0.8403757079        4.1499828220
  O         3.7731564667        0.3237294124        9.5028210129
  O         2.3248150343        0.6826686510       15.6702166248
  O        -1.0662568521        0.8203000717        4.4538829554
  O         1.8869881957        1.4390850683       10.0961356069
  O         2.4297487241        2.9718904283       15.9874499126
  O         3.8929301568        1.9403145555        3.8858469294
  O         1.8139769960       -0.7585515389        9.7562125977
  O         0.4707703455        1.8397429661       15.8992962505
  O         2.8642468023       -2.5310570593       12.6372183760
  O         0.9054318017        0.6425807828        1.8111207802
  O        -0.3661467851        2.4596619959        6.9240367161
  O        -0.7134090480        3.6945694609       13.0178512357
  O         1.4272308615       -1.4519752220        1.1480141661
  O         1.2246300770        0.7637799972        6.8401869287
  O         0.5675990970        0.0204827198       12.9326916335
  O         3.0567397225       -0.1295263123        1.8645150121
  O         1.8596056645        3.0042939382        7.1578337249
 Ca         3.6765879191       -1.3433084230       -0.0665700534
 Ca         6.5527884523       -1.1343784507        5.7091020621
 Ca         5.7818930351        1.1481752802       10.9558364927
 Ca         3.2073039842       -2.1113143039        8.5810597177
 Ca         7.2066660699       -0.3669065425       14.3922131067
 Ca         5.2226548588        0.8689958309        2.2375252137
  C         3.1130761082       -3.1525959384        3.8873222560
  C         6.4734660310       -1.5017164174        9.0901835696
  C         4.8827316986        0.6415364403       15.4774837914
  C         4.1662016844       -2.5537232665       12.5054718860
  C         7.0673557346       -1.3320481985        0.5902817030
  C         4.6525617377        0.5822643389        6.7485899012
  O         5.3752408730       -4.0124255153        4.0648114900
  O         9.8708556985       -2.4199068108       10.1733916204
  O         7.8414930060        0.3724930124       16.4307346655
  O         4.6423271576       -0.5375009209        4.1258489000
  O         6.6738320692       -0.4241561664        9.7358907832
  O         5.1982133923        1.6745848227       14.7904421236
  O         8.2224731810       -1.1917549848        4.2179665097
  O         5.5096695568       -2.3005588050        9.2978280902
  O         4.8220506382        0.7127063613       16.7636610404
  O         7.9463403240       -3.6040117566       11.7001594221
  O         6.0401681964       -1.0684733213        1.3426829023
  O         3.8694606600        1.5232143853        6.5186652705
  O         4.0747067692        1.1685020272       12.3527221118
  O         6.7518489611       -5.1921075587        1.8236679615
  O         4.6857803367       -1.9067638362        6.7451366172
  O         4.8719587751       -1.6115450929       12.0938648865
  O         8.2682015881       -1.3347677625        1.0166156022
  O         5.8895159120        0.6085229300        6.9402911413
 Ca        -0.2061710582        3.8416115675       -0.4621370907
 Ca         3.3962171201        4.2696185075        5.9555257061
 Ca         3.1958142707        7.3685599632       11.3844867560
 Ca         0.5042539229        4.1781040921        8.3986166681
 Ca         3.3433019438        4.7583040954       14.0323659912
 Ca         2.1631229761        5.9872391770        2.6673897591
  C        -0.3955649400        5.5989108473        4.0795699087
  C         3.1854970403        4.2621199439       10.6943940508
  C         1.7876031565        6.4647508075       16.4397947497
  C        -0.1251829245        4.8539852105       13.1059819005
  C         3.1344749656        3.5029368372        1.5748858419
  C         2.4896876625        6.8596817145        7.9752086114
  O         1.2077969011        2.2650629834        5.0904507293
  O         4.3189539084        3.6147342367       10.5122190136
  O         2.7875440394        6.2398398713       15.6719262208
  O         0.2658505545        6.7655620262        3.8971261868
  O         4.0758552178        7.0849686952        9.3792061766
  O         2.6215309379       10.2429919266       15.6706826063
  O         3.5340573419        5.9909564445        4.4029299944
  O         2.2575811105        4.0742995119        9.8226511764
  O         0.6005006721        6.0533056309       16.2508644436
  O         2.7523723880        2.6871646865       13.2295600860
  O         1.0745433692        4.6858948389        1.2987386005
  O        -1.0793802357        8.0182247796        6.7260248245
  O        -0.3172637212        8.1290056225       14.8946832216
  O         3.6179809825        2.3983519978        1.3027055502
  O         2.2809116072        5.7382289361        7.3471503501
  O         0.9640795050        5.0479621781       13.6810999689
  O         3.7217568326        4.6342377925        1.6195812934
  O         3.0690917337        7.8529763692        7.3971831188
 Ca         5.0844342165        3.0658339804       -0.4061106511
 Ca         7.4573682631        2.7152563647        6.1492476297
 Ca         6.0483990852        5.0822189762       11.3940638338
 Ca         3.6009034867        2.5617705488        8.5996433979
 Ca         7.2080702914        2.6766454721       13.8410521295
 Ca         5.8202166009        5.4519758517        2.8448863379
  C         4.9608690127        2.5965345324        4.2165112965
  C         8.2046899444        3.3222253355       10.0173416096
  C         6.7722694537        5.3400946562       15.4382837919
  C         3.9445256246        2.3570388124       12.8348159072
  C         7.5149944788        2.8033471131        1.6363654324
  C         5.9896625864        4.8587641946        7.1431611453
  O         6.0860873540        1.9903271188        4.3769464894
  O         9.3958801322        2.7458074525       10.0017848998
  O         7.8128664880        4.5759148328       15.5680962995
  O         4.8964155908        3.8949055299        4.3122503412
  O         8.1418317728        4.6336971455       10.1197070434
  O         6.8883755703        6.6248936750       15.5458570604
  O         7.6598471655        4.3836595878        4.2964418172
  O         7.1496393594        2.6173726180        9.9096312626
  O         5.6149624236        4.7787454884       15.1931822884
  O         7.3976458470        0.7354946417       12.4935152172
  O         6.3818391829        3.4559552134        1.4080815172
  O         5.3719558135        5.9134815804        6.8780151502
  O         4.5018660445        6.7488834808       13.2230965539
  O         7.5238179315        1.5943824506        2.0142524356
  O         5.3674657739        3.6732029877        7.2387763246
  O         4.9441090815        3.2181879354       12.9120792991
  O         8.6391584341        3.4713182411        1.5214885777
  O         7.3191800032        4.8009635581        7.2364811754
     120
 i =      289, E =     -2172.8128252268
 Ca         0.0174979994       -0.4469167971       -0.5991354445
 Ca         2.4404549437        0.3315241486        4.8928611799
 Ca         0.6859131214        2.1288778215       11.9754324206
 Ca        -0.1893635957        0.4627322316        8.4688002876
 Ca         2.7853986353       -0.3627228931       13.5918844853
 Ca         0.0372266164        2.3687835803        3.1054385172
  C        -0.6402054460       -0.3463773789        4.2958756210
  C         2.5028076275        0.3244693500        9.8253927321
  C         1.7887062351        1.8610660079       15.8478311584
  C        -0.1899230871       -0.7251456759       13.7443547852
  C         1.7897590042       -0.2702684909        1.6503601787
  C         0.9711499008        2.0951091489        6.4543010260
  O         0.4958688468       -0.8415086676        4.1491584690
  O         3.7743143505        0.3277955530        9.5013378065
  O         2.3309547887        0.6824952878       15.6701849289
  O        -1.0697932133        0.8141420283        4.4591551149
  O         1.8864605769        1.4399551005       10.0938452439
  O         2.4351602698        2.9742847050       15.9844980185
  O         3.8954127270        1.9392100772        3.8823001354
  O         1.8155735257       -0.7559137113        9.7565768214
  O         0.4774974371        1.8405489278       15.8973829183
  O         2.8616251767       -2.5352650173       12.6286542450
  O         0.9019101667        0.6406701965        1.8114172944
  O        -0.3665973866        2.4586847945        6.9245057315
  O        -0.7144053543        3.6928823461       13.0184076982
  O         1.4230437136       -1.4506692709        1.1400072625
  O         1.2247127940        0.7660784064        6.8412071661
  O         0.5633086226        0.0220321934       12.9405362417
  O         3.0524850579       -0.1377093556        1.8735048023
  O         1.8566787424        3.0087688627        7.1529049215
 Ca         3.6730086736       -1.3403084318       -0.0690401809
 Ca         6.5476208071       -1.1278411932        5.7041772784
 Ca         5.7845660791        1.1537216363       10.9574986656
 Ca         3.2051398318       -2.1103188909        8.5780689121
 Ca         7.1958566253       -0.3614373916       14.3919119229
 Ca         5.2235878332        0.8625280174        2.2422750684
  C         3.1101114424       -3.1501585861        3.8953148331
  C         6.4741447009       -1.4983017079        9.0901785659
  C         4.8836274174        0.6449934023       15.4861866415
  C         4.1650414640       -2.5559930504       12.5053439187
  C         7.0682211306       -1.3350893407        0.5921893065
  C         4.6487846433        0.5838527384        6.7502933738
  O         5.3718561033       -4.0145110870        4.0613619726
  O         9.8753692932       -2.4128321127       10.1719918877
  O         7.8404732371        0.3727113702       16.4264635283
  O         4.6583676371       -0.5401954259        4.1339712590
  O         6.6759493982       -0.4215798998        9.7382328900
  O         5.2009919071        1.6743550993       14.7970559333
  O         8.2212224674       -1.1982937451        4.2168170293
  O         5.5094605638       -2.2950920370        9.2958567011
  O         4.8260158765        0.7188981309       16.7709104988
  O         7.9542032667       -3.5946416181       11.6946313710
  O         6.0406867600       -1.0696104188        1.3424604885
  O         3.8650696949        1.5237810631        6.5205373121
  O         4.0764354157        1.1641360208       12.3533355733
  O         6.7565592512       -5.1959252981        1.8267355741
  O         4.6832640657       -1.9071722040        6.7417971839
  O         4.8716979631       -1.6112838415       12.1009195300
  O         8.2687085950       -1.3374868005        1.0181800554
  O         5.8859674917        0.6109071487        6.9416867855
 Ca        -0.2106782303        3.8370024460       -0.4634598888
 Ca         3.3985909884        4.2726151427        5.9571417078
 Ca         3.2030149839        7.3780085372       11.3822899331
 Ca         0.5011218721        4.1819863780        8.3979530379
 Ca         3.3390303319        4.7567673340       14.0292926828
 Ca         2.1623746712        5.9763962304        2.6641963406
  C        -0.3953427406        5.5978259958        4.0789878810
  C         3.1812823306        4.2650317169       10.6926889499
  C         1.7859977954        6.4649201966       16.4387682233
  C        -0.1256186861        4.8516590523       13.1068547586
  C         3.1394033036        3.4979227236        1.5737059026
  C         2.4888811993        6.8615363356        7.9727932548
  O         1.2023049024        2.2638652139        5.0880501951
  O         4.3127509443        3.6136280319       10.5071069866
  O         2.7824086058        6.2455788722       15.6655173987
  O         0.2685445792        6.7600200372        3.8905013290
  O         4.0759874505        7.0825150014        9.3731007062
  O         2.6282262418       10.2495870508       15.6677739884
  O         3.5413906958        5.9836415067        4.3971500850
  O         2.2494015195        4.0767896225        9.8254498680
  O         0.5990206475        6.0507886217       16.2544454627
  O         2.7527653988        2.6881362329       13.2171804454
  O         1.0769108495        4.6780635809        1.2976096063
  O        -1.0834702156        8.0207927557        6.7261966597
  O        -0.3199893837        8.1320974813       14.9105262807
  O         3.6228142854        2.3928096927        1.3028860674
  O         2.2825745851        5.7387922843        7.3470483835
  O         0.9644523886        5.0453731838       13.6811595296
  O         3.7278714118        4.6296567828        1.6110487338
  O         3.0688474776        7.8534262748        7.3941952539
 Ca         5.0866192312        3.0680363955       -0.4034325160
 Ca         7.4565492799        2.7156550878        6.1509649479
 Ca         6.0440867693        5.0764370703       11.3893585387
 Ca         3.5940515112        2.5632549556        8.6006309466
 Ca         7.2034689252        2.6836474433       13.8413003933
 Ca         5.8171171776        5.4557235021        2.8478154961
  C         4.9622571738        2.5958663957        4.2167218787
  C         8.2065462455        3.3273348683       10.0203879207
  C         6.7749143398        5.3410735988       15.4343346537
  C         3.9434281771        2.3537031967       12.8307234224
  C         7.5151253235        2.8059494371        1.6388301391
  C         5.9909050186        4.8576864735        7.1443207455
  O         6.0876055448        1.9916296611        4.3791605183
  O         9.3937080721        2.7437626184       10.0011764655
  O         7.8176193101        4.5785631436       15.5660565059
  O         4.8983697474        3.8928128506        4.3129562019
  O         8.1477714457        4.6375164831       10.1195116913
  O         6.8867744580        6.6269447143       15.5352279862
  O         7.6606936180        4.3831490463        4.2979196599
  O         7.1490333498        2.6234288467        9.9193246882
  O         5.6187888901        4.7767382307       15.1884921380
  O         7.3995183415        0.7380876933       12.4946465919
  O         6.3840636755        3.4600916651        1.4106079687
  O         5.3774013997        5.9148904778        6.8790776055
  O         4.5002759306        6.7479708824       13.2265191220
  O         7.5249134042        1.5984767699        2.0202120828
  O         5.3632546478        3.6755916123        7.2406172210
  O         4.9429022998        3.2146657369       12.9077127995
  O         8.6374951730        3.4756270900        1.5204839374
  O         7.3204745336        4.7949774298        7.2386839227
     120
 i =      290, E =     -2172.8153680607
 Ca         0.0146645701       -0.4487374996       -0.6062061979
 Ca         2.4420451002        0.3309158478        4.8887891919
 Ca         0.6780805410        2.1249143764       11.9741625747
 Ca        -0.1926602927        0.4640321235        8.4656954403
 Ca         2.7820964929       -0.3691493772       13.5892785345
 Ca         0.0306003457        2.3665545723        3.1049807930
  C        -0.6435837597       -0.3507973381        4.2966955503
  C         2.5040414565        0.3269131265        9.8236531549
  C         1.7950561445        1.8614404119       15.8466980601
  C        -0.1914076707       -0.7286810897       13.7506312704
  C         1.7852739790       -0.2729559162        1.6502647724
  C         0.9692262796        2.0961489893        6.4506324640
  O         0.4942878581       -0.8429083196        4.1484875441
  O         3.7752349364        0.3321017474        9.4999933456
  O         2.3366436094        0.6814158142       15.6701675263
  O        -1.0740470449        0.8077748275        4.4644232689
  O         1.8856362805        1.4410027199       10.0919595763
  O         2.4412890544        2.9763720282       15.9820178344
  O         3.8975340668        1.9385226595        3.8792938608
  O         1.8170556201       -0.7534645400        9.7568416500
  O         0.4848670794        1.8415439639       15.8955544943
  O         2.8595068963       -2.5394423028       12.6206698690
  O         0.8985809307        0.6384990029        1.8117810678
  O        -0.3673670240        2.4577442958        6.9249700885
  O        -0.7155308092        3.6912051621       13.0189899699
  O         1.4179265371       -1.4502931727        1.1317482149
  O         1.2249509993        0.7685392371        6.8416683424
  O         0.5596526341        0.0229215190       12.9479696232
  O         3.0478788883       -0.1459617712        1.8830097584
  O         1.8540374440        3.0134032973        7.1473785445
 Ca         3.6694119620       -1.3368757347       -0.0709114343
 Ca         6.5424228571       -1.1211401257        5.6995384356
 Ca         5.7870040844        1.1590138929       10.9584685095
 Ca         3.2025677623       -2.1092743515        8.5752364672
 Ca         7.1851866943       -0.3551454828       14.3922133874
 Ca         5.2244418636        0.8572280434        2.2460068965
  C         3.1067635703       -3.1478936988        3.9024321249
  C         6.4749227582       -1.4950267074        9.0899019139
  C         4.8836854528        0.6473908832       15.4955764736
  C         4.1641344336       -2.5579418011       12.5053782929
  C         7.0693076644       -1.3377750264        0.5940229348
  C         4.6450282401        0.5853534493        6.7513861565
  O         5.3680374948       -4.0164556596        4.0586713568
  O         9.8802924629       -2.4055697913       10.1709027876
  O         7.8377383748        0.3743347315       16.4247475171
  O         4.6747097452       -0.5422403955        4.1419024035
  O         6.6779527724       -0.4193394407        9.7405960873
  O         5.2029485376        1.6732972954       14.8034399560
  O         8.2202450185       -1.2057576255        4.2161432709
  O         5.5084741681       -2.2893948756        9.2933837517
  O         4.8297327243        0.7259365468       16.7796216701
  O         7.9620508713       -3.5850520240       11.6896827745
  O         6.0417426703       -1.0709520791        1.3425971565
  O         3.8611421689        1.5242483771        6.5213910177
  O         4.0783210830        1.1602855355       12.3533069416
  O         6.7607903319       -5.2008128382        1.8293164092
  O         4.6805964157       -1.9081142812        6.7377953803
  O         4.8713806801       -1.6102845519       12.1081714204
  O         8.2695782107       -1.3400395959        1.0203661598
  O         5.8822901707        0.6135141936        6.9433593897
 Ca        -0.2144158526        3.8324169419       -0.4650921576
 Ca         3.4009089082        4.2759080817        5.9583930044
 Ca         3.2104393850        7.3873992639       11.3796365621
 Ca         0.4981616410        4.1856761204        8.3968734327
 Ca         3.3352026610        4.7549830068       14.0263541007
 Ca         2.1619613084        5.9655998832        2.6614030349
  C        -0.3953234388        5.5975550302        4.0787870476
  C         3.1770896762        4.2677785068       10.6912368844
  C         1.7845976404        6.4651110834       16.4373343119
  C        -0.1258450808        4.8492575021       13.1079502875
  C         3.1438556459        3.4921766125        1.5725671420
  C         2.4881762953        6.8629283305        7.9708384900
  O         1.1968192442        2.2620644121        5.0851830082
  O         4.3066728989        3.6133647102       10.5023934955
  O         2.7776703224        6.2510501337       15.6590089171
  O         0.2717795670        6.7553212611        3.8842903500
  O         4.0772665658        7.0809492276        9.3664774610
  O         2.6348369099       10.2561865165       15.6660503301
  O         3.5490071454        5.9765766012        4.3915620531
  O         2.2414970717        4.0794968918        9.8284484860
  O         0.5975958660        6.0483115374       16.2577533223
  O         2.7520148732        2.6890642354       13.2043324522
  O         1.0799289038        4.6694881274        1.2979127429
  O        -1.0875514933        8.0225280488        6.7256811543
  O        -0.3220709560        8.1352392615       14.9243217159
  O         3.6277474707        2.3871860595        1.3021802071
  O         2.2839952134        5.7392983109        7.3469451806
  O         0.9654105517        5.0428051671       13.6810756725
  O         3.7334454667        4.6241746587        1.6026344544
  O         3.0684063628        7.8537104908        7.3910650659
 Ca         5.0895316301        3.0712006811       -0.4012822297
 Ca         7.4559578927        2.7156055776        6.1521322729
 Ca         6.0408213913        5.0705994378       11.3844156199
 Ca         3.5866239439        2.5648661012        8.6017326789
 Ca         7.1991679051        2.6905318577       13.8413348415
 Ca         5.8139666294        5.4596169389        2.8509777711
  C         4.9640754254        2.5951245188        4.2169112670
  C         8.2083245534        3.3327113238       10.0237199522
  C         6.7780281944        5.3424196335       15.4297811322
  C         3.9422167032        2.3505797875       12.8264720910
  C         7.5157785008        2.8087606929        1.6413353494
  C         5.9921745360        4.8569560146        7.1456224437
  O         6.0891570805        1.9921208687        4.3808694248
  O         9.3925520255        2.7425412704       10.0003327753
  O         7.8221457702        4.5808412315       15.5638472730
  O         4.9002700346        3.8907026652        4.3135336693
  O         8.1540354798        4.6416889610       10.1189559516
  O         6.8863510416        6.6291958463       15.5247018406
  O         7.6610881203        4.3826721676        4.2992071950
  O         7.1492134867        2.6303178433        9.9281039079
  O         5.6228502585        4.7751938939       15.1828518691
  O         7.4007004364        0.7406186025       12.4954853001
  O         6.3866521616        3.4645161288        1.4128464415
  O         5.3828607563        5.9167774717        6.8799648533
  O         4.4990464745        6.7471311182       13.2304022252
  O         7.5258674033        1.6026391268        2.0259511775
  O         5.3583239648        3.6783046131        7.2424646886
  O         4.9411610627        3.2117520946       12.9038110100
  O         8.6365766955        3.4796907099        1.5200885901
  O         7.3220967925        4.7887609913        7.2414198989
     120
 i =      291, E =     -2172.8180085148
 Ca         0.0110319165       -0.4502396316       -0.6127612511
 Ca         2.4444693284        0.3288205558        4.8861420369
 Ca         0.6716293137        2.1218169486       11.9716683514
 Ca        -0.1964022956        0.4646904595        8.4624274058
 Ca         2.7793994442       -0.3756933109       13.5871541377
 Ca         0.0272348220        2.3645440488        3.1048852521
  C        -0.6456843994       -0.3549717088        4.2975864735
  C         2.5051780830        0.3290604063        9.8217136626
  C         1.8014094779        1.8625235738       15.8448275049
  C        -0.1932068031       -0.7308144218       13.7566834531
  C         1.7814795505       -0.2755205679        1.6497546681
  C         0.9674468841        2.0975732859        6.4474044136
  O         0.4929685389       -0.8447874999        4.1480640910
  O         3.7760270190        0.3359166979        9.4995001862
  O         2.3429512744        0.6816412005       15.6707291384
  O        -1.0769626255        0.8016772480        4.4698767236
  O         1.8855110098        1.4420284881       10.0888698329
  O         2.4463675575        2.9794220672       15.9780689282
  O         3.8992599573        1.9376017631        3.8769195061
  O         1.8178872273       -0.7509337564        9.7571562990
  O         0.4923067566        1.8426463742       15.8931922973
  O         2.8573877473       -2.5437663611       12.6119789646
  O         0.8961078574        0.6367558330        1.8116881453
  O        -0.3682512440        2.4569407771        6.9258102050
  O        -0.7164496345        3.6894391768       13.0193531856
  O         1.4136076956       -1.4495977984        1.1234214606
  O         1.2250701228        0.7716386990        6.8414735326
  O         0.5559684756        0.0247346366       12.9557761633
  O         3.0432868355       -0.1539098786        1.8918062056
  O         1.8514429861        3.0180435082        7.1424214500
 Ca         3.6656945523       -1.3337469183       -0.0724329406
 Ca         6.5366550789       -1.1137742919        5.6944457885
 Ca         5.7897696753        1.1636609236       10.9605655264
 Ca         3.1995348082       -2.1088146402        8.5735173190
 Ca         7.1735553508       -0.3500187467       14.3914523813
 Ca         5.2263510059        0.8515063758        2.2508433852
  C         3.1033873971       -3.1457221368        3.9103515826
  C         6.4761147749       -1.4918642941        9.0899020009
  C         4.8852328344        0.6497458391       15.5048867670
  C         4.1632271662       -2.5600752915       12.5056436796
  C         7.0702530865       -1.3406664320        0.5957288065
  C         4.6419685391        0.5871280637        6.7533418674
  O         5.3646978100       -4.0173150763        4.0563544995
  O         9.8851568066       -2.3993503917       10.1689166228
  O         7.8355712388        0.3760789488       16.4214655118
  O         4.6915834614       -0.5441838084        4.1492604420
  O         6.6803268000       -0.4173066029        9.7427917412
  O         5.2048038952        1.6732733858       14.8108278211
  O         8.2187585857       -1.2127050953        4.2151410519
  O         5.5076453548       -2.2837264559        9.2916767311
  O         4.8343649841        0.7325126454       16.7883993157
  O         7.9702570332       -3.5754847888       11.6845070938
  O         6.0427769682       -1.0722504907        1.3421072699
  O         3.8578930993        1.5250150820        6.5226866784
  O         4.0802407082        1.1561250313       12.3519610231
  O         6.7658819834       -5.2052267520        1.8306269766
  O         4.6780254035       -1.9089394722        6.7341979467
  O         4.8710175027       -1.6093323323       12.1162287928
  O         8.2699297539       -1.3426863755        1.0230333359
  O         5.8793915070        0.6166155993        6.9453289736
 Ca        -0.2192071354        3.8277578170       -0.4673867850
 Ca         3.4033056783        4.2794773845        5.9601727992
 Ca         3.2173664688        7.3959420844       11.3767759559
 Ca         0.4948219551        4.1892005350        8.3960439020
 Ca         3.3315512294        4.7525807621       14.0237374926
 Ca         2.1615261624        5.9546587368        2.6587371108
  C        -0.3953797246        5.5976518376        4.0795547505
  C         3.1729016647        4.2707853394       10.6891346517
  C         1.7831873131        6.4651013888       16.4357475338
  C        -0.1256884091        4.8466844386       13.1089121470
  C         3.1489852394        3.4872712546        1.5715948651
  C         2.4868358631        6.8642506971        7.9684741995
  O         1.1915487240        2.2613085548        5.0827993651
  O         4.2999445267        3.6131555463       10.4975763928
  O         2.7723438823        6.2562923368       15.6524916102
  O         0.2748943844        6.7505022737        3.8779201601
  O         4.0781675684        7.0787665909        9.3598541762
  O         2.6410356956       10.2625283755       15.6638419220
  O         3.5567841541        5.9708466799        4.3853005260
  O         2.2334217300        4.0822597317        9.8312463621
  O         0.5961862347        6.0456627037       16.2606392219
  O         2.7510345546        2.6900300107       13.1909402942
  O         1.0830643261        4.6599722490        1.2977004292
  O        -1.0911396074        8.0243490479        6.7263694582
  O        -0.3213148651        8.1409616081       14.9380841037
  O         3.6331130380        2.3824996512        1.3033009651
  O         2.2848312413        5.7394828451        7.3470717680
  O         0.9663732135        5.0401036643       13.6806278863
  O         3.7393287775        4.6195481267        1.5938729501
  O         3.0678372791        7.8529918201        7.3870733832
 Ca         5.0905753047        3.0729917407       -0.3983149391
 Ca         7.4559669821        2.7150188027        6.1532164251
 Ca         6.0360329062        5.0645118277       11.3796548283
 Ca         3.5798975985        2.5670690817        8.6032520319
 Ca         7.1951178369        2.6974266591       13.8412713257
 Ca         5.8114661871        5.4632362742        2.8543613387
  C         4.9655650456        2.5942428972        4.2172629225
  C         8.2086458969        3.3353441746       10.0258938727
  C         6.7803668885        5.3438077098       15.4254629116
  C         3.9411726043        2.3469782327       12.8212322844
  C         7.5164306260        2.8119983351        1.6435111191
  C         5.9935635421        4.8569081399        7.1468034238
  O         6.0906114868        1.9925002634        4.3830661398
  O         9.3899192741        2.7398185796        9.9985040090
  O         7.8263173179        4.5834826904       15.5613659257
  O         4.9019250933        3.8884854193        4.3139651475
  O         8.1600852905        4.6448437856       10.1179391028
  O         6.8848086727        6.6316220728       15.5142949265
  O         7.6616688014        4.3812223736        4.3006282239
  O         7.1475603708        2.6383297042        9.9375176109
  O         5.6265035486        4.7727725652       15.1783296907
  O         7.4032110916        0.7429081825       12.4959585620
  O         6.3886997035        3.4686830247        1.4157299103
  O         5.3879206489        5.9186283930        6.8809536577
  O         4.4971171327        6.7460092011       13.2344647100
  O         7.5270915733        1.6070154157        2.0307909126
  O         5.3544275700        3.6816124126        7.2444532523
  O         4.9400321517        3.2077017898       12.8993220036
  O         8.6355217927        3.4841821961        1.5189917633
  O         7.3231656101        4.7837278159        7.2445205990
     120
 i =      292, E =     -2172.8202104187
 Ca         0.0087302227       -0.4518699004       -0.6195971098
 Ca         2.4456757609        0.3287338832        4.8816298835
 Ca         0.6643109879        2.1174929083       11.9705111746
 Ca        -0.1988037979        0.4665715797        8.4600315864
 Ca         2.7754732286       -0.3821171458       13.5837768457
 Ca         0.0193260910        2.3627631711        3.1049488545
  C        -0.6488561618       -0.3594071167        4.2985118576
  C         2.5057497189        0.3311590032        9.8196368476
  C         1.8078172684        1.8619854172       15.8441893261
  C        -0.1948175917       -0.7342771553       13.7629046966
  C         1.7766974959       -0.2791266665        1.6500749311
  C         0.9652166974        2.0981795926        6.4437148275
  O         0.4911613951       -0.8468954173        4.1476617098
  O         3.7766282712        0.3410031035        9.4978370938
  O         2.3476235414        0.6795331118       15.6714561801
  O        -1.0817631008        0.7957122412        4.4747952707
  O         1.8842642947        1.4428723590       10.0872853136
  O         2.4529097692        2.9810752866       15.9757850922
  O         3.9013841160        1.9372008798        3.8749234403
  O         1.8188839545       -0.7487975188        9.7572832890
  O         0.4996749402        1.8437946894       15.8914379225
  O         2.8558477951       -2.5478101396       12.6044616788
  O         0.8934228693        0.6343159039        1.8120884346
  O        -0.3697117578        2.4558848933        6.9265911620
  O        -0.7174979585        3.6876046883       13.0204233491
  O         1.4075461593       -1.4507329783        1.1156407575
  O         1.2249437408        0.7740738467        6.8401802230
  O         0.5530437950        0.0252540878       12.9630640000
  O         3.0383313576       -0.1620823281        1.9015018887
  O         1.8486590975        3.0221614988        7.1372375753
 Ca         3.6620193414       -1.3297625091       -0.0733263829
 Ca         6.5314331977       -1.1062145791        5.6902447180
 Ca         5.7926116369        1.1682100041       10.9612794589
 Ca         3.1962356834       -2.1080971840        8.5714000660
 Ca         7.1630546318       -0.3423401339       14.3925533307
 Ca         5.2274610223        0.8481410835        2.2532740008
  C         3.0995283426       -3.1439616687        3.9156783023
  C         6.4768336813       -1.4886834602        9.0887745860
  C         4.8847643404        0.6518244254       15.5145088156
  C         4.1627566845       -2.5621999436       12.5061411181
  C         7.0718016991       -1.3426065879        0.5971921535
  C         4.6376593485        0.5882573737        6.7534755677
  O         5.3604062563       -4.0189972604        4.0541688752
  O         9.8916804933       -2.3918657990       10.1678018597
  O         7.8352828879        0.3808120569       16.4247413666
  O         4.7078817425       -0.5457070461        4.1571715697
  O         6.6823346326       -0.4155188301        9.7451329786
  O         5.2066434691        1.6716550293       14.8166366737
  O         8.2176688109       -1.2210039905        4.2148862760
  O         5.5056794277       -2.2778206501        9.2883817764
  O         4.8384351737        0.7392905697       16.7980121393
  O         7.9779679142       -3.5667277179       11.6810353982
  O         6.0447303116       -1.0732122887        1.3422989798
  O         3.8543760197        1.5255243298        6.5222773742
  O         4.0821091233        1.1523706417       12.3506003180
  O         6.7698148557       -5.2109612094        1.8332381228
  O         4.6758232819       -1.9099418784        6.7296123110
  O         4.8708430226       -1.6082309061       12.1232828910
  O         8.2710323180       -1.3445581750        1.0261592654
  O         5.8747673822        0.6185248685        6.9476078284
 Ca        -0.2225626180        3.8233574513       -0.4697991624
 Ca         3.4060383516        4.2827959827        5.9615638161
 Ca         3.2257588631        7.4041098513       11.3731470862
 Ca         0.4917783805        4.1922833042        8.3947266487
 Ca         3.3285390165        4.7504963948       14.0208948652
 Ca         2.1618299598        5.9438590568        2.6561522426
  C        -0.3956940309        5.5982987489        4.0802864467
  C         3.1694198569        4.2731594212       10.6882579088
  C         1.7818968590        6.4655067244       16.4341964870
  C        -0.1257241617        4.8443161856       13.1103994730
  C         3.1525933739        3.4806471310        1.5710358441
  C         2.4861920678        6.8646196597        7.9672408390
  O         1.1871487528        2.2581583583        5.0803912960
  O         4.2941420310        3.6141410216       10.4935785531
  O         2.7676261449        6.2612551977       15.6455799859
  O         0.2784661625        6.7453027067        3.8722995977
  O         4.0809965858        7.0781979388        9.3527746603
  O         2.6480383579       10.2691175190       15.6631970145
  O         3.5637452774        5.9632405770        4.3799494833
  O         2.2264488857        4.0846171405        9.8348830369
  O         0.5948055802        6.0432476468       16.2639793464
  O         2.7490191167        2.6905700554       13.1795697188
  O         1.0861317434        4.6494728336        1.2969513782
  O        -1.0957658273        8.0250420007        6.7241925331
  O        -0.3235204232        8.1448036368       14.9514689643
  O         3.6381487546        2.3769379646        1.3026591763
  O         2.2860962018        5.7395180086        7.3467203512
  O         0.9675310247        5.0377306662       13.6808373125
  O         3.7434955759        4.6134026460        1.5863396396
  O         3.0670597541        7.8530911349        7.3833957879
 Ca         5.0932828761        3.0774653931       -0.3969529761
 Ca         7.4561264635        2.7143517681        6.1539736481
 Ca         6.0335183349        5.0588548518       11.3748145001
 Ca         3.5717558845        2.5682899801        8.6048048454
 Ca         7.1918645601        2.7039722899       13.8407717679
 Ca         5.8084930859        5.4669427653        2.8577001280
  C         4.9680160950        2.5935177001        4.2173696829
  C         8.2112081436        3.3395012581       10.0278430189
  C         6.7839785999        5.3458485725       15.4207078903
  C         3.9391946254        2.3436637793       12.8162796273
  C         7.5176657951        2.8153123800        1.6460178711
  C         5.9949321390        4.8566971861        7.1483069582
  O         6.0927220283        1.9924158056        4.3842052652
  O         9.3899174837        2.7391967023        9.9975953762
  O         7.8306302159        4.5854220608       15.5586670365
  O         4.9040338196        3.8866211208        4.3138125568
  O         8.1665175775        4.6480566237       10.1165524582
  O         6.8857961569        6.6339149131       15.5045864094
  O         7.6617582809        4.3807683002        4.3020991629
  O         7.1483080970        2.6469110609        9.9461873918
  O         5.6310172308        4.7719318445       15.1725994810
  O         7.4043249053        0.7453298708       12.4957716550
  O         6.3911247932        3.4731172791        1.4177497050
  O         5.3931533128        5.9208846937        6.8814104931
  O         4.4960847485        6.7452298230       13.2388686431
  O         7.5281476940        1.6115424354        2.0363583040
  O         5.3493457623        3.6846386272        7.2467097621
  O         4.9372280135        3.2050551325       12.8957220930
  O         8.6354462934        3.4881429404        1.5186435348
  O         7.3250445078        4.7780441995        7.2476325556
     120
 i =      293, E =     -2172.8223557143
 Ca         0.0054737088       -0.4525137209       -0.6254291142
 Ca         2.4484056933        0.3274532312        4.8785215151
 Ca         0.6589269023        2.1163559615       11.9667925029
 Ca        -0.2023439611        0.4678743903        8.4583148328
 Ca         2.7734904013       -0.3885159005       13.5820070127
 Ca         0.0142262923        2.3618194938        3.1056464054
  C        -0.6510393698       -0.3632852636        4.2991005941
  C         2.5062980388        0.3331913404        9.8169852410
  C         1.8139540121        1.8614938719       15.8431087171
  C        -0.1967236984       -0.7349721165       13.7698458737
  C         1.7727473344       -0.2826575357        1.6506215448
  C         0.9640067362        2.0992792612        6.4410518556
  O         0.4898651230       -0.8493156822        4.1469795162
  O         3.7771928084        0.3466240244        9.4953777940
  O         2.3532614264        0.6782984226       15.6725029610
  O        -1.0854827598        0.7906814670        4.4794590417
  O         1.8833998355        1.4432590363       10.0849460736
  O         2.4579682782        2.9829700809       15.9718561495
  O         3.9029198596        1.9367553909        3.8733790468
  O         1.8197342818       -0.7466339469        9.7574635491
  O         0.5069086680        1.8453054733       15.8890253205
  O         2.8547545046       -2.5522136670       12.5961020913
  O         0.8923126969        0.6327434216        1.8132930854
  O        -0.3716872676        2.4548608117        6.9271379589
  O        -0.7182327058        3.6858376674       13.0218388523
  O         1.4019628998       -1.4519040489        1.1079088775
  O         1.2257363222        0.7770110859        6.8385468482
  O         0.5494562939        0.0273036599       12.9707481869
  O         3.0330691650       -0.1701492677        1.9103038245
  O         1.8454718508        3.0264302596        7.1337070792
 Ca         3.6579889227       -1.3266217484       -0.0733851027
 Ca         6.5262531187       -1.0989784969        5.6850412919
 Ca         5.7961697277        1.1716143212       10.9640532384
 Ca         3.1931204879       -2.1081843338        8.5702275041
 Ca         7.1514642420       -0.3374935412       14.3919453628
 Ca         5.2299409454        0.8428591373        2.2579186865
  C         3.0956772723       -3.1429672981        3.9231812052
  C         6.4789272415       -1.4856011754        9.0885573796
  C         4.8879306756        0.6557024409       15.5253173466
  C         4.1624678850       -2.5650611759       12.5067374936
  C         7.0734282830       -1.3449487819        0.5982958032
  C         4.6336497286        0.5897386410        6.7544886013
  O         5.3570901869       -4.0187585934        4.0513686140
  O         9.8978843151       -2.3853708165       10.1662222442
  O         7.8395041498        0.3830135266       16.4206246319
  O         4.7241689518       -0.5485265183        4.1641544746
  O         6.6854821514       -0.4142030257        9.7476608521
  O         5.2094260069        1.6714667852       14.8237736005
  O         8.2156657988       -1.2293020527        4.2137188744
  O         5.5052094846       -2.2721159847        9.2861495315
  O         4.8435662631        0.7449200626       16.8077796666
  O         7.9855258983       -3.5577504143       11.6769482429
  O         6.0468442542       -1.0742431384        1.3414341187
  O         3.8515374595        1.5267004097        6.5214691472
  O         4.0845559682        1.1469738717       12.3487215843
  O         6.7745696901       -5.2153555326        1.8346737082
  O         4.6739812363       -1.9090154253        6.7254512109
  O         4.8693681836       -1.6088307297       12.1287904894
  O         8.2718571279       -1.3464733364        1.0288877385
  O         5.8703561681        0.6212340763        6.9500960192
 Ca        -0.2270786991        3.8191366690       -0.4726349192
 Ca         3.4086305597        4.2861580211        5.9637491970
 Ca         3.2327855546        7.4120309504       11.3704514915
 Ca         0.4884811402        4.1955504373        8.3933020192
 Ca         3.3246789717        4.7479798071       14.0176446182
 Ca         2.1627262936        5.9336262053        2.6535522490
  C        -0.3957493775        5.5993871956        4.0826619146
  C         3.1667548687        4.2768015024       10.6854696739
  C         1.7805237210        6.4660369367       16.4322595114
  C        -0.1258716597        4.8420365011       13.1122646100
  C         3.1563293417        3.4758698814        1.5702974232
  C         2.4843836958        6.8653980595        7.9650854836
  O         1.1827968585        2.2557247050        5.0799579387
  O         4.2882371798        3.6156821842       10.4883829653
  O         2.7625175185        6.2660849619       15.6388757294
  O         0.2840459169        6.7404799617        3.8650388721
  O         4.0824688030        7.0764721120        9.3470587359
  O         2.6558199564       10.2751697471       15.6617120654
  O         3.5708042370        5.9555803566        4.3728812733
  O         2.2199188710        4.0865376909        9.8382886889
  O         0.5933952725        6.0412673436       16.2673192367
  O         2.7461319142        2.6905049778       13.1673971554
  O         1.0886479442        4.6395467691        1.2944479173
  O        -1.1004820021        8.0259217734        6.7233998542
  O        -0.3238380191        8.1477623546       14.9641790028
  O         3.6432068307        2.3727875071        1.3042940672
  O         2.2858539813        5.7397291115        7.3468142348
  O         0.9676709256        5.0353876148       13.6825143922
  O         3.7474097625        4.6087787972        1.5782586770
  O         3.0660197593        7.8525377842        7.3783926368
 Ca         5.0931753149        3.0813594361       -0.3942619447
 Ca         7.4557542324        2.7133858285        6.1560445055
 Ca         6.0286532908        5.0525732295       11.3702525000
 Ca         3.5636769654        2.5684384455        8.6069715292
 Ca         7.1895021653        2.7107170569       13.8405433036
 Ca         5.8054657408        5.4696437104        2.8609806808
  C         4.9698556270        2.5927845494        4.2171856548
  C         8.2130677571        3.3437406687       10.0307298444
  C         6.7862189078        5.3474715358       15.4164751509
  C         3.9379458104        2.3398241272       12.8098618641
  C         7.5186151163        2.8196305790        1.6483799934
  C         5.9964539010        4.8565393367        7.1501759754
  O         6.0947755488        1.9924706716        4.3856193254
  O         9.3883628784        2.7364414256        9.9974064915
  O         7.8340018351        4.5874575925       15.5551767328
  O         4.9058779638        3.8853808653        4.3135857382
  O         8.1726024852        4.6501638600       10.1155182190
  O         6.8851773843        6.6358568671       15.4952183475
  O         7.6622068537        4.3798400948        4.3036621709
  O         7.1461275375        2.6571291090        9.9563286158
  O         5.6347576819        4.7696995198       15.1698756846
  O         7.4080778850        0.7476085396       12.4954240370
  O         6.3921446092        3.4770847470        1.4204098833
  O         5.3980988521        5.9225181401        6.8820209050
  O         4.4942472132        6.7446560912       13.2430493484
  O         7.5296679728        1.6168027521        2.0414181351
  O         5.3448146280        3.6870939669        7.2496594821
  O         4.9349912056        3.2008516923       12.8912370547
  O         8.6348187564        3.4932692275        1.5173586600
  O         7.3266492194        4.7728714360        7.2513068792
     120
 i =      294, E =     -2172.8239204936
 Ca         0.0022377831       -0.4523868016       -0.6319071336
 Ca         2.4517816503        0.3256994833        4.8761601940
 Ca         0.6555042394        2.1140714612       11.9641079923
 Ca        -0.2038372420        0.4683775639        8.4564040512
 Ca         2.7729359064       -0.3938911576       13.5796506639
 Ca         0.0092133011        2.3603551594        3.1056563013
  C        -0.6545775688       -0.3669436173        4.3000764923
  C         2.5065935972        0.3345388654        9.8140942471
  C         1.8204379650        1.8605610494       15.8423816129
  C        -0.1978689184       -0.7364752384       13.7781355202
  C         1.7694369392       -0.2874794646        1.6516654368
  C         0.9628447439        2.1013721413        6.4367197174
  O         0.4875468753       -0.8521420071        4.1464821124
  O         3.7771372541        0.3518442096        9.4932736822
  O         2.3600845415        0.6770173518       15.6741986839
  O        -1.0890935085        0.7867912029        4.4848425351
  O         1.8825016794        1.4433351012       10.0820213771
  O         2.4623592706        2.9844961837       15.9672176084
  O         3.9034326081        1.9370072942        3.8734539152
  O         1.8196250403       -0.7447911828        9.7575521475
  O         0.5146714597        1.8469644564       15.8865939481
  O         2.8548612526       -2.5560079795       12.5883484446
  O         0.8927455666        0.6310699213        1.8145300471
  O        -0.3747200801        2.4529907646        6.9281322759
  O        -0.7187345301        3.6841036855       13.0236181747
  O         1.3958603494       -1.4546593174        1.0999456381
  O         1.2270815686        0.7812383020        6.8344186995
  O         0.5465139808        0.0287181979       12.9780939686
  O         3.0281923948       -0.1776016847        1.9190614950
  O         1.8422134427        3.0316842587        7.1292162486
 Ca         3.6545657149       -1.3224898634       -0.0728159246
 Ca         6.5222223676       -1.0926122711        5.6795780606
 Ca         5.7984635183        1.1739700837       10.9661228402
 Ca         3.1901555381       -2.1096383106        8.5699459436
 Ca         7.1400325963       -0.3340991260       14.3905365972
 Ca         5.2324088206        0.8377380913        2.2621498254
  C         3.0904418372       -3.1412863386        3.9301373716
  C         6.4818820361       -1.4839573206        9.0891480528
  C         4.8923165172        0.6603423454       15.5376561613
  C         4.1631257619       -2.5680169959       12.5075924813
  C         7.0759233726       -1.3480310221        0.5996459305
  C         4.6303445508        0.5907282462        6.7564626970
  O         5.3525290619       -4.0171484414        4.0491503970
  O         9.9042759450       -2.3793235823       10.1653529381
  O         7.8323714785        0.3839436853       16.4168151077
  O         4.7374539186       -0.5507516206        4.1702601989
  O         6.6884675124       -0.4144212724        9.7499794348
  O         5.2116756691        1.6715154583       14.8316793793
  O         8.2145860067       -1.2376381983        4.2122683089
  O         5.5044149092       -2.2668126819        9.2837673269
  O         4.8500713010        0.7495322219       16.8185706417
  O         7.9931345458       -3.5477073424       11.6743135821
  O         6.0496251449       -1.0765659749        1.3408644312
  O         3.8505817741        1.5282570651        6.5190694811
  O         4.0874819933        1.1416928961       12.3489215120
  O         6.7792872676       -5.2196225943        1.8363762523
  O         4.6728855190       -1.9075378316        6.7195974042
  O         4.8672662741       -1.6108684257       12.1320827681
  O         8.2727211073       -1.3486846593        1.0319940487
  O         5.8665852736        0.6239693273        6.9537360463
 Ca        -0.2307178686        3.8158265821       -0.4757900875
 Ca         3.4100428407        4.2900509547        5.9645025042
 Ca         3.2379515985        7.4205390575       11.3680326077
 Ca         0.4857552733        4.1984642589        8.3918872538
 Ca         3.3209303061        4.7437339465       14.0152737488
 Ca         2.1633034780        5.9244142501        2.6514572138
  C        -0.3960717336        5.6011128190        4.0863486154
  C         3.1651632003        4.2815235606       10.6825719059
  C         1.7791349995        6.4667525277       16.4293720743
  C        -0.1256987357        4.8398487804       13.1142266187
  C         3.1600114847        3.4707286833        1.5692019483
  C         2.4820875135        6.8665788167        7.9626025617
  O         1.1761451190        2.2544666016        5.0792883508
  O         4.2831229629        3.6171312735       10.4833765160
  O         2.7580686981        6.2705219358       15.6308851201
  O         0.2899897638        6.7368905898        3.8582121540
  O         4.0836514303        7.0752792980        9.3422369694
  O         2.6627861995       10.2814213087       15.6615422328
  O         3.5765659129        5.9472835270        4.3652171067
  O         2.2142613684        4.0880002663        9.8422084558
  O         0.5924210437        6.0398301704       16.2705018937
  O         2.7420756335        2.6911664839       13.1557684623
  O         1.0905823634        4.6306545125        1.2906803281
  O        -1.1053899867        8.0260108333        6.7238609641
  O        -0.3251781263        8.1488613418       14.9770749045
  O         3.6491713286        2.3687385406        1.3061647893
  O         2.2845382494        5.7409627518        7.3470351910
  O         0.9668419812        5.0334810339       13.6851302983
  O         3.7501074426        4.6031718490        1.5709141699
  O         3.0644686399        7.8523775543        7.3729652083
 Ca         5.0925636035        3.0861685664       -0.3910821544
 Ca         7.4549759575        2.7103285837        6.1578080974
 Ca         6.0240005326        5.0463503172       11.3650142550
 Ca         3.5558830811        2.5687036033        8.6087994442
 Ca         7.1872601012        2.7165165707       13.8401327269
 Ca         5.8017359526        5.4711919240        2.8644383443
  C         4.9714975614        2.5919579634        4.2166585645
  C         8.2151553408        3.3473065120       10.0327699447
  C         6.7877009274        5.3487674777       15.4111566094
  C         3.9371446581        2.3367532583       12.8033151770
  C         7.5202633103        2.8251270705        1.6502697028
  C         5.9978978474        4.8566164859        7.1524281719
  O         6.0966377257        1.9917345407        4.3857144296
  O         9.3867043454        2.7340043196        9.9967144704
  O         7.8358853473        4.5879121479       15.5512925569
  O         4.9080643943        3.8845043157        4.3126604577
  O         8.1778317214        4.6515881647       10.1149511878
  O         6.8854544910        6.6370483275       15.4847881927
  O         7.6632968938        4.3786587937        4.3046820103
  O         7.1419973460        2.6672415021        9.9663449026
  O         5.6383630619        4.7677248605       15.1655286434
  O         7.4115083132        0.7506941135       12.4946254479
  O         6.3936184270        3.4818464435        1.4233549877
  O         5.4026895500        5.9234978883        6.8819705970
  O         4.4926464709        6.7438197444       13.2472161324
  O         7.5314031924        1.6226492667        2.0450934499
  O         5.3412204149        3.6892802741        7.2522613790
  O         4.9331908039        3.1965296147       12.8875302652
  O         8.6358941424        3.4985256549        1.5167904682
  O         7.3279160513        4.7688650879        7.2571471175
     120
 i =      295, E =     -2172.8270789892
 Ca        -0.0017737950       -0.4506656873       -0.6332048274
 Ca         2.4556413500        0.3223528287        4.8771234888
 Ca         0.6572908086        2.1172434088       11.9568748864
 Ca        -0.2061787758        0.4688005393        8.4565955597
 Ca         2.7715054149       -0.3995890175       13.5776865946
 Ca         0.0105737191        2.3619243381        3.1085353334
  C        -0.6543977175       -0.3680360847        4.3003484739
  C         2.5061918694        0.3346830340        9.8106481041
  C         1.8221756381        1.8607963562       15.8405604462
  C        -0.2013942501       -0.7325308520       13.7824347654
  C         1.7675867389       -0.2926244460        1.6523447083
  C         0.9625300180        2.1020537949        6.4363538799
  O         0.4871893622       -0.8573004734        4.1465360640
  O         3.7762572204        0.3560648232        9.4906086739
  O         2.3631689640        0.6772870526       15.6763148759
  O        -1.0891996798        0.7863198689        4.4882320513
  O         1.8819557267        1.4434652741       10.0783128595
  O         2.4627412007        2.9859845295       15.9596785337
  O         3.9032544644        1.9375324487        3.8770086246
  O         1.8187360449       -0.7442380154        9.7566519417
  O         0.5181076510        1.8502956375       15.8839123194
  O         2.8540622093       -2.5606575790       12.5810252541
  O         0.8958867147        0.6289861384        1.8136837997
  O        -0.3779226988        2.4532921821        6.9301194221
  O        -0.7195129255        3.6822072461       13.0259173747
  O         1.3907278672       -1.4570549664        1.0966011123
  O         1.2255358340        0.7854471741        6.8285730327
  O         0.5457318322        0.0335128510       12.9843357835
  O         3.0246113449       -0.1840146700        1.9256996385
  O         1.8405055750        3.0337094563        7.1296736173
 Ca         3.6502641928       -1.3196284284       -0.0681104388
 Ca         6.5186140896       -1.0834090660        5.6747279132
 Ca         5.8045286135        1.1721776690       10.9712972886
 Ca         3.1845144432       -2.1115244199        8.5729750461
 Ca         7.1302245950       -0.3310383870       14.3881832894
 Ca         5.2380078935        0.8367391168        2.2670942800
  C         3.0865389400       -3.1431549445        3.9356486763
  C         6.4839847876       -1.4836659448        9.0886401820
  C         4.8995055285        0.6645458298       15.5468922309
  C         4.1621089013       -2.5721190651       12.5100598896
  C         7.0788015748       -1.3478960702        0.5974449209
  C         4.6284460309        0.5925826474        6.7584294094
  O         5.3500470394       -4.0170058111        4.0469568315
  O         9.9141217108       -2.3742488188       10.1630339317
  O         7.8314709295        0.3921568394       16.4142881651
  O         4.7506014478       -0.5539794572        4.1724531404
  O         6.6916170962       -0.4161572300        9.7522365548
  O         5.2152053088        1.6749313666       14.8381213630
  O         8.2133445419       -1.2455066170        4.2123727398
  O         5.5015664660       -2.2623574295        9.2820609092
  O         4.8561777990        0.7505295755       16.8272888725
  O         7.9998755306       -3.5442547944       11.6722055058
  O         6.0522440294       -1.0752687271        1.3371232257
  O         3.8502451477        1.5323920810        6.5139248005
  O         4.0869981141        1.1356165899       12.3448887448
  O         6.7831437480       -5.2199161162        1.8360083926
  O         4.6713762568       -1.9059324553        6.7154034559
  O         4.8647878441       -1.6130442509       12.1366329944
  O         8.2718422939       -1.3478295542        1.0372290237
  O         5.8643288170        0.6272872203        6.9587592989
 Ca        -0.2358984646        3.8118356915       -0.4810186450
 Ca         3.4137328838        4.2939175183        5.9683969731
 Ca         3.2459707147        7.4234626051       11.3639769040
 Ca         0.4812441916        4.1998525877        8.3904921698
 Ca         3.3200302101        4.7377549771       14.0135671324
 Ca         2.1657980663        5.9166389215        2.6500407303
  C        -0.3972052839        5.6043133911        4.0932323167
  C         3.1627491507        4.2857051386       10.6786051772
  C         1.7777376730        6.4668915016       16.4259613864
  C        -0.1250097402        4.8367938118       13.1159224340
  C         3.1623796729        3.4681276197        1.5696696820
  C         2.4794794270        6.8666081411        7.9605945069
  O         1.1760195681        2.2523355795        5.0804486534
  O         4.2774868312        3.6211774697       10.4803490166
  O         2.7564202785        6.2708042847       15.6217792881
  O         0.2924132341        6.7341025640        3.8511176974
  O         4.0890882847        7.0751908278        9.3373637133
  O         2.6720552768       10.2854330119       15.6613713922
  O         3.5832760896        5.9415506551        4.3575560518
  O         2.2083191495        4.0886574764        9.8447803743
  O         0.5914359269        6.0407400017       16.2723498705
  O         2.7437885658        2.6873946264       13.1479952539
  O         1.0883252669        4.6253905467        1.2865655010
  O        -1.1098503554        8.0234265720        6.7216595228
  O        -0.3180355344        8.1531400823       14.9802055822
  O         3.6557630361        2.3662486780        1.3156910414
  O         2.2815673905        5.7393152449        7.3494279973
  O         0.9680962190        5.0320864690       13.6862545139
  O         3.7496145238        4.5982687505        1.5652134779
  O         3.0629809645        7.8497708324        7.3641372047
 Ca         5.0850641439        3.0900895163       -0.3873018388
 Ca         7.4575858889        2.7065725729        6.1578601275
 Ca         6.0171598653        5.0408474264       11.3623409941
 Ca         3.5489120876        2.5677146577        8.6120577490
 Ca         7.1899757111        2.7205922496       13.8391915478
 Ca         5.8002841595        5.4709270997        2.8682933509
  C         4.9728017111        2.5914281689        4.2163897570
  C         8.2160598813        3.3497839559       10.0339858470
  C         6.7883943168        5.3501582159       15.4078038188
  C         3.9338556926        2.3317201544       12.7932082693
  C         7.5217585714        2.8316479783        1.6511312653
  C         6.0000293217        4.8596600516        7.1551332566
  O         6.0976685252        1.9891505207        4.3856092985
  O         9.3840424970        2.7286569993        9.9931492435
  O         7.8380412993        4.5920578677       15.5445899143
  O         4.9097697945        3.8837088979        4.3092328120
  O         8.1838614638        4.6511812016       10.1121552456
  O         6.8826235411        6.6381331963       15.4761330576
  O         7.6631364911        4.3780090206        4.3072906731
  O         7.1318695211        2.6795619069        9.9805791799
  O         5.6418788627        4.7651024844       15.1691038583
  O         7.4192229621        0.7513963535       12.4906891846
  O         6.3923045442        3.4831052165        1.4271102165
  O         5.4054697195        5.9249222568        6.8819314218
  O         4.4887422630        6.7448265910       13.2529887981
  O         7.5349431232        1.6283004106        2.0474428437
  O         5.3417591678        3.6914377849        7.2567208767
  O         4.9305748274        3.1906454895       12.8825508487
  O         8.6370420823        3.5038973646        1.5137103285
  O         7.3286975593        4.7705745065        7.2646746744
     120
 i =      296, E =     -2172.8298682106
 Ca        -0.0055127962       -0.4485368311       -0.6359227470
 Ca         2.4576365925        0.3207245285        4.8753131454
 Ca         0.6575033492        2.1187870352       11.9513760561
 Ca        -0.2078340098        0.4689211162        8.4559741972
 Ca         2.7710991127       -0.4043917071       13.5772839671
 Ca         0.0052768304        2.3623963060        3.1087728884
  C        -0.6551377817       -0.3701482519        4.3005876578
  C         2.5070975649        0.3355775609        9.8077275780
  C         1.8254811108        1.8610001864       15.8382709763
  C        -0.2026574560       -0.7310084382       13.7874034780
  C         1.7657840258       -0.2991340420        1.6536313718
  C         0.9631672800        2.1035828962        6.4350356947
  O         0.4871592710       -0.8620645861        4.1462127211
  O         3.7759781179        0.3598302124        9.4871615505
  O         2.3676937705        0.6776572583       15.6773231524
  O        -1.0916916205        0.7842733712        4.4926138602
  O         1.8812294161        1.4436476047       10.0762996995
  O         2.4657410548        2.9858027739       15.9536521912
  O         3.9030015785        1.9390658545        3.8796593201
  O         1.8202267161       -0.7435836969        9.7552134654
  O         0.5232810746        1.8528474817       15.8824333182
  O         2.8533132694       -2.5649639717       12.5743943481
  O         0.8989061812        0.6259722816        1.8123565126
  O        -0.3805007214        2.4543728727        6.9306652593
  O        -0.7201342803        3.6801432231       13.0271704847
  O         1.3848617484       -1.4597598991        1.0933495073
  O         1.2270204994        0.7890800072        6.8257546457
  O         0.5454457985        0.0368561041       12.9889709315
  O         3.0223696940       -0.1912636307        1.9354889646
  O         1.8395284035        3.0372784256        7.1267963852
 Ca         3.6457920503       -1.3174232368       -0.0640277691
 Ca         6.5159143952       -1.0765231061        5.6702132203
 Ca         5.8091001953        1.1704301689       10.9744823605
 Ca         3.1792483823       -2.1120242991        8.5733354126
 Ca         7.1213073068       -0.3279118569       14.3867508604
 Ca         5.2423315984        0.8346741392        2.2713072933
  C         3.0822744650       -3.1417931135        3.9426150664
  C         6.4854307516       -1.4820925296        9.0881571125
  C         4.9046670362        0.6667916942       15.5578099523
  C         4.1613523654       -2.5761237331       12.5140473761
  C         7.0816554561       -1.3491160859        0.5948608015
  C         4.6259995271        0.5956396246        6.7593123481
  O         5.3458491720       -4.0184731729        4.0437105101
  O         9.9191325923       -2.3680622541       10.1617647733
  O         7.8300884737        0.4003934610       16.4102636152
  O         4.7621391707       -0.5536018339        4.1744244599
  O         6.6952092506       -0.4165739670        9.7550657193
  O         5.2176300031        1.6767451708       14.8430571776
  O         8.2126973471       -1.2547368792        4.2126228957
  O         5.4999314179       -2.2564664115        9.2795286116
  O         4.8608521188        0.7528443409       16.8386309036
  O         8.0062518132       -3.5378367104       11.6709303019
  O         6.0544111963       -1.0767801574        1.3346951398
  O         3.8509712714        1.5366644721        6.5071904708
  O         4.0874692111        1.1293922023       12.3441221118
  O         6.7853383564       -5.2200156861        1.8370876784
  O         4.6702862624       -1.9046937405        6.7100804733
  O         4.8629999962       -1.6150166984       12.1427894424
  O         8.2723450510       -1.3477837146        1.0404452058
  O         5.8629484193        0.6304113938        6.9654875108
 Ca        -0.2383672402        3.8074883725       -0.4845354953
 Ca         3.4169339445        4.2987794966        5.9700854791
 Ca         3.2543003616        7.4304436720       11.3616059378
 Ca         0.4765461613        4.2033667797        8.3881190694
 Ca         3.3177180865        4.7324376438       14.0120770545
 Ca         2.1675126846        5.9089212658        2.6481566735
  C        -0.3974882057        5.6062355983        4.0996735631
  C         3.1593426451        4.2913503681       10.6749916850
  C         1.7784587806        6.4675503421       16.4220380554
  C        -0.1253070632        4.8341669240       13.1171491559
  C         3.1634206817        3.4641288362        1.5682272364
  C         2.4778396502        6.8663201410        7.9590802238
  O         1.1737347515        2.2512739481        5.0787690681
  O         4.2716960048        3.6251070375       10.4772392833
  O         2.7548843060        6.2713836086       15.6121792647
  O         0.2954008256        6.7335406378        3.8450333520
  O         4.0924483879        7.0759853148        9.3330856307
  O         2.6810897489       10.2906463831       15.6634694150
  O         3.5927041342        5.9331636041        4.3503060676
  O         2.1987826718        4.0892693634        9.8474294322
  O         0.5913036570        6.0422730512       16.2735612331
  O         2.7429246671        2.6837366719       13.1364753080
  O         1.0854814816        4.6212290077        1.2812015263
  O        -1.1129816026        8.0210139468        6.7204872967
  O        -0.3130382729        8.1554359873       14.9850989047
  O         3.6629640117        2.3620109959        1.3212575898
  O         2.2768367951        5.7380904325        7.3517879167
  O         0.9692522854        5.0297541459       13.6845190194
  O         3.7503943370        4.5917072651        1.5568040116
  O         3.0603080867        7.8484962687        7.3567648699
 Ca         5.0811020405        3.0958820370       -0.3822783960
 Ca         7.4583439399        2.7033172527        6.1571062324
 Ca         6.0124946441        5.0335899981       11.3579943514
 Ca         3.5403928322        2.5671805749        8.6129869539
 Ca         7.1913993852        2.7251252263       13.8400221003
 Ca         5.7980637028        5.4716220972        2.8725566717
  C         4.9735568177        2.5904362430        4.2158279259
  C         8.2163803535        3.3518536594       10.0360872228
  C         6.7886886759        5.3507770804       15.4012088908
  C         3.9323478625        2.3281264189       12.7833406948
  C         7.5229680902        2.8380906054        1.6528792425
  C         6.0010217249        4.8601251641        7.1591109489
  O         6.0982789813        1.9848757419        4.3833463743
  O         9.3814045609        2.7249622763        9.9909713366
  O         7.8393583013        4.5958078001       15.5361575879
  O         4.9108004826        3.8833659066        4.3063075331
  O         8.1913997219        4.6521217085       10.1103079752
  O         6.8813466009        6.6394839318       15.4648568401
  O         7.6612709409        4.3782433739        4.3091044828
  O         7.1229535623        2.6923842221        9.9941211134
  O         5.6445585971        4.7623440927       15.1687309815
  O         7.4243032785        0.7531680875       12.4884768046
  O         6.3917015613        3.4857622101        1.4310245932
  O         5.4089308981        5.9265480156        6.8820107929
  O         4.4853580423        6.7459280952       13.2576473786
  O         7.5376280532        1.6335789597        2.0504439007
  O         5.3405690752        3.6924329259        7.2611935206
  O         4.9288481107        3.1863358861       12.8787156736
  O         8.6402423632        3.5089397255        1.5129541331
  O         7.3297538082        4.7690587530        7.2739851068
     120
 i =      297, E =     -2172.8326585560
 Ca        -0.0096484779       -0.4448409152       -0.6358844549
 Ca         2.4566856029        0.3181994707        4.8741254323
 Ca         0.6595600953        2.1224335765       11.9456631530
 Ca        -0.2088179954        0.4684479121        8.4550288976
 Ca         2.7725883759       -0.4092489585       13.5782755609
 Ca         0.0040930062        2.3620175336        3.1089773145
  C        -0.6554686132       -0.3715721613        4.3005817148
  C         2.5085692561        0.3357880720        9.8046353112
  C         1.8275054796        1.8618276747       15.8346461036
  C        -0.2043235327       -0.7265222389       13.7897047062
  C         1.7655690916       -0.3051215240        1.6551724878
  C         0.9644110189        2.1056445456        6.4359526844
  O         0.4875139445       -0.8671393907        4.1459510031
  O         3.7761748928        0.3612468576        9.4830888776
  O         2.3714954555        0.6808087219       15.6777825504
  O        -1.0919208451        0.7834277059        4.4961293905
  O         1.8809320985        1.4432555167       10.0736871769
  O         2.4668069408        2.9856726092       15.9466222491
  O         3.9027422162        1.9409809691        3.8832146774
  O         1.8225589271       -0.7437170636        9.7532129260
  O         0.5256516634        1.8554632038       15.8812900225
  O         2.8524187185       -2.5694150102       12.5685029353
  O         0.9036549515        0.6236806068        1.8098067981
  O        -0.3829124619        2.4570771822        6.9309348336
  O        -0.7201991609        3.6779033038       13.0276645542
  O         1.3805508973       -1.4617459270        1.0932250282
  O         1.2287890631        0.7921212835        6.8233653737
  O         0.5465884339        0.0407370096       12.9917815967
  O         3.0218329054       -0.1978845470        1.9450152162
  O         1.8388683800        3.0400750638        7.1258800772
 Ca         3.6413037306       -1.3169904499       -0.0584868047
 Ca         6.5149439651       -1.0701092816        5.6668202333
 Ca         5.8136571484        1.1664017012       10.9783877919
 Ca         3.1739797297       -2.1124032906        8.5739608775
 Ca         7.1164841151       -0.3270498208       14.3838693196
 Ca         5.2462857955        0.8333017245        2.2759005292
  C         3.0798357834       -3.1405443235        3.9487018918
  C         6.4861419249       -1.4801689184        9.0875161955
  C         4.9097284950        0.6689221912       15.5659810730
  C         4.1597727772       -2.5804660619       12.5194668952
  C         7.0842596061       -1.3493738759        0.5908708012
  C         4.6256572842        0.6002338068        6.7609101842
  O         5.3419551535       -4.0208437801        4.0399562695
  O         9.9221653548       -2.3612448855       10.1593338783
  O         7.8289758544        0.4063766169       16.4073014943
  O         4.7708971754       -0.5517611087        4.1734890210
  O         6.6988782331       -0.4173048729        9.7580727487
  O         5.2198859958        1.6803371240       14.8482245741
  O         8.2139843754       -1.2615610139        4.2136443660
  O         5.4991163106       -2.2518577528        9.2779075873
  O         4.8627853933        0.7523500484       16.8474729532
  O         8.0098868348       -3.5344686435       11.6704202896
  O         6.0559236667       -1.0786527137        1.3313139350
  O         3.8540605213        1.5424012025        6.5013520159
  O         4.0871866582        1.1226110000       12.3433551460
  O         6.7869378992       -5.2173978295        1.8374887300
  O         4.6703833969       -1.9026862952        6.7051346423
  O         4.8620942830       -1.6187228568       12.1504868840
  O         8.2727176599       -1.3475528214        1.0429675927
  O         5.8634342611        0.6336963452        6.9751964727
 Ca        -0.2402665718        3.8040040647       -0.4877970358
 Ca         3.4203709662        4.3034486355        5.9725912480
 Ca         3.2631187762        7.4358854664       11.3600658542
 Ca         0.4711638977        4.2071590821        8.3857783697
 Ca         3.3163662914        4.7268124701       14.0125159682
 Ca         2.1685362192        5.9033230943        2.6466104119
  C        -0.3967823270        5.6073267230        4.1057450064
  C         3.1547694053        4.2959934195       10.6712500598
  C         1.7800466536        6.4685719577       16.4176509417
  C        -0.1260260584        4.8319756282       13.1179418143
  C         3.1640889465        3.4607832963        1.5657440252
  C         2.4765031463        6.8656469399        7.9577502966
  O         1.1722852153        2.2515918771        5.0768829036
  O         4.2661657701        3.6287047517       10.4744729729
  O         2.7533543598        6.2702998444       15.6034997340
  O         0.2967208101        6.7330993685        3.8402204943
  O         4.0949833206        7.0773896957        9.3295925128
  O         2.6903921279       10.2945808279       15.6664066891
  O         3.6034921501        5.9258768811        4.3400630729
  O         2.1880373909        4.0894577502        9.8501767256
  O         0.5917222939        6.0460203790       16.2735058226
  O         2.7413270890        2.6794437708       13.1228943469
  O         1.0824703143        4.6195285599        1.2731014188
  O        -1.1139771284        8.0190628673        6.7201279176
  O        -0.3050799170        8.1578474923       14.9859839266
  O         3.6705591049        2.3587823817        1.3285652333
  O         2.2701532053        5.7360522041        7.3540978856
  O         0.9703254770        5.0284488967       13.6798783472
  O         3.7517703645        4.5875890756        1.5477317919
  O         3.0571380613        7.8463816072        7.3489397393
 Ca         5.0737687134        3.0992826894       -0.3759624070
 Ca         7.4594542577        2.7002032974        6.1552052037
 Ca         6.0063506909        5.0262871235       11.3539717221
 Ca         3.5332352866        2.5670504627        8.6127217547
 Ca         7.1937701960        2.7277008032       13.8421841395
 Ca         5.7960381305        5.4713180362        2.8758876361
  C         4.9738741545        2.5897334414        4.2153289922
  C         8.2144189695        3.3520930246       10.0379636968
  C         6.7870820635        5.3508838282       15.3939886066
  C         3.9321700193        2.3246115165       12.7722419128
  C         7.5235775058        2.8444194853        1.6545468315
  C         6.0014866510        4.8608985403        7.1635057699
  O         6.0982137278        1.9784170647        4.3800571548
  O         9.3769618964        2.7202313081        9.9880131449
  O         7.8398111963        4.6010415656       15.5272227803
  O         4.9106955351        3.8836981433        4.3032748018
  O         8.1988400512        4.6522959741       10.1077640396
  O         6.8783711596        6.6407190768       15.4546884303
  O         7.6595800809        4.3799340000        4.3122464817
  O         7.1115575996        2.7061014830       10.0073058302
  O         5.6450757441        4.7582053037       15.1715387757
  O         7.4310662640        0.7540972151       12.4850824989
  O         6.3895248580        3.4868142868        1.4366857728
  O         5.4110675254        5.9270853220        6.8819065104
  O         4.4808839053        6.7481728747       13.2621991361
  O         7.5404424572        1.6379859880        2.0518868542
  O         5.3418470905        3.6931449659        7.2663766338
  O         4.9296416725        3.1815116638       12.8744174814
  O         8.6433917469        3.5137260327        1.5115396924
  O         7.3298223447        4.7695582138        7.2842002949
     120
 i =      298, E =     -2172.8354084023
 Ca        -0.0131887631       -0.4402751736       -0.6351285799
 Ca         2.4528601043        0.3157007909        4.8712896324
 Ca         0.6620762893        2.1241865823       11.9418034491
 Ca        -0.2075819096        0.4686052616        8.4526980547
 Ca         2.7749162361       -0.4134865568       13.5802948387
 Ca         0.0030203606        2.3606411528        3.1089408212
  C        -0.6554871627       -0.3732137910        4.3010515240
  C         2.5097200644        0.3355291456        9.8019100166
  C         1.8285094315        1.8626926206       15.8307734104
  C        -0.2054706481       -0.7220011260       13.7916225064
  C         1.7650980647       -0.3112495709        1.6571759090
  C         0.9652453846        2.1075067574        6.4374346343
  O         0.4874156925       -0.8724139464        4.1463580327
  O         3.7765674182        0.3608768873        9.4800383229
  O         2.3739817135        0.6842669625       15.6785463630
  O        -1.0915436031        0.7825051236        4.4995878832
  O         1.8799464817        1.4434129831       10.0702133660
  O         2.4685800592        2.9847361506       15.9396155178
  O         3.9033447563        1.9433317934        3.8879004272
  O         1.8250222556       -0.7442516032        9.7507410636
  O         0.5259314675        1.8572196474       15.8813761455
  O         2.8516769903       -2.5744937755       12.5639066891
  O         0.9083155955        0.6217403893        1.8069930218
  O        -0.3854274788        2.4601856555        6.9312760533
  O        -0.7202405904        3.6756103900       13.0275301771
  O         1.3764291824       -1.4641383643        1.0942042531
  O         1.2308521435        0.7931125211        6.8207300574
  O         0.5485711131        0.0424796312       12.9917613732
  O         3.0223468122       -0.2049867562        1.9548277187
  O         1.8386822625        3.0425944403        7.1251255270
 Ca         3.6373552740       -1.3167729922       -0.0527435865
 Ca         6.5145960223       -1.0627414915        5.6654780727
 Ca         5.8175532066        1.1609384384       10.9808598927
 Ca         3.1684675158       -2.1125988123        8.5754750032
 Ca         7.1143318462       -0.3249671211       14.3810025276
 Ca         5.2506724864        0.8345900582        2.2777797577
  C         3.0775260349       -3.1387256756        3.9529027086
  C         6.4854044369       -1.4780895236        9.0860840841
  C         4.9120865910        0.6696412826       15.5722509049
  C         4.1576887949       -2.5845134309       12.5252211511
  C         7.0865586097       -1.3497279180        0.5869991068
  C         4.6268960941        0.6052215362        6.7623341604
  O         5.3360847621       -4.0250407175        4.0362433659
  O         9.9263766800       -2.3532828835       10.1556180209
  O         7.8282752422        0.4125292502       16.4044188032
  O         4.7784267169       -0.5478463090        4.1712853603
  O         6.7031343035       -0.4183191813        9.7607533505
  O         5.2207549742        1.6840125790       14.8526135517
  O         8.2172065966       -1.2679667759        4.2155404508
  O         5.4971086249       -2.2477182144        9.2759456064
  O         4.8625937490        0.7500718607       16.8563078651
  O         8.0114929244       -3.5326549341       11.6716181168
  O         6.0572386246       -1.0822430465        1.3289155796
  O         3.8591576600        1.5481591722        6.4973417185
  O         4.0844758190        1.1164686215       12.3425911214
  O         6.7875275426       -5.2153750275        1.8385408679
  O         4.6704731057       -1.9011973817        6.7010745504
  O         4.8629882150       -1.6211293461       12.1602414214
  O         8.2742154397       -1.3468903661        1.0435558493
  O         5.8632227825        0.6357052954        6.9875504754
 Ca        -0.2415469269        3.8015534537       -0.4924037295
 Ca         3.4247015735        4.3080687481        5.9751930426
 Ca         3.2740855363        7.4390774189       11.3587651857
 Ca         0.4654617459        4.2107481564        8.3832351146
 Ca         3.3164792920        4.7215993432       14.0142821594
 Ca         2.1696455773        5.8978191142        2.6448416327
  C        -0.3973586824        5.6090397749        4.1111793626
  C         3.1493548921        4.2998608372       10.6687718801
  C         1.7819149563        6.4702057386       16.4128052723
  C        -0.1270810974        4.8303475439       13.1186469358
  C         3.1641460332        3.4557522204        1.5625636157
  C         2.4757883545        6.8645224428        7.9568538169
  O         1.1709632895        2.2523090049        5.0742194298
  O         4.2615181125        3.6320982134       10.4737515235
  O         2.7521925522        6.2683128976       15.5967775522
  O         0.2975116470        6.7342567089        3.8381643553
  O         4.0989669628        7.0797882969        9.3254053362
  O         2.6995702859       10.2992271295       15.6707965873
  O         3.6137021284        5.9215914171        4.3296291457
  O         2.1775652840        4.0903042562        9.8541363293
  O         0.5921528428        6.0496870971       16.2724238970
  O         2.7374246203        2.6744610600       13.1121651038
  O         1.0810563705        4.6178148433        1.2629516115
  O        -1.1132536967        8.0172108513        6.7203350523
  O        -0.2982575082        8.1600757672       14.9831876476
  O         3.6782705095        2.3541192729        1.3346477906
  O         2.2622944653        5.7339337910        7.3553524087
  O         0.9722310207        5.0272231115       13.6740254188
  O         3.7528824921        4.5847689739        1.5384833204
  O         3.0536343660        7.8449108862        7.3423433926
 Ca         5.0665591725        3.1026307865       -0.3695325313
 Ca         7.4613894541        2.6969884503        6.1525299463
 Ca         6.0015056020        5.0189524999       11.3498030769
 Ca         3.5263470183        2.5680177542        8.6108428498
 Ca         7.1966209463        2.7289206161       13.8448463420
 Ca         5.7949244601        5.4717634753        2.8784811849
  C         4.9745323711        2.5888222951        4.2147985179
  C         8.2122769097        3.3522921826       10.0392607824
  C         6.7860927621        5.3516776739       15.3854446143
  C         3.9313716430        2.3214711188       12.7623613579
  C         7.5247180851        2.8500169412        1.6565886627
  C         6.0023898641        4.8612558235        7.1685809084
  O         6.0984610476        1.9701011578        4.3760739524
  O         9.3727158893        2.7161781908        9.9840278689
  O         7.8413847059        4.6072214491       15.5187373552
  O         4.9104090413        3.8841412905        4.3008378581
  O         8.2076614204        4.6540020045       10.1039695852
  O         6.8770379367        6.6415971741       15.4467348940
  O         7.6576285122        4.3813637783        4.3160643713
  O         7.1011553978        2.7222414378       10.0197454060
  O         5.6441950309        4.7546549302       15.1737583636
  O         7.4373416766        0.7550869198       12.4806027798
  O         6.3869963300        3.4876270946        1.4434871109
  O         5.4121461309        5.9276001585        6.8811953317
  O         4.4759687614        6.7523745429       13.2663139953
  O         7.5436564853        1.6414447498        2.0517696715
  O         5.3441553700        3.6939107139        7.2721351457
  O         4.9313302789        3.1763111069       12.8699755902
  O         8.6469338669        3.5181748206        1.5106811917
  O         7.3296624571        4.7709002721        7.2939255025
     120
 i =      299, E =     -2172.8377033721
 Ca        -0.0174806450       -0.4351902957       -0.6340758193
 Ca         2.4491026325        0.3123419197        4.8687784697
 Ca         0.6652773843        2.1245322369       11.9387421688
 Ca        -0.2053723174        0.4685522089        8.4487664004
 Ca         2.7787791710       -0.4175479454       13.5832580799
 Ca         0.0050892005        2.3583452547        3.1086205776
  C        -0.6544459883       -0.3749831972        4.3023105577
  C         2.5104501024        0.3351248003        9.7996460111
  C         1.8289771153        1.8642817542       15.8264957574
  C        -0.2069409399       -0.7167507290       13.7934722364
  C         1.7650234021       -0.3163626571        1.6590037047
  C         0.9654977558        2.1093633563        6.4390696008
  O         0.4869551367       -0.8774216274        4.1471657658
  O         3.7769586782        0.3586926280        9.4787481302
  O         2.3764964718        0.6888205737       15.6794295215
  O        -1.0896827005        0.7812101531        4.5035128310
  O         1.8793707706        1.4442344566       10.0648999997
  O         2.4700440253        2.9843516005       15.9316085632
  O         3.9042518830        1.9448871019        3.8929312951
  O         1.8262822735       -0.7443527328        9.7480688633
  O         0.5252582099        1.8577836437       15.8821260053
  O         2.8502010715       -2.5803592636       12.5596835707
  O         0.9119677800        0.6205264646        1.8044064230
  O        -0.3873527441        2.4628995732        6.9319535432
  O        -0.7203725049        3.6732998774       13.0273739508
  O         1.3737286513       -1.4661927127        1.0952009714
  O         1.2330584111        0.7934462838        6.8178856841
  O         0.5502956520        0.0425358127       12.9905766121
  O         3.0231605431       -0.2127881736        1.9633826253
  O         1.8384145657        3.0452301800        7.1249781318
 Ca         3.6344219955       -1.3166153215       -0.0479256097
 Ca         6.5143517064       -1.0543500701        5.6650926861
 Ca         5.8207758743        1.1545192283       10.9832643176
 Ca         3.1634646627       -2.1129603392        8.5783221385
 Ca         7.1128907158       -0.3231572822       14.3767335068
 Ca         5.2564458823        0.8357609927        2.2789516762
  C         3.0757991115       -3.1370896378        3.9578320633
  C         6.4835131110       -1.4757699824        9.0841895456
  C         4.9141617509        0.6704985073       15.5770010966
  C         4.1551888838       -2.5878974938       12.5295217842
  C         7.0876895303       -1.3506725252        0.5841412202
  C         4.6289613016        0.6097361618        6.7648653836
  O         5.3299866636       -4.0292203180        4.0327499823
  O         9.9318778620       -2.3477542532       10.1509820876
  O         7.8279982358        0.4177884577       16.4017657716
  O         4.7848782761       -0.5437810474        4.1686591519
  O         6.7082467705       -0.4193891948        9.7631227794
  O         5.2205208816        1.6883021094       14.8590383886
  O         8.2213523357       -1.2736591992        4.2180676170
  O         5.4943846090       -2.2436768745        9.2746629880
  O         4.8637698043        0.7474003405       16.8635479374
  O         8.0118014256       -3.5308624703       11.6730311791
  O         6.0579671154       -1.0868123944        1.3270604066
  O         3.8649099928        1.5536717897        6.4957808132
  O         4.0799483240        1.1100549216       12.3415220831
  O         6.7893392037       -5.2144224373        1.8399419357
  O         4.6706292861       -1.8996727903        6.6987518001
  O         4.8636804772       -1.6225329136       12.1717149988
  O         8.2754550007       -1.3462519600        1.0419484307
  O         5.8617114741        0.6364759773        7.0004741519
 Ca        -0.2440601469        3.8001664563       -0.4981682780
 Ca         3.4291361307        4.3123554111        5.9776265760
 Ca         3.2860470383        7.4405461332       11.3581424640
 Ca         0.4596296852        4.2139660767        8.3809322260
 Ca         3.3173392297        4.7165857752       14.0161953845
 Ca         2.1703454316        5.8921632501        2.6426168710
  C        -0.3988859017        5.6100282793        4.1152343310
  C         3.1443135831        4.3035023962       10.6673981352
  C         1.7831529901        6.4715191840       16.4084492898
  C        -0.1282457191        4.8286495279       13.1193342230
  C         3.1655420200        3.4516729217        1.5595393736
  C         2.4747400651        6.8630591413        7.9556629405
  O         1.1693554477        2.2545710156        5.0715460254
  O         4.2572688315        3.6345075398       10.4732573768
  O         2.7510791068        6.2661591249       15.5925417137
  O         0.2981593849        6.7366842481        3.8369115380
  O         4.1030100044        7.0813874783        9.3209736897
  O         2.7077597046       10.3053960101       15.6735764335
  O         3.6238079791        5.9197135267        4.3198077277
  O         2.1685605399        4.0926734185        9.8586215916
  O         0.5922219217        6.0523276279       16.2709826873
  O         2.7335517861        2.6693158715       13.1026186987
  O         1.0816542300        4.6149976613        1.2519238749
  O        -1.1113318596        8.0170029811        6.7222491247
  O        -0.2923139759        8.1632102218       14.9791577438
  O         3.6843815722        2.3494008922        1.3421761989
  O         2.2548555380        5.7320929564        7.3550615700
  O         0.9736360227        5.0257877381       13.6685658620
  O         3.7542757426        4.5829608437        1.5289485707
  O         3.0502202506        7.8437114385        7.3371220493
 Ca         5.0590928587        3.1057662358       -0.3628291432
 Ca         7.4637455526        2.6939212811        6.1495507573
 Ca         5.9964640175        5.0117551268       11.3455075865
 Ca         3.5208069052        2.5696531005        8.6082416101
 Ca         7.1995322918        2.7293499709       13.8474211705
 Ca         5.7943123628        5.4726227946        2.8806498352
  C         4.9755564752        2.5878641430        4.2144985566
  C         8.2096714657        3.3532058725       10.0402475224
  C         6.7853129667        5.3525162301       15.3774492349
  C         3.9303998103        2.3178913095       12.7541688470
  C         7.5260437649        2.8548982494        1.6584549012
  C         6.0036223700        4.8619410096        7.1738028858
  O         6.0986118694        1.9625028493        4.3737044655
  O         9.3668953964        2.7113697872        9.9793167368
  O         7.8447555046        4.6139775445       15.5131042401
  O         4.9100224389        3.8841889377        4.2993106053
  O         8.2171379351        4.6565851840       10.0989328789
  O         6.8753438517        6.6416927208       15.4409300918
  O         7.6565474278        4.3817524960        4.3201930797
  O         7.0886839932        2.7382883722       10.0341632511
  O         5.6426232257        4.7514797349       15.1759275886
  O         7.4436450984        0.7566268466       12.4763714820
  O         6.3845193801        3.4887013318        1.4510715231
  O         5.4129070819        5.9275265005        6.8805389197
  O         4.4703284192        6.7575859717       13.2702570692
  O         7.5478501075        1.6443406868        2.0494697759
  O         5.3479037471        3.6948738601        7.2781800606
  O         4.9339960378        3.1696525692       12.8647471401
  O         8.6490696282        3.5227097416        1.5095040156
  O         7.3288352490        4.7734918794        7.3024917729
     120
 i =      300, E =     -2172.8401625014
 Ca        -0.0213531129       -0.4291704943       -0.6324481156
 Ca         2.4446811609        0.3098698556        4.8651761199
 Ca         0.6691095630        2.1245854462       11.9366126789
 Ca        -0.2017060100        0.4690665568        8.4441018265
 Ca         2.7839779131       -0.4207046020       13.5877195044
 Ca         0.0059704920        2.3559705848        3.1076006671
  C        -0.6532801151       -0.3773538437        4.3042730241
  C         2.5106392593        0.3347589210        9.7975861640
  C         1.8285695885        1.8655502958       15.8225587784
  C        -0.2075699848       -0.7113865176       13.7950819143
  C         1.7652002611       -0.3207531537        1.6623596061
  C         0.9657449274        2.1109104400        6.4398400015
  O         0.4861883589       -0.8814729764        4.1478393905
  O         3.7772155176        0.3561155023        9.4770487182
  O         2.3780027142        0.6926030125       15.6797683821
  O        -1.0876730539        0.7793488907        4.5073434203
  O         1.8783653865        1.4452369088       10.0595163347
  O         2.4723610881        2.9828117792       15.9241145186
  O         3.9050990367        1.9461588282        3.8978034920
  O         1.8270309568       -0.7442144955        9.7451271564
  O         0.5241109364        1.8571821595       15.8838395765
  O         2.8484169319       -2.5867676612       12.5568904943
  O         0.9147990516        0.6203631808        1.8031461999
  O        -0.3885476616        2.4650569601        6.9321254302
  O        -0.7209466908        3.6716656960       13.0275890976
  O         1.3718983197       -1.4684968906        1.0979568417
  O         1.2364186437        0.7926976182        6.8155967952
  O         0.5525440327        0.0401116080       12.9873156048
  O         3.0243320663       -0.2214791354        1.9716616804
  O         1.8383312660        3.0476820030        7.1251641401
 Ca         3.6326767669       -1.3170805280       -0.0437509847
 Ca         6.5148760821       -1.0458097622        5.6660846909
 Ca         5.8232016967        1.1471213707       10.9850532526
 Ca         3.1597099675       -2.1128628261        8.5815040099
 Ca         7.1140802787       -0.3212957154       14.3717029514
 Ca         5.2635777627        0.8377083270        2.2780739508
  C         3.0748883021       -3.1349778773        3.9628255669
  C         6.4810305665       -1.4734293116        9.0822408132
  C         4.9147830587        0.6703146731       15.5804536821
  C         4.1523436272       -2.5902517574       12.5325323266
  C         7.0877571417       -1.3520302540        0.5819846589
  C         4.6308655807        0.6135315822        6.7678275681
  O         5.3237493397       -4.0334113354        4.0296116994
  O         9.9376149799       -2.3433400263       10.1470078865
  O         7.8283710360        0.4222672126       16.3993823483
  O         4.7886543404       -0.5387953349        4.1644985292
  O         6.7144334983       -0.4208655984        9.7650608115
  O         5.2194800551        1.6922335389       14.8667806750
  O         8.2268462640       -1.2792842818        4.2208341963
  O         5.4907065799       -2.2392498960        9.2742409669
  O         4.8650891803        0.7441623232       16.8693017598
  O         8.0096658695       -3.5292085760       11.6753975371
  O         6.0581224205       -1.0929401401        1.3262400636
  O         3.8708732824        1.5588726069        6.4952361594
  O         4.0739882973        1.1031990045       12.3407009680
  O         6.7910182310       -5.2144073422        1.8421055004
  O         4.6709150390       -1.8980211833        6.6976762446
  O         4.8633953260       -1.6228268718       12.1836878687
  O         8.2769566906       -1.3452916957        1.0369936494
  O         5.8594220991        0.6353390412        7.0130493041
 Ca        -0.2465031064        3.8002509414       -0.5049117993
 Ca         3.4343776144        4.3164187688        5.9799238981
 Ca         3.2992416411        7.4407335413       11.3589401552
 Ca         0.4537515248        4.2171231036        8.3782583034
 Ca         3.3187366751        4.7120435754       14.0177757707
 Ca         2.1709708979        5.8868844474        2.6395570461
  C        -0.4013871289        5.6104249503        4.1180323430
  C         3.1405288490        4.3066316814       10.6677071682
  C         1.7837859146        6.4729858022       16.4048430523
  C        -0.1296373512        4.8270423749       13.1203454932
  C         3.1666048324        3.4478902715        1.5563506506
  C         2.4732967452        6.8617133693        7.9543854332
  O         1.1680350122        2.2574666357        5.0693163154
  O         4.2532719367        3.6364866251       10.4733673291
  O         2.7508609823        6.2630195267       15.5915207186
  O         0.2991669416        6.7406693421        3.8366758020
  O         4.1077127749        7.0829534013        9.3167923350
  O         2.7156964605       10.3133333572       15.6754521468
  O         3.6334709202        5.9188053200        4.3095688374
  O         2.1619149325        4.0962768478        9.8623158467
  O         0.5921313642        6.0544051176       16.2686285437
  O         2.7288428238        2.6634403268       13.0946219870
  O         1.0841675102        4.6118425716        1.2402806636
  O        -1.1086506211        8.0184923493        6.7243786243
  O        -0.2872662706        8.1654300692       14.9735424351
  O         3.6869085559        2.3449071118        1.3498704322
  O         2.2472544965        5.7312387445        7.3529999174
  O         0.9743455560        5.0240770328       13.6640831739
  O         3.7551413824        4.5810300336        1.5195503572
  O         3.0473778029        7.8435030578        7.3341364667
 Ca         5.0525818392        3.1101657366       -0.3563848551
 Ca         7.4654350170        2.6918327390        6.1472138620
 Ca         5.9928112981        5.0041658087       11.3408613974
 Ca         3.5155704848        2.5709025273        8.6047225913
 Ca         7.2030983494        2.7287023886       13.8503958342
 Ca         5.7939460592        5.4736108365        2.8819068707
  C         4.9769641895        2.5868313390        4.2144226683
  C         8.2064953659        3.3549910460       10.0416062098
  C         6.7854257673        5.3531320954       15.3704429908
  C         3.9287023157        2.3141111934       12.7488642619
  C         7.5276308310        2.8589243220        1.6604407980
  C         6.0044263942        4.8615063339        7.1796984948
  O         6.0987111615        1.9556155683        4.3720389036
  O         9.3601346201        2.7069454721        9.9754438368
  O         7.8505689324        4.6229973880       15.5095140629
  O         4.9094287119        3.8839998881        4.2997030145
  O         8.2267403263        4.6588600509       10.0926659506
  O         6.8743506813        6.6406197669       15.4374773227
  O         7.6550544683        4.3815236091        4.3243752870
  O         7.0781614571        2.7532167422       10.0509849088
  O         5.6405400360        4.7486434775       15.1779075618
  O         7.4489773117        0.7582707743       12.4733288070
  O         6.3821655628        3.4901021836        1.4589642464
  O         5.4133582019        5.9267782092        6.8795655907
  O         4.4643744748        6.7647587666       13.2738841248
  O         7.5533016677        1.6465930014        2.0448884791
  O         5.3515354865        3.6950415079        7.2845400291
  O         4.9371490917        3.1626650675       12.8590325401
  O         8.6502504679        3.5270849403        1.5088559113
  O         7.3281054274        4.7757856764        7.3095153117
     120
 i =      301, E =     -2172.8422394168
 Ca        -0.0253538421       -0.4238625158       -0.6326924655
 Ca         2.4419526389        0.3087201136        4.8608649946
 Ca         0.6706437018        2.1232470339       11.9345215521
 Ca        -0.1986213759        0.4700988226        8.4390251542
 Ca         2.7884497500       -0.4246760833       13.5919341037
 Ca         0.0042079408        2.3532040177        3.1060391918
  C        -0.6530023914       -0.3809603385        4.3067972238
  C         2.5107408659        0.3353320271        9.7953870363
  C         1.8299472621        1.8661955381       15.8193726821
  C        -0.2078915158       -0.7074031215       13.7979453966
  C         1.7645398670       -0.3247714992        1.6662911690
  C         0.9656393677        2.1125356068        6.4384483140
  O         0.4849501525       -0.8846042339        4.1478297176
  O         3.7777326990        0.3557038693        9.4748729291
  O         2.3810317178        0.6948599323       15.6795823892
  O        -1.0872738233        0.7757943705        4.5118509894
  O         1.8770737526        1.4464352382       10.0545051939
  O         2.4765001247        2.9815882944       15.9170783498
  O         3.9056929371        1.9464926859        3.9010618279
  O         1.8273117883       -0.7430314325        9.7424776952
  O         0.5253527387        1.8564273101       15.8854030544
  O         2.8461881937       -2.5934117615       12.5530545664
  O         0.9160874361        0.6200264886        1.8029870561
  O        -0.3893729933        2.4661486917        6.9320271695
  O        -0.7220409848        3.6699716361       13.0285983913
  O         1.3697111958       -1.4710681955        1.0986309538
  O         1.2400818681        0.7930604703        6.8135580848
  O         0.5540797174        0.0373807684       12.9861167637
  O         3.0235477198       -0.2313309334        1.9813649644
  O         1.8373652632        3.0509836579        7.1240322284
 Ca         3.6310785822       -1.3169216578       -0.0414691456
 Ca         6.5145301039       -1.0366783370        5.6660130512
 Ca         5.8250890086        1.1413674302       10.9867024245
 Ca         3.1570216300       -2.1120187292        8.5832967263
 Ca         7.1135834514       -0.3185022939       14.3668257535
 Ca         5.2711206717        0.8379841996        2.2772216260
  C         3.0736440621       -3.1322115419        3.9698159527
  C         6.4793663902       -1.4709337468        9.0810792890
  C         4.9149839458        0.6705534519       15.5856014874
  C         4.1498273826       -2.5924628570       12.5344351869
  C         7.0874186137       -1.3543218720        0.5810449172
  C         4.6308241208        0.6162035725        6.7710867938
  O         5.3177662209       -4.0372544957        4.0258612646
  O         9.9451159014       -2.3383366377       10.1437260370
  O         7.8289218054        0.4265353729       16.3968489210
  O         4.7946264499       -0.5348342005        4.1627213211
  O         6.7210252550       -0.4222452267        9.7666675309
  O         5.2188392393        1.6948769429       14.8762323757
  O         8.2312467203       -1.2856042337        4.2227945614
  O         5.4869858691       -2.2332990086        9.2738707202
  O         4.8674000429        0.7424724398       16.8754700817
  O         8.0083593645       -3.5247458163       11.6767771981
  O         6.0584339799       -1.0995280337        1.3264352180
  O         3.8742790688        1.5630666595        6.4953234092
  O         4.0696274563        1.0957077996       12.3404132689
  O         6.7936222972       -5.2163080361        1.8457408526
  O         4.6707079217       -1.8963447752        6.6961130083
  O         4.8621977146       -1.6229015604       12.1951419039
  O         8.2782739689       -1.3448940836        1.0311413078
  O         5.8571415858        0.6338569685        7.0234943943
 Ca        -0.2496512255        3.8001334891       -0.5113859118
 Ca         3.4400779890        4.3204489860        5.9819172340
 Ca         3.3133257487        7.4430847683       11.3599196342
 Ca         0.4478334778        4.2207352043        8.3757454192
 Ca         3.3188367461        4.7077281904       14.0177907656
 Ca         2.1712692738        5.8799383093        2.6355051236
  C        -0.4036591683        5.6100976445        4.1198957845
  C         3.1369574005        4.3102862829       10.6688316632
  C         1.7834006759        6.4740020269       16.4021930875
  C        -0.1308919660        4.8249312852       13.1213994432
  C         3.1681215605        3.4434230254        1.5538146895
  C         2.4712028966        6.8617203419        7.9522969594
  O         1.1659929216        2.2597606855        5.0675380080
  O         4.2483645722        3.6381254027       10.4723473362
  O         2.7495145257        6.2613366076       15.5904096879
  O         0.3013442666        6.7428052766        3.8349511732
  O         4.1121106816        7.0836831685        9.3119637653
  O         2.7239013319       10.3231662401       15.6757761259
  O         3.6437980867        5.9152467177        4.2986122438
  O         2.1561977914        4.1005297684        9.8649392993
  O         0.5915184175        6.0548925718       16.2671639751
  O         2.7236513452        2.6588944465       13.0848436163
  O         1.0879487676        4.6062899912        1.2302781678
  O        -1.1077305352        8.0215254656        6.7255120198
  O        -0.2843040399        8.1672949413       14.9727907131
  O         3.6879755905        2.3393992838        1.3567741541
  O         2.2413419980        5.7316546586        7.3503284171
  O         0.9743983625        5.0217265137       13.6612255561
  O         3.7567081344        4.5776470357        1.5095753625
  O         3.0451653638        7.8441818606        7.3323944398
 Ca         5.0485075087        3.1163916828       -0.3504780375
 Ca         7.4659714629        2.6906282067        6.1460928551
 Ca         5.9895939167        4.9955292107       11.3348085261
 Ca         3.5090034244        2.5716210926        8.6018675887
 Ca         7.2053858727        2.7296027358       13.8530549470
 Ca         5.7928961625        5.4751929342        2.8835375573
  C         4.9784647499        2.5856350045        4.2145580949
  C         8.2042517610        3.3580946967       10.0440014989
  C         6.7865398346        5.3535971614       15.3646087751
  C         3.9265565758        2.3092761852       12.7449651520
  C         7.5291690904        2.8630868305        1.6624953381
  C         6.0051090352        4.8603863810        7.1854630551
  O         6.0992568246        1.9509755718        4.3717510421
  O         9.3531956727        2.7024392135        9.9726883120
  O         7.8567657503        4.6325050071       15.5043090046
  O         4.9095838698        3.8830783154        4.3013962204
  O         8.2360130870        4.6598130612       10.0856173905
  O         6.8733396223        6.6400832091       15.4329905214
  O         7.6534419610        4.3809022615        4.3281713498
  O         7.0691638479        2.7687635048       10.0691917537
  O         5.6400061814        4.7458250557       15.1779662954
  O         7.4532556635        0.7607007454       12.4722320557
  O         6.3810656508        3.4927287234        1.4661561135
  O         5.4153054772        5.9256356191        6.8787533742
  O         4.4587617558        6.7710485930       13.2776800981
  O         7.5591291652        1.6500626255        2.0413727399
  O         5.3533259195        3.6950068383        7.2907648004
  O         4.9393305559        3.1555086171       12.8526894607
  O         8.6504606206        3.5317972830        1.5082493695
  O         7.3276941065        4.7759076721        7.3156770884
