     312
 i =       0, E =    -5481.0422797190
  C         5.1941121049       17.8324997165        2.9623682714
  C         5.8679449412       19.0568254235        2.9682207886
  C         7.1242791709       19.1780197824        3.5693302633
  C         7.7121542311       18.0578261829        4.1729784830
  C         7.0578060834       16.8235336469        4.1727614989
  C         5.8088971693       16.7194895400        3.5462602235
  H         5.4117500097       19.9065958779        2.4603456668
  H         7.5208493037       15.9436386451        4.6198432609
  H         5.3457438873       15.7407968690        3.4209561806
  H         7.6477908366       20.1347693604        3.5920890178
  H         4.2350970250       17.7190276874        2.4568923620
  H         8.6893291218       18.2112730211        4.6309067752
 Ca         4.0778247880       -0.0890017323       -0.1050877771
 Ca        -0.0267448766       -0.0662887912       -0.1106014689
  C        -2.0145047631       -2.6405753534       -0.0527669696
  C         2.0922451914       -2.6121551561       -0.0528280872
  O        -2.8453676637       -3.2785741839       -0.8546947362
  O         2.0711652755       -3.9296262101       -0.0723121592
  O        -1.2077815429       -3.2931376899        0.6975475198
  O         2.9018020894       -1.9760464587        0.7056880260
  O        -2.0319208303       -1.3194927955       -0.0569581236
  O         1.2583077699       -1.9666735326       -0.8465869175
 Ca        12.2841143976       -0.1020486334       -0.1056543874
 Ca         8.1790448973       -0.0792355422       -0.1110674104
  C         6.1914850047       -2.6535217835       -0.0533329228
  C        10.2982348073       -2.6252022205       -0.0532946788
  O         5.3605219464       -3.2916204540       -0.8552613189
  O        10.2771550551       -3.9425739130       -0.0726781165
  O         6.9982082190       -3.3060834835        0.6968815687
  O        11.1077918572       -1.9889928887        0.7051220728
  O         6.1739689377       -1.3324390678       -0.0575240699
  O         9.4643975376       -1.9796201204       -0.8471528776
 Ca         4.0729911715        4.9591233031       -0.0750585711
 Ca        -0.0260444429        5.0023769220       -0.0568413791
  C        -2.0298495754        2.4624666514        0.0088130087
  C         2.0709610838        2.4672850550       -0.0209985728
  O        -2.8408011986        1.8328131793       -0.8208633799
  O         1.9963874560        1.1541422309       -0.0473520853
  O        -1.1960150691        1.8182364047        0.7316783734
  O         2.9098423679        3.0553299439        0.7401099673
  O        -2.0962721515        3.7768454253        0.0644832893
  O         1.2666868726        3.1527057542       -0.8124049150
 Ca        12.2805796631        4.9453756389       -0.0758297220
 Ca         8.1796453429        4.9894290559       -0.0571073177
  C         6.1753407022        2.4498176584        0.0088490078
  C        10.2769508517        2.4543386250       -0.0215645260
  O         5.3649887391        1.8199657898       -0.8212286869
  O        10.2023772239        1.1411958009       -0.0479180384
  O         7.0096748569        1.8053904458        0.7311130774
  O        11.1159321356        3.0423833560        0.7395440072
  O         6.1087183018        3.7642948363        0.0648199326
  O         9.4726767982        3.1398593220       -0.8129702317
 Ca         4.1225476874       10.0013154642       -0.0533704982
 Ca         0.0163377112       10.0613583655       -0.0473462767
  C        -1.9967997983        7.5012013902        0.0121796787
  C         2.0953578591        7.5340815172        0.0220480070
  O        -2.8305594920        6.8652020005       -0.7889351754
  O         2.0506821070        6.2185420043        0.0191779549
  O        -1.1897717971        6.8516334244        0.7633132242
  O         2.9145112046        8.1683336623        0.7713515522
  O        -2.0116190072        8.8202779798        0.0082756107
  O         1.2739219596        8.1810159439       -0.7831025445
 Ca        12.3289373028        9.9882677688       -0.0538371174
 Ca         8.2226274786       10.0484114622       -0.0479122505
  C         6.2090899696        7.4882551179        0.0116137325
  C        10.3024472864        7.5209359018        0.0210807132
  O         5.3753301240        6.8521550939       -0.7894017601
  O        10.2605713023        6.2052996108        0.0170098559
  O         7.0162179707        6.8386869944        0.7627472710
  O        11.1207012937        8.1555862760        0.7708868561
  O         6.1942707607        8.8073317075        0.0077096645
  O         9.4800112657        8.1677680897       -0.7834704179
 Ca         4.1016753920       15.0876721566       -0.0084967246
 Ca        -0.0026944248       15.1102841478       -0.0139110687
  C        -1.9905541651       12.5360990140        0.0437240780
  C         2.1160953220       12.5642187391        0.0437610560
  O        -2.8214169079       11.8982001815       -0.7582030521
  O         2.0951154060       11.2467475274        0.0242769771
  O        -1.1837309509       11.8835371563        0.7939385626
  O         2.9257523777       13.2004272767        0.8022777987
  O        -2.0076702267       13.8571804622        0.0396329013
  O         1.2823579003       13.2097000472       -0.7499977881
 Ca        12.3079651653       15.0747246168       -0.0089627005
 Ca         8.2030956648       15.0975373925       -0.0143757372
  C         6.2153356029       12.5231527418        0.0431581317
  C        10.3221849378       12.5511715170        0.0432944575
  O         5.3844727023       11.8851539113       -0.7587696348
  O        10.3012050277       11.2336996688        0.0239103765
  O         7.0221588111       11.8705915204        0.7932726183
  O        11.1317421455       13.1874808466        0.8017118456
  O         6.1982193893       13.8441335557        0.0391663166
  O         9.4883476740       13.1967529807       -0.7504637433
 Ca         4.0973413074       20.1354957731        0.0216305356
 Ca        -0.0017936757       20.1791495411        0.0398502802
  C        -2.0056994510       17.6388407098        0.1053021332
  C         2.0949115358       17.6438581518        0.0756918343
  O        -2.8168505947       17.0094869104       -0.7242723343
  O         2.0204377501       16.3306151721        0.0493376786
  O        -1.1719646232       16.9948099801        0.8282687757
  O         2.9337929719       18.2320036749        0.8367010129
  O        -2.0721223428       18.9530194880        0.1609711410
  O         1.2906371609       18.3291794895       -0.7158151422
 Ca        12.3048297932       20.1217489031        0.0207593936
 Ca         8.2037961103       20.1662018328        0.0395843485
  C         6.1992908327       17.6261913959        0.1054381441
  C        10.3009013037       17.6309117217        0.0751258811
  O         5.3889393371       16.9966401573       -0.7247376393
  O        10.2264275179       16.3176687420        0.0487717254
  O         7.0337253087       16.9819633848        0.8278034776
  O        11.1398827396       18.2190570871        0.8361350528
  O         6.1327679588       18.9403684225        0.1614071527
  O         9.4966269346       18.3162324230       -0.7162810974
 Ca         0.9940711938       -2.5869173989       -3.1331651445
 Ca        -3.1184209615       -2.5786158694       -3.1349700144
  C         3.0221612354       -0.0599320763       -3.1224016751
  C        -1.0746243586       -0.0474503151       -3.1249808815
  O         2.2640774437       -0.7097272068       -3.9587095030
  O        -1.0979707542       -1.3455975592       -3.1004409438
  O         3.8093711791       -0.7231994650       -2.3193530990
  O        -0.2891393501        0.6041562055       -2.3129636318
  O         3.0007118917        1.2380657927       -3.0809385870
  O        -1.8362385359        0.6141237415       -3.9511422111
 Ca         9.2001609615       -2.5998639867       -3.1337311046
 Ca         5.0874688006       -2.5915615052       -3.1356359587
  C        11.2282510031       -0.0728786641       -3.1229676352
  C         7.1312652516       -0.0604965852       -3.1255474643
  O        10.4700672115       -0.7226736369       -3.9592754562
  O         7.1079190137       -1.3585438314       -3.1010068901
  O        12.0153609470       -0.7361458951       -2.3199190522
  O         7.9168504177        0.5912097755       -2.3135295850
  O        11.2068015016        1.2250192071       -3.0815051835
  O         6.3697512319        0.6011773115       -3.9517081643
 Ca         0.9805993305        2.4999651579       -3.0941885796
 Ca        -3.1238734992        2.4577428248       -3.1101157625
  C         3.0612513475        5.0031112842       -3.0903800707
  C        -1.0703687560        4.9936306012       -3.0902969484
  O         2.2685440301        4.4018813124       -3.9281768002
  O        -1.0974102832        3.6984751284       -3.0635377072
  O         3.8175041899        4.3038118785       -2.2904590561
  O        -0.2799949876        5.6381327260       -2.2788252131
  O         3.0911970796        6.2976905815       -3.0430416493
  O        -1.8290948152        5.6478218806       -3.9199055050
 Ca         9.1865890983        2.4870187278       -3.0947545328
 Ca         5.0818159534        2.4445968723       -3.1106829678
  C        11.2673411152        4.9901646964       -3.0909460308
  C         7.1355210178        4.9806836925       -3.0907628968
  O        10.4745337979        4.3889348824       -3.9287427534
  O         7.1084793328        3.6854282218       -3.0640042919
  O        12.0234939578        4.2908654485       -2.2910250093
  O         7.9259946283        5.6250856617       -2.2792918048
  O        11.2971868416        6.2847447879       -3.0437076004
  O         6.3768949526        5.6348754506       -3.9204714582
 Ca         1.0088473847        7.5364363122       -3.0639354884
 Ca        -3.0836771161        7.5246716371       -3.0760694536
  C         3.0696922673       10.0350029559       -3.0584549242
  C        -1.0607239243       10.0914280309       -3.0593524418
  O         2.2765827234        9.4323755546       -3.8965605300
  O        -1.0841729495        8.7915752532       -3.0339233347
  O         3.8247427029        9.3342099308       -2.2592433591
  O        -0.2744341190       10.7461434058       -2.2489154855
  O         3.0996365556       11.3286848183       -3.0115222225
  O        -1.8185328928       10.7562953850       -3.8853930332
 Ca         9.2149371582        7.5234890879       -3.0644014505
 Ca         5.1221126520        7.5117255226       -3.0766353930
  C        11.2757820350       10.0220563681       -3.0590208842
  C         7.1451658437       10.0784817587       -3.0599183881
  O        10.4826726489        9.4195289646       -3.8971258537
  O         7.1218168183        8.7786288232       -3.0344892879
  O        12.0308324706        9.3212633430       -2.2598093192
  O         7.9315554910       10.7330969779       -2.2494820751
  O        11.3057263233       11.3157382305       -3.0120881826
  O         6.3874568751       10.7433489550       -3.8859589864
 Ca         1.0180217977       12.5897563322       -3.0365740989
 Ca        -3.0945705212       12.5979586580       -3.0384795963
  C         3.0461115237       15.1165416590       -3.0258119024
  C        -1.0507745377       15.1287229480       -3.0282930132
  O         2.2880280417       14.4669471607       -3.8622184554
  O        -1.0742210851       13.8304752274       -3.0036537070
  O         3.8333217889       14.4534736296       -2.2226620554
  O        -0.2651893775       15.7804299452       -2.2163751320
  O         3.0246618644       16.4143395324       -2.9843500871
  O        -1.8122885573       15.7903968447       -3.8544537133
 Ca         9.2240115714       12.5768092657       -3.0370400541
 Ca         5.1113192468       12.5850123858       -3.0390455426
  C        11.2522012914       15.1035950712       -3.0263778624
  C         7.1551152303       15.1157766757       -3.0288589595
  O        10.4940178095       14.4540007306       -3.8627844086
  O         7.1316686828       13.8175289552       -3.0042196533
  O        12.0394115566       14.4405270418       -2.2232280155
  O         7.9408003904       15.7674835151       -2.2169410851
  O        11.2307516321       16.4013929446       -2.9849160472
  O         6.3937012105       15.7774504147       -3.8550196664
 Ca         1.0047493029       17.6762385820       -2.9976000935
 Ca        -3.1001233743       17.6341175142       -3.0136266103
  C         3.0852016358       20.1795850195       -2.9937902979
  C        -1.0464195724       20.1694043516       -2.9937116307
  O         2.2923946341       19.5785552012       -3.8315857477
  O        -1.0733618946       18.8737493682       -2.9670555765
  O         3.8414543263       19.4801849796       -2.1937699218
  O        -0.2561450148       20.8144066234       -2.1822367063
  O         3.1151473679       21.4741643168       -2.9464518765
  O        -1.8050446789       20.8241948239       -3.8232163776
 Ca         9.2107392286       17.6633921498       -2.9981654103
 Ca         5.1056662419       17.6210707654       -3.0140931882
  C        11.2912915613       20.1667384296       -2.9943556216
  C         7.1594702015       20.1564574429       -2.9941775790
  O        10.4984844018       19.5656086134       -3.8321517078
  O         7.1325280370       18.8609024573       -2.9675208883
  O        12.0474440882       19.4672391860       -2.1944358730
  O         7.9498447589       20.8014595570       -2.1827026615
  O        11.3211371299       21.4612185232       -2.9471178277
  O         6.4009450889       20.8112483938       -3.8237823308
 Ca        -2.1323055257       -0.0267744478       -6.2056493654
 Ca         1.9698757254       -0.0420735784       -6.2016883797
  C        -0.0911915559       -2.5541384202       -6.2231551627
  C        -4.1898956629       -2.5534648636       -6.2240093734
  O        -0.8937627588       -3.1977263315       -7.0181200265
  O        -4.1753401432       -3.8497771108       -6.2143602920
  O         0.7082180551       -3.2169225983       -5.4362045562
  O        -3.3999972061       -1.8921993781       -5.4380314376
  O        -0.0918354616       -1.2510284426       -6.2201615443
  O        -4.9964492726       -1.9183370665       -7.0161356802
 Ca         6.0736842421       -0.0397208778       -6.2062153185
 Ca        10.1758654932       -0.0550200084       -6.2022543329
  C         8.1147982119       -2.5670848502       -6.2237211159
  C         4.0160941050       -2.5664112937       -6.2245753265
  O         7.3122270091       -3.2106727615       -7.0186859797
  O         4.0306496246       -3.8627235408       -6.2149262452
  O         8.9142078229       -3.2298690283       -5.4367705094
  O         4.8059925617       -1.9051458081       -5.4385973908
  O         8.1141543062       -1.2639748726       -6.2207274975
  O         3.2095404952       -1.9312834966       -7.0167016334
 Ca        -2.1243219911        5.0321167959       -6.1734523502
 Ca         1.9778592600        5.0168176653       -6.1694913645
  C        -0.0832080212        2.5047528235       -6.1909581475
  C        -4.1819121282        2.5054263800       -6.1918123582
  O        -0.8857792241        1.8611649122       -6.9859230113
  O        -4.1673566086        1.2091141329       -6.1821632768
  O         0.7162015898        1.8419686454       -5.4040075410
  O        -3.3920136714        3.1666918656       -5.4058344224
  O        -0.0838519269        3.8078628011       -6.1879645291
  O        -4.9884657380        3.1405541772       -6.9839386650
 Ca         6.0816677767        5.0191703659       -6.1740183033
 Ca        10.1838490279        5.0038712352       -6.1700573177
  C         8.1227817466        2.4918063935       -6.1915241007
  C         4.0240776396        2.4924799500       -6.1923783113
  O         7.3202105437        1.8482184821       -6.9864889645
  O         4.0386331592        1.1961677029       -6.1827292300
  O         8.9221913576        1.8290222154       -5.4045734942
  O         4.8139760964        3.1537454356       -5.4064003756
  O         8.1221378409        3.7949163710       -6.1885304823
  O         3.2175240298        3.1276077471       -6.9845046182
 Ca        -2.1163384565       10.0910080396       -6.1412553350
 Ca         1.9858427947       10.0757089090       -6.1372943493
  C        -0.0752244866        7.5636440672       -6.1587611323
  C        -4.1739285936        7.5643176237       -6.1596153430
  O        -0.8777956895        6.9200561559       -6.9537259961
  O        -4.1593730740        6.2680053766       -6.1499662616
  O         0.7241851244        6.9008598891       -5.3718105258
  O        -3.3840301368        8.2255831093       -5.3736374072
  O        -0.0758683923        8.8667540448       -6.1557675139
  O        -4.9804822033        8.1994454208       -6.9517416498
 Ca         6.0896513114       10.0780616096       -6.1418212881
 Ca        10.1918325625       10.0627624789       -6.1378603025
  C         8.1307652812        7.5506976371       -6.1593270855
  C         4.0320611742        7.5513711937       -6.1601812961
  O         7.3281940783        6.9071097258       -6.9542919493
  O         4.0466166939        6.2550589465       -6.1505322147
  O         8.9301748922        6.8879134591       -5.3723764790
  O         4.8219596310        8.2126366793       -5.3742033604
  O         8.1301213755        8.8538076147       -6.1563334671
  O         3.2255075645        8.1864989908       -6.9523076030
 Ca        -2.1083549218       15.1498992833       -6.1090583197
 Ca         1.9938263293       15.1346001526       -6.1050973341
  C        -0.0672409520       12.6225353109       -6.1265641171
  C        -4.1659450590       12.6232088674       -6.1274183278
  O        -0.8698121548       11.9789473995       -6.9215289809
  O        -4.1513895393       11.3268966203       -6.1177692464
  O         0.7321686590       11.9597511328       -5.3396135106
  O        -3.3760466022       13.2844743530       -5.3414403920
  O        -0.0678848577       13.9256452884       -6.1235704987
  O        -4.9724986687       13.2583366645       -6.9195446346
 Ca         6.0976348460       15.1369528532       -6.1096242729
 Ca        10.1998160971       15.1216537226       -6.1056632873
  C         8.1387488159       12.6095888808       -6.1271300703
  C         4.0400447089       12.6102624374       -6.1279842809
  O         7.3361776130       11.9660009695       -6.9220949341
  O         4.0546002285       11.3139501902       -6.1183351995
  O         8.9381584269       11.9468047027       -5.3401794638
  O         4.8299431657       13.2715279229       -5.3420063452
  O         8.1381049102       13.9126988584       -6.1241364519
  O         3.2334910991       13.2453902345       -6.9201105878
 Ca        -2.1003713872       20.2087905270       -6.0768613045
 Ca         2.0018098640       20.1934913963       -6.0729003189
  C        -0.0592574173       17.6814265545       -6.0943671019
  C        -4.1579615243       17.6821001111       -6.0952213126
  O        -0.8618286202       17.0378386432       -6.8893319657
  O        -4.1434060047       16.3857878639       -6.0855722312
  O         0.7401521937       17.0186423765       -5.3074164954
  O        -3.3680630675       18.3433655967       -5.3092433768
  O        -0.0599013230       18.9845365321       -6.0913734835
  O        -4.9645151341       18.3172279082       -6.8873476194
 Ca         6.1056183806       20.1958440969       -6.0774272577
 Ca        10.2077996318       20.1805449663       -6.0734662721
  C         8.1467323505       17.6684801245       -6.0949330551
  C         4.0480282435       17.6691536810       -6.0957872657
  O         7.3441611476       17.0248922132       -6.8898979189
  O         4.0625837631       16.3728414339       -6.0861381843
  O         8.9461419615       17.0056959464       -5.3079824486
  O         4.8379267003       18.3304191666       -5.3098093300
  O         8.1460884448       18.9715901021       -6.0919394367
  O         3.2414746338       18.3042814782       -6.8879135726
