     120
 i =        0, time =        0.000, E =      -698.1181145151
  C         4.8537960000        8.2012230000       11.1376970000
  N         6.3092890000        7.8787410000       10.9781550000
  C         6.6020610000        6.7800840000       11.9537730000
  C         5.2571080000        6.0588980000       12.2083440000
  C         4.2677880000        7.1863610000       12.1647190000
 Cu         7.4040030000        9.5518840000       11.1198000000
  O         8.4346230000        9.3010500000       13.2786870000
  C         4.6247590000        9.6442550000       11.6455750000
  O         5.6202480000       10.5052590000       11.6903840000
  N         8.4044290000       11.2161950000       10.4687370000
  C         8.4955930000       12.3511820000       11.4753370000
  C         9.9258260000       12.8520070000       11.3395870000
  C        10.7009130000       11.5637530000       11.0026710000
  C         9.7800120000       10.7892330000       10.0510650000
  C         9.9933210000        9.3014000000       10.0794930000
  O        11.1593640000        8.9144740000        9.7917480000
  O         9.0032160000        8.5560270000       10.4273870000
  O         3.4722390000       10.0532530000       11.9388380000
  O         7.1920870000        8.9004310000       15.5918670000
  O         6.6277390000        6.4432690000       16.4719820000
  O        13.6830850000        9.7471240000        9.2864190000
  O         1.8898630000       10.9148420000        9.8697970000
  O        10.4059180000        7.4048690000       13.6122700000
  O         1.4465540000       11.6248040000       12.9802530000
  O         6.1855150000       11.4444100000       16.0154260000
  O        12.5295340000        7.4442690000       11.7099280000
  O         6.1199990000        3.9908400000       15.2556560000
  O         9.1445930000       11.5669280000       14.8172760000
  O         4.0319480000        9.8353360000       16.9334950000
  O         3.5735520000        7.8383870000       14.9851840000
  O         1.2309410000        7.7362020000       13.7849160000
  O         5.1043460000       10.5609670000        8.8646470000
  O         4.8682120000       13.2730600000       11.2226650000
  O         6.5305980000       14.8535660000        9.5206750000
  O         7.0518870000       12.8014060000        7.7689380000
  O         3.0416580000       15.3710820000       11.9544780000
  O         9.9530720000       12.4136050000        7.2356990000
  O        10.2110320000        9.6973860000        6.1354860000
  O        12.0279960000        7.6402640000        7.2208600000
  O         1.7651250000       13.9709370000        9.6472540000
  O        -0.6014370000       12.6251420000       10.8737100000
  O         1.0327260000        6.7392920000       10.8940500000
  O         3.0574310000        7.8103680000        9.4215940000
  O        10.2109690000        5.7005900000       10.5306620000
  O         7.9920970000        5.8885070000        8.3162770000
  O         8.6792450000        4.2340440000       12.9757990000
  H         7.3907840000        6.1041580000       11.5914740000
  H         6.9631520000        7.2581300000       12.8822680000
  H         4.3534090000        8.0918990000       10.1699120000
  H         4.1868000000        7.6238830000       13.1522800000
  H         3.2566130000        6.9080130000       11.8702420000
  H         5.2441600000        5.5826430000       13.1945160000
  H         5.0724110000        5.2804910000       11.4482750000
  H         7.7286720000       13.1002440000       11.2405710000
  H         8.3421770000       11.9466660000       12.4824120000
  H        10.0200670000       13.5957450000       10.5322920000
  H        10.2961220000       13.2967360000       12.2710460000
  H        11.6676430000       11.7799330000       10.5362310000
  H        10.8692450000       10.9801950000       11.9202540000
  H         9.9990630000       11.1206120000        9.0153980000
  H         7.9017100000       11.5672960000        9.6519380000
  H         6.5424860000        7.5334360000       10.0393900000
  H         7.9907030000        9.0754840000       14.1408030000
  H         9.1735370000        8.5854390000       13.2073040000
  H         6.7377880000        8.0465160000       15.6740450000
  H         6.5472590000        9.5859180000       15.3114560000
  H         6.7326380000        6.1312890000       17.4118520000
  H         6.4892100000        5.7404350000       15.8096310000
  H        13.5013140000        7.5623920000       11.6360520000
  H        12.1305320000        7.9665570000       10.9487960000
  H         2.4051290000       10.7335330000       10.6819040000
  H         1.7674410000       11.8897180000        9.8067510000
  H        11.2636200000        7.3428960000       13.1104740000
  H         5.2606880000       11.1568660000       16.1972650000
  H         6.5396310000       11.6913800000       16.8961910000
  H         2.3550200000       11.1622760000       12.7198030000
  H         1.6885060000       12.2332850000       13.7460080000
  H        12.8240720000        9.5470560000        9.7383090000
  H        14.1574240000       10.3964120000        9.7941700000
  H         3.4915870000        9.9715570000       17.7806180000
  H         4.6859880000        9.2664690000       17.3258100000
  H         9.0537430000       10.6244000000       14.5301200000
  H         8.2764240000       11.7865930000       15.2029290000
  H         5.3630680000        3.8378130000       14.5902970000
  H         6.7616630000        3.8264380000       14.5290120000
  H         2.8359420000        7.3371220000       14.5299910000
  H         3.2731110000        8.6131150000       15.4652140000
  H         1.2427200000        8.0729200000       14.6838470000
  H         5.1749280000       12.3530270000       11.5150500000
  H         4.1299950000       13.0501610000       10.6116160000
  H         7.1955280000       15.3486660000       10.0540960000
  H         5.9389160000       14.4047650000       10.1595310000
  H         6.9369170000       13.5816700000        8.3391180000
  H         6.4309970000       12.9386340000        7.0308350000
  H         3.5635080000       16.1577520000       11.6662440000
  H         3.7218870000       14.6769130000       12.0698880000
  H        10.1415420000       11.6182560000        6.6568930000
  H         8.9499120000       12.4567670000        7.2929920000
  H        10.8014670000        8.9405680000        6.3080990000
  H         9.3271390000        9.4108070000        6.5104240000
  H        12.8433010000        8.0260700000        7.6036990000
  H        11.5703620000        7.2050980000        8.0345130000
  H         0.8806900000       13.6404850000        9.9263070000
  H         2.1266720000       14.4175760000       10.4481720000
  H         0.1324020000       12.1374040000       11.2905760000
  H        -1.1244480000       13.0002730000       11.6059380000
  H         9.8899380000        6.6209120000       10.4063190000
  H        11.1783810000        5.8006480000       10.6447110000
  H         8.3136580000        6.5991010000        7.7400730000
  H         8.8152750000        5.5878710000        8.7806820000
  H         2.4163540000        7.4625370000       10.1134840000
  H         2.8546300000        8.7654570000        9.3657610000
  H         0.5642720000        7.2480710000       10.4012180000
  H         4.1359940000       10.7205710000        8.6776570000
  H         5.5583870000       11.3609450000        8.5615380000
  H         9.0814420000        4.3355050000       12.0933080000
  H         9.1075870000        4.9542360000       13.4888060000
  H         9.9277170000        7.4300440000       12.7917890000
  H         1.2320590000        7.1841170000       11.7094630000
  H         1.8692210000        8.4162740000       13.6043560000
     120
 i =        1, time =        2.000, E =      -698.1682916028
  C         4.8554665680        8.2029967189       11.1405587870
  N         6.3090663770        7.8782603682       10.9790895540
  C         6.6023159968        6.7796990178       11.9543720095
  C         5.2581103585        6.0583151115       12.2079407142
  C         4.2676390735        7.1872697916       12.1635268300
 Cu         7.4038872670        9.5520511595       11.1198258360
  O         8.4360762396        9.2994773401       13.2779491621
  C         4.6266424457        9.6458997858       11.6447635351
  O         5.6205114774       10.5036791827       11.6904448538
  N         8.4038347355       11.2160044837       10.4690953431
  C         8.4959261578       12.3506739974       11.4750113926
  C         9.9262066934       12.8518152255       11.3395065919
  C        10.7014562734       11.5641688203       11.0029599690
  C         9.7800228687       10.7904072328       10.0508427273
  C         9.9938596631        9.3027402783       10.0800016660
  O        11.1589581576        8.9131910392        9.7920454575
  O         9.0037606878        8.5553025090       10.4271857662
  O         3.4714503031       10.0525972174       11.9392127717
  O         7.1922291175        8.9013812942       15.5910547599
  O         6.6276970848        6.4445056223       16.4730074672
  O        13.6824760085        9.7458804867        9.2858662509
  O         1.8897392970       10.9149278098        9.8690949619
  O        10.4071331795        7.4043271228       13.6122952415
  O         1.4490754888       11.6248444273       12.9810760517
  O         6.1853183432       11.4447870481       16.0156739728
  O        12.5295179198        7.4444961433       11.7094258625
  O         6.1185895152        3.9904324428       15.2526046408
  O         9.1445067468       11.5668737164       14.8171112932
  O         4.0294740979        9.8364248077       16.9353471577
  O         3.5739617531        7.8368407900       14.9845791800
  O         1.2304848150        7.7356603449       13.7849560820
  O         5.1028935371       10.5605608984        8.8644070548
  O         4.8682330287       13.2722742379       11.2226832504
  O         6.5313705578       14.8543858642        9.5206793772
  O         7.0518260389       12.8003688378        7.7684640147
  O         3.0420716480       15.3716151816       11.9543172757
  O         9.9518500928       12.4130099806        7.2353088615
  O        10.2091525835        9.6971590074        6.1358584207
  O        12.0270413629        7.6387801288        7.2228931458
  O         1.7652346211       13.9704393589        9.6474974388
  O        -0.6017930029       12.6252948401       10.8732024392
  O         1.0390478526        6.7318504426       10.8993521225
  O         3.0554619231        7.8100999948        9.4206153789
  O        10.2110216089        5.7005042534       10.5306819132
  O         7.9927777577        5.8883706345        8.3169690488
  O         8.6790574090        4.2345726009       12.9763255931
  H         7.3887887081        6.1083371199       11.5902841296
  H         6.9611348674        7.2550113591       12.8800863912
  H         4.3575981458        8.0922108094       10.1729679000
  H         4.1908049367        7.6304478980       13.1544267081
  H         3.2559962929        6.9012654957       11.8678371945
  H         5.2467998414        5.5800976333       13.1956831480
  H         5.0732065320        5.2832042887       11.4480035660
  H         7.7287269074       13.0980051363       11.2417798082
  H         8.3403883969       11.9470380327       12.4831700239
  H        10.0207554212       13.5937857122       10.5315837745
  H        10.2951793218       13.2977826709       12.2720244429
  H        11.6689146857       11.7784405899       10.5359619021
  H        10.8701067773       10.9812693949       11.9211956336
  H         9.9949564860       11.1233457963        9.0169644030
  H         7.8991877291       11.5661903165        9.6474627294
  H         6.5369629615        7.5336419002       10.0365500251
  H         7.9855427458        9.0696997361       14.1471392800
  H         9.1475917514        8.6236765828       13.2205847765
  H         6.7333810775        8.0332649787       15.6815788967
  H         6.5492203408        9.5839095308       15.3203748607
  H         6.7294342678        6.1278310233       17.3814779186
  H         6.4857805720        5.7224980028       15.8234347507
  H        13.4924230634        7.5622640142       11.6367464586
  H        12.1345137363        7.9623302942       10.9578089890
  H         2.4068782599       10.7357508408       10.6843647513
  H         1.7743360636       11.8861514454        9.8060995991
  H        11.2757981426        7.3457336316       13.1263364123
  H         5.2651732435       11.1595389967       16.1993757141
  H         6.5369614563       11.6875790014       16.8896846357
  H         2.3196871765       11.1812986075       12.7317873623
  H         1.6824757233       12.2163148836       13.7221459715
  H        12.8305555881        9.5576716889        9.7305892739
  H        14.1662592747       10.4106524997        9.8060120501
  H         3.4988562793        9.9756793399       17.7505894235
  H         4.7125449485        9.2455468668       17.3247949598
  H         9.0540472391       10.6357804207       14.5297384873
  H         8.2773846806       11.7834376310       15.2009905205
  H         5.3696807993        3.8455353830       14.6250448495
  H         6.7833293029        3.8277084465       14.5395422791
  H         2.8483402703        7.3497072214       14.5471951630
  H         3.2654623645        8.6221404243       15.4749157904
  H         1.2134251893        8.0615623304       14.7139813150
  H         5.1719190703       12.3626071621       11.5120385733
  H         4.1328761404       13.0519488713       10.6140653132
  H         7.1863565826       15.3418665246       10.0471475748
  H         5.9353360659       14.3995571035       10.1679581401
  H         6.9352477113       13.5992437345        8.3500149214
  H         6.4340802432       12.9393025309        7.0305643655
  H         3.5552520956       16.1479519321       11.6694858197
  H         3.7255489893       14.6738719662       12.0697730217
  H        10.1391503155       11.6295136677        6.6678526592
  H         8.9709191126       12.4579100093        7.2891215906
  H        10.8100255667        8.9356437709        6.3147125067
  H         9.3508545411        9.4170322069        6.4999014329
  H        12.8393159200        8.0289078643        7.6039525533
  H        11.5911370407        7.2271751553        8.0013259176
  H         0.8782244865       13.6473892711        9.9278220909
  H         2.1230279265       14.4208958212       10.4474676931
  H         0.1326773097       12.1331380584       11.3005815403
  H        -1.1194750298       12.9990632539       11.6049335249
  H         9.8891939496        6.6234094003       10.4081307229
  H        11.1761425590        5.8009299038       10.6464546010
  H         8.3137593351        6.6003804582        7.7375209759
  H         8.8049859426        5.5901608953        8.7762832426
  H         2.4226264927        7.4623457156       10.0978618128
  H         2.8486198105        8.7644305457        9.3621462841
  H         0.4582829856        7.3585588611       10.2985147296
  H         4.1548246911       10.7199330354        8.6819042346
  H         5.5626054542       11.3677702431        8.5576016453
  H         9.0829392503        4.3365650758       12.0916132909
  H         9.1066117480        4.9490829308       13.4856421363
  H         9.9016182413        7.4166169002       12.7670551561
  H         1.2255773049        7.1944659937       11.7321666144
  H         1.8930496301        8.4410760375       13.5627496700
     120
 i =        2, time =        4.000, E =      -698.1568511917
  C         4.8603186576        8.2081681907       11.1489064801
  N         6.3085009743        7.8768392446       10.9816767379
  C         6.6027398658        6.7785946193       11.9558708712
  C         5.2610823615        6.0567635400       12.2070793524
  C         4.2670904552        7.1899781284       12.1604897600
 Cu         7.4035432770        9.5525352187       11.1198928734
  O         8.4369588256        9.2974037927       13.2770110170
  C         4.6316052718        9.6505272561       11.6424923838
  O         5.6214744914       10.4991617702       11.6906310588
  N         8.4018602036       11.2155783166       10.4697737412
  C         8.4969206959       12.3490594106       11.4741467381
  C         9.9273507526       12.8512673052       11.3393916808
  C        10.7031009064       11.5653766025       11.0038187978
  C         9.7799788730       10.7938570570       10.0503772440
  C         9.9955277894        9.3064385903       10.0814407334
  O        11.1576841542        8.9094929210        9.7929168403
  O         9.0054033984        8.5532572118       10.4265875578
  O         3.4694212183       10.0506490317       11.9402729532
  O         7.1923905151        8.9022577094       15.5889661788
  O         6.6271082023        6.4481539636       16.4727432336
  O        13.6831999805        9.7443670325        9.2851472374
  O         1.8895969528       10.9147203621        9.8673677499
  O        10.4086326954        7.4028197791       13.6090574446
  O         1.4533542531       11.6245254110       12.9820111882
  O         6.1848226164       11.4458203406       16.0156070310
  O        12.5289853935        7.4445874148       11.7087172285
  O         6.1170928346        3.9896352526       15.2453506180
  O         9.1445090320       11.5676996465       14.8168536731
  O         4.0265415679        9.8369067238       16.9395458355
  O         3.5763063786        7.8350704836       14.9849450006
  O         1.2320202780        7.7380183582       13.7862343045
  O         5.1011845876       10.5600491246        8.8637039218
  O         4.8683245926       13.2709126850       11.2227109982
  O         6.5318432452       14.8554625206        9.5206010908
  O         7.0515618597       12.7989921037        7.7685873896
  O         3.0429132284       15.3715503106       11.9543609463
  O         9.9499903745       12.4123319376        7.2348959829
  O        10.2070110456        9.6962987991        6.1361019750
  O        12.0261850830        7.6362548700        7.2256786736
  O         1.7654959231       13.9689553092        9.6482819971
  O        -0.6019866345       12.6251453170       10.8718537108
  O         1.0420604374        6.7274463483       10.8998441185
  O         3.0506435663        7.8099216971        9.4166192200
  O        10.2108595128        5.7004576835       10.5307045593
  O         7.9938555002        5.8886263867        8.3182085469
  O         8.6783245384        4.2356650402       12.9772353941
  H         7.3861329499        6.1177051249       11.5855753150
  H         6.9568441536        7.2479470944       12.8775599661
  H         4.3687498602        8.0937626577       10.1808027126
  H         4.2016792315        7.6461125282       13.1553245399
  H         3.2567717836        6.8835989040       11.8619069135
  H         5.2542353786        5.5737568838       13.1965139845
  H         5.0751583505        5.2891749051       11.4455385805
  H         7.7280978172       13.0927666639       11.2448275266
  H         8.3356854477       11.9483182337       12.4842688835
  H        10.0227358778       13.5887673179       10.5290772834
  H        10.2921679330       13.3005046523       12.2738249569
  H        11.6721044080       11.7742408386       10.5354457508
  H        10.8725011499       10.9842875181       11.9235459672
  H         9.9837977890       11.1315076722        9.0200835792
  H         7.8949819359       11.5610118411        9.6399376401
  H         6.5206351782        7.5349369679       10.0315279653
  H         7.9745911826        9.0579179790       14.1549013650
  H         9.1215971183        8.6876799775       13.2507079745
  H         6.7325982466        8.0168843587       15.7015800354
  H         6.5474122330        9.5851043163       15.3435746335
  H         6.7258875760        6.1062749215       17.3416116337
  H         6.4764146117        5.6804718923       15.8659132071
  H        13.4818762761        7.5633207219       11.6379736321
  H        12.1397373161        7.9576817515       10.9732328923
  H         2.4101861530       10.7416504176       10.6874749472
  H         1.7929544485       11.8832767060        9.8027843337
  H        11.3010677660        7.3544015145       13.1697516142
  H         5.2706973387       11.1648831181       16.2057585960
  H         6.5353418640       11.6803422058       16.8830954709
  H         2.2560435111       11.2145740475       12.7531005593
  H         1.6738414975       12.1968981125       13.6895519231
  H        12.8319432300        9.5845193407        9.7174091594
  H        14.1705045480       10.4228943107        9.8172496960
  H         3.4979707034        9.9918431862       17.7032469078
  H         4.7439101426        9.2226349421       17.3000386763
  H         9.0540783012       10.6521682830       14.5232910806
  H         8.2768228545       11.7759210487       15.1970426519
  H         5.3611386995        3.8611639689       14.6959209230
  H         6.8334349618        3.8325647828       14.5751393522
  H         2.8563480824        7.3681219301       14.5796842708
  H         3.2542484197        8.6237390534       15.4881379083
  H         1.1401753374        8.0222438067       14.7464797534
  H         5.1682656532       12.3772334193       11.5080116367
  H         4.1358183430       13.0559415561       10.6165714068
  H         7.1774275988       15.3350693680       10.0399501050
  H         5.9349344713       14.3914599417       10.1806350743
  H         6.9337326608       13.6234363658        8.3618239434
  H         6.4406135720       12.9423339548        7.0269531073
  H         3.5434205631       16.1388616837       11.6719821042
  H         3.7300110860       14.6710654502       12.0684670995
  H        10.1380360661       11.6434939945        6.6857232062
  H         8.9989012159       12.4637227208        7.2802767626
  H        10.8238376399        8.9368501438        6.3303219151
  H         9.3784186235        9.4223072315        6.4863679737
  H        12.8296002655        8.0390080021        7.6026841764
  H        11.6194018997        7.2621056843        7.9566936591
  H         0.8712742491       13.6669398141        9.9314193358
  H         2.1132257636       14.4312776335       10.4454593091
  H         0.1249109873       12.1264237478       11.3227691928
  H        -1.1101039787       12.9992421376       11.6068026515
  H         9.8884388247        6.6269078695       10.4137094612
  H        11.1728539164        5.8021751903       10.6521297971
  H         8.3121765189        6.5999553688        7.7334876518
  H         8.7915417668        5.5908556206        8.7728048903
  H         2.4240270981        7.4530932228       10.0695223396
  H         2.8316181768        8.7602835949        9.3517615746
  H         0.4049911551        7.4123078146       10.2687827571
  H         4.1776846640       10.7225292298        8.6881590362
  H         5.5677970243       11.3728237600        8.5515483595
  H         9.0850553240        4.3389669608       12.0908599756
  H         9.1088985320        4.9424635089       13.4825943163
  H         9.8655876037        7.3782905768       12.7515322000
  H         1.1948392179        7.2158077473       11.7669881329
  H         1.9047330951        8.4569390672       13.4777818007
     120
 i =        3, time =        6.000, E =      -698.2069298496
  C         4.8678369620        8.2163074027       11.1619519589
  N         6.3077790616        7.8746399735       10.9856242764
  C         6.6028012546        6.7768619051       11.9576608752
  C         5.2658569762        6.0546954832       12.2062989300
  C         4.2661597185        7.1942671148       12.1566061538
 Cu         7.4029927163        9.5532886991       11.1199842667
  O         8.4301011274        9.3002906437       13.2775578539
  C         4.6380111019        9.6573775906       11.6392570945
  O         5.6235900132       10.4923199285       11.6909525575
  N         8.3983737747       11.2150481445       10.4702739506
  C         8.4984660368       12.3462549871       11.4729369791
  C         9.9292218735       12.8504396387       11.3394371226
  C        10.7058453326       11.5672718611       11.0052131853
  C         9.7797122047       10.7993509720       10.0501147405
  C         9.9981596615        9.3117297880       10.0836602310
  O        11.1555539682        8.9037329745        9.7943259998
  O         9.0082242602        8.5502650107       10.4255679058
  O         3.4668811096       10.0474294954       11.9418519517
  O         7.1923381805        8.9010695401       15.5860332460
  O         6.6253664042        6.4534930790       16.4674113594
  O        13.6873285557        9.7442686002        9.2848657023
  O         1.8897854203       10.9137869244        9.8651615821
  O        10.4085617482        7.4003752413       13.6011106525
  O         1.4506161091       11.6248776704       12.9815823612
  O         6.1841779370       11.4474165561       16.0143674135
  O        12.5276260469        7.4435634063       11.7091844166
  O         6.1205623974        3.9894001132       15.2381403301
  O         9.1449067202       11.5706667122       14.8168489929
  O         4.0281245563        9.8344977659       16.9418954735
  O         3.5824823896        7.8360552163       14.9886846968
  O         1.2366577856        7.7449157475       13.7886172019
  O         5.1026646813       10.5599310154        8.8627140749
  O         4.8683926687       13.2705911681       11.2225846189
  O         6.5300218711       14.8552754659        9.5203700057
  O         7.0509386945       12.7991294710        7.7707937382
  O         3.0435850475       15.3690612858       11.9552060831
  O         9.9504628243       12.4133022654        7.2356714345
  O        10.2092754974        9.6951556610        6.1348769336
  O        12.0294437450        7.6365510528        7.2220212240
  O         1.7657417563       13.9665406478        9.6497803601
  O        -0.6011819183       12.6240971542       10.8702483934
  O         1.0396897262        6.7304252575       10.8964200814
  O         3.0444408664        7.8104437292        9.4083861245
  O        10.2101180899        5.7006862666       10.5307132029
  O         7.9939638075        5.8899483730        8.3190477806
  O         8.6768985254        4.2368360328       12.9778719715
  H         7.3885868827        6.1263959823       11.5758107891
  H         6.9537138678        7.2412990818       12.8817735623
  H         4.3835424077        8.0982725069       10.1910127905
  H         4.2155246450        7.6630333758       13.1473093479
  H         3.2636091337        6.8610682055       11.8551561529
  H         5.2652336267        5.5658682135       13.1927121977
  H         5.0775316196        5.2945180425       11.4382151561
  H         7.7257042208       13.0873568002       11.2484191892
  H         8.3297367211       11.9503577587       12.4838522372
  H        10.0257108221       13.5823827089       10.5243261677
  H        10.2870006663       13.3041823673       12.2744691428
  H        11.6760399381       11.7682283381       10.5351973581
  H        10.8759188012       10.9885929466       11.9263634926
  H         9.9684960519       11.1449366759        9.0212534500
  H         7.8933159082       11.5502122161        9.6375434935
  H         6.4952609847        7.5376761529       10.0297295208
  H         7.9631724013        9.0486032901       14.1492372636
  H         9.2063205328        8.6779537579       13.2848281298
  H         6.7472831823        8.0216930089       15.7294144404
  H         6.5347917608        9.5956320968       15.3775403293
  H         6.7307347617        6.0571623972       17.3596717095
  H         6.4614539440        5.6340701771       15.9282313314
  H        13.4887664340        7.5672945865       11.6382146171
  H        12.1349294018        7.9664452057       10.9751618299
  H         2.4125107078       10.7490842928       10.6852868148
  H         1.8196795256       11.8899564794        9.7945903723
  H        11.3243656672        7.3686868679       13.2280406212
  H         5.2664956205       11.1693527472       16.2158467403
  H         6.5427041017       11.6744051594       16.8906313146
  H         2.2887804835       11.1940680711       12.7432494458
  H         1.6773221684       12.2274799105       13.7121463083
  H        12.8084963736        9.6209456121        9.7081091131
  H        14.1563781673       10.4122009441        9.8097293655
  H         3.4524922138       10.0254803294       17.7103755005
  H         4.7386196406        9.2284747453       17.2462747824
  H         9.0526151434       10.6501546617       14.5031916299
  H         8.2705620735       11.7669405923       15.1935069543
  H         5.2884386321        3.8702715258       14.7403652614
  H         6.8805646630        3.8405253832       14.6322091083
  H         2.8191186720        7.3644375616       14.6000989847
  H         3.2508685949        8.5998761908       15.4925585919
  H         1.0498828834        7.9648701202       14.7296639038
  H         5.1721855128       12.3735886434       11.5108466415
  H         4.1322651741       13.0602283144       10.6135720772
  H         7.1894532206       15.3432981828       10.0471979231
  H         5.9483053175       14.3885331857       10.1832959682
  H         6.9357698897       13.6241165581        8.3534102737
  H         6.4490202509       12.9483904117        7.0187394693
  H         3.5432501459       16.1538439107       11.6653786316
  H         3.7295966381       14.6744779026       12.0649859238
  H        10.1471013248       11.6289764214        6.6872906675
  H         8.9772184149       12.4779708050        7.2702148665
  H        10.8311247935        8.9581921170        6.3502389813
  H         9.3475006363        9.4066181593        6.4957521373
  H        12.8202895018        8.0595972636        7.5983105885
  H        11.5854358793        7.2470754004        8.0169080326
  H         0.8608996555       13.6959556380        9.9347590820
  H         2.1001390947       14.4490739749       10.4418262331
  H         0.1024137473       12.1229158039       11.3453258698
  H        -1.1031655727       13.0053041485       11.6136858319
  H         9.8891632049        6.6270386741       10.4229200109
  H        11.1725386728        5.8047978144       10.6621973945
  H         8.3083422835        6.5945805982        7.7310771236
  H         8.7976155158        5.5826317794        8.7823204853
  H         2.4010304670        7.4257380437       10.0502481618
  H         2.8043159865        8.7535042840        9.3358242215
  H         0.4444226209        7.3666907214       10.3462811331
  H         4.1571461361       10.7347844075        8.6877037708
  H         5.5677398025       11.3621202248        8.5486827487
  H         9.0851519677        4.3415559526       12.0948325051
  H         9.1197739423        4.9434858791       13.4866571531
  H         9.8590925467        7.3214695827       12.7846647961
  H         1.1328429422        7.2184547205       11.7647635382
  H         1.8630537994        8.4278548595       13.4035219757
     120
 i =        4, time =        8.000, E =      -698.1721460127
  C         4.8770926826        8.2267678979       11.1783392573
  N         6.3070408444        7.8720940902       10.9910132772
  C         6.6027180700        6.7745268595       11.9594203644
  C         5.2720499787        6.0525534613       12.2054886954
  C         4.2654314336        7.1995228940       12.1525156088
 Cu         7.4022849391        9.5542408269       11.1201077439
  O         8.4233059127        9.3016450165       13.2792011689
  C         4.6442416621        9.6654559696       11.6358051644
  O         5.6274214750       10.4840812683       11.6914246661
  N         8.3938136539       11.2141989685       10.4708113467
  C         8.5002118320       12.3424809295       11.4714435448
  C         9.9316806984       12.8494533827       11.3396070801
  C        10.7095892712       11.5697097916       11.0070751207
  C         9.7790878382       10.8065192642       10.0503505264
  C        10.0009473725        9.3177941823       10.0865929298
  O        11.1529170765        8.8963223286        9.7962660214
  O         9.0124455792        8.5468624592       10.4240355119
  O         3.4644310822       10.0429594802       11.9437408513
  O         7.1919051755        8.8990991279       15.5822495086
  O         6.6229777907        6.4566291449       16.4626164834
  O        13.6919545609        9.7439324425        9.2848426763
  O         1.8903771320       10.9128760846        9.8624102954
  O        10.4074698030        7.3972992374       13.5920644384
  O         1.4463200318       11.6264266274       12.9819978837
  O         6.1832962006       11.4496740146       16.0130650672
  O        12.5263249105        7.4417865645       11.7105001456
  O         6.1247677944        3.9897803326       15.2313973291
  O         9.1453919144       11.5745794241       14.8168339561
  O         4.0292158354        9.8324316917       16.9441905592
  O         3.5900788596        7.8366335815       14.9935141045
  O         1.2421517964        7.7524894865       13.7895570474
  O         5.1040690819       10.5598809751        8.8612055043
  O         4.8683905883       13.2708075175       11.2222610625
  O         6.5278243240       14.8552162413        9.5208445198
  O         7.0497948351       12.8005335018        7.7744030547
  O         3.0445575691       15.3662124818       11.9561898050
  O         9.9510214555       12.4149911962        7.2369814431
  O        10.2110180706        9.6933450713        6.1337953149
  O        12.0318075188        7.6354360244        7.2195191828
  O         1.7657627055       13.9633445380        9.6522665813
  O        -0.6001376755       12.6226571781       10.8692076097
  O         1.0342337648        6.7383658667       10.8920521968
  O         3.0362196365        7.8108012107        9.3969534347
  O        10.2091014093        5.7010762344       10.5308001589
  O         7.9939709670        5.8914213151        8.3205089361
  O         8.6751636428        4.2387368871       12.9789483586
  H         7.3964970068        6.1326683186       11.5625736027
  H         6.9531072108        7.2365138397       12.8929315369
  H         4.3977112966        8.1079213193       10.2019716928
  H         4.2261874638        7.6759238483       13.1325869673
  H         3.2769739921        6.8401987725       11.8491305750
  H         5.2782400529        5.5571651149       13.1840774482
  H         5.0802860369        5.2983676334       11.4265242337
  H         7.7224640416       13.0831275637       11.2514387343
  H         8.3245142740       11.9518464824       12.4819120703
  H        10.0291470057       13.5756340058       10.5179730176
  H        10.2803816229       13.3086615314       12.2734769079
  H        11.6801777253       11.7619553927       10.5353465733
  H        10.8796803779       10.9931298495       11.9290815485
  H         9.9524038639       11.1627596236        9.0185705715
  H         7.8924783553       11.5369129132        9.6392196912
  H         6.4648816868        7.5400115343       10.0316364145
  H         7.9515371863        9.0416963328       14.1308683906
  H         9.2828510435        8.6972022471       13.3289018865
  H         6.7698681314        8.0386660398       15.7628717269
  H         6.5220408388        9.6043221437       15.4246827188
  H         6.7375803343        6.0276802020       17.3663860353
  H         6.4394181260        5.5954147395       15.9900026719
  H        13.4958218738        7.5725623571       11.6370604211
  H        12.1242653330        7.9841570874       10.9699849037
  H         2.4143071717       10.7550824558       10.6781137041
  H         1.8517586187       11.8978563912        9.7813989757
  H        11.3428042234        7.3885204489       13.2834094583
  H         5.2582945778       11.1746882695       16.2272634026
  H         6.5536959856       11.6657866998       16.8968222725
  H         2.3441210768       11.1616501332       12.7277361725
  H         1.6792039453       12.2572310740       13.7291070036
  H        12.7830145876        9.6661154291        9.6882688333
  H        14.1451293395       10.4045659636        9.8010342954
  H         3.4197441423       10.0525930300       17.7136984650
  H         4.7195181664        9.2374511692       17.1946576362
  H         9.0503356838       10.6475327565       14.4742531486
  H         8.2618503119       11.7563553224       15.1890997390
  H         5.2325568502        3.8781461873       14.7810209173
  H         6.9100455990        3.8452383873       14.6822118471
  H         2.7827894673        7.3648908142       14.6274636570
  H         3.2489208509        8.5759121327       15.5030138424
  H         0.9585174580        7.9189395191       14.6832307282
  H         5.1790952346       12.3595719234       11.5167546679
  H         4.1277075570       13.0648249641       10.6098205549
  H         7.1989468467       15.3491039253       10.0497282662
  H         5.9689536928       14.3867268469       10.1813306680
  H         6.9406844013       13.6066943498        8.3304855999
  H         6.4628907366       12.9557858592        7.0105245312
  H         3.5396439546       16.1663436533       11.6592852686
  H         3.7317930621       14.6781500219       12.0598479959
  H        10.1576482253       11.6053525998        6.6865093414
  H         8.9497930481       12.4952498811        7.2556935197
  H        10.8399545184        8.9843335122        6.3780288051
  H         9.3285380371        9.3913023282        6.4995460255
  H        12.8149840777        8.0908074509        7.5974015687
  H        11.5648655724        7.2496897886        8.0554049695
  H         0.8487142036       13.7299999981        9.9352836484
  H         2.0872227649       14.4729835680       10.4350860891
  H         0.0767123883       12.1170565857       11.3661835700
  H        -1.0973906603       13.0157566949       11.6146583204
  H         9.8894953982        6.6269845021       10.4349369194
  H        11.1723024841        5.8080964416       10.6761466959
  H         8.3069113091        6.5894504984        7.7265034003
  H         8.8049445200        5.5746412624        8.7924969426
  H         2.3713230825        7.3928445985       10.0250345653
  H         2.7663435077        8.7465767554        9.3161594853
  H         0.5259765867        7.2664891408       10.4696030919
  H         4.1374987573       10.7483537015        8.6894316423
  H         5.5692524005       11.3489558842        8.5440563822
  H         9.0844133199        4.3439143948       12.0988654832
  H         9.1323104651        4.9417358438       13.4914446233
  H         9.8726033911        7.2444980670       12.8271042816
  H         1.0530804846        7.1956786884       11.7379794324
  H         1.7907267819        8.3873090788       13.3616243446
     120
 i =        5, time =       10.000, E =      -698.2052389609
  C         4.8868395796        8.2387447770       11.1962498616
  N         6.3064265847        7.8697828458       10.9981074890
  C         6.6035237153        6.7715943345       11.9612489715
  C         5.2791131959        6.0506575164       12.2038804723
  C         4.2659649281        7.2048752305       12.1484533530
 Cu         7.4014779302        9.5553074542       11.1202625076
  O         8.4209139008        9.2994679379       13.2813427420
  C         4.6487742145        9.6735726948       11.6330386950
  O         5.6336400567       10.4756677497       11.6920854975
  N         8.3889574791       11.2126625901       10.4720378970
  C         8.5016658959       12.3382353819       11.4696006980
  C         9.9344916158       12.8484600600       11.3396275539
  C        10.7140841437       11.5725257017       11.0093138775
  C         9.7780959141       10.8149640441       10.0509273343
  C        10.0030550709        9.3237809124       10.0900994252
  O        11.1501977738        8.8878672050        9.7987374016
  O         9.0182112276        8.5436356125       10.4219341771
  O         3.4625622881       10.0373229155       11.9457213795
  O         7.1915567263        8.8987058957       15.5774853207
  O         6.6201415069        6.4550342798       16.4610991896
  O        13.6943652756        9.7418802240        9.2846276239
  O         1.8912779628       10.9129589378        9.8586359124
  O        10.4075056477        7.3948080006       13.5869625458
  O         1.4460622804       11.6283610035       12.9839768651
  O         6.1817154882       11.4525242339       16.0127778605
  O        12.5254052969        7.4403049202       11.7113976478
  O         6.1256998431        3.9911068972       15.2263908140
  O         9.1454712090       11.5779067778       14.8164156238
  O         4.0245056797        9.8348599606       16.9464750027
  O         3.5971583372        7.8343770534       14.9978153440
  O         1.2447490084        7.7537938590       13.7878606598
  O         5.1026094937       10.5593921173        8.8591244271
  O         4.8685542891       13.2700756175       11.2219751176
  O         6.5271180463       14.8566725684        9.5218821101
  O         7.0483291079       12.8010721270        7.7775195643
  O         3.0460434534       15.3645733446       11.9568120763
  O         9.9494589399       12.4158766361        7.2376719489
  O        10.2093494430        9.6911014450        6.1335506452
  O        12.0321975236        7.6321084084        7.2213808508
  O         1.7653621043       13.9596161141        9.6560389055
  O        -0.5996146917       12.6213332343       10.8691223993
  O         1.0421296687        6.7327950637       10.8988151513
  O         3.0249450013        7.8102194724        9.3834349578
  O        10.2082319535        5.7014820863       10.5311153322
  O         7.9948379704        5.8923468289        8.3234391408
  O         8.6734350433        4.2418502804       12.9810480963
  H         7.4042726317        6.1396087360       11.5507973170
  H         6.9535596652        7.2307900571       12.9030250643
  H         4.4083815809        8.1246330675       10.2148189646
  H         4.2275418578        7.6834736620       13.1219403128
  H         3.2911239558        6.8256574648       11.8429863407
  H         5.2914173914        5.5464739636       13.1746998252
  H         5.0842149772        5.3033713573       11.4145123875
  H         7.7211912108       13.0795323046       11.2534884306
  H         8.3216052247       11.9510894384       12.4799452538
  H        10.0323004219       13.5686844112       10.5117576370
  H        10.2737333351       13.3145326618       12.2721006842
  H        11.6847811094       11.7572124873       10.5356839547
  H        10.8833237078       10.9965830700       11.9315574361
  H         9.9381311199       11.1821979401        9.0153417641
  H         7.8872117541       11.5266105918        9.6379373270
  H         6.4347073956        7.5390853866       10.0343395485
  H         7.9337902604        9.0338727135       14.1125179577
  H         9.2956970685        8.7756762278       13.3780460229
  H         6.7836722072        8.0393103728       15.8044254041
  H         6.5185520403        9.6030307694       15.4852102242
  H         6.7452213115        6.0458969966       17.3371160189
  H         6.4097900604        5.5747070151       16.0328225329
  H        13.4860677940        7.5774798246       11.6340716700
  H        12.1197775845        7.9953375378       10.9783603305
  H         2.4186228049       10.7564533840       10.6716795224
  H         1.8857838152       11.8956906578        9.7642893390
  H        11.3542580552        7.4119402547       13.3228932408
  H         5.2581032551       11.1844778667       16.2365802777
  H         6.5627459711       11.6512669130       16.8879019735
  H         2.3406591252       11.1629474891       12.7329469222
  H         1.6720034638       12.2518714786       13.7014271908
  H        12.7757187472        9.7163462226        9.6476185769
  H        14.1569318080       10.4255855155        9.8089190999
  H         3.4362167381       10.0552380483       17.6818212721
  H         4.7349251566        9.2030155893       17.1774732006
  H         9.0480139718       10.6676769490       14.4446564906
  H         8.2565520192       11.7434538792       15.1813961954
  H         5.2502182668        3.8864791810       14.8264558001
  H         6.9272666451        3.8397713878       14.6961331271
  H         2.7843775847        7.3870391039       14.6713448837
  H         3.2433146020        8.5744372947       15.5334627047
  H         0.8605059708        7.9111660199       14.6569129259
  H         5.1785410368       12.3583283370       11.5165797227
  H         4.1290248049       13.0697501650       10.6113454224
  H         7.1908833920       15.3419453825       10.0357269167
  H         5.9828255081       14.3761950075       10.1889651651
  H         6.9444230495       13.6066473525        8.3199445629
  H         6.4832945805       12.9625923316        7.0036264027
  H         3.5227707381       16.1573403272       11.6607055641
  H         3.7429960607       14.6766009381       12.0532943441
  H        10.1578417267       11.6024934634        6.7036016594
  H         8.9632715049       12.5085406806        7.2350799494
  H        10.8598841138        9.0000992188        6.4173704584
  H         9.3581292338        9.3879661262        6.4834705573
  H        12.8012220204        8.1238189216        7.5970645309
  H        11.5870745262        7.2929926959        8.0248005717
  H         0.8370331967       13.7641264966        9.9309565920
  H         2.0773722064       14.4999701096       10.4230120729
  H         0.0607396176       12.1022941010       11.3861874992
  H        -1.0928391828       13.0301018886       11.6026504882
  H         9.8873424091        6.6306253629       10.4486932883
  H        11.1677048807        5.8112577690       10.6928355151
  H         8.3108222476        6.5862218018        7.7187755297
  H         8.7955446279        5.5760891175        8.7910599906
  H         2.3576096762        7.3707628163        9.9767756213
  H         2.7187685795        8.7373289865        9.2945900115
  H         0.3658362754        7.3903446999       10.3750500523
  H         4.1546181782       10.7558222029        8.7000849667
  H         5.5798049572       11.3484273054        8.5319505905
  H         9.0841117461        4.3457416494       12.0983822984
  H         9.1404504712        4.9288916323       13.4922368188
  H         9.8697487628        7.1383289474       12.8116732243
  H         0.9790846754        7.1635026111       11.7568836258
  H         1.7537620983        8.4206254631       13.3225481237
     120
 i =        6, time =       12.000, E =      -698.1892650356
  C         4.8957994196        8.2513498274       11.2138910827
  N         6.3061776861        7.8681932784       11.0067598070
  C         6.6060746331        6.7682029471       11.9632740678
  C         5.2864960066        6.0492567614       12.2009019023
  C         4.2686308369        7.2095570240       12.1448512507
 Cu         7.4006164802        9.5563985457       11.1204285741
  O         8.4219048345        9.2954854719       13.2837028086
  C         4.6504333886        9.6804013774       11.6318577716
  O         5.6428401730       10.4683930989       11.6929913576
  N         8.3842333981       11.2103738438       10.4740119213
  C         8.5024965310       12.3339738259       11.4674459618
  C         9.9373860446       12.8476176431       11.3392958620
  C        10.7190016525       11.5755439263       11.0118343263
  C         9.7768185547       10.8242186140       10.0515092974
  C        10.0042926789        9.3288230398       10.0938073277
  O        11.1475669406        8.8791940240        9.8017184090
  O         9.0253949207        8.5410698060       10.4193167257
  O         3.4617286476       10.0307168157       11.9476012123
  O         7.1915640062        8.8990163181       15.5722277764
  O         6.6163921220        6.4495103816       16.4602283334
  O        13.6968365303        9.7404755447        9.2854287551
  O         1.8925361598       10.9139374685        9.8537806382
  O        10.4060946701        7.3925523582       13.5831672306
  O         1.4490375952       11.6289173425       12.9854030479
  O         6.1792135685       11.4557815720       16.0128491663
  O        12.5240271840        7.4392035055       11.7117383478
  O         6.1273813760        3.9939645684       15.2250869551
  O         9.1451905114       11.5809710943       14.8156887445
  O         4.0198202698        9.8382110600       16.9463217005
  O         3.6041538718        7.8321324629       15.0038704092
  O         1.2457648590        7.7498821819       13.7837628532
  O         5.1007385623       10.5590685309        8.8563902070
  O         4.8692028046       13.2684393388       11.2219650443
  O         6.5264791922       14.8585138487        9.5226626603
  O         7.0468725110       12.8000024457        7.7798932861
  O         3.0476745165       15.3622797651       11.9576264336
  O         9.9469910698       12.4162752432        7.2379759680
  O        10.2083399444        9.6886145030        6.1333425225
  O        12.0334693330        7.6291697463        7.2241124887
  O         1.7644496870       13.9556064199        9.6612025464
  O        -0.5990002733       12.6195371090       10.8700398146
  O         1.0434700705        6.7326641643       10.8997079960
  O         3.0111526358        7.8094231303        9.3672148083
  O        10.2073248082        5.7021287497       10.5317728700
  O         7.9958053869        5.8934886591        8.3269250007
  O         8.6715266300        4.2455824471       12.9834112074
  H         7.4079822114        6.1488891109       11.5442955849
  H         6.9539539454        7.2216683683       12.9055499181
  H         4.4141353862        8.1488913656       10.2312145784
  H         4.2161945010        7.6847979483       13.1234149355
  H         3.2987215269        6.8203738358       11.8342442787
  H         5.3027025505        5.5332046710       13.1676366805
  H         5.0898631874        5.3114133975       11.4053431176
  H         7.7238371687       13.0762780020       11.2545894714
  H         8.3219340502       11.9473822535       12.4787007852
  H        10.0344941634       13.5619758049       10.5070627362
  H        10.2682954013       13.3222042320       12.2712967132
  H        11.6900258060       11.7553987876       10.5361663282
  H        10.8867267049       10.9979104062       11.9335236682
  H         9.9275515428       11.1994346656        9.0171617208
  H         7.8771656500       11.5212837960        9.6339760294
  H         6.4090573402        7.5339891334       10.0384237048
  H         7.9053014976        9.0243918666       14.1034026992
  H         9.2680531264        8.8793230633       13.4230761476
  H         6.7910766348        8.0273476641       15.8511900686
  H         6.5178916992        9.6011987301       15.5544218619
  H         6.7631742615        6.0962618853       17.3259951787
  H         6.3730924001        5.5759694641       16.0444347995
  H        13.4734398366        7.5832144460       11.6283619111
  H        12.1223306629        7.9970550868       11.0027158545
  H         2.4261104352       10.7510667447       10.6674113927
  H         1.9177835271       11.8874072640        9.7435019685
  H        11.3563970852        7.4336555648       13.3386706517
  H         5.2636075743       11.1978289460       16.2427943829
  H         6.5753977631       11.6347117298       16.8759854837
  H         2.2809694459       11.1959021414       12.7562821078
  H         1.6656364862       12.2408687530       13.6642107940
  H        12.7726600830        9.7663263381        9.5953359701
  H        14.1684368508       10.4412401615        9.8062715804
  H         3.4635942537       10.0447232200       17.6693012761
  H         4.7314538334        9.1697955579       17.1796386673
  H         9.0449374240       10.7018685631       14.4124596600
  H         8.2534571971       11.7304644613       15.1715770652
  H         5.2882624356        3.8856901968       14.8424786628
  H         6.9201577690        3.8251715395       14.6757078381
  H         2.7981739086        7.4118784081       14.7129691688
  H         3.2520787413        8.5704353453       15.5648969427
  H         0.7634071662        7.9449473112       14.6269253077
  H         5.1700020502       12.3704000307       11.5100772098
  H         4.1321343018       13.0735433240       10.6148331499
  H         7.1871839146       15.3384200004       10.0215317136
  H         5.9906338370       14.3588125336       10.2024920197
  H         6.9454108836       13.6351383855        8.3306961282
  H         6.5053934607       12.9691727840        6.9921716428
  H         3.5068556691       16.1498039683       11.6616261186
  H         3.7549599166       14.6771129265       12.0440731220
  H        10.1493094197       11.6137386008        6.7323331456
  H         8.9965212557       12.5187073771        7.2104855409
  H        10.8778783196        9.0187469824        6.4602530257
  H         9.3848327081        9.3801553353        6.4681276486
  H        12.7733524870        8.1529723830        7.5902901629
  H        11.6125340237        7.3441188787        7.9892221424
  H         0.8274969458       13.7935840144        9.9212016602
  H         2.0725400005       14.5271578446       10.4050477991
  H         0.0500496598       12.0847777004       11.3978328717
  H        -1.0949915037       13.0523217293       11.5839063577
  H         9.8835629056        6.6348999941       10.4629400495
  H        11.1609200163        5.8144106283       10.7118576637
  H         8.3172186546        6.5781421060        7.7139701612
  H         8.7846604126        5.5815803327        8.7864504181
  H         2.3495200505        7.3551830366        9.9200312849
  H         2.6659774467        8.7205837137        9.2722312798
  H         0.2849033753        7.4246553083       10.3324122145
  H         4.1785023843       10.7616661731        8.7140709735
  H         5.5911760518       11.3466675725        8.5181807181
  H         9.0816468395        4.3460168302       12.0974140580
  H         9.1497606903        4.9140591412       13.4969120782
  H         9.8919938938        7.0240083373       12.7914619966
  H         0.9075815273        7.1313311720       11.8221914321
  H         1.7255003955        8.5061022053       13.3071025080
     120
 i =        7, time =       14.000, E =      -698.2292846428
  C         4.9029560428        8.2636575772       11.2299686784
  N         6.3065654099        7.8676329461       11.0163422631
  C         6.6103663010        6.7646695243       11.9653650198
  C         5.2937256072        6.0485276235       12.1967721635
  C         4.2733134836        7.2131077545       12.1427050423
 Cu         7.3997368805        9.5574285734       11.1205836333
  O         8.4196312893        9.2932390651       13.2861730046
  C         4.6490013801        9.6850132209       11.6330873159
  O         5.6551233116       10.4632510573       11.6942035267
  N         8.3796376903       11.2076097304       10.4761024883
  C         8.5027247081       12.3299076837       11.4652528548
  C         9.9401132743       12.8470726683       11.3387103771
  C        10.7240298425       11.5785918755       11.0145350975
  C         9.7753850354       10.8335655478       10.0521293385
  C        10.0049841386        9.3322617818       10.0972007161
  O        11.1450221727        8.8711087720        9.8051567464
  O         9.0335851338        8.5394816511       10.4163020699
  O         3.4622316317       10.0234104186       11.9492261592
  O         7.1913850789        8.8977033254       15.5673227686
  O         6.6112779061        6.4423100004       16.4569194432
  O        13.7014063486        9.7408755683        9.2874242048
  O         1.8943867792       10.9150048514        9.8483398403
  O        10.4016352790        7.3892466901       13.5779794523
  O         1.4487091084       11.6279880302       12.9845612279
  O         6.1762494370       11.4594811220       16.0122691114
  O        12.5218912742        7.4375154703       11.7127108396
  O         6.1354288072        3.9988121203       15.2288938073
  O         9.1449320665       11.5851089845       14.8151516321
  O         4.0198688420        9.8394765737       16.9412004336
  O         3.6131579612        7.8325018190       15.0137967925
  O         1.2470984940        7.7458616773       13.7775792888
  O         5.1021001416       10.5591238671        8.8530671467
  O         4.8702417730       13.2674100173       11.2220526897
  O         6.5241002170       14.8591857928        9.5231744849
  O         7.0452694165       12.7995832456        7.7831729138
  O         3.0490997700       15.3576989471       11.9591111513
  O         9.9467859306       12.4178560395        7.2392613311
  O        10.2121446205        9.6863910379        6.1324270222
  O        12.0388594657        7.6292641613        7.2207576012
  O         1.7631297508       13.9514640486        9.6675245136
  O        -0.5977840735       12.6167422302       10.8719040404
  O         1.0352635054        6.7413691285       10.8977230274
  O         2.9961287839        7.8092637891        9.3476015483
  O        10.2059950000        5.7033104516       10.5328706918
  O         7.9955786476        5.8954880619        8.3300260736
  O         8.6691916718        4.2493057233       12.9853545641
  H         7.4101635759        6.1572171405       11.5426786949
  H         6.9559863082        7.2104882106       12.9027273727
  H         4.4146894829        8.1790234415       10.2504822963
  H         4.1928003687        7.6764111346       13.1334538355
  H         3.2995531114        6.8268806337       11.8216073907
  H         5.3102663114        5.5194761839       13.1610683084
  H         5.0967506148        5.3206422594       11.3979048615
  H         7.7294409324       13.0747322589       11.2547751772
  H         8.3257004053       11.9414944725       12.4773272511
  H        10.0353995215       13.5567936465       10.5037760027
  H        10.2643953362       13.3309942489       12.2702062204
  H        11.6953203252       11.7571228825       10.5371913789
  H        10.8899993459       10.9968503280       11.9343678594
  H         9.9221817708       11.2124128500        9.0249615030
  H         7.8676115838       11.5188880194        9.6356313419
  H         6.3907694963        7.5262077382       10.0480246709
  H         7.8721629867        9.0177963632       14.0967423795
  H         9.2965487413        8.9447760690       13.4690635308
  H         6.8066649431        8.0286774749       15.8922869490
  H         6.5149477363        9.6079077447       15.6284115345
  H         6.8002333016        6.1531156452       17.3801442270
  H         6.3319568906        5.5935088672       16.0274071959
  H        13.4766702785        7.5910636561       11.6195279482
  H        12.1201061089        8.0029727434       11.0238135424
  H         2.4332191787       10.7396189464       10.6595544235
  H         1.9454778860       11.8851987038        9.7192412424
  H        11.3496903952        7.4493394197       13.3310139260
  H         5.2611890954       11.2108362628       16.2484253504
  H         6.5979931470       11.6201316733       16.8756754269
  H         2.2547441636       11.2105635969       12.7682296009
  H         1.6735484036       12.2763120934       13.6745492535
  H        12.7533563022        9.8136286264        9.5429047371
  H        14.1666301264       10.4337995297        9.7799911193
  H         3.4571767396       10.0380540028       17.7305138394
  H         4.6799093684        9.1671489060       17.1875351137
  H         9.0394312054       10.7242424600       14.3679166533
  H         8.2470839829       11.7208337597       15.1629132003
  H         5.2632416204        3.8649291936       14.7942972809
  H         6.8815017819        3.8059217275       14.6329519030
  H         2.7772574530        7.4116290363       14.7302569412
  H         3.2859094674        8.5508616766       15.5855835636
  H         0.6856802188        8.0071908775       14.5525711639
  H         5.1630438772       12.3726719010       11.5059988520
  H         4.1297566288       13.0753313698       10.6140992381
  H         7.2060310835       15.3515744720       10.0208512095
  H         6.0029483376       14.3451312369       10.2073766059
  H         6.9465617573       13.6549469249        8.3381587955
  H         6.5271183839       12.9766826644        6.9751320317
  H         3.5042237607       16.1655409037       11.6545584596
  H         3.7611953770       14.6848646819       12.0317933945
  H        10.1439043008       11.6044008765        6.7487619807
  H         8.9871398460       12.5339377396        7.1834916228
  H        10.8817899781        9.0508617433        6.4970504904
  H         9.3545136002        9.3490293081        6.4744568932
  H        12.7476361727        8.1858516704        7.5780276371
  H        11.5737986471        7.3557882243        8.0601955377
  H         0.8194399350       13.8146763216        9.9076677751
  H         2.0734120686       14.5531222920       10.3835501951
  H         0.0362945436       12.0733919177       11.3954940197
  H        -1.1044978543       13.0825068398       11.5636727529
  H         9.8797288467        6.6355065933       10.4764420225
  H        11.1566411736        5.8180320597       10.7329276538
  H         8.3244024605        6.5647852920        7.7125716016
  H         8.7948531274        5.5812399855        8.7928350438
  H         2.3264813151        7.3308533141        9.8777375395
  H         2.6110426108        8.6997565349        9.2483091573
  H         0.3240928736        7.3426170323       10.3757493449
  H         4.1599130554       10.7753584584        8.7232035383
  H         5.5956879289       11.3312269005        8.5081807654
  H         9.0751259767        4.3446640563       12.0999858839
  H         9.1657761499        4.9052625781       13.5119369321
  H         9.9660947694        6.9317000731       12.8130812996
  H         0.8468299084        7.0711195168       11.8533565467
  H         1.6599024987        8.5716018527       13.3503959453
     120
 i =        8, time =       16.000, E =      -698.2063786706
  C         4.9076910355        8.2747587843       11.2438789640
  N         6.3077717474        7.8683621729       11.0262840737
  C         6.6158423668        6.7613557907       11.9672663427
  C         5.3003702243        6.0485431627       12.1920868699
  C         4.2789677930        7.2152121959       12.1430120320
 Cu         7.3988728436        9.5583252262       11.1207282129
  O         8.4145192199        9.2923791399       13.2892195078
  C         4.6457986472        9.6873708945       11.6374094523
  O         5.6696859377       10.4606606484       11.6957832844
  N         8.3753419716       11.2046212753       10.4779667267
  C         8.5026233012       12.3261416665       11.4634033902
  C         9.9424340444       12.8469482566       11.3381184752
  C        10.7288862800       11.5815230938       11.0173001216
  C         9.7739691186       10.8419780905       10.0533187237
  C        10.0052968339        9.3339554355       10.0998709884
  O        11.1427899535        8.8641001663        9.8089629698
  O         9.0421958810        8.5389966866       10.4130185582
  O         3.4639330971       10.0157568701       11.9505444003
  O         7.1900373421        8.8951768575       15.5632378581
  O         6.6060636671        6.4340883703       16.4557117249
  O        13.7056687044        9.7412727127        9.2893972541
  O         1.8969163922       10.9160402572        9.8424814313
  O        10.3958844487        7.3853153085       13.5723157153
  O         1.4422250232       11.6304703379       12.9858636820
  O         6.1734517936       11.4638289279       16.0117609919
  O        12.5204212440        7.4347666138       11.7149798145
  O         6.1422765480        4.0044369594       15.2340777260
  O         9.1445930607       11.5899293624       14.8146754738
  O         4.0182551639        9.8420168677       16.9365682930
  O         3.6222849867        7.8327451423       15.0257018292
  O         1.2483723819        7.7438643848       13.7702157291
  O         5.1037903607       10.5592384901        8.8490505714
  O         4.8712101085       13.2675009130       11.2218038324
  O         6.5217307844       14.8598136252        9.5246076563
  O         7.0431367111       12.8011349519        7.7875574488
  O         3.0508493439       15.3532278156       11.9604512774
  O         9.9473594064       12.4207661619        7.2414194725
  O        10.2153794838        9.6835520420        6.1324897692
  O        12.0424042479        7.6286567787        7.2194584544
  O         1.7616100501       13.9472068734        9.6745268790
  O        -0.5968805981       12.6136721834       10.8742906210
  O         1.0194233035        6.7564785260       10.8961012332
  O         2.9799333494        7.8091043670        9.3257920213
  O        10.2044204908        5.7050094124       10.5345340871
  O         7.9951173324        5.8974337798        8.3337530500
  O         8.6667332007        4.2533782107       12.9876184131
  H         7.4164891100        6.1593127048       11.5427319847
  H         6.9629923909        7.2011054646       12.9027920944
  H         4.4098172719        8.2110980405       10.2683084393
  H         4.1618612282        7.6555657004       13.1429801576
  H         3.3004610575        6.8466645334       11.8053936773
  H         5.3131317000        5.5086790406       13.1514028395
  H         5.1038298238        5.3273788997       11.3884653414
  H         7.7353115640       13.0765632819       11.2542228908
  H         8.3322426330       11.9348961579       12.4749602737
  H        10.0350581402       13.5543191478       10.5009055035
  H        10.2617025644       13.3394865137       12.2672978668
  H        11.6997289170       11.7622655455       10.5392371156
  H        10.8933744914       10.9939990862       11.9336766096
  H         9.9230186978       11.2223641222        9.0324059276
  H         7.8614449894       11.5181815236        9.6457888567
  H         6.3814362565        7.5174501571       10.0635312671
  H         7.8465751116        9.0172413288       14.0848889933
  H         9.3615105095        8.9737757023       13.5139267779
  H         6.8329490979        8.0450588728       15.9223452756
  H         6.5231024399        9.6137621402       15.7030047457
  H         6.8372004137        6.2245636052       17.4125094865
  H         6.2915975614        5.6139282023       15.9998691328
  H        13.4812248230        7.5981489816       11.6094499510
  H        12.1056193302        8.0227647138       11.0285278464
  H         2.4375289869       10.7250927237       10.6448442264
  H         1.9680614346       11.8886940410        9.6949326102
  H        11.3392112555        7.4606002004       13.3088810053
  H         5.2494869934       11.2230653722       16.2558363968
  H         6.6219148350       11.6051474617       16.8742667680
  H         2.3232688200       11.1761985047       12.7521826635
  H         1.6793555137       12.3104606510       13.6797532272
  H        12.7355649400        9.8553869053        9.4884984957
  H        14.1700440932       10.4330871916        9.7518915790
  H         3.4756319771       10.0176001143       17.7738503861
  H         4.6228026468        9.1590221736       17.2064669988
  H         9.0308523649       10.7389870777       14.3140054452
  H         8.2383797128       11.7151593918       15.1553823839
  H         5.2722384749        3.8413636391       14.7409836602
  H         6.8312593318        3.7839115538       14.5698763446
  H         2.7585270062        7.4082410931       14.7370647785
  H         3.3323704768        8.5380227224       15.6112347363
  H         0.6243752647        8.0775711964       14.4413505461
  H         5.1623805761       12.3550424378       11.5083131407
  H         4.1253594482       13.0767624100       10.6119494223
  H         7.2187578608       15.3600408408       10.0145090880
  H         6.0213622088       14.3378643385       10.2030698642
  H         6.9486800471       13.6462545053        8.3294679271
  H         6.5527434107       12.9842202942        6.9617114239
  H         3.4989838413       16.1758658906       11.6506521026
  H         3.7695006951       14.6921660260       12.0176016532
  H        10.1419025357       11.5739765380        6.7520385687
  H         8.9584431742       12.5517294786        7.1565998645
  H        10.8811711834        9.0826210608        6.5307669419
  H         9.3428754725        9.3228690173        6.4725070184
  H        12.7378223375        8.2299272535        7.5697858581
  H        11.5505886688        7.3803455536        8.1006337664
  H         0.8117038697       13.8258196180        9.8938313191
  H         2.0787990121       14.5768504272       10.3622121143
  H         0.0244597564       12.0660278193       11.3885497074
  H        -1.1121732353       13.1118676556       11.5379059869
  H         9.8749097186        6.6342806077       10.4886256271
  H        11.1534751016        5.8217526033       10.7542642728
  H         8.3348179309        6.5541940978        7.7070449894
  H         8.8085452744        5.5808520910        8.8012505432
  H         2.2992412377        7.3014165585        9.8467993848
  H         2.5547769878        8.6831653093        9.2212949427
  H         0.4428372596        7.1861228622       10.4732520070
  H         4.1386365714       10.7886950096        8.7330120534
  H         5.5989770700       11.3151509194        8.4965988991
  H         9.0672171991        4.3435387115       12.1024841253
  H         9.1805406138        4.8921081153       13.5284655093
  H        10.0625469726        6.8570961236       12.8536843245
  H         0.8081756642        6.9830461356       11.8298638170
  H         1.5661969376        8.5987145844       13.4323437753
     120
 i =        9, time =       18.000, E =      -698.2156756700
  C         4.9097468165        8.2838088059       11.2554375883
  N         6.3098857090        7.8706329515       11.0363435886
  C         6.6223152262        6.7585223666       11.9690256911
  C         5.3060013464        6.0491761445       12.1869997637
  C         4.2844715562        7.2156031269       12.1460030043
 Cu         7.3980650388        9.5590309806       11.1208681859
  O         8.4124595473        9.2913172422       13.2936249719
  C         4.6435357950        9.6881928998       11.6452348229
  O         5.6848839668       10.4605158423       11.6978054744
  N         8.3719204492       11.2014904799       10.4799420364
  C         8.5024629325       12.3229389100       11.4621708204
  C         9.9441041710       12.8473299071       11.3375991204
  C        10.7332554412       11.5842403267       11.0199999694
  C         9.7728456712       10.8484395386       10.0554700272
  C        10.0053876510        9.3342541739       10.1015196672
  O        11.1412863532        8.8583853411        9.8130214781
  O         9.0503938134        8.5395397293       10.4096569516
  O         3.4661489439       10.0082319762       11.9517226077
  O         7.1873972254        8.8933096972       15.5599581489
  O         6.6016782840        6.4265526024       16.4582026785
  O        13.7072494292        9.7401924698        9.2903352533
  O         1.8999104421       10.9175855407        9.8357569822
  O        10.3916982618        7.3829166731       13.5687846559
  O         1.4382041954       11.6337338596       12.9888553155
  O         6.1705015250       11.4687112036       16.0122164449
  O        12.5198073913        7.4320087843       11.7173090157
  O         6.1456213781        4.0093948593       15.2370564249
  O         9.1436582515       11.5939239434       14.8134824424
  O         4.0120545672        9.8476986354       16.9346805485
  O         3.6297211295        7.8303053368       15.0374302856
  O         1.2481481582        7.7421797183       13.7630809267
  O         5.1028819159       10.5589912149        8.8443640691
  O         4.8721798163       13.2671095448       11.2213474207
  O         6.5208504219       14.8615106901        9.5266841831
  O         7.0405010435       12.8036461680        7.7919605045
  O         3.0531199019       15.3503922932       11.9611349110
  O         9.9459290073       12.4230928586        7.2427304045
  O        10.2153616490        9.6802721269        6.1338628652
  O        12.0433694142        7.6276496135        7.2235989731
  O         1.7600565444       13.9428372227        9.6816933597
  O        -0.5972665417       12.6111421768       10.8760660146
  O         1.0206496746        6.7584237217       10.9095210209
  O         2.9615945134        7.8082078847        9.3025985219
  O        10.2029860160        5.7070512116       10.5369138638
  O         7.9958445146        5.8988662250        8.3387313598
  O         8.6643128074        4.2578672007       12.9908030272
  H         7.4278133727        6.1542404662       11.5427572121
  H         6.9761329787        7.1949839922       12.9097846727
  H         4.4002578309        8.2399521325       10.2805132788
  H         4.1299299998        7.6248193029       13.1484112588
  H         3.3066197593        6.8769601079       11.7855826466
  H         5.3110531272        5.5021619314       13.1384658134
  H         5.1106578930        5.3307389996       11.3757230933
  H         7.7399449303       13.0811882322       11.2538068233
  H         8.3399813471       11.9289773238       12.4722617870
  H        10.0336222052       13.5543896952       10.4981472895
  H        10.2600005013       13.3467992708       12.2625823018
  H        11.7028172057       11.7701324377       10.5423666969
  H        10.8972665641       10.9903549337       11.9317892732
  H         9.9294701104       11.2311404084        9.0335767388
  H         7.8558681394       11.5205486041        9.6570265375
  H         6.3813731172        7.5086924050       10.0794001524
  H         7.8348314983        9.0218420555       14.0712235491
  H         9.3646724755        8.9918420932       13.5381969563
  H         6.8605994651        8.0537069662       15.9458313249
  H         6.5518828860        9.6118685156       15.7718332627
  H         6.8585224047        6.2955480944       17.3805029958
  H         6.2585868987        5.6279389368       15.9825377027
  H        13.4716454696        7.6020105578       11.5998933401
  H        12.0898176935        8.0407874231       11.0334565435
  H         2.4404486016       10.7108193088       10.6269947117
  H         1.9849031004       11.8871676284        9.6765520845
  H        11.3325166963        7.4751636806       13.2854668633
  H         5.2439546550       11.2380004179       16.2638281581
  H         6.6373566501       11.5883376330       16.8600887429
  H         2.3566279390       11.1631948996       12.7450259120
  H         1.6761625077       12.3119673650       13.6487300776
  H        12.7416259609        9.8887141629        9.4323518146
  H        14.1927187534       10.4640421137        9.7383316023
  H         3.5269448322        9.9883108882       17.7637293208
  H         4.5992858604        9.1097863594       17.2373317330
  H         9.0199744817       10.7697601683       14.2661299900
  H         8.2334082074       11.7123004819       15.1464951832
  H         5.3383871435        3.8276058776       14.7200678029
  H         6.7799106292        3.7675715884       14.5078556750
  H         2.7772496573        7.4258150196       14.7505178540
  H         3.3774009574        8.5486877649       15.6545714084
  H         0.5518590919        8.1329591835       14.3331782484
  H         5.1609663179       12.3405788448       11.5094898487
  H         4.1256429347       13.0795271483       10.6140138279
  H         7.2106147433       15.3532401024        9.9945190456
  H         6.0376781851       14.3304778777       10.2017801510
  H         6.9495433910       13.6261158766        8.3155702576
  H         6.5827889278       12.9911067050        6.9554477556
  H         3.4827066067       16.1648922682       11.6563230201
  H         3.7855292385       14.6925195600       12.0023891889
  H        10.1327684136       11.5600269118        6.7634127110
  H         8.9656661921       12.5631849809        7.1356623355
  H        10.8897034661        9.0998271662        6.5666407803
  H         9.3784910623        9.3146760158        6.4510244444
  H        12.7264414560        8.2679954190        7.5589006847
  H        11.5715674438        7.4307477996        8.0651019905
  H         0.8055657631       13.8276592117        9.8837137583
  H         2.0851214901       14.5959540414       10.3434375771
  H         0.0242358105       12.0565211854       11.3919758691
  H        -1.1119916853       13.1342274477       11.5086715613
  H         9.8677556240        6.6351876533       10.4992645503
  H        11.1473042847        5.8252575152       10.7730381308
  H         8.3469733901        6.5456882105        7.6976483505
  H         8.8046939258        5.5876120663        8.8006578834
  H         2.2929895527        7.2824070964        9.8118311655
  H         2.5006996622        8.6691807048        9.1911113492
  H         0.2565426776        7.2475544725       10.3351744658
  H         4.1536597344       10.7933340189        8.7474517828
  H         5.6074411874       11.3128623492        8.4773184140
  H         9.0610398281        4.3447840312       12.1012513825
  H         9.1880197590        4.8679428454       13.5395249949
  H        10.1334787362        6.7621960621       12.8578287637
  H         0.7895417997        6.8867673222       11.8066918574
  H         1.4942076525        8.6345533514       13.4952249547
     120
 i =       10, time =       20.000, E =      -698.1816221418
  C         4.9091773569        8.2900908659       11.2645008865
  N         6.3129656202        7.8744944957       11.0462681132
  C         6.6302475203        6.7563407026       11.9712070026
  C         5.3102510375        6.0501270970       12.1810630700
  C         4.2892807119        7.2141332912       12.1510162390
 Cu         7.3973430867        9.5595027997       11.1209999232
  O         8.4142248338        9.2904615745       13.2986919507
  C         4.6447190726        9.6882604375       11.6566275100
  O         5.6991462021       10.4624846164       11.7003696378
  N         8.3698802737       11.1983796961       10.4823370769
  C         8.5024062569       12.3207212100       11.4616742660
  C         9.9448980742       12.8482509399       11.3370125228
  C        10.7367834398       11.5866971449       11.0225108149
  C         9.7724160735       10.8523557063       10.0581850290
  C        10.0057584102        9.3337084149       10.1018888902
  O        11.1408702857        8.8540738007        9.8171970076
  O         9.0571400582        8.5408545443       10.4064794540
  O         3.4682244356       10.0014874138       11.9530089752
  O         7.1842761111        8.8923778618       15.5572994795
  O         6.5972515519        6.4215669859       16.4597530021
  O        13.7088451581        9.7397975803        9.2913709468
  O         1.9028972118       10.9196046203        9.8277389222
  O        10.3889636025        7.3799320603       13.5643496005
  O         1.4386017297       11.6345778225       12.9909210436
  O         6.1668961977       11.4739415056       16.0129988739
  O        12.5186441738        7.4299911099       11.7187213164
  O         6.1493891826        4.0131293548       15.2368946374
  O         9.1420229486       11.5968895371       14.8113106472
  O         4.0069602294        9.8515221533       16.9342182493
  O         3.6365515069        7.8273407200       15.0503754231
  O         1.2450275943        7.7416378161       13.7574172214
  O         5.1016051632       10.5587748192        8.8387167407
  O         4.8735879628       13.2652212777       11.2211093845
  O         6.5201734302       14.8633582523        9.5278513922
  O         7.0378263140       12.8047307080        7.7952837881
  O         3.0557359584       15.3471656712       11.9617103976
  O         9.9430386575       12.4240715583        7.2427536478
  O        10.2162408895        9.6774823514        6.1357750979
  O        12.0448836478        7.6286168850        7.2296884740
  O         1.7585871568       13.9383740493        9.6885219806
  O        -0.5982129651       12.6083588182       10.8764099469
  O         1.0166147914        6.7630197324       10.9125111394
  O         2.9413134369        7.8072853132        9.2775244925
  O        10.2015682879        5.7094588362       10.5400777282
  O         7.9974781805        5.9006156481        8.3438686709
  O         8.6615317588        4.2618678711       12.9940280901
  H         7.4383474786        6.1467777883       11.5440414232
  H         6.9925445921        7.1889603663       12.9184705644
  H         4.3894071262        8.2607960571       10.2878264652
  H         4.1030335323        7.5915709831       13.1541855946
  H         3.3156742710        6.9105272524       11.7609001135
  H         5.3044233230        5.4982308215       13.1261164512
  H         5.1177282986        5.3337354125       11.3624178512
  H         7.7438293677       13.0855875031       11.2549955621
  H         8.3468083711       11.9248787600       12.4708462860
  H        10.0312302972       13.5556151330       10.4961912513
  H        10.2594683532       13.3531425071       12.2579816080
  H        11.7049131698       11.7796488488       10.5460570023
  H        10.9021460795       10.9869330822       11.9297216410
  H         9.9387231144       11.2375573212        9.0316885459
  H         7.8483230327       11.5265942556        9.6620875425
  H         6.3894126906        7.5019561212       10.0911768293
  H         7.8326508941        9.0290414336       14.0656611233
  H         9.2985987039        8.9971151817       13.5387556462
  H         6.8832377849        8.0400539403       15.9658618615
  H         6.5916358383        9.6121577688       15.8324167162
  H         6.8755403932        6.3377758549       17.3454862362
  H         6.2393870801        5.6340526069       15.9898179273
  H        13.4598023977        7.6042932620       11.5905725362
  H        12.0818598781        8.0422712682       11.0526431149
  H         2.4461141575       10.6980959067       10.6132960240
  H         1.9964124218       11.8802465962        9.6673098439
  H        11.3295113973        7.4997094239       13.2701627930
  H         5.2500607335       11.2557728971       16.2718043637
  H         6.6482092629       11.5730546864       16.8452483047
  H         2.3145451477       11.1908662739       12.7560756917
  H         1.6735856121       12.3099402206       13.6112242242
  H        12.7584516814        9.9169590398        9.3828028993
  H        14.2053600974       10.4886329661        9.7140834205
  H         3.5609978800        9.9747141765       17.7571695339
  H         4.5725267077        9.0718158470       17.2454750427
  H         9.0079174876       10.8178092711       14.2290865660
  H         8.2324114826       11.7130681126       15.1367952680
  H         5.3857712496        3.8189382326       14.7177968583
  H         6.7393875918        3.7681279656       14.4763819394
  H         2.8060575262        7.4567456275       14.7680544644
  H         3.4241874039        8.5544918575       15.6899424772
  H         0.4592992454        8.1438932402       14.2417611285
  H         5.1548018360       12.3449028125       11.5049028007
  H         4.1282243433       13.0832215451       10.6182227026
  H         7.2069396969       15.3498656798        9.9794868369
  H         6.0469907006       14.3195552468       10.2095606330
  H         6.9453060449       13.6310171698        8.3198057813
  H         6.6114541630       12.9987100162        6.9475986276
  H         3.4686626842       16.1592173970       11.6623581375
  H         3.7991076438       14.6927957874       11.9862646036
  H        10.1158187838       11.5723915868        6.7869232363
  H         9.0015852538       12.5693674818        7.1225530940
  H        10.8990591064        9.1111981875        6.5949694118
  H         9.4033801777        9.3027089436        6.4303056706
  H        12.7039636801        8.2865620912        7.5363067636
  H        11.5970082258        7.4830710255        8.0203345427
  H         0.8034048273       13.8220753130        9.8807680483
  H         2.0880871326       14.6081317950       10.3287200173
  H         0.0280983179       12.0535184520       11.4050042436
  H        -1.1084008772       13.1538038167       11.4891939383
  H         9.8591528423        6.6379032217       10.5080222552
  H        11.1397876205        5.8293650189       10.7878316026
  H         8.3545766197        6.5312867271        7.6919962856
  H         8.7942852115        5.5956302088        8.7989739350
  H         2.3026703342        7.2710980576        9.7781576089
  H         2.4551887566        8.6504372950        9.1593266258
  H         0.1612928953        7.2462165452       10.2778878448
  H         4.1791633769       10.7953396371        8.7623216116
  H         5.6118762168       11.3118931285        8.4568930649
  H         9.0557214701        4.3492736489       12.1012608464
  H         9.1958388444        4.8428289011       13.5525936566
  H        10.1843808117        6.6744023820       12.8642777267
  H         0.7506713199        6.8122375061       11.8732556683
  H         1.4759187492        8.6937435682       13.5108759971
     120
 i =       11, time =       22.000, E =      -698.2060382439
  C         4.9064405414        8.2931056933       11.2710079929
  N         6.3170524078        7.8796550366       11.0555397801
  C         6.6399062159        6.7549665955       11.9744344971
  C         5.3129560775        6.0510813830       12.1739396420
  C         4.2931027288        7.2108795234       12.1569997850
 Cu         7.3967276454        9.5597165059       11.1211129619
  O         8.4142617955        9.2917689246       13.3024787236
  C         4.6506172710        9.6881448922       11.6712972484
  O         5.7115350741       10.4661527712       11.7036256203
  N         8.3691812426       11.1957473099       10.4847447132
  C         8.5026090163       12.3197818219       11.4620168903
  C         9.9446712905       12.8496875242       11.3362708842
  C        10.7391846888       11.5888754709       11.0247289351
  C         9.7731038731       10.8535347434       10.0606948163
  C        10.0071649957        9.3328497061       10.1007806159
  O        11.1417085644        8.8512503419        9.8213286199
  O         9.0614126338        8.5425961942       10.4037601092
  O         3.4699997820        9.9961861741       11.9545649438
  O         7.1811075420        8.8904982802       15.5555535837
  O         6.5916760804        6.4204560735       16.4559847019
  O        13.7129292811        9.7408220130        9.2927774692
  O         1.9057097139       10.9212138907        9.8187580127
  O        10.3876557147        7.3737539297       13.5562509993
  O         1.4396852209       11.6320122405       12.9904891092
  O         6.1631646320       11.4796219065       16.0130597486
  O        12.5162597857        7.4282065568       11.7197189616
  O         6.1564881847        4.0160389998       15.2350234272
  O         9.1400653799       11.6000177916       14.8088141514
  O         4.0060583935        9.8509206260       16.9332247732
  O         3.6461446479        7.8261509242       15.0661955062
  O         1.2380572494        7.7478537300       13.7530956401
  O         5.1036474580       10.5585228799        8.8319102237
  O         4.8755288088       13.2626108647       11.2211342079
  O         6.5182194260       14.8640736446        9.5277751410
  O         7.0351731168       12.8046475529        7.7980480252
  O         3.0585669641       15.3420830959       11.9625624659
  O         9.9419616654       12.4248951913        7.2428619124
  O        10.2215911767        9.6759992714        6.1377622527
  O        12.0502525179        7.6324976452        7.2300117943
  O         1.7573742378       13.9338018679        9.6944976626
  O        -0.5989035647       12.6045139577       10.8754757770
  O         1.0034525528        6.7717904873       10.9101345811
  O         2.9200774846        7.8071671010        9.2503751204
  O        10.1997220534        5.7124078919       10.5439508179
  O         7.9986964709        5.9031314874        8.3482396774
  O         8.6580874366        4.2647128637       12.9965691611
  H         7.4428640903        6.1417497608       11.5474769113
  H         7.0083340147        7.1794115246       12.9222285011
  H         4.3820976646        8.2705792766       10.2942427786
  H         4.0854844288        7.5631180060       13.1654822940
  H         3.3231779422        6.9388111889       11.7314415727
  H         5.2943414863        5.4944844784       13.1176793996
  H         5.1255083252        5.3394169397       11.3513554269
  H         7.7472455837       13.0871171311       11.2587854999
  H         8.3509330490       11.9235931658       12.4716334695
  H        10.0281195274       13.5567051384       10.4954273992
  H        10.2601555349       13.3589143149       12.2553111604
  H        11.7064773064       11.7895625079       10.5495486482
  H        10.9082209814       10.9848234714       11.9285239187
  H         9.9470324146       11.2388291577        9.0345167919
  H         7.8425372859       11.5327832605        9.6639040231
  H         6.4032305733        7.5012612825       10.1005491786
  H         7.8314558973        9.0384000022       14.0740671080
  H         9.2592422220        8.9629905579       13.5372048988
  H         6.9045989406        8.0215337504       15.9731042296
  H         6.6287881143        9.6261723046       15.8870118727
  H         6.9089504710        6.3374750041       17.3791109916
  H         6.2336701429        5.6242750868       16.0209370010
  H        13.4616371720        7.6072988231       11.5801684684
  H        12.0772685251        8.0323504931       11.0781478792
  H         2.4543883243       10.6881533173       10.6035256059
  H         2.0042259537       11.8801611820        9.6662774385
  H        11.3221523356        7.5352924565       13.2670309750
  H         5.2530748643       11.2716283573       16.2829642450
  H         6.6620873440       11.5627837201       16.8444223776
  H         2.2437132744       11.2320929726       12.7702742250
  H         1.6827408490       12.3476251636       13.6067902415
  H        12.7594270756        9.9455937158        9.3456352572
  H        14.1958692534       10.4898196453        9.6698170094
  H         3.5441035964        9.9918576112       17.8032872025
  H         4.5308112128        9.0698613472       17.2146844822
  H         8.9951619169       10.8605384686       14.1906841491
  H         8.2298949774       11.7199394771       15.1298832392
  H         5.3423165365        3.8048837954       14.7091777173
  H         6.7342366357        3.7875229388       14.4778118321
  H         2.7875491616        7.4778221024       14.7751235398
  H         3.4710720060        8.5399807268       15.7011121109
  H         0.3761554313        8.0914789087       14.1503931323
  H         5.1491770634       12.3560796456       11.4992703462
  H         4.1265412442       13.0868440898       10.6187277346
  H         7.2262438013       15.3629879304        9.9820024800
  H         6.0541904103       14.3116985424       10.2187654105
  H         6.9360226185       13.6553413809        8.3381274819
  H         6.6355702563       13.0085153562        6.9330989996
  H         3.4661513131       16.1783112722       11.6621437582
  H         3.8030491475       14.6984286167       11.9698794846
  H        10.1018413837       11.5800701763        6.8047600544
  H         9.0036524988       12.5824546525        7.1122177411
  H        10.8981265337        9.1257518065        6.6055624584
  H         9.3708509526        9.2663667245        6.4258527397
  H        12.6902963481        8.2990851249        7.5053077904
  H        11.5546371548        7.5079099922        8.0866548082
  H         0.8046360173       13.8104957829        9.8874298163
  H         2.0853513105       14.6138348147       10.3204898613
  H         0.0241159153       12.0680402345       11.4193638988
  H        -1.1033603301       13.1725621955       11.4847585917
  H         9.8514379611        6.6390641651       10.5149984232
  H        11.1358831242        5.8354084015       10.7985778581
  H         8.3566447707        6.5130259938        7.6881422790
  H         8.7997721594        5.5948243493        8.8106541297
  H         2.3061883578        7.2509680411        9.7618934714
  H         2.4175774325        8.6307410122        9.1262599455
  H         0.2001163988        7.1646147203       10.3417705189
  H         4.1644254804       10.8067553098        8.7726824148
  H         5.6053987153       11.3012347344        8.4414457327
  H         9.0507554489        4.3577777501       12.1067674475
  H         9.2106535106        4.8243083251       13.5735505674
  H        10.2247030345        6.6320861103       12.9118042050
  H         0.7145187936        6.7525934751       11.9087824788
  H         1.4984228442        8.7047986909       13.5007094422
     120
 i =       12, time =       24.000, E =      -698.1966449707
  C         4.9024786882        8.2926679301       11.2752978195
  N         6.3221334687        7.8856790269       11.0637899170
  C         6.6506016756        6.7545344201       11.9788445107
  C         5.3142641378        6.0518072349       12.1660696430
  C         4.2953240060        7.2061528778       12.1630955398
 Cu         7.3962401961        9.5596708020       11.1212118773
  O         8.4094248208        9.2962438400       13.3043481231
  C         4.6611623379        9.6882911533       11.6886574860
  O         5.7215821572       10.4710610683       11.7077789083
  N         8.3696056398       11.1940566658       10.4866144316
  C         8.5032790393       12.3200794147       11.4633750293
  C         9.9434113151       12.8515802114       11.3355553469
  C        10.7403637260       11.5907648745       11.0265796872
  C         9.7751571419       10.8518991096       10.0627751138
  C        10.0098386659        9.3320903951       10.0982733666
  O        11.1440036962        8.8498754553        9.8252027361
  O         9.0625988628        8.5445091645       10.4016499922
  O         3.4717920391        9.9928028889       11.9564605834
  O         7.1774872033        8.8872817867       15.5552131337
  O         6.5873428602        6.4233694138       16.4536173349
  O        13.7172514609        9.7413899228        9.2934806779
  O         1.9086542747       10.9220173771        9.8093409615
  O        10.3881780688        7.3655207700       13.5458336021
  O         1.4335131136       11.6334457137       12.9925725434
  O         6.1603875403       11.4858753014       16.0129866635
  O        12.5143576483        7.4255848931       11.7215171305
  O         6.1609827349        4.0171989189       15.2296993984
  O         9.1378762923       11.6039998537       14.8064699804
  O         4.0046320771        9.8493141265       16.9360807297
  O         3.6569443091        7.8240300896       15.0827263075
  O         1.2273382826        7.7611857800       13.7494326740
  O         5.1063041632       10.5579774700        8.8241386776
  O         4.8773658399       13.2606753962       11.2208250455
  O         6.5167508493       14.8647261935        9.5280723268
  O         7.0320139727       12.8057550107        7.8010788724
  O         3.0619321866       15.3377159585       11.9629316119
  O         9.9422723261       12.4271565379        7.2438578176
  O        10.2257480888        9.6743501416        6.1409233398
  O        12.0528434736        7.6360399483        7.2322844355
  O         1.7565230100       13.9290904820        9.6992394462
  O        -0.6000819031       12.6004601361       10.8738069275
  O         0.9832904025        6.7821982494       10.9085336415
  O         2.8985411160        7.8069437859        9.2213834666
  O        10.1974057019        5.7159111624       10.5483945746
  O         7.9999643528        5.9054275504        8.3528103726
  O         8.6544994666        4.2668681215       12.9993373286
  H         7.4426403461        6.1391647258       11.5505502493
  H         7.0221669260        7.1668312701       12.9220084217
  H         4.3808458854        8.2687390320       10.3010983293
  H         4.0799735896        7.5426198640       13.1804916114
  H         3.3301210125        6.9558268863       11.7022274135
  H         5.2826477080        5.4906689341       13.1115204652
  H         5.1336200289        5.3473615567       11.3415377143
  H         7.7485397582       13.0857956358       11.2647791297
  H         8.3515970616       11.9257740983       12.4741781999
  H        10.0246972609       13.5574074106       10.4949909457
  H        10.2614328780       13.3635832936       12.2543501598
  H        11.7073680155       11.7986902673       10.5522833326
  H        10.9151697503       10.9852999204       11.9287658857
  H         9.9520127194       11.2348004370        9.0431931447
  H         7.8436389531       11.5347931405        9.6681432029
  H         6.4202551885        7.5098513220       10.1101704809
  H         7.8288372651        9.0528628223       14.0927881516
  H         9.2985431064        8.8729533726       13.5447021065
  H         6.9253825992        8.0150757976       15.9618160016
  H         6.6667982135        9.6432717123       15.9319164230
  H         6.9285008060        6.3058043868       17.3864588268
  H         6.2354836047        5.5855735468       16.0650735973
  H        13.4642398995        7.6090182117       11.5699505159
  H        12.0637469474        8.0298797832       11.0888382157
  H         2.4610007157       10.6827692000       10.5919242688
  H         2.0087108937       11.8907398809        9.6729121131
  H        11.3098569480        7.5802416054       13.2743866956
  H         5.2433731067       11.2820382690       16.2995665626
  H         6.6722819801       11.5576810304       16.8470630452
  H         2.2852011408       11.2147664478       12.7482034579
  H         1.6870435083       12.3816365431       13.5962491355
  H        12.7557632380        9.9700409340        9.3194062121
  H        14.1890408976       10.5016095274        9.6243559331
  H         3.5268873019       10.0221105596       17.8158686983
  H         4.5008574284        9.0684133462       17.1638967289
  H         8.9820569045       10.8848313640       14.1439057730
  H         8.2253811315       11.7334669398       15.1267602001
  H         5.2924356899        3.8036458908       14.7417661481
  H         6.7731712220        3.8198267679       14.4919774688
  H         2.7541694406        7.5049512668       14.7855839667
  H         3.5061498220        8.5309721271       15.7083222472
  H         0.3205648867        7.9887774086       14.0544800297
  H         5.1517994893       12.3510488200       11.5001921913
  H         4.1228658879       13.0907897930       10.6168118465
  H         7.2362181640       15.3688534764        9.9816651655
  H         6.0636313340       14.3123132492       10.2235140450
  H         6.9251332164       13.6636126734        8.3471082002
  H         6.6588921799       13.0193158643        6.9221469052
  H         3.4603869487       16.1902576539       11.6671645477
  H         3.8064044924       14.7030099890       11.9540294107
  H        10.0970190292       11.5568671464        6.8029072745
  H         8.9724587095       12.6032232500        7.1060216145
  H        10.8954762343        9.1326709386        6.6056821042
  H         9.3606008187        9.2409377112        6.4113004018
  H        12.7051551837        8.3254021392        7.4801453426
  H        11.5284882284        7.5349249586        8.1281773145
  H         0.8069231532       13.7932329165        9.9045172925
  H         2.0774228597       14.6154451207       10.3216089678
  H         0.0171122924       12.0945502704       11.4366011481
  H        -1.0905533459       13.1829091211       11.4849912170
  H         9.8451912578        6.6386920595       10.5209972501
  H        11.1351158756        5.8436918958       10.8046490221
  H         8.3587615816        6.4999262541        7.6765231240
  H         8.8087074557        5.5904529602        8.8281734631
  H         2.3045275344        7.2260431548        9.7602061758
  H         2.3802380273        8.6207596274        9.0917927324
  H         0.3225574159        7.0370791223       10.4848560715
  H         4.1436772283       10.8182591754        8.7814319835
  H         5.5964042796       11.2936334989        8.4248647881
  H         9.0491517616        4.3715723507       12.1134078812
  H         9.2232387064        4.8025414562       13.5915682282
  H        10.2488323073        6.6178096363       12.9800102145
  H         0.7024510560        6.7098310493       11.8562733435
  H         1.5433528548        8.6501681196       13.4816906825
     120
 i =       13, time =       26.000, E =      -698.2165094015
  C         4.8985523977        8.2889865828       11.2781636591
  N         6.3280920284        7.8922463412       11.0712106158
  C         6.6609292302        6.7550570060       11.9839841899
  C         5.3146098494        6.0521858651       12.1584098058
  C         4.2953251207        7.2003927901       12.1687202324
 Cu         7.3959333545        9.5593836904       11.1213211218
  O         8.4072504941        9.3003014757       13.3067794723
  C         4.6756378262        9.6891139872       11.7078384893
  O         5.7288822643       10.4767023647       11.7130603628
  N         8.3712885003       11.1933928989       10.4880473712
  C         8.5045297537       12.3213753521       11.4658831200
  C         9.9412273069       12.8538469120       11.3351669903
  C        10.7404141227       11.5923684361       11.0280097771
  C         9.7785490066       10.8474333498       10.0649073508
  C        10.0134119057        9.3315982979       10.0947464453
  O        11.1479879113        8.8498125271        9.8286514346
  O         9.0606172981        8.5465337882       10.4001425297
  O         3.4740023230        9.9915132643       11.9588435823
  O         7.1733833902        8.8841825008       15.5561146910
  O         6.5844256124        6.4279761864       16.4545542476
  O        13.7194781061        9.7405478491        9.2929594033
  O         1.9120968036       10.9227777648        9.7994241152
  O        10.3906863632        7.3597136548       13.5372900575
  O         1.4267422720       11.6372018131       12.9963620390
  O         6.1580437790       11.4923221281       16.0139320350
  O        12.5137143995        7.4221341273       11.7241277042
  O         6.1607527642        4.0164458749       15.2209358736
  O         9.1350164883       11.6079506563       14.8033970726
  O         3.9998152446        9.8505684435       16.9429966927
  O         3.6662925019        7.8184363738       15.0979221733
  O         1.2145124993        7.7757714855       13.7461597212
  O         5.1065216904       10.5570785057        8.8158270349
  O         4.8788473803       13.2590644731       11.2200054984
  O         6.5167430602       14.8660070188        9.5291440049
  O         7.0280698363       12.8088129979        7.8042700004
  O         3.0655656508       15.3354879771       11.9625138690
  O         9.9407866567       12.4294297844        7.2441577168
  O        10.2262509552        9.6725596786        6.1449419031
  O        12.0518680878        7.6399387870        7.2397579718
  O         1.7558918258       13.9243764111        9.7027624822
  O        -0.6025339081       12.5970863972       10.8714398284
  O         0.9854406427        6.7822590999       10.9243277189
  O         2.8764489712        7.8053834593        9.1912228488
  O        10.1948916032        5.7197948757       10.5533290248
  O         8.0024987775        5.9070029488        8.3581625859
  O         8.6511772071        4.2686390073       13.0029181618
  H         7.4432019961        6.1357221619       11.5488186189
  H         7.0355566029        7.1555468366       12.9255681219
  H         4.3840288686        8.2573373772       10.3049100415
  H         4.0869888826        7.5296851712       13.1923795886
  H         3.3400428443        6.9584852586       11.6816822499
  H         5.2714251575        5.4877578611       13.1028863486
  H         5.1410827735        5.3546621521       11.3293403107
  H         7.7454571414       13.0833835090       11.2714501139
  H         8.3491865034       11.9312323066       12.4775636997
  H        10.0213261220       13.5581422795       10.4935885233
  H        10.2623119465       13.3660851873       12.2534952186
  H        11.7068532744       11.8060853656       10.5540220166
  H        10.9222270740       10.9894062306       11.9305496556
  H         9.9535038805       11.2288250687        9.0503602298
  H         7.8510236900       11.5323430898        9.6727133978
  H         6.4386133525        7.5272913917       10.1178453386
  H         7.8305975044        9.0753461637       14.1129005742
  H         9.2922809007        8.7804782509       13.5278462347
  H         6.9390889762        8.0149730334       15.9406384872
  H         6.7109684355        9.6482706360       15.9614429104
  H         6.9258017908        6.2578613446       17.3394342736
  H         6.2505789909        5.5400688352       16.1190856748
  H        13.4544875628        7.6082350094       11.5607284583
  H        12.0427355229        8.0358186384       11.0827377195
  H         2.4631435065       10.6820147075       10.5761237288
  H         2.0079157369       11.8995116295        9.6883339130
  H        11.2995892144        7.6300274668       13.2847909467
  H         5.2376434640       11.2891121240       16.3158512671
  H         6.6713190055       11.5580980919       16.8414740547
  H         2.3384895305       11.1914035328       12.7203330705
  H         1.6818932184       12.3863015261       13.5601297178
  H        12.7678764296        9.9827516573        9.3027754123
  H        14.2020352640       10.5462548210        9.5873683711
  H         3.5325175883       10.0488932777       17.7679516841
  H         4.5078067748        9.0247816747       17.1183240312
  H         8.9713345897       10.9052678194       14.1069347074
  H         8.2242814307       11.7514142141       15.1243991834
  H         5.2912922266        3.8202334482       14.8215256104
  H         6.8346670635        3.8616342853       14.5110984069
  H         2.7523511388        7.5528534685       14.8150481723
  H         3.5228459698        8.5510322773       15.7296160663
  H         0.2768079137        7.8734804383       13.9621775278
  H         5.1600581117       12.3350025613       11.5051710852
  H         4.1235320916       13.0949791469       10.6172726723
  H         7.2236014597       15.3578895918        9.9696740803
  H         6.0728990783       14.3192961545       10.2257959308
  H         6.9143918878       13.6461504668        8.3402499508
  H         6.6831860275       13.0296551939        6.9215823228
  H         3.4457076635       16.1804589533       11.6821031149
  H         3.8175858522       14.7003061147       11.9392030491
  H        10.0910787187       11.5380119221        6.7987338685
  H         8.9689898895       12.6173211547        7.1122296030
  H        10.9037480113        9.1204655102        6.6047204328
  H         9.3977106275        9.2389946222        6.3801116506
  H        12.7252580310        8.3428370275        7.4582256164
  H        11.5539036907        7.5741026639        8.0956021932
  H         0.8108191335       13.7698859308        9.9307491919
  H         2.0658314408       14.6129479370       10.3321874617
  H         0.0211959145       12.1192848738       11.4631032379
  H        -1.0715185731       13.1849766416       11.4837445231
  H         9.8392101922        6.6404028605       10.5264123599
  H        11.1332172488        5.8537477075       10.8047707699
  H         8.3617311147        6.4888578074        7.6606186900
  H         8.8014369948        5.5923994237        8.8374055161
  H         2.3136916239        7.2185585217        9.7534879652
  H         2.3415918624        8.6172184059        9.0586208192
  H         0.0598112562        7.0561709706       10.3798560227
  H         4.1570867002       10.8183711407        8.7905699942
  H         5.5924941396       11.3005937509        8.4012860373
  H         9.0522228259        4.3908418453       12.1176462478
  H         9.2278334801        4.7719255535       13.6006779259
  H        10.2477274947        6.5646570649       13.0124568276
  H         0.7137189165        6.6768084657       11.7779604666
  H         1.6011564140        8.5911524798       13.4517880223
     120
 i =       14, time =       28.000, E =      -698.1886710827
  C         4.8958335512        8.2826398541       11.2804009233
  N         6.3347376095        7.8991053716       11.0782909853
  C         6.6698202414        6.7563114628       11.9892313254
  C         5.3145680065        6.0521705738       12.1515598537
  C         4.2933334681        7.1940093183       12.1733393807
 Cu         7.3958658325        9.5588945962       11.1214661391
  O         8.4094793914        9.3021779915       13.3105465522
  C         4.6922139337        9.6906891922       11.7277815669
  O         5.7333166366       10.4827005874       11.7196430945
  N         8.3746108385       11.1935117863       10.4896283458
  C         8.5061612002       12.3235153120       11.4694343850
  C         9.9382951083       12.8563822253       11.3351967885
  C        10.7395126261       11.5937217362       11.0289840666
  C         9.7830646622       10.8404824739       10.0675319288
  C        10.0172613178        9.3311306127       10.0907737907
  O        11.1537654457        8.8509293838        9.8316017173
  O         9.0558799024        8.5488123790       10.3990858904
  O         3.4773266624        9.9922611100       11.9618501505
  O         7.1697621053        8.8821961802       15.5571254022
  O         6.5808266336        6.4317124912       16.4551399047
  O        13.7221385212        9.7411755607        9.2923931841
  O         1.9159682307       10.9241507514        9.7884781122
  O        10.3937583102        7.3551045324       13.5303846890
  O         1.4239138934       11.6387930948       12.9984220773
  O         6.1551093226       11.4985063822       16.0157934353
  O        12.5126407709        7.4188418789       11.7263690884
  O         6.1606955731        4.0150511264       15.2111609325
  O         9.1313909918       11.6113384463       14.7988497111
  O         3.9961891777        9.8510765360       16.9496730046
  O         3.6744209928        7.8117865791       15.1139124879
  O         1.2009422116        7.7859122040       13.7442794968
  O         5.1062594024       10.5564786661        8.8068430802
  O         4.8805635464       13.2564271251       11.2192548800
  O         6.5167238255       14.8669731057        9.5296690640
  O         7.0236334718       12.8122677650        7.8070790548
  O         3.0690329836       15.3331441458       11.9619431026
  O         9.9375838618       12.4301149723        7.2429476332
  O        10.2276195376        9.6719326099        6.1490540762
  O        12.0507959561        7.6459446410        7.2488282224
  O         1.7551437550       13.9199576915        9.7054948383
  O        -0.6053391558       12.5936904223       10.8688453307
  O         0.9815376041        6.7851828467       10.9241804050
  O         2.8535759912        7.8032798504        9.1605976301
  O        10.1921377139        5.7239949976       10.5586589028
  O         8.0059476704        5.9085424513        8.3632926950
  O         8.6478836577        4.2696114125       13.0063001261
  H         7.4467557217        6.1308116831       11.5408432396
  H         7.0493983879        7.1486235654       12.9374945651
  H         4.3888880123        8.2406816854       10.3025862794
  H         4.1036216221        7.5232805221       13.1974963579
  H         3.3507027075        6.9455922055       11.6760565069
  H         5.2624542636        5.4847550815       13.0896982018
  H         5.1473654688        5.3600440118       11.3132104663
  H         7.7380793446       13.0805614430       11.2772714852
  H         8.3448153525       11.9387343957       12.4814056659
  H        10.0180453174       13.5590459481       10.4910504822
  H        10.2623998106       13.3663060210       12.2520466900
  H        11.7045088108       11.8112467724       10.5545897432
  H        10.9285032553       10.9972427884       11.9338920451
  H         9.9525213836       11.2238017065        9.0498852608
  H         7.8597109492       11.5285171971        9.6705189637
  H         6.4573116330        7.5505084989       10.1198150543
  H         7.8407158477        9.1071037993       14.1259380474
  H         9.2104258121        8.7115486577       13.4798454810
  H         6.9381879746        8.0037812545       15.9240732135
  H         6.7530532252        9.6456093045       15.9806872283
  H         6.9302396575        6.2031906827       17.3055767831
  H         6.2816590740        5.5185478408       16.1708704089
  H        13.4438577041        7.6081909919       11.5503968471
  H        12.0295620781        8.0312602188       11.0786926911
  H         2.4637137462       10.6817618013       10.5621786621
  H         2.0003400330       11.8996517307        9.7107283089
  H        11.2927632093        7.6726667644       13.2884421806
  H         5.2469574111       11.2939190091       16.3257728909
  H         6.6655262325       11.5661348564       16.8359727266
  H         2.3218485930       11.2018344049       12.7123349786
  H         1.6797024141       12.3922279398       13.5236389863
  H        12.7837440642        9.9857540213        9.2959987202
  H        14.2077002075       10.5759110895        9.5401082777
  H         3.5313175724       10.0733041751       17.7296093880
  H         4.5122366296        8.9960164906       17.0780485168
  H         8.9654485061       10.9313763482       14.0950836293
  H         8.2274320212       11.7721302665       15.1209903204
  H         5.3006758693        3.8367538490       14.9005448558
  H         6.8791779777        3.9109252317       14.5414753932
  H         2.7682541080        7.6084671668       14.8552310410
  H         3.5300025967        8.5711184187       15.7361387476
  H         0.2327108904        7.7803505642       13.8716391580
  H         5.1650695894       12.3309022857       11.5058901499
  H         4.1273716118       13.0971812508       10.6188993625
  H         7.2172869970       15.3511392964        9.9624342457
  H         6.0761870712       14.3269954611       10.2303500483
  H         6.9019887692       13.6265312394        8.3331131170
  H         6.7045663627       13.0405515590        6.9222751159
  H         3.4356986710       16.1781393398       11.6968645253
  H         3.8280731524       14.6972802666       11.9261284329
  H        10.0774159760       11.5507154063        6.8054838623
  H         8.9987444860       12.6211467055        7.1304479982
  H        10.9133123732        9.0992023922        6.5946185138
  H         9.4198347051        9.2307733584        6.3499778475
  H        12.7307180543        8.3305089957        7.4335044322
  H        11.5960012252        7.6161324356        8.0490802056
  H         0.8195398694       13.7400047728        9.9627217815
  H         2.0523788513       14.6036460221       10.3489788182
  H         0.0335433680       12.1415098013       11.4887386819
  H        -1.0579520450       13.1906279381       11.4852905885
  H         9.8328430519        6.6455911514       10.5311031462
  H        11.1303510032        5.8654948483       10.7992481027
  H         8.3617799098        6.4702912517        7.6519620640
  H         8.7877332499        5.5986478413        8.8416143928
  H         2.3273962136        7.2305957452        9.7400180689
  H         2.3083704465        8.6066391340        9.0311922880
  H        -0.0660228395        7.0339360046       10.3565058026
  H         4.1827674096       10.8116766369        8.7990537812
  H         5.5852293192       11.3070416255        8.3793376230
  H         9.0559155151        4.4135013101       12.1241745733
  H         9.2341303965        4.7408983733       13.6125282381
  H        10.2400488012        6.5033364024       13.0266500305
  H         0.6793600056        6.6297737214       11.8731441745
  H         1.6626121821        8.5873723959       13.3997271689
     120
 i =       15, time =       30.000, E =      -698.2076956092
  C         4.8950344022        8.2744717934       11.2823300296
  N         6.3418546252        7.9058737043       11.0852290152
  C         6.6771377013        6.7579308422       11.9942715120
  C         5.3147179210        6.0517017846       12.1453625002
  C         4.2904084296        7.1872750807       12.1763814986
 Cu         7.3960808004        9.5582704735       11.1216613492
  O         8.4133640091        9.3029742189       13.3146814589
  C         4.7081715169        9.6925452255       11.7473083793
  O         5.7351917461       10.4888555213       11.7275464892
  N         8.3796069969       11.1942039497       10.4915486076
  C         8.5076626294       12.3264725751       11.4736609472
  C         9.9348205287       12.8590638765       11.3354327902
  C        10.7378393185       11.5948927322       11.0294915617
  C         9.7884530455       10.8319689294       10.0703850010
  C        10.0209230954        9.3300928530       10.0869407125
  O        11.1610908434        8.8531725794        9.8340191164
  O         9.0491272128        8.5515811822       10.3982425395
  O         3.4827042972        9.9948141448       11.9655375001
  O         7.1674332981        8.8801336336       15.5573982071
  O         6.5758702632        6.4339248318       16.4543192142
  O        13.7272153967        9.7441824445        9.2920354891
  O         1.9201265117       10.9258159299        9.7762635555
  O        10.3959587680        7.3484950849       13.5236697615
  O         1.4237727773       11.6368731240       12.9975187445
  O         6.1519837660       11.5043651512       16.0177826382
  O        12.5100690176        7.4160086316       11.7277499729
  O         6.1667307411        4.0149185452       15.2042395042
  O         9.1275431956       11.6149686513       14.7934488924
  O         3.9973165647        9.8483963423       16.9516310734
  O         3.6836210208        7.8063236472       15.1323731899
  O         1.1885265721        7.7938365474       13.7432796797
  O         5.1090343723       10.5561431806        8.7971823335
  O         4.8829088431       13.2526143609       11.2189366367
  O         6.5156521686       14.8669498300        9.5289972114
  O         7.0190870440       12.8141113263        7.8087229101
  O         3.0722074270       15.3291765522       11.9615822242
  O         9.9359117944       12.4296859605        7.2413241439
  O        10.2332092260        9.6731417138        6.1530173598
  O        12.0534773268        7.6535169387        7.2509051001
  O         1.7540009788       13.9160381226        9.7079523864
  O        -0.6074213662       12.5897950001       10.8673956663
  O         0.9649452896        6.7892382390       10.9205594194
  O         2.8307951435        7.8017356446        9.1279243910
  O        10.1887814537        5.7287048176       10.5642240037
  O         8.0086718665        5.9103949532        8.3675220741
  O         8.6445553373        4.2696585315       13.0088695598
  H         7.4495065442        6.1287276371       11.5303804429
  H         7.0611655990        7.1444007978       12.9521096403
  H         4.3950756776        8.2243838158       10.2967349428
  H         4.1246574294        7.5229889467       13.1986762308
  H         3.3543803969        6.9176337114       11.6866963036
  H         5.2569849482        5.4777959485       13.0748259635
  H         5.1528970405        5.3658545855       11.2959397773
  H         7.7293792467       13.0762217763       11.2812988861
  H         8.3399097561       11.9463592922       12.4858762488
  H        10.0145752792       13.5597146688       10.4885839090
  H        10.2622666911       13.3655781518       12.2510650824
  H        11.7008923358       11.8142326661       10.5537376645
  H        10.9332409417       11.0078414470       11.9388269356
  H         9.9498692705       11.2187600956        9.0451786639
  H         7.8680770292       11.5247490753        9.6613825759
  H         6.4756017210        7.5767200446       10.1179013379
  H         7.8546109520        9.1460272698       14.1329897099
  H         9.1027456642        8.6512233807       13.4134877394
  H         6.9234539994        7.9871596041       15.9149911162
  H         6.7802323298        9.6506365016       16.0021478755
  H         6.9631064317        6.1529497381       17.3252922321
  H         6.3152040474        5.5198188516       16.1948282003
  H        13.4449033525        7.6114567437       11.5369369240
  H        12.0299450336        8.0091330405       11.0845755344
  H         2.4657548634       10.6771562295       10.5550752942
  H         1.9863066397       11.9003485456        9.7351515370
  H        11.2839219640        7.6948094069       13.2794561551
  H         5.2565457750       11.2926856604       16.3309522333
  H         6.6643023431       11.5836350578       16.8420069118
  H         2.2467170022       11.2390104168       12.7213428516
  H         1.6896648771       12.4288960140       13.5078463708
  H        12.7812032329        9.9839017263        9.2986427549
  H        14.1974291609       10.5712842627        9.4790818803
  H         3.4919251506       10.1015707651       17.7660364054
  H         4.4910284210        9.0151645579       17.0514910907
  H         8.9637029996       10.9516271818       14.0998983147
  H         8.2296464989       11.7957830460       15.1176555215
  H         5.2449881235        3.8312518624       14.9290098200
  H         6.8886516943        3.9596417437       14.5692931508
  H         2.7543391427        7.6491735583       14.8852798751
  H         3.5383224338        8.5758102124       15.7142992928
  H         0.2089469542        7.7299617470       13.7728717005
  H         5.1643702038       12.3425766212       11.5008228545
  H         4.1292186175       13.0951856707       10.6170799903
  H         7.2356878495       15.3619608900        9.9700688647
  H         6.0714517003       14.3333659574       10.2378196758
  H         6.8845212701       13.6349390469        8.3459619399
  H         6.7202647855       13.0529954253        6.9149859261
  H         3.4380462942       16.1999464860       11.7059294570
  H         3.8302670198       14.7011751102       11.9154866425
  H        10.0609673646       11.5752442571        6.8136017169
  H         9.0050076946       12.6267873119        7.1527972711
  H        10.9119347280        9.0805945199        6.5676923688
  H         9.3851204283        9.1938907881        6.3302938141
  H        12.7393417211        8.3051368867        7.4076723821
  H        11.5766060684        7.6499198128        8.1192117966
  H         0.8336989696       13.7030520796        9.9960259225
  H         2.0401580836       14.5867511956       10.3687406368
  H         0.0415035862       12.1657245281       11.4963885476
  H        -1.0543749448       13.2031031560       11.4866723332
  H         9.8270171345        6.6508987232       10.5350631547
  H        11.1299926361        5.8789230575       10.7896337189
  H         8.3612915554        6.4469969712        7.6476540136
  H         8.7914751500        5.6004227502        8.8542049794
  H         2.3253675352        7.2421074369        9.7372972099
  H         2.2799977925        8.5910725180        9.0097087148
  H        -0.0134805713        6.9681628682       10.4329804774
  H         4.1705361395       10.8103875295        8.8065217454
  H         5.5698067086       11.3018668963        8.3655149221
  H         9.0570527949        4.4375699954       12.1355186290
  H         9.2483050288        4.7136267266       13.6347473903
  H        10.2494654406        6.4946385349       13.0541258703
  H         0.6652928169        6.5982461215       11.9248877854
  H         1.6760090620        8.5819983627       13.3453565545
     120
 i =       16, time =       32.000, E =      -698.1979612122
  C         4.8963368051        8.2654473597       11.2838892624
  N         6.3491902579        7.9120874491       11.0919091750
  C         6.6830368722        6.7596245026       11.9989680495
  C         5.3155946899        6.0506970553       12.1394790911
  C         4.2876552961        7.1803057169       12.1774938666
 Cu         7.3965925710        9.5576101537       11.1219259103
  O         8.4146088978        9.3064232827       13.3175993898
  C         4.7207173920        9.6938582771       11.7652357446
  O         5.7351617788       10.4951386473       11.7366236241
  N         8.3858621036       11.1953798633       10.4934072639
  C         8.5085100893       12.3300913745       11.4781152001
  C         9.9310514773       12.8617843747       11.3356167514
  C        10.7356086196       11.5959539268       11.0295736999
  C         9.7944152930       10.8231081038       10.0729110315
  C        10.0238524475        9.3278611712       10.0838372708
  O        11.1695133317        8.8564568260        9.8358052623
  O         9.0413822400        8.5550694825       10.3973082092
  O         3.4909793328        9.9988526183       11.9698638521
  O         7.1660125481        8.8772545982       15.5573662991
  O         6.5721529498        6.4340940332       16.4578227565
  O        13.7325114869        9.7473269100        9.2911904754
  O         1.9249110591       10.9272698617        9.7633183359
  O        10.3971051830        7.3411437024       13.5181935215
  O         1.4201833044       11.6377376854       12.9977608252
  O         6.1500783786       11.5100825598       16.0202350353
  O        12.5076748192        7.4130022332       11.7287961858
  O         6.1710248940        4.0153370869       15.2012819520
  O         9.1239958063       11.6203251962       14.7886754356
  O         3.9976834301        9.8478568499       16.9539979657
  O         3.6923588463        7.8007717097       15.1515526543
  O         1.1781312237        7.8007655934       13.7429392557
  O         5.1125004862       10.5557016601        8.7875551977
  O         4.8852762933       13.2489276655       11.2185149099
  O         6.5154338053       14.8672509060        9.5286748957
  O         7.0141830017       12.8155583367        7.8094584077
  O         3.0753542977       15.3260987959       11.9608618007
  O         9.9363406690       12.4306861530        7.2408005902
  O        10.2371607077        9.6737555171        6.1574141830
  O        12.0531719144        7.6600364577        7.2533786699
  O         1.7523048292       13.9125605998        9.7104903636
  O        -0.6091018408       12.5863521073       10.8679841803
  O         0.9362775195        6.7925144133       10.9195539682
  O         2.8090413617        7.7997566492        9.0938182440
  O        10.1847693371        5.7341043371       10.5698710460
  O         8.0107054010        5.9116884798        8.3720375293
  O         8.6419473172        4.2693974833       13.0117004453
  H         7.4478920525        6.1333442513       11.5223855629
  H         7.0671974805        7.1394717718       12.9605464643
  H         4.4039919957        8.2137870003       10.2931963387
  H         4.1449935883        7.5280841069       13.2008168407
  H         3.3463037623        6.8782195291       11.7123957120
  H         5.2558536508        5.4634516706       13.0618554888
  H         5.1584877143        5.3750113859       11.2810797634
  H         7.7223845855       13.0697952162       11.2828682480
  H         8.3359766707       11.9523501314       12.4909295589
  H        10.0106002126       13.5599949786       10.4873742234
  H        10.2627481333       13.3654369381       12.2516954051
  H        11.6971465022       11.8156077716       10.5513699183
  H        10.9358340064       11.0197602460       11.9450523154
  H         9.9465585830       11.2109109205        9.0437881256
  H         7.8793126170       11.5196900918        9.6538110667
  H         6.4927022635        7.6036051559       10.1182613639
  H         7.8639663687        9.1868962392       14.1435904295
  H         9.0465516914        8.5460349821       13.3444338186
  H         6.9012380614        7.9857147310       15.9084710375
  H         6.7936426898        9.6567061338       16.0250013180
  H         6.9946902641        6.1392910018       17.3257146615
  H         6.3349938289        5.5195587406       16.1723088680
  H        13.4444129510        7.6147957564       11.5236883568
  H        12.0330689786        7.9832383958       11.0880491282
  H         2.4660913971       10.6674464620       10.5497505055
  H         1.9668206471       11.9096526851        9.7578180581
  H        11.2707885503        7.6921975150       13.2572976024
  H         5.2496401828       11.2810873488       16.3359327230
  H         6.6628126646       11.6099454735       16.8504967553
  H         2.2243539506       11.2478156056       12.7111998431
  H         1.6964517350       12.4544822511       13.4849492039
  H        12.7719134763        9.9727723460        9.3095902093
  H        14.1956553339       10.5718424316        9.4165964380
  H         3.4763140162       10.0992225826       17.7812724281
  H         4.4700772921        9.0340146426       17.0541766038
  H         8.9626760302       10.9455498037       14.1005646136
  H         8.2289987010       11.8218337411       15.1142945878
  H         5.2269151634        3.8234318808       14.9306248107
  H         6.8862103300        3.9988084243       14.5536211358
  H         2.7287731464        7.6704541832       14.9038200128
  H         3.5527936693        8.5896306434       15.6858128172
  H         0.2143200901        7.7277758496       13.6630794500
  H         5.1643133991       12.3487721246       11.4970537911
  H         4.1308389898       13.0892142587       10.6126711192
  H         7.2448894612       15.3662840607        9.9720263263
  H         6.0621605868       14.3411758537       10.2443158134
  H         6.8652088320       13.6540123999        8.3670405478
  H         6.7327774048       13.0653378356        6.9072184998
  H         3.4386863495       16.2101007227       11.7194132185
  H         3.8321501729       14.7076390014       11.9070540235
  H        10.0497773645       11.5673013164        6.8014415569
  H         8.9701803950       12.6387824095        7.1781431711
  H        10.9070197020        9.0576238161        6.5318674474
  H         9.3773706795        9.1729336535        6.3027932490
  H        12.7818146749        8.2988907092        7.3910507841
  H        11.5708427754        7.6842118178        8.1777735848
  H         0.8504669762       13.6591049840       10.0264036861
  H         2.0332758064       14.5652636580       10.3905816106
  H         0.0446160611       12.1869262586       11.4853056682
  H        -1.0553446027       13.2129873588       11.4756481327
  H         9.8216567214        6.6539291923       10.5387204104
  H        11.1312496071        5.8925776410       10.7766706494
  H         8.3674008082        6.4286869244        7.6348761821
  H         8.8051221289        5.6012559937        8.8697264891
  H         2.3087409725        7.2508869725        9.7451080634
  H         2.2479721312        8.5865949503        8.9905735843
  H         0.1804642197        6.8763118786       10.5773031237
  H         4.1470585795       10.8066726757        8.8134737577
  H         5.5556279421       11.2991848034        8.3517365187
  H         9.0571636416        4.4632079297       12.1469061358
  H         9.2585963095        4.6805631327       13.6549981578
  H        10.2773616479        6.5176293715       13.0808738393
  H         0.6966459335        6.5945500948       11.8677194568
  H         1.6218945473        8.5483131715       13.2962981598
     120
 i =       17, time =       34.000, E =      -698.2310617216
  C         4.8995932616        8.2565447184       11.2851082107
  N         6.3563725433        7.9174175836       11.0983999284
  C         6.6871694974        6.7612961177       12.0029670651
  C         5.3176703610        6.0490187386       12.1341258792
  C         4.2855320073        7.1731037665       12.1769545538
 Cu         7.3974173644        9.5570365659       11.1223000962
  O         8.4160930048        9.3099010073       13.3188777880
  C         4.7282891829        9.6939982967       11.7805186100
  O         5.7338478591       10.5015696285       11.7466714881
  N         8.3930293988       11.1967976652       10.4950029608
  C         8.5084449725       12.3339171009       11.4824447644
  C         9.9272965063       12.8644843658       11.3357142101
  C        10.7331278786       11.5969685291       11.0293258737
  C         9.8005307483       10.8149277519       10.0750045320
  C        10.0257206438        9.3240973649       10.0819535254
  O        11.1784124242        8.8606840687        9.8369347299
  O         9.0336926117        8.5593293167       10.3960113012
  O         3.5023249197       10.0040722283       11.9748307467
  O         7.1648627686        8.8746968218       15.5577728265
  O         6.5702759054        6.4317433133       16.4666282882
  O        13.7360005854        9.7489761119        9.2896344768
  O         1.9308473038       10.9289251020        9.7504475406
  O        10.3973711978        7.3374578088       13.5164811068
  O         1.4116219998       11.6434444973       13.0003741962
  O         6.1489495785       11.5154854025       16.0241442315
  O        12.5070692904        7.4089799349       11.7303155450
  O         6.1718212121        4.0157594202       15.2017586754
  O         9.1206908130       11.6273992055       14.7844688916
  O         3.9945690876        9.8530218832       16.9580646258
  O         3.6975021115        7.7936578620       15.1701439960
  O         1.1692965854        7.8052175824       13.7443197748
  O         5.1134964331       10.5550417196        8.7784657486
  O         4.8869705164       13.2462712157       11.2173824949
  O         6.5165805249       14.8681829849        9.5294565249
  O         7.0085893784       12.8186784929        7.8100488700
  O         3.0781198235       15.3250674032       11.9596775935
  O         9.9352879040       12.4328529578        7.2405940092
  O        10.2374171711        9.6733390791        6.1619022521
  O        12.0495508758        7.6669468790        7.2602211881
  O         1.7499418708       13.9093417800        9.7134121142
  O        -0.6112346207       12.5842430429       10.8696551065
  O         0.9298969081        6.7913589971       10.9333628155
  O         2.7872089754        7.7965083719        9.0599284776
  O        10.1803617602        5.7400738236       10.5756048462
  O         8.0134672820        5.9121177235        8.3774527685
  O         8.6403739683        4.2690591915       13.0154153175
  H         7.4441420062        6.1431070695       11.5182544418
  H         7.0667002529        7.1334121309       12.9613952384
  H         4.4154351573        8.2123202063       10.2940872722
  H         4.1616966022        7.5357292933       13.2039303046
  H         3.3303051510        6.8348068544       11.7516122440
  H         5.2592773971        5.4424999987       13.0497578649
  H         5.1644796364        5.3873997272       11.2686396565
  H         7.7175336777       13.0631344337       11.2812786543
  H         8.3343825902       11.9557771329       12.4958241690
  H        10.0059795889       13.5606910593       10.4873810763
  H        10.2639803058       13.3661915751       12.2531697193
  H        11.6939052765       11.8160685065       10.5480005452
  H        10.9358479596       11.0316565372       11.9515732940
  H         9.9445682578       11.1997612660        9.0477617142
  H         7.8943882173       11.5134456178        9.6530784305
  H         6.5082821065        7.6274840006       10.1233127063
  H         7.8691365231        9.2209501335       14.1609896718
  H         8.9986831660        8.4462987355       13.2763518624
  H         6.8745232795        8.0005386382       15.9043687514
  H         6.8014592547        9.6469676277       16.0387550484
  H         7.0121930288        6.1675930957       17.2858754474
  H         6.3402351611        5.5193375031       16.1080417981
  H        13.4328980868        7.6151743927       11.5143839907
  H        12.0241390715        7.9708925021       11.0723282655
  H         2.4598685888       10.6553278280       10.5381040525
  H         1.9434217487       11.9176973627        9.7772182765
  H        11.2632586175        7.6747876397       13.2229436820
  H         5.2416027260       11.2625636853       16.3367909904
  H         6.6531370797       11.6432502597       16.8506836295
  H         2.2862157690       11.2130751227       12.6714575816
  H         1.6947888106       12.4518118671       13.4459420255
  H        12.7754196297        9.9494132726        9.3280038815
  H        14.2159523377       10.6053816078        9.3571878492
  H         3.4993211300       10.0606911473       17.7501309658
  H         4.4772718702        9.0027779235       17.0913591572
  H         8.9627354790       10.9181787858       14.1027212201
  H         8.2284245359       11.8473797375       15.1076847185
  H         5.2800826358        3.8222024003       14.9140113339
  H         6.8682887237        4.0281747324       14.4944765477
  H         2.7379724800        7.6755879886       14.9204683330
  H         3.5749274132        8.6334385599       15.6663185657
  H         0.2260734642        7.7619017120       13.5459539311
  H         5.1701698765       12.3340369962       11.4999808555
  H         4.1370194193       13.0805605128       10.6091462351
  H         7.2324077694       15.3547874250        9.9606813303
  H         6.0523429195       14.3532713432       10.2450145378
  H         6.8502032833       13.6534657845        8.3751714609
  H         6.7441939398       13.0760283749        6.9080195294
  H         3.4325653070       16.1964990146       11.7399125200
  H         3.8427216008       14.7095923017       11.9007241369
  H        10.0386566977       11.5459057179        6.7789644708
  H         8.9556781366       12.6413582492        7.2106927328
  H        10.9102862022        9.0232005587        6.4955243007
  H         9.4171362683        9.1814928420        6.2648528769
  H        12.8280262232        8.2877647912        7.3812216544
  H        11.6130323178        7.7216564224        8.1630309767
  H         0.8674557539       13.6104775635       10.0503140752
  H         2.0340772121       14.5419031606       10.4138072556
  H         0.0557091887       12.1935401851       11.4721747229
  H        -1.0597614448       13.2182717286       11.4514883139
  H         9.8147386189        6.6571375225       10.5418827092
  H        11.1302454149        5.9042468229       10.7600666681
  H         8.3782699836        6.4111356648        7.6191569843
  H         8.8079243158        5.6098437909        8.8741485007
  H         2.2964878118        7.2734728514        9.7413899386
  H         2.2157375779        8.5920172644        8.9720641565
  H        -0.0166397045        6.8320648232       10.5182964625
  H         4.1544618109       10.7903293726        8.8185179199
  H         5.5491447893       11.3112853657        8.3309212589
  H         9.0574095731        4.4907676081       12.1548273144
  H         9.2593970952        4.6380779770       13.6670475481
  H        10.3079653674        6.4896636578       13.0661415279
  H         0.7662995188        6.6017047959       11.7794861544
  H         1.5348642439        8.5205324620       13.2330734925
     120
 i =       18, time =       36.000, E =      -698.2198921762
  C         4.9044573586        8.2486855521       11.2862872877
  N         6.3629246709        7.9217191637       11.1050646413
  C         6.6887981830        6.7629218510       12.0056625303
  C         5.3212850489        6.0465278435       12.1298895715
  C         4.2840493379        7.1656145823       12.1756850462
 Cu         7.3985768298        9.5566820343       11.1228261500
  O         8.4197107433        9.3099848482       13.3184094143
  C         4.7309789786        9.6927272535       11.7923736481
  O         5.7316692599       10.5081066196       11.7575562923
  N         8.4010655093       11.1979825292       10.4967417329
  C         8.5074855657       12.3373616549       11.4863932517
  C         9.9238768106       12.8671451434       11.3358481585
  C        10.7307761774       11.5980116156       11.0288704331
  C         9.8063184044       10.8080806756       10.0771013813
  C        10.0266529105        9.3188773475       10.0816091729
  O        11.1870524367        8.8657696363        9.8375605903
  O         9.0268661515        8.5641550425       10.3941745904
  O         3.5161551958       10.0102390232       11.9805496520
  O         7.1641656181        8.8733418236       15.5584303095
  O         6.5678286493        6.4271109833       16.4756474149
  O        13.7403375574        9.7517274331        9.2877411966
  O         1.9379915232       10.9312872585        9.7378725074
  O        10.3961353452        7.3340301444       13.5166359539
  O         1.4057369600       11.6472355674       13.0006029293
  O         6.1472794383       11.5202585413       16.0294069143
  O        12.5069327152        7.4044393746       11.7315335544
  O         6.1761491466        4.0169852092       15.2038160005
  O         9.1175168943       11.6349252295       14.7796387173
  O         3.9936956105        9.8575755891       16.9603166385
  O         3.6991720316        7.7871102496       15.1897816298
  O         1.1603708442        7.8065314047       13.7479189718
  O         5.1136212609       10.5548978849        8.7690954769
  O         4.8884231512       13.2434239052       11.2159450143
  O         6.5172233255       14.8684994299        9.5302225237
  O         7.0025290498       12.8234507601        7.8109238450
  O         3.0801304540       15.3236623800       11.9585701465
  O         9.9320747250       12.4336993122        7.2393947092
  O        10.2387303111        9.6732975499        6.1661909163
  O        12.0463875792        7.6760265444        7.2689974303
  O         1.7468689981       13.9062253223        9.7170920355
  O        -0.6135041302       12.5829127404       10.8709924614
  O         0.9196803590        6.7927302567       10.9305250636
  O         2.7638159027        7.7931187429        9.0261879867
  O        10.1755518875        5.7463814922       10.5815298321
  O         8.0171608251        5.9124201070        8.3828022350
  O         8.6392444768        4.2682910466       13.0190196972
  H         7.4445285684        6.1525027068       11.5160949044
  H         7.0623967778        7.1290331588       12.9619349246
  H         4.4269166843        8.2207485417       10.2957752497
  H         4.1741286087        7.5414907959       13.2036673256
  H         3.3149422459        6.7965076880       11.8010800971
  H         5.2666918965        5.4191782479       13.0343324689
  H         5.1706681012        5.4000756306       11.2553406699
  H         7.7133572657       13.0591769448       11.2761990709
  H         8.3359149699       11.9566313666       12.4995909318
  H        10.0007232911       13.5631135580       10.4877630886
  H        10.2654481446       13.3671542598       12.2533516039
  H        11.6909881951       11.8161312376       10.5448466724
  H        10.9332355101       11.0423139582       11.9570236248
  H         9.9464286840       11.1874774937        9.0525360435
  H         7.9086931131       11.5092996265        9.6551220118
  H         6.5225027536        7.6437435322       10.1296103942
  H         7.8783687103        9.2394855596       14.1746001191
  H         8.9238037046        8.4152445021       13.2225294990
  H         6.8419600251        8.0126421585       15.9064309533
  H         6.8034559137        9.6277868970       16.0438409515
  H         7.0404142808        6.2078164760       17.2598810329
  H         6.3422104389        5.5449595500       16.0284684538
  H        13.4242271945        7.6150601763       11.5083839916
  H        12.0096071527        7.9635124248       11.0490639158
  H         2.4482210817       10.6421614232       10.5209909130
  H         1.9193179436       11.9141455427        9.7922020014
  H        11.2682957052        7.6544180204       13.1787198078
  H         5.2504886517       11.2428409823       16.3294976722
  H         6.6379942378       11.6833339750       16.8493768884
  H         2.3025338033       11.1994155302       12.6522885738
  H         1.6997634513       12.4600726797       13.4140432307
  H        12.7840882440        9.9218173769        9.3535915302
  H        14.2244788239       10.6218375860        9.2955814180
  H         3.5070194621       10.0169238933       17.7486108831
  H         4.4752061570        8.9893974259       17.1433897684
  H         8.9674240789       10.8928685183       14.1281283037
  H         8.2281147201       11.8696494718       15.0954886826
  H         5.3215542421        3.8137692564       14.8642339489
  H         6.8081415922        4.0498232903       14.4349913339
  H         2.7759906117        7.6649611575       14.9350785415
  H         3.6082003436        8.6757440499       15.6355166366
  H         0.2272602059        7.8084457571       13.4320230601
  H         5.1763527428       12.3178961111       11.5039040625
  H         4.1459517811       13.0693030226       10.6049764343
  H         7.2277175684       15.3476716940        9.9534038453
  H         6.0420859681       14.3682615685       10.2401454324
  H         6.8409237511       13.6314588145        8.3682707403
  H         6.7528963862       13.0866295285        6.9121132936
  H         3.4316682221       16.1928676177       11.7584130267
  H         3.8547587606       14.7105070133       11.8976637204
  H        10.0214829038       11.5538223773        6.7696091871
  H         8.9781514466       12.6296407824        7.2486319187
  H        10.9154530256        8.9913326410        6.4556782644
  H         9.4358743315        9.1837956286        6.2254527077
  H        12.8456457864        8.2478668906        7.3707360481
  H        11.6754014675        7.7601762976        8.1188936691
  H         0.8843513537       13.5623410091       10.0655698982
  H         2.0414059074       14.5161800164       10.4357019177
  H         0.0754335085       12.1848534351       11.4668150674
  H        -1.0721745102       13.2279767599       11.4278196981
  H         9.8049482988        6.6629570371       10.5441208445
  H        11.1273754949        5.9131128388       10.7404725432
  H         8.3860381486        6.3852063068        7.6142814129
  H         8.8039457722        5.6235320697        8.8708247198
  H         2.2904591406        7.3067466594        9.7235396126
  H         2.1970211284        8.5924561619        8.9533400480
  H        -0.1226212169        6.7848516110       10.4880510821
  H         4.1777081854       10.7667552000        8.8209377597
  H         5.5401319601       11.3215374540        8.3132795596
  H         9.0551108213        4.5185575067       12.1633830222
  H         9.2621479533        4.5935511188       13.6831316816
  H        10.3412234614        6.4519082004       13.0367644669
  H         0.8074648272        6.5585409869       11.9261760935
  H         1.4614276351        8.5322488553       13.1382717175
     120
 i =       19, time =       38.000, E =      -698.2246350239
  C         4.9103811351        8.2426535172       11.2876612020
  N         6.3683897108        7.9248285654       11.1120453379
  C         6.6877324472        6.7643507034       12.0066287615
  C         5.3265426331        6.0431590141       12.1268641700
  C         4.2833530174        7.1577732076       12.1747076481
 Cu         7.4000733984        9.5566760164       11.1235271357
  O         8.4242351443        9.3071771153       13.3164320764
  C         4.7299607605        9.6900220248       11.8003301649
  O         5.7289639876       10.5145696178       11.7692704889
  N         8.4098400103       11.1985279520       10.4990438090
  C         8.5057527246       12.3400170133       11.4896866721
  C         9.9210306367       12.8697620903       11.3360068964
  C        10.7288791244       11.5991929215       11.0283234324
  C         9.8114047427       10.8029592147       10.0796714787
  C        10.0271635907        9.3126719240       10.0829076245
  O        11.1947060178        8.8716020377        9.8379168475
  O         9.0213434795        8.5691135278       10.3917332726
  O         3.5314125440       10.0171777582       11.9871692143
  O         7.1642600279        8.8723313638       15.5589102895
  O         6.5626381127        6.4218229881       16.4808988911
  O        13.7473805734        9.7560773426        9.2854134503
  O         1.9459350934       10.9339524609        9.7250373026
  O        10.3947466837        7.3270491489       13.5156224809
  O         1.4042009749       11.6471650898       12.9971474809
  O         6.1452945465       11.5245329793       16.0350692548
  O        12.5056146892        7.4003738766       11.7311055745
  O         6.1857193789        4.0192554243       15.2060294510
  O         9.1147408679       11.6424887761       14.7741107526
  O         3.9974795040        9.8585583230       16.9600946794
  O         3.7009361100        7.7831304160       15.2113278977
  O         1.1499355520        7.8093928816       13.7487347151
  O         5.1163651743       10.5551925620        8.7585993485
  O         4.8901734397       13.2391605115       11.2147291192
  O         6.5165371749       14.8678365394        9.5299283539
  O         6.9966581826       12.8278091101        7.8114310932
  O         3.0816281842       15.3205479944       11.9577354337
  O         9.9293649780       12.4327554081        7.2373786284
  O        10.2440679419        9.6741109989        6.1704088230
  O        12.0467043487        7.6862017536        7.2719141899
  O         1.7432349911       13.9030382772        9.7217873960
  O        -0.6147016283       12.5814078800       10.8720332979
  O         0.8991027679        6.7923623692       10.9278237208
  O         2.7395490557        7.7907753900        8.9922838375
  O        10.1699922651        5.7530015420       10.5877451633
  O         8.0204745196        5.9129397226        8.3876074518
  O         8.6381611644        4.2669448168       13.0219128153
  H         7.4521040146        6.1583957410       11.5155401021
  H         7.0570266897        7.1283194822       12.9688644522
  H         4.4364933206        8.2373923090       10.2940445003
  H         4.1835281386        7.5423560095       13.1981945883
  H         3.3055910377        6.7702706454       11.8533172632
  H         5.2770509566        5.3966914108       13.0143626428
  H         5.1769584596        5.4107703665       11.2390310928
  H         7.7093679090       13.0588851951       11.2684662369
  H         8.3402891573       11.9554454546       12.5018876194
  H         9.9949259188       13.5677992179       10.4882049461
  H        10.2668771155       13.3680901595       12.2512648759
  H        11.6883351302       11.8161790711       10.5432393145
  H        10.9285145477       11.0504788298       11.9605588160
  H         9.9539013594       11.1762135782        9.0532012938
  H         7.9173200375       11.5100989565        9.6546492279
  H         6.5351639580        7.6495541921       10.1345511897
  H         7.8958458233        9.2379175579       14.1747458027
  H         8.8357610754        8.4488200503       13.1907911494
  H         6.8061842211        8.0132316164       15.9125076863
  H         6.7936068995        9.6214862044       16.0500099461
  H         7.1019680116        6.2306488007       17.2846851481
  H         6.3510911058        5.5998756868       15.9623222989
  H        13.4295361506        7.6170962701       11.5044466952
  H        12.0038462577        7.9454730037       11.0390422748
  H         2.4385585319       10.6264158963       10.5091344839
  H         1.8981589365       11.9056539604        9.8022983041
  H        11.2680446515        7.6328421357       13.1365032348
  H         5.2667622232       11.2213763859       16.3193179741
  H         6.6228577643       11.7309105533       16.8573319665
  H         2.2455691584       11.2215416901       12.6664224762
  H         1.7162677518       12.4932926028       13.3960734619
  H        12.7835493554        9.8985176405        9.3860242612
  H        14.2068794033       10.6040261977        9.2342777413
  H         3.4716435790        9.9863778410       17.8067271873
  H         4.4521379969        9.0212958750       17.1897398523
  H         8.9771681422       10.8762704111       14.1779164261
  H         8.2249345513       11.8876653846       15.0781310946
  H         5.3076624176        3.7915750065       14.7856841016
  H         6.7252704274        4.0668031135       14.3918041754
  H         2.7902627795        7.6366475995       14.9370901636
  H         3.6499950559        8.6913309998       15.5828312952
  H         0.2330321936        7.8457816988       13.3476605082
  H         5.1774035973       12.3197542339       11.5032821698
  H         4.1535768427       13.0553911341       10.5969027598
  H         7.2469740871       15.3562156791        9.9607822718
  H         6.0286942012       14.3814956360       10.2364437221
  H         6.8325696538       13.6157438002        8.3650735872
  H         6.7571941012       13.0991924035        6.9103051700
  H         3.4404729102       16.2134634575       11.7715521453
  H         3.8594035212       14.7157273314       11.8986161379
  H        10.0016992586       11.5869598686        6.7729906330
  H         8.9919919055       12.6153751799        7.2896418775
  H        10.9129867392        8.9762753065        6.4109058075
  H         9.3955165672        9.1583792211        6.1861303181
  H        12.8541559504        8.1946052842        7.3542363921
  H        11.6906038130        7.8048407504        8.1735948296
  H         0.8998863755       13.5207549087       10.0721464904
  H         2.0522220025       14.4874412098       10.4538483658
  H         0.0822195434       12.1752958456       11.4622578301
  H        -1.0890945808       13.2422166260       11.4119600453
  H         9.7940444725        6.6688102346       10.5457418299
  H        11.1259443558        5.9197851616       10.7192919523
  H         8.3903002708        6.3553202271        7.6139746226
  H         8.8134476735        5.6323356237        8.8756745602
  H         2.2777636471        7.3297139477        9.7126567313
  H         2.1926161858        8.5909592220        8.9301479707
  H        -0.0664142821        6.7353908234       10.5332709274
  H         4.1681080364       10.7484564794        8.8223561625
  H         5.5224984379       11.3186391304        8.3059434320
  H         9.0496820984        4.5454615457       12.1764934397
  H         9.2729305987        4.5505411821       13.7087503938
  H        10.3739155252        6.4617560508       13.0292946105
  H         0.8546326886        6.5339445099       11.9966591549
  H         1.4084081729        8.5294162929       13.0645528061
     120
 i =       20, time =       40.000, E =      -698.1990551326
  C         4.9165477023        8.2390146931       11.2890229226
  N         6.3724735913        7.9264659837       11.1189160315
  C         6.6848808951        6.7653592826       12.0062038808
  C         5.3332327082        6.0388821222       12.1242466031
  C         4.2840782414        7.1496184974       12.1746488244
 Cu         7.4018707901        9.5571356039       11.1244105520
  O         8.4264798789        9.3071869496       13.3136308298
  C         4.7270641612        9.6859887336       11.8042204465
  O         5.7261081540       10.5205908500       11.7818750776
  N         8.4186969258       11.1983916900       10.5016118846
  C         8.5034093945       12.3417622639       11.4920120199
  C         9.9188612532       12.8723370056       11.3359432598
  C        10.7276240704       11.6006415199       11.0278054202
  C         9.8156583751       10.7998217553       10.0827205149
  C        10.0275901361        9.3063817289       10.0858060714
  O        11.2009495887        8.8778771664        9.8381158368
  O         9.0173355271        8.5736355112       10.3886935781
  O         3.5465582492       10.0248239648       11.9948228316
  O         7.1643879009        8.8708385658       15.5600376676
  O         6.5575906530        6.4177062867       16.4874465132
  O        13.7550113760        9.7589600744        9.2828766633
  O         1.9545898614       10.9358717903        9.7115306352
  O        10.3949398762        7.3177454444       13.5130239346
  O         1.4043583281       11.6481487407       12.9929838542
  O         6.1446706765       11.5289727778       16.0409727105
  O        12.5040234081        7.3970907325       11.7286549474
  O         6.1926477785        4.0206139523       15.2054256211
  O         9.1126717727       11.6511156767       14.7690400893
  O         4.0003251210        9.8593651163       16.9641465067
  O         3.7036599803        7.7800927154       15.2333945447
  O         1.1367101285        7.8161737286       13.7430641465
  O         5.1199987172       10.5549846714        8.7474752124
  O         4.8918042437       13.2338658805       11.2134064277
  O         6.5167355587       14.8678792029        9.5294623086
  O         6.9914229278       12.8302075660        7.8103308476
  O         3.0832851595       15.3182107276       11.9567474872
  O         9.9287145013       12.4326651723        7.2361231056
  O        10.2474154740        9.6731110138        6.1744998308
  O        12.0451546780        7.6960673380        7.2743812423
  O         1.7393659791       13.8995290615        9.7274162055
  O        -0.6149052516       12.5800273872       10.8731520228
  O         0.8725769021        6.7891953804       10.9312814539
  O         2.7157381587        7.7886188955        8.9576491786
  O        10.1635847353        5.7599341695       10.5943686965
  O         8.0233176822        5.9130224479        8.3930609546
  O         8.6375954978        4.2652512382       13.0252259711
  H         7.4630528576        6.1630827561       11.5199111737
  H         7.0497546351        7.1291588240       12.9792502155
  H         4.4450630500        8.2587089315       10.2896025947
  H         4.1919583303        7.5386400424       13.1923377701
  H         3.3010218991        6.7581839396       11.8979100295
  H         5.2892053328        5.3749062875       12.9938193469
  H         5.1838584492        5.4201207154       11.2217702739
  H         7.7071038173       13.0602796813       11.2601744010
  H         8.3461406691       11.9530256411       12.5033315737
  H         9.9888279591       13.5738864219       10.4892990500
  H        10.2686343580       13.3697672839       12.2482476827
  H        11.6868206341       11.8166686583       10.5439198827
  H        10.9226410250       11.0551479844       11.9623542835
  H         9.9668325954       11.1660745956        9.0500858444
  H         7.9214068103       11.5142344870        9.6550623892
  H         6.5450139038        7.6454821328       10.1409805635
  H         7.9149497222        9.2182660786       14.1657030763
  H         8.7870146586        8.4528827882       13.1684808918
  H         6.7772890087        8.0142211920       15.9136803241
  H         6.7762452438        9.6282176856       16.0532460851
  H         7.1465636491        6.2408937656       17.2757793665
  H         6.3689959527        5.6509200751       15.9166271451
  H        13.4335493495        7.6183924122       11.5063991067
  H        12.0086615851        7.9176934718       11.0441456774
  H         2.4332866636       10.6094503629       10.5063059660
  H         1.8825006672       11.9059066954        9.8086272544
  H        11.2499974420        7.6156246025       13.1099890052
  H         5.2684159156       11.1931649993       16.3158479267
  H         6.6024586724       11.7830913991       16.8680654260
  H         2.1755700199       11.2484319143       12.6901507986
  H         1.7254859439       12.5059992761       13.3699463557
  H        12.7855321714        9.8800385408        9.4220376245
  H        14.1863937596       10.5988336837        9.1742425087
  H         3.4514893851        9.9616179415       17.8181582227
  H         4.4372876535        9.0521256853       17.2274096494
  H         8.9887123140       10.8511020703       14.2323582168
  H         8.2178299128       11.9009895997       15.0568003678
  H         5.3214465288        3.7790767081       14.7404503069
  H         6.6657760170        4.0848028657       14.3486467242
  H         2.7779847522        7.5986292853       14.9299074526
  H         3.6904044520        8.6983512400       15.5203680094
  H         0.2467923613        7.8574007494       13.3147246546
  H         5.1766288549       12.3322209892       11.5012897613
  H         4.1618951731       13.0405794631       10.5866779034
  H         7.2552146964       15.3567548518        9.9645595160
  H         6.0124976724       14.3909682705       10.2389937792
  H         6.8207828263       13.6294152355        8.3814495456
  H         6.7587639587       13.1124316448        6.9062573547
  H         3.4436738850       16.2200676765       11.7871822627
  H         3.8610546826       14.7221647723       11.9028547995
  H         9.9875202189       11.5956390175        6.7630116105
  H         8.9641081013       12.6081002872        7.3354543423
  H        10.9087031908        8.9701642953        6.3685659284
  H         9.3843728114        9.1553960029        6.1435793196
  H        12.9011689527        8.1602109449        7.3343004072
  H        11.6945741009        7.8488444236        8.2377394928
  H         0.9099897777       13.4901601075       10.0723791008
  H         2.0641316916       14.4579926077       10.4694920732
  H         0.0649043870       12.1733859433       11.4582485989
  H        -1.0978210231       13.2475562226       11.3983793127
  H         9.7843391261        6.6720573977       10.5476418252
  H        11.1249137805        5.9244053668       10.6972950289
  H         8.3964727964        6.3314713495        7.6013582966
  H         8.8315800900        5.6363429034        8.8885105451
  H         2.2580845575        7.3384342105        9.7106707051
  H         2.1908751648        8.6050890312        8.8983942916
  H         0.0840496919        6.6859939801       10.6286985454
  H         4.1433506195       10.7327852145        8.8213228613
  H         5.5047753761       11.3194905855        8.2990197100
  H         9.0458023521        4.5730942875       12.1915520509
  H         9.2792645800        4.5040322449       13.7277805172
  H        10.3937166188        6.4943613022       13.0386555201
  H         0.9012855917        6.5442386335       11.9231947998
  H         1.3909670482        8.4892670256       13.0464183058
     120
 i =       21, time =       42.000, E =      -698.2124179098
  C         4.9220482963        8.2380452536       11.2899002891
  N         6.3750476715        7.9263887926       11.1251053666
  C         6.6815426917        6.7658793232       12.0053615944
  C         5.3408819387        6.0336311215       12.1209427785
  C         4.2870706427        7.1414053441       12.1757455320
 Cu         7.4039314735        9.5581498548       11.1254848579
  O         8.4259340401        9.3122444202       13.3099723335
  C         4.7247419679        9.6810850694       11.8041978635
  O         5.7234065795       10.5256354687       11.7953377660
  N         8.4267368338       11.1977597158       10.5038610869
  C         8.5008015785       12.3425642003       11.4931692425
  C         9.9173795931       12.8748792484       11.3354237530
  C        10.7270885050       11.6024588237       11.0274748817
  C         9.8191799656       10.7987561677       10.0858155314
  C        10.0283556129        9.3012256448       10.0900859167
  O        11.2055552260        8.8841524301        9.8382335868
  O         9.0148042075        8.5770415116       10.3851719204
  O         3.5596148609       10.0333197039       12.0037457714
  O         7.1634844444        8.8693325613       15.5629766819
  O         6.5535835139        6.4169197845       16.4974174768
  O        13.7616521890        9.7585573738        9.2807116343
  O         1.9643218395       10.9367230287        9.6976463146
  O        10.3964987024        7.3102320988       13.5110669984
  O         1.3982331562       11.6552207995       12.9917744266
  O         6.1451547380       11.5336659465       16.0476930928
  O        12.5037142613        7.3937977742       11.7253908234
  O         6.1955932184        4.0205138513       15.1998251163
  O         9.1112872093       11.6613630014       14.7649356573
  O         3.9999311481        9.8624077304       16.9734320978
  O         3.7047443873        7.7746838605       15.2546434262
  O         1.1210470070        7.8254618503       13.7321364187
  O         5.1211970999       10.5536944015        8.7366038562
  O         4.8925149791       13.2290352504       11.2112099870
  O         6.5181154597       14.8688012202        9.5295450927
  O         6.9865670482       12.8322641650        7.8083946585
  O         3.0849006812       15.3175232316       11.9556027220
  O         9.9268102066       12.4346084781        7.2362550274
  O        10.2466973297        9.6705291084        6.1780367483
  O        12.0416835482        7.7072037705        7.2813238261
  O         1.7356161799       13.8954613625        9.7336971460
  O        -0.6151447775       12.5793716041       10.8733991813
  O         0.8672353867        6.7872359997       10.9475219744
  O         2.6912633854        7.7858872419        8.9245308453
  O        10.1565724524        5.7668816157       10.6016071609
  O         8.0272004910        5.9124557954        8.3996136675
  O         8.6375649388        4.2631804224       13.0295334535
  H         7.4718934278        6.1698697540       11.5319999944
  H         7.0377758921        7.1280198591       12.9852442536
  H         4.4549076949        8.2798883332       10.2865563250
  H         4.2016078706        7.5324208659       13.1934306806
  H         3.2962691057        6.7581278998       11.9254350252
  H         5.3019985904        5.3525594809       12.9775816474
  H         5.1919816685        5.4296181673       11.2073731265
  H         7.7077427759       13.0608752837       11.2535801185
  H         8.3516801072       11.9504475806       12.5048584384
  H         9.9829229293       13.5799574965       10.4914547714
  H        10.2710055304       13.3729395558       12.2462500249
  H        11.6876788005       11.8180029538       10.5469787722
  H        10.9166224951       11.0562038140       11.9630616432
  H         9.9829639931       11.1560967645        9.0477880842
  H         7.9249463429       11.5177675768        9.6624618606
  H         6.5505849433        7.6340225664       10.1518807391
  H         7.9230619227        9.1862567018       14.1619852900
  H         8.7966517835        8.3862717221       13.1441343504
  H         6.7622914051        8.0240070375       15.9057145459
  H         6.7633946368        9.6314570436       16.0399668713
  H         7.1598990207        6.2354999465       17.2114188849
  H         6.3942994981        5.6665981887       15.8819715899
  H        13.4263493548        7.6169770343       11.5162732521
  H        12.0108621652        7.8971158997       11.0448939072
  H         2.4258075608       10.5984965012       10.5023059464
  H         1.8750293162       11.9112884378        9.8118706725
  H        11.2287047325        7.6176573482       13.1004676219
  H         5.2647014093       11.1634358680       16.3187888858
  H         6.5703164365       11.8353349457       16.8725820543
  H         2.2247081476       11.2078932965       12.6696637939
  H         1.7211562416       12.4912672597       13.3341073378
  H        12.8021776983        9.8659046990        9.4569103785
  H        14.1762673858       10.6346663029        9.1122186312
  H         3.4540372853        9.9504205025       17.7633373049
  H         4.4584111312        9.0363840869       17.2599089012
  H         9.0005971404       10.8071191643       14.2809708397
  H         8.2084057485       11.9087523758       15.0322754878
  H         5.3676768697        3.7791487762       14.7544857317
  H         6.6488027644        4.1077543483       14.3132844837
  H         2.7896833343        7.5703550495       14.9335545578
  H         3.7198743595        8.7292929504       15.4601237614
  H         0.2399206174        7.8367697603       13.3314648897
  H         5.1826679272       12.3314563849       11.5063839232
  H         4.1741272013       13.0267428441       10.5772793598
  H         7.2416559150       15.3417817616        9.9590304289
  H         5.9996011615       14.4004016285       10.2420695488
  H         6.8113135514       13.6478428064        8.3990325701
  H         6.7595180625       13.1248022909        6.9069918564
  H         3.4369200694       16.2033749040       11.8064805605
  H         3.8670522288       14.7237261256       11.9097283875
  H         9.9787248834       11.5723818185        6.7358993571
  H         8.9464455525       12.5973390974        7.3808242315
  H        10.9149101990        8.9598151526        6.3362034123
  H         9.4226448556        9.1850534428        6.1007513825
  H        12.9536240165        8.1275136780        7.3127834384
  H        11.7201018412        7.8852776463        8.2307555948
  H         0.9100827151       13.4729982263       10.0697050887
  H         2.0754241249       14.4309697850       10.4857134711
  H         0.0370469027       12.1716205418       11.4690782030
  H        -1.0959776448       13.2419437042       11.3871764780
  H         9.7760110798        6.6757257411       10.5499188658
  H        11.1204557587        5.9266862942       10.6746205075
  H         8.4009840278        6.3093638618        7.5841616817
  H         8.8370857519        5.6429615365        8.8962488846
  H         2.2444603953        7.3496829636        9.6923477388
  H         2.1911590662        8.6313350611        8.8594499176
  H        -0.0990918242        6.5880497773       10.6019642739
  H         4.1473743855       10.7132216827        8.8142075074
  H         5.4938535783       11.3393232460        8.2835203569
  H         9.0473272095        4.6026437468       12.2058886163
  H         9.2769451481        4.4535699047       13.7335120772
  H        10.3901391899        6.4724176699       13.0293285478
  H         0.9427899932        6.5716622733       11.7731330426
  H         1.4298889653        8.4421082612       13.0649100487
     120
 i =       22, time =       44.000, E =      -698.2195471352
  C         4.9262058725        8.2396582801       11.2901073035
  N         6.3761132044        7.9246072279       11.1303626604
  C         6.6784356417        6.7660198360       12.0050630582
  C         5.3488886156        6.0272574961       12.1164395459
  C         4.2926582331        7.1335954186       12.1781974994
 Cu         7.4062525508        9.5597600231       11.1267699635
  O         8.4258664476        9.3145653040       13.3042821832
  C         4.7255089295        9.6762923128       11.8007899803
  O         5.7210077801       10.5291108527       11.8092883080
  N         8.4333957213       11.1967273593       10.5057400056
  C         8.4985243351       12.3422981208       11.4932425572
  C         9.9165758847       12.8773963173       11.3345150134
  C        10.7273536368       11.6046953797       11.0275376462
  C         9.8221777310       10.7995914766       10.0885381478
  C        10.0300916969        9.2984388777       10.0954018421
  O        11.2083550958        8.8899507740        9.8384641288
  O         9.0135256948        8.5786769031       10.3813801136
  O         3.5687481866       10.0428250329       12.0142442277
  O         7.1617663044        8.8683369826       15.5674436032
  O         6.5471106240        6.4192653959       16.5062551838
  O        13.7698177501        9.7584409652        9.2784132512
  O         1.9750803321       10.9370259161        9.6835979773
  O        10.3978737083        7.3024084167       13.5092750666
  O         1.3927001826       11.6605735160       12.9889562658
  O         6.1451053811       11.5380457074       16.0551677694
  O        12.5043819009        7.3896760310       11.7225880082
  O         6.1995928957        4.0203252877       15.1892109969
  O         9.1102816695       11.6715028356       14.7607601419
  O         4.0014621110        9.8636960660       16.9843955486
  O         3.7045404257        7.7683718828       15.2757104170
  O         1.1039050476        7.8341755273       13.7202239501
  O         5.1211406069       10.5525063239        8.7255845153
  O         4.8924732746       13.2248639697       11.2081970549
  O         6.5184627903       14.8690662046        9.5295225311
  O         6.9817985699       12.8355365653        7.8070514547
  O         3.0858879067       15.3160575526       11.9547342036
  O         9.9223085358       12.4355571622        7.2362323205
  O        10.2467135763        9.6686445911        6.1813975927
  O        12.0398187603        7.7203724111        7.2914086113
  O         1.7322153746       13.8907039900        9.7405303761
  O        -0.6156842861       12.5791853457       10.8714899623
  O         0.8539797252        6.7891391472       10.9402253977
  O         2.6653767127        7.7837363046        8.8922729912
  O        10.1490225960        5.7734912310       10.6096329851
  O         8.0324282947        5.9117434963        8.4062841439
  O         8.6373200864        4.2606296976       13.0337018283
  H         7.4779073452        6.1782311535       11.5499654545
  H         7.0204469648        7.1245135112       12.9849290003
  H         4.4664220104        8.2958970830       10.2865843568
  H         4.2142423965        7.5240323641       13.2028359438
  H         3.2898017791        6.7674291013       11.9315684349
  H         5.3144313763        5.3311619709       12.9658841399
  H         5.2012192884        5.4383951088       11.1968208383
  H         7.7098264269       13.0601750318       11.2497497886
  H         8.3555589454       11.9489516291       12.5066670234
  H         9.9779111313       13.5852626398       10.4938620944
  H        10.2733323825       13.3771175808       12.2454349446
  H        11.6912443704       11.8202144353       10.5523603030
  H        10.9111785317       11.0547280807       11.9629911408
  H         9.9989663593       11.1461919087        9.0499614909
  H         7.9279453095       11.5190642929        9.6745777849
  H         6.5512472468        7.6175927175       10.1645560154
  H         7.9168887666        9.1468763981       14.1652649318
  H         8.8183560422        8.3696228573       13.1376278957
  H         6.7578156565        8.0334943821       15.8938984339
  H         6.7569947823        9.6324194645       16.0106698949
  H         7.1944369692        6.2014482526       17.1567959251
  H         6.4285467941        5.6622473121       15.8688358401
  H        13.4224889458        7.6172087020       11.5303632312
  H        12.0013150475        7.8953292355       11.0268672193
  H         2.4119869699       10.5975033563       10.4907126692
  H         1.8778966506       11.9088429280        9.8110961507
  H        11.2236875287        7.6447815678       13.0981496348
  H         5.2768777361       11.1430555268       16.3227445280
  H         6.5294683100       11.8875647683       16.8756296253
  H         2.2644994720       11.1693484667       12.6566607300
  H         1.7244247485       12.5008780806       13.3105592999
  H        12.8220801208        9.8587752905        9.4894430021
  H        14.1473309026       10.6525776100        9.0581931034
  H         3.4266852867        9.9647247961       17.7186706845
  H         4.4859875944        9.0259087705       17.2676958083
  H         9.0160224980       10.7701640714       14.3363205027
  H         8.1976121240       11.9102780112       15.0055906577
  H         5.3749178436        3.7712595285       14.8004401352
  H         6.6678491042        4.1341276253       14.3135705060
  H         2.8235647842        7.5583187086       14.9498285267
  H         3.7334167265        8.7555052540       15.3950557085
  H         0.1929475986        7.7929735973       13.3769483803
  H         5.1956453720       12.3171363899       11.5186126987
  H         4.1873299434       13.0132114472       10.5667777976
  H         7.2371678130       15.3315899151        9.9608686920
  H         5.9941131636       14.4121040957       10.2388675183
  H         6.8100985499       13.6451557559        8.3987556657
  H         6.7595394310       13.1370834126        6.9104974307
  H         3.4333226667       16.1999185197       11.8227838328
  H         3.8735129008       14.7213996522       11.9194020255
  H         9.9700935360       11.5700176494        6.7234530387
  H         8.9655119620       12.5773211104        7.4183251705
  H        10.9268888955        8.9525601600        6.3148171149
  H         9.4385877598        9.2053164818        6.0537845818
  H        12.9640308254        8.0768337559        7.2906683802
  H        11.7593662426        7.9178058334        8.1740096567
  H         0.8990171979       13.4707707864       10.0670210513
  H         2.0835881628       14.4067917451       10.5028371389
  H         0.0148009426       12.1597887107       11.5058229441
  H        -1.0950292816       13.2397432283       11.3872979091
  H         9.7686468256        6.6840255280       10.5518847042
  H        11.1131812646        5.9273312182       10.6518437877
  H         8.3966497780        6.2808731955        7.5794377031
  H         8.8305435567        5.6521458260        8.8984309964
  H         2.2335811553        7.3668999169        9.6556617775
  H         2.2023162889        8.6482810616        8.8182115066
  H        -0.1748228348        6.5073605975       10.6208896240
  H         4.1706189122       10.6927245624        8.8015452445
  H         5.4804596852       11.3569723595        8.2716902250
  H         9.0525244858        4.6313089914       12.2233334613
  H         9.2796115417        4.4037345826       13.7406709076
  H        10.3660222555        6.4257550389       13.0178996880
  H         1.0019051343        6.5077221156       11.9483334032
  H         1.5301679164        8.4307613197       13.0710335306
     120
 i =       23, time =       46.000, E =      -698.2307591085
  C         4.9288497915        8.2433842672       11.2899316792
  N         6.3758001044        7.9213424017       11.1345967382
  C         6.6755919822        6.7659063325       12.0058596069
  C         5.3566366710        6.0196106979       12.1108918629
  C         4.3003330265        7.1267194323       12.1822054017
 Cu         7.4088510022        9.5619516823       11.1282757950
  O         8.4263632197        9.3118977080       13.2978170651
  C         4.7300911558        9.6729392811       11.7949854527
  O         5.7191350740       10.5305487708       11.8230303384
  N         8.4385008638       11.1952776983       10.5076577986
  C         8.4972261532       12.3408383881       11.4925433437
  C         9.9164291420       12.8798729233       11.3335254030
  C        10.7285379050       11.6073757999       11.0281954849
  C         9.8248533711       10.8019418772       10.0908446233
  C        10.0331486383        9.2988386641       10.1014025443
  O        11.2093220381        8.8948555200        9.8390612704
  O         9.0133347764        8.5781925246       10.3775351097
  O         3.5733188737       10.0531465123       12.0264624557
  O         7.1604949389        8.8678152722       15.5720632104
  O         6.5371986381        6.4232394523       16.5122631373
  O        13.7802056202        9.7598659470        9.2756415618
  O         1.9860802241       10.9370447781        9.6690501343
  O        10.3987948815        7.2913278280       13.5058685764
  O         1.3914274630       11.6615626006       12.9831293548
  O         6.1444116306       11.5420568171       16.0627636271
  O        12.5042768740        7.3854810672       11.7194692396
  O         6.2079183950        4.0211415547       15.1756726438
  O         9.1093916190       11.6803063359       14.7559588821
  O         4.0083952644        9.8613983685       16.9942438643
  O         3.7061830517        7.7639087519       15.2971079854
  O         1.0867637683        7.8427524216       13.7069977498
  O         5.1231567079       10.5520836587        8.7140612485
  O         4.8924989427       13.2200798593       11.2050904470
  O         6.5172588403       14.8684334865        9.5287658663
  O         6.9771576208       12.8396044811        7.8064829411
  O         3.0863536510       15.3127533501       11.9543112536
  O         9.9172888654       12.4343689208        7.2353402090
  O        10.2504391293        9.6682994135        6.1852130967
  O        12.0410830302        7.7330706778        7.2975689248
  O         1.7291735104       13.8851276816        9.7480541534
  O        -0.6153910482       12.5787518987       10.8687469533
  O         0.8332535506        6.7866654221       10.9356449352
  O         2.6400705696        7.7831560186        8.8594710295
  O        10.1406877881        5.7798561475       10.6183991813
  O         8.0373193644        5.9110804153        8.4126622493
  O         8.6366475113        4.2577800048       13.0372606383
  H         7.4851216561        6.1845292674       11.5687601451
  H         7.0007064420        7.1218614766       12.9849688462
  H         4.4770470809        8.3026934893       10.2869037642
  H         4.2308658077        7.5115116004       13.2144065541
  H         3.2876451152        6.7850655664       11.9171045411
  H         5.3259946348        5.3144876887       12.9551424855
  H         5.2105646969        5.4431469154       11.1872113508
  H         7.7103340960       13.0592186946       11.2484122952
  H         8.3572380074       11.9494733751       12.5079496861
  H         9.9744906609       13.5898086279       10.4949521162
  H        10.2743253988       13.3809830901       12.2443586080
  H        11.6966198751       11.8229242040       10.5600644463
  H        10.9067317797       11.0524767768       11.9621990545
  H        10.0119656050       11.1376981545        9.0557766550
  H         7.9267324828       11.5190157822        9.6826493021
  H         6.5472706762        7.5984229676       10.1733189048
  H         7.9060134193        9.1096344975       14.1577457049
  H         8.8422832033        8.4299441737       13.1513487733
  H         6.7549576960        8.0269940205       15.8875788913
  H         6.7483434295        9.6480109162       15.9780286242
  H         7.2699620789        6.1422203630       17.1332498156
  H         6.4655178633        5.6589837948       15.8846531078
  H        13.4337451242        7.6233834591       11.5443439051
  H        11.9956820985        7.8994213249       11.0077811613
  H         2.3973389619       10.6008218805       10.4816276296
  H         1.8897655394       11.9004355495        9.8052980868
  H        11.2235719347        7.6793252366       13.1015022370
  H         5.2990364190       11.1319894839       16.3279695927
  H         6.4858387190       11.9419975857       16.8836033712
  H         2.2331178481       11.1723307737       12.6753998703
  H         1.7390526696       12.5361523093       13.2984122855
  H        12.8348233153        9.8578135256        9.5199844679
  H        14.0961848462       10.6341705994        9.0179447475
  H         3.3401590408       10.0019591198       17.7290204273
  H         4.4939910583        9.0520927910       17.2490659193
  H         9.0364757085       10.7595557079       14.4028737870
  H         8.1868739088       11.9058635876       14.9781067733
  H         5.3075291845        3.7433942806       14.8497053679
  H         6.7085632758        4.1581798074       14.3477706817
  H         2.8301285430        7.5506683953       14.9615675022
  H         3.7311980370        8.7451762225       15.3249141592
  H         0.1429642449        7.7533139063       13.4333198123
  H         5.2058490073       12.3127865212       11.5285795067
  H         4.1977712118       12.9979831646       10.5526557710
  H         7.2542267376       15.3346046180        9.9764563634
  H         5.9921214977       14.4219277389       10.2333155046
  H         6.8159883275       13.6251927090        8.3840227740
  H         6.7586366355       13.1501602986        6.9113968811
  H         3.4374316728       16.2206863384       11.8342580076
  H         3.8743301770       14.7196347190       11.9311761089
  H         9.9617475736       11.6002831273        6.7339499416
  H         8.9899460390       12.5543200573        7.4501397192
  H        10.9315930443        8.9585857200        6.3032659182
  H         9.3972813430        9.1936221191        5.9959355211
  H        12.9498512531        8.0177107804        7.2674372853
  H        11.7725279236        7.9684179821        8.1822621455
  H         0.8801478951       13.4841148803       10.0653159865
  H         2.0861267369       14.3845944807       10.5183333524
  H        -0.0141231730       12.1462841716       11.5488777181
  H        -1.0994969269       13.2447705937       11.3973810915
  H         9.7641390687        6.6947176205       10.5534720528
  H        11.1071604827        5.9276373940       10.6301368190
  H         8.3865702623        6.2497867655        7.5805522899
  H         8.8328902785        5.6569049514        8.9079169824
  H         2.2076733009        7.3774854524        9.6259773060
  H         2.2210959386        8.6541758882        8.7776336515
  H        -0.0951192872        6.4617666010       10.7007142335
  H         4.1656109775       10.6779831727        8.7877188773
  H         5.4603796279       11.3565717805        8.2720359777
  H         9.0594046364        4.6561801721       12.2462089323
  H         9.2929699678        4.3550546103       13.7551791723
  H        10.3354859762        6.4205833782       13.0327960027
  H         1.0287514600        6.4682889147       12.0202110186
  H         1.6347048701        8.4234981003       13.0823992201
     120
 i =       24, time =       48.000, E =      -698.2152053072
  C         4.9302156503        8.2484336857       11.2898420241
  N         6.3744287758        7.9168609673       11.1374138013
  C         6.6730582947        6.7654912876       12.0079974791
  C         5.3635601772        6.0107319190       12.1044411092
  C         4.3093746887        7.1212674889       12.1874576422
 Cu         7.4117258593        9.5646591051       11.1299988999
  O         8.4253548983        9.3076590054       13.2924576972
  C         4.7367796377        9.6723740779       11.7881464848
  O         5.7182359092       10.5297080969       11.8359783316
  N         8.4418209693       11.1935301472       10.5096563180
  C         8.4972791500       12.3383255549       11.4913598921
  C         9.9168588620       12.8822666101       11.3326729808
  C        10.7307151853       11.6105297329       11.0295857919
  C         9.8273429973       10.8053369256       10.0930774146
  C        10.0369025426        9.3025997701       10.1078462636
  O        11.2088146097        8.8985064409        9.8401045768
  O         9.0144140172        8.5757305769       10.3737627550
  O         3.5742629873       10.0636644878       12.0400925312
  O         7.1599935616        8.8675150550       15.5763548444
  O         6.5295868917        6.4265239626       16.5203819702
  O        13.7903260551        9.7602032758        9.2734801284
  O         1.9969921374       10.9363674072        9.6537033479
  O        10.3998881004        7.2790594688       13.5014337196
  O         1.3936806763       11.6627558748       12.9767161161
  O         6.1445349756       11.5465871530       16.0703939545
  O        12.5036800485        7.3823685305       11.7149440520
  O         6.2142692910        4.0211527445       15.1610294941
  O         9.1085118172       11.6887381254       14.7509770251
  O         4.0140415766        9.8599538736       17.0069546302
  O         3.7093841549        7.7601714161       15.3183557343
  O         1.0716528064        7.8518260376       13.6922930594
  O         5.1260471333       10.5515064241        8.7028157757
  O         4.8926682072       13.2142537183       11.2019592288
  O         6.5170941047       14.8687349775        9.5280637326
  O         6.9729309924       12.8424905086        7.8051027239
  O         3.0869912440       15.3100530341       11.9541178377
  O         9.9143533786       12.4334849196        7.2346907966
  O        10.2516767114        9.6671519457        6.1884632688
  O        12.0408242630        7.7436722705        7.3008568027
  O         1.7263184648       13.8785011748        9.7562715027
  O        -0.6140859907       12.5784520805       10.8676728058
  O         0.8116240029        6.7797684310       10.9400707629
  O         2.6160790464        7.7827036325        8.8260832957
  O        10.1316339298        5.7863596377       10.6275960884
  O         8.0409511482        5.9099733280        8.4198009077
  O         8.6364175491        4.2548569733       13.0415709133
  H         7.4961747025        6.1869830030       11.5848386567
  H         6.9820882302        7.1235247184       12.9929854891
  H         4.4833803100        8.2980642433       10.2840569576
  H         4.2503566414        7.4935609068       13.2225606030
  H         3.2967139399        6.8095691742       11.8874676810
  H         5.3364946038        5.3042693119       12.9434757392
  H         5.2190097115        5.4410796052       11.1753993174
  H         7.7080786180       13.0580295857       11.2489408299
  H         8.3568645249       11.9519440624       12.5080713176
  H         9.9731489970       13.5933450988       10.4938550847
  H        10.2732081442       13.3838892474       12.2423504294
  H        11.7026664939       11.8257233733       10.5696919365
  H        10.9035274944       11.0510419290       11.9613256741
  H        10.0204667938       11.1327839171        9.0602765920
  H         7.9210164636       11.5169928082        9.6837021410
  H         6.5390701292        7.5798093965       10.1767421300
  H         7.8960644052        9.0843227050       14.1308590736
  H         8.8938805932        8.5010865360       13.1690427712
  H         6.7528295398        8.0108436629       15.8891677520
  H         6.7355865032        9.6761538537       15.9457610355
  H         7.3106031664        6.0992354134       17.0794013617
  H         6.4903892663        5.6542034067       15.9119581072
  H        13.4410567915        7.6319481044       11.5595119716
  H        12.0086516093        7.8968364350       11.0049102419
  H         2.3878171088       10.6010955315       10.4860310043
  H         1.9065497935       11.9006068017        9.7942540467
  H        11.2084088566        7.6976955098       13.1137770175
  H         5.3056776287       11.1196613259       16.3392009351
  H         6.4401518612       11.9955535007       16.8891570016
  H         2.1615548004       11.2012623157       12.7121813239
  H         1.7436370300       12.5413611552       13.2764307653
  H        12.8493424860        9.8562163144        9.5457292640
  H        14.0491731841       10.6282953735        8.9775888532
  H         3.2871298762       10.0310007502       17.7006057853
  H         4.4937632834        9.0750837625       17.2314520422
  H         9.0605916901       10.7605423562       14.4697282575
  H         8.1777240604       11.8972242706       14.9516060365
  H         5.2753444524        3.7283174034       14.9182634189
  H         6.7606193233        4.1749944102       14.3753265200
  H         2.8076149565        7.5411732862       14.9679936838
  H         3.7198476761        8.7206878722       15.2575688564
  H         0.1268388775        7.7410902735       13.4829110138
  H         5.2079729293       12.3268140367       11.5317056589
  H         4.2085078307       12.9810921681       10.5385414342
  H         7.2586781058       15.3295928375        9.9856633480
  H         5.9874697281       14.4242852666       10.2342285187
  H         6.8219235636       13.6189493287        8.3789786197
  H         6.7581398695       13.1621225029        6.9106906528
  H         3.4355204330       16.2247323130       11.8460799944
  H         3.8723770831       14.7187631287       11.9433541057
  H         9.9583298765       11.6176366793        6.7400931505
  H         8.9761465270       12.5368873249        7.4852736586
  H        10.9302955492        8.9671221540        6.3019811336
  H         9.3951764166        9.1979879136        5.9448659627
  H        12.9777786035        7.9728778610        7.2424729049
  H        11.7666616763        8.0358090283        8.2394185081
  H         0.8582856145       13.5114059009       10.0641433400
  H         2.0832269692       14.3658303063       10.5314605697
  H        -0.0603294602       12.1402268824       11.5745118571
  H        -1.1012978153       13.2433046244       11.4012175642
  H         9.7642501802        6.7033801597       10.5553155413
  H        11.1013362965        5.9274618175       10.6106090349
  H         8.3800841646        6.2242759672        7.5684551737
  H         8.8472792620        5.6569083382        8.9256535459
  H         2.1637710339        7.3826990006        9.6055525290
  H         2.2342691578        8.6689635851        8.7382079078
  H         0.0422133140        6.4299676833       10.8017876088
  H         4.1408885967       10.6666410629        8.7732222770
  H         5.4433544536       11.3556133339        8.2739333715
  H         9.0692811879        4.6777606107       12.2703777751
  H         9.3026512802        4.3044742760       13.7602904191
  H        10.3097085879        6.4476063244       13.0601983152
  H         1.0159492063        6.4787638618       11.9298581171
  H         1.6803003672        8.3892758226       13.1184569518
     120
 i =       25, time =       50.000, E =      -698.2084524773
  C         4.9306449775        8.2538629521       11.2900215117
  N         6.3724406982        7.9114187233       11.1382040901
  C         6.6714344400        6.7646377093       12.0118444573
  C         5.3692037300        6.0008870924       12.0967036487
  C         4.3195279273        7.1175923978       12.1929386808
 Cu         7.4148652543        9.5677758861       11.1319285552
  O         8.4206181033        9.3065743874       13.2886627242
  C         4.7426333957        9.6756626951       11.7817294804
  O         5.7189025729       10.5266158491       11.8479562149
  N         8.4429529346       11.1917893662       10.5112238830
  C         8.4986440387       12.3352283070       11.4897990537
  C         9.9177162710       12.8845219448       11.3319078255
  C        10.7338138452       11.6141804585       11.0317650285
  C         9.8297290556       10.8094034945       10.0955472341
  C        10.0402736195        9.3092853743       10.1145006049
  O        11.2073430508        8.9007044655        9.8414982883
  O         9.0171523808        8.5718105289       10.3701380064
  O         3.5732838181       10.0734603800       12.0543056095
  O         7.1595090660        8.8675515586       15.5807244218
  O         6.5262810737        6.4282088105       16.5314178018
  O        13.7990646923        9.7584766102        9.2726342083
  O         2.0084732285       10.9347935386        9.6383420495
  O        10.4008239594        7.2705960024       13.4992034474
  O         1.3916431011       11.6692214143       12.9729076823
  O         6.1452676127       11.5518459666       16.0785021259
  O        12.5037459234        7.3803615678       11.7094407524
  O         6.2171542070        4.0200461381       15.1477458702
  O         9.1076929674       11.6985935025       14.7463308814
  O         4.0151605508        9.8636677206       17.0212911859
  O         3.7105375489        7.7543088924       15.3387488227
  O         1.0596596429        7.8598348797       13.6795090585
  O         5.1264080877       10.5498604440        8.6925122482
  O         4.8923859569       13.2086366175       11.1981631412
  O         6.5183002384       14.8701447823        9.5280083431
  O         6.9691665368       12.8433832047        7.8021077721
  O         3.0875998376       15.3084886165       11.9542047243
  O         9.9114649197       12.4352762585        7.2360724420
  O        10.2487288258        9.6656143772        6.1907258004
  O        12.0383744301        7.7544885054        7.3072071771
  O         1.7235053838       13.8706095367        9.7649473223
  O        -0.6125112395       12.5788894627       10.8686989618
  O         0.8097453637        6.7784268870       10.9552367754
  O         2.5921588927        7.7813249087        8.7932244616
  O        10.1222503265        5.7931379894       10.6368589123
  O         8.0445024198        5.9082172098        8.4278912589
  O         8.6369555131        4.2519384175       13.0472086773
  H         7.5080238620        6.1885483400       11.5987159922
  H         6.9652660028        7.1294574770       13.0075710386
  H         4.4837821217        8.2818852980       10.2790692169
  H         4.2693581141        7.4717816791       13.2283723383
  H         3.3171493184        6.8369874166       11.8501305909
  H         5.3454405183        5.2978401291       12.9333404697
  H         5.2263616147        5.4327099899       11.1622651817
  H         7.7049686311       13.0547967777       11.2510138905
  H         8.3551283315       11.9550983749       12.5076121434
  H         9.9740489901       13.5948628587       10.4910972182
  H        10.2702327357       13.3865599298       12.2407229074
  H        11.7089690393       11.8284473182       10.5800754548
  H        10.9017191606       11.0513981349       11.9618133395
  H        10.0238664711       11.1330917528        9.0593533628
  H         7.9157765027       11.5099423316        9.6835613912
  H         6.5273520011        7.5655887950       10.1779822309
  H         7.8831515817        9.0715823157       14.0948088186
  H         9.0115291989        8.5045450403       13.1769695317
  H         6.7562240008        8.0071344066       15.8953823260
  H         6.7268480979        9.6934188205       15.9088804494
  H         7.3028567711        6.0938759576       17.0011797621
  H         6.4867600690        5.6417146954       15.9292081690
  H        13.4321432741        7.6389690737       11.5770630911
  H        12.0351423833        7.8911739948       11.0126179933
  H         2.3785738321       10.6011640091       10.4924953369
  H         1.9258361518       11.9104907830        9.7768660204
  H        11.1856927112        7.6938315986       13.1273907240
  H         5.2973115008       11.1063050304       16.3536918939
  H         6.3934152438       12.0439990900       16.8847395492
  H         2.1755333624       11.1768908010       12.7199719759
  H         1.7349853019       12.5161079870       13.2454133241
  H        12.8696430322        9.8482612156        9.5653171866
  H        14.0180989842       10.6570801467        8.9270954661
  H         3.2950708954       10.0354940498       17.6226913158
  H         4.5066348560        9.0436193810       17.2389980192
  H         9.0869988722       10.7453145889       14.5255728718
  H         8.1694030513       11.8868301072       14.9281044824
  H         5.3158722577        3.7372982892       14.9883654996
  H         6.8088909522        4.1792984264       14.3737008522
  H         2.8040751328        7.5343888628       14.9882183812
  H         3.7079002943        8.7218588590       15.1954189081
  H         0.1315268374        7.7636224173       13.5070839260
  H         5.2073977582       12.3411150952       11.5342423514
  H         4.2228783243       12.9635976789       10.5284104037
  H         7.2434923612       15.3126936328        9.9834811046
  H         5.9823792662       14.4208106590       10.2378122910
  H         6.8248228558       13.6402703595        8.3946882901
  H         6.7592406018       13.1711643332        6.9106059960
  H         3.4259714194       16.2045438074       11.8586576649
  H         3.8724122967       14.7166624645       11.9547327683
  H         9.9611533944       11.5894437259        6.7222057934
  H         8.9558721129       12.5212303826        7.5146245571
  H        10.9327277297        8.9647751024        6.3122241963
  H         9.4498889735        9.2252922615        5.9076703489
  H        13.0194303735        7.9355180928        7.2233831093
  H        11.7792988214        8.0924211963        8.2433750414
  H         0.8361174602       13.5481833638       10.0627529680
  H         2.0776244390       14.3535807146       10.5437596687
  H        -0.1123390358       12.1345296665       11.5818643126
  H        -1.1016582146       13.2343546841       11.3915728220
  H         9.7671425091        6.7115886244       10.5574875772
  H        11.0915307721        5.9253728532       10.5939472401
  H         8.3763727854        6.2002898589        7.5529636124
  H         8.8546538481        5.6598153308        8.9364527121
  H         2.1157579313        7.3987598519        9.5687584337
  H         2.2393889022        8.6938171984        8.7021826646
  H        -0.1247280499        6.2624266284       10.8322794806
  H         4.1403553806       10.6533121700        8.7560694496
  H         5.4380623420       11.3742323295        8.2658020126
  H         9.0820412398        4.6965495303       12.2920847435
  H         9.3042036371        4.2515127032       13.7515089061
  H        10.2877644955        6.4313196204       13.0546030470
  H         0.9896830957        6.5300196431       11.7381288406
  H         1.6641440790        8.3483503492       13.1514170346
     120
 i =       26, time =       52.000, E =      -698.2099480129
  C         4.9304022779        8.2587632716       11.2903348356
  N         6.3702532296        7.9054135643       11.1366883729
  C         6.6713894361        6.7633531146       12.0178630069
  C         5.3733291952        5.9904584710       12.0871881302
  C         4.3309623945        7.1158455066       12.1973744359
 Cu         7.4182748025        9.5711652821       11.1340634043
  O         8.4171173025        9.3035556645       13.2840000760
  C         4.7452731691        9.6832899138       11.7769397885
  O         5.7216225836       10.5215472666       11.8590385799
  N         8.4418429476       11.1902290495       10.5120968655
  C         8.5010408473       12.3320624517       11.4879081390
  C         9.9188483300       12.8865816662       11.3310981576
  C        10.7376360940       11.6183007141       11.0347459600
  C         9.8320409936       10.8140094253       10.0980984845
  C        10.0426851159        9.3180176627       10.1210099003
  O        11.2052005350        8.9014982460        9.8432095658
  O         9.0218365684        8.5670783606       10.3667537297
  O         3.5717194652       10.0816064687       12.0681903701
  O         7.1590756494        8.8680162177       15.5849102934
  O         6.5239508472        6.4285330560       16.5417158570
  O        13.8080871726        9.7585707542        9.2715575223
  O         2.0212196896       10.9330030360        9.6237492583
  O        10.3991120645        7.2636652970       13.4996789518
  O         1.3866772747       11.6750915892       12.9694057623
  O         6.1447524147       11.5569084438       16.0872654982
  O        12.5046999205        7.3782008544       11.7046550681
  O         6.2238689268        4.0202611608       15.1362735404
  O         9.1070426058       11.7091402600       14.7416698183
  O         4.0193635894        9.8681256872       17.0330016727
  O         3.7089422038        7.7482321878       15.3577668385
  O         1.0494886710        7.8634428179       13.6737307410
  O         5.1248957304       10.5485381253        8.6820672959
  O         4.8914261529       13.2047283292       11.1933450547
  O         6.5184924231       14.8710057533        9.5281100092
  O         6.9654133578       12.8442118376        7.7992830504
  O         3.0873538221       15.3055694175       11.9548622651
  O         9.9069246421       12.4364434355        7.2379887030
  O        10.2468970534        9.6658017459        6.1936210072
  O        12.0372428596        7.7668817535        7.3164723958
  O         1.7207810422       13.8615440820        9.7738749332
  O        -0.6114574602       12.5802787481       10.8699434604
  O         0.7935256107        6.7790682427       10.9458086574
  O         2.5682417610        7.7804322616        8.7615329034
  O        10.1125724624        5.8000597655       10.6460207420
  O         8.0485190902        5.9061681600        8.4357646761
  O         8.6376900958        4.2492850461       13.0531172460
  H         7.5161926961        6.1934367077       11.6124236198
  H         6.9487431485        7.1367362342       13.0198922419
  H         4.4788368446        8.2563167851       10.2775112449
  H         4.2836301840        7.4495513753       13.2370587532
  H         3.3411714379        6.8615014050       11.8123745444
  H         5.3518040101        5.2912414648       12.9279344020
  H         5.2329710988        5.4209778513       11.1515410565
  H         7.7033893767       13.0482071735       11.2541050512
  H         8.3533509575       11.9571111831       12.5076125137
  H         9.9770387303       13.5935194041       10.4876754367
  H        10.2660303940       13.3901280578       12.2411652864
  H        11.7157070927       11.8311282893       10.5896409006
  H        10.9012731187       11.0540882051       11.9649552016
  H        10.0216076067       11.1382970503        9.0550599724
  H         7.9140396451       11.4970909677        9.6855849618
  H         6.5138745821        7.5575506621       10.1784418182
  H         7.8606510484        9.0598911327       14.0691144243
  H         9.1264933799        8.5292241568       13.1959060003
  H         6.7627681609        8.0228601297       15.9060538310
  H         6.7228018325        9.6920895471       15.8707065460
  H         7.3130560301        6.1102964209       16.9539159951
  H         6.4429860191        5.6325663074       15.9340868376
  H        13.4246847347        7.6470513379       11.5962017456
  H        12.0543887591        7.8989382842       11.0067125213
  H         2.3637928298       10.6063659439       10.4860893815
  H         1.9469201193       11.9152652811        9.7514672200
  H        11.1901984882        7.6807746629       13.1234927977
  H         5.2971590377       11.1029851092       16.3627243070
  H         6.3503025078       12.0893516467       16.8747545359
  H         2.2274298594       11.1268378007       12.7152722697
  H         1.7387779110       12.5255890399       13.2269748463
  H        12.8842813380        9.8337190534        9.5819063750
  H        13.9882254380       10.6602087034        8.8873509454
  H         3.2836454786       10.0289637398       17.5740085007
  H         4.4917772958        9.0166992513       17.2566947053
  H         9.1146609355       10.7282140462       14.5729680354
  H         8.1601844683       11.8755401373       14.9088915003
  H         5.3449097963        3.7429193037       15.0252174486
  H         6.8212764885        4.1620459593       14.3644226131
  H         2.8242227850        7.5252750652       15.0248211982
  H         3.7017500599        8.7217901290       15.1434317580
  H         0.1137847932        7.8163715422       13.4932325552
  H         5.2119942762       12.3351407061       11.5447749814
  H         4.2368942406       12.9449113003       10.5193018208
  H         7.2409305999       15.3038136298        9.9876291241
  H         5.9823575831       14.4161169712       10.2336442485
  H         6.8301529142       13.6575469233        8.4070229433
  H         6.7617276013       13.1784733318        6.9088727964
  H         3.4231246337       16.1991094377       11.8676589741
  H         3.8729440602       14.7135038285       11.9647887842
  H         9.9645330206       11.5714536780        6.7156601383
  H         8.9626713917       12.5026508528        7.5255291503
  H        10.9347965304        8.9599626255        6.3330115293
  H         9.4819864070        9.2341645190        5.8601631001
  H        13.0135085385        7.8957565644        7.2182215042
  H        11.8153177277        8.1324967155        8.1876586906
  H         0.8141564907       13.5882947474       10.0608852156
  H         2.0716260297       14.3485650024       10.5545980733
  H        -0.1463937526       12.1113227750       11.5913460506
  H        -1.1134859068       13.2337246667       11.3763654622
  H         9.7690681997        6.7244306336       10.5591382528
  H        11.0791599184        5.9205892581       10.5801710865
  H         8.3697951500        6.1710221685        7.5543341036
  H         8.8511567725        5.6676610091        8.9357014579
  H         2.0657412936        7.4263988980        9.5136833014
  H         2.2453165171        8.7062159451        8.6724393039
  H        -0.1738537538        6.1653093092       10.8578075077
  H         4.1616267886       10.6387579566        8.7373665379
  H         5.4366869614       11.3902183882        8.2588960252
  H         9.0930641716        4.7098125989       12.3120394722
  H         9.3111841421        4.1956037511       13.7454046114
  H        10.2742306047        6.3958346119       13.0247537037
  H         1.0693810058        6.4723225191       11.9340649574
  H         1.6473476834        8.3575246768       13.1193892524
     120
 i =       27, time =       54.000, E =      -698.2249850238
  C         4.9297708563        8.2624652558       11.2907050153
  N         6.3681535050        7.8994246551       11.1331384668
  C         6.6729134231        6.7618188624       12.0259692327
  C         5.3759952113        5.9798087633       12.0761643591
  C         4.3435558141        7.1159520728       12.1999544380
 Cu         7.4219761523        9.5746722412       11.1363974457
  O         8.4179172861        9.2966817126       13.2777043344
  C         4.7434141624        9.6947981507       11.7745325787
  O         5.7267106530       10.5150147641       11.8693075151
  N         8.4390440662       11.1887444865       10.5126500530
  C         8.5041627550       12.3291095757       11.4858643231
  C         9.9201723207       12.8884090984       11.3303047549
  C        10.7419676457       11.6227938301       11.0385294236
  C         9.8342186458       10.8192162595       10.1002899290
  C        10.0441397561        9.3275958855       10.1269391532
  O        11.2024699737        8.9011717491        9.8453431569
  O         9.0285465792        8.5622314551       10.3637166909
  O         3.5702108930       10.0875401788       12.0813839085
  O         7.1599252648        8.8689032504       15.5877746582
  O         6.5199638505        6.4275061516       16.5489867632
  O        13.8177127629        9.7613171613        9.2697562272
  O         2.0353880937       10.9316166871        9.6092899461
  O        10.3945744621        7.2546713717       13.5006613979
  O         1.3843963845       11.6764983477       12.9645275131
  O         6.1424390789       11.5613735456       16.0964982075
  O        12.5057698348        7.3756341015       11.7008073556
  O         6.2384318156        4.0232850980       15.1272630365
  O         9.1065420769       11.7187541969       14.7366595379
  O         4.0308378846        9.8710655252       17.0405997822
  O         3.7069587005        7.7445348023       15.3751819709
  O         1.0414568625        7.8633865350       13.6733648345
  O         5.1246679730       10.5485221310        8.6704297874
  O         4.8904549137       13.2017881727       11.1881486812
  O         6.5172760788       14.8710144424        9.5280495584
  O         6.9613339602       12.8462239676        7.7977871529
  O         3.0861552655       15.3007028428       11.9561509483
  O         9.9019642736       12.4350781470        7.2390656630
  O        10.2485880459        9.6680183394        6.1982503373
  O        12.0379033492        7.7792016643        7.3236715663
  O         1.7182085916       13.8517782778        9.7830595064
  O        -0.6109184657       12.5823098391       10.8710571077
  O         0.7691417960        6.7705126427       10.9425026763
  O         2.5450937327        7.7810417222        8.7290561080
  O        10.1021383764        5.8073121930       10.6550494279
  O         8.0516976645        5.9040592855        8.4430711530
  O         8.6385498585        4.2471161055       13.0589287991
  H         7.5210492939        6.2024305355       11.6266047033
  H         6.9322097469        7.1431174791       13.0246684391
  H         4.4695109962        8.2255519223       10.2839986588
  H         4.2903785645        7.4290960987       13.2498513091
  H         3.3612963854        6.8784762802       11.7801889840
  H         5.3546220503        5.2839571117       12.9259411493
  H         5.2389354071        5.4082348181       11.1448235068
  H         7.7034180727       13.0396648546       11.2570035221
  H         8.3534119879       11.9566500724       12.5077237062
  H         9.9816802946       13.5898031357       10.4839092887
  H        10.2607427795       13.3948258190       12.2433294174
  H        11.7227124439       11.8337640373       10.5972136066
  H        10.9019656940       11.0594474465       11.9707836574
  H        10.0137666662       11.1463004350        9.0537980709
  H         7.9129615515       11.4820519115        9.6852212670
  H         6.5015073814        7.5542442205       10.1751285552
  H         7.8341719191        9.0418803095       14.0577173795
  H         9.1859555547        8.6085500207       13.2349822721
  H         6.7614470257        8.0414481248       15.9266537452
  H         6.7131365168        9.6888355204       15.8420591588
  H         7.3804781715        6.1317767236       16.9560600581
  H         6.3645874260        5.6420913464       15.9408204559
  H        13.4356616417        7.6587252805       11.6169728527
  H        12.0606731281        7.9208514044       10.9841891781
  H         2.3464578714       10.6143048038       10.4728550725
  H         1.9677725225       11.9098067764        9.7187647855
  H        11.2189284023        7.6543210872       13.1028770433
  H         5.3097833525       11.1108585656       16.3641728044
  H         6.3147815639       12.1354007469       16.8650780712
  H         2.2255147228       11.1171452489       12.7275022256
  H         1.7573778767       12.5653238492       13.2181220912
  H        12.8904279163        9.8128116156        9.5963556389
  H        13.9585245210       10.6244280638        8.8648595816
  H         3.2007949633       10.0213128532       17.5901834174
  H         4.4336616445        9.0224999045       17.2747530502
  H         9.1408086325       10.7377440991       14.6154320469
  H         8.1523354188       11.8625903117       14.8940410528
  H         5.2983159944        3.7227091879       15.0162585531
  H         6.7947715881        4.1235750746       14.3466650301
  H         2.8281416313        7.5001948202       15.0633785412
  H         3.7057007643        8.6909986186       15.1104369526
  H         0.0814582659        7.8992482733       13.4456536707
  H         5.2167938593       12.3227319100       11.5579294161
  H         4.2456583870       12.9239108821       10.5072146184
  H         7.2587883726       15.3073750800       10.0021595393
  H         5.9859188808       14.4094381331       10.2223498563
  H         6.8404413358       13.6500910343        8.3995290430
  H         6.7656135801       13.1848054649        6.9053187218
  H         3.4299796180       16.2160553249       11.8724636487
  H         3.8722059676       14.7101838115       11.9725897967
  H         9.9664532898       11.5906178197        6.7370573581
  H         8.9806204180       12.4835746033        7.5215086992
  H        10.9276862367        8.9636745270        6.3608580472
  H         9.4623927344        9.2093621351        5.7880304791
  H        12.9770189026        7.8575283463        7.2227479235
  H        11.8511062215        8.1826618115        8.1529386528
  H         0.7941065182       13.6259443471       10.0581936264
  H         2.0661003449       14.3485920710       10.5601465609
  H        -0.1612538508       12.0739485094       11.6026854667
  H        -1.1390545044       13.2443721650       11.3604419555
  H         9.7694690790        6.7399586169       10.5602511821
  H        11.0694865200        5.9133139282       10.5690593305
  H         8.3628120892        6.1398377594        7.5638855300
  H         8.8546064503        5.6746133848        8.9358496505
  H         2.0013793646        7.4497877574        9.4645434868
  H         2.2543116672        8.7041743309        8.6465749389
  H        -0.0686147698        6.1662656794       10.8876196560
  H         4.1617067514       10.6270880649        8.7201075081
  H         5.4331625352       11.3843009285        8.2625160786
  H         9.0995832005        4.7157434461       12.3302902595
  H         9.3269688960        4.1357635392       13.7466715434
  H        10.2765260171        6.4064844141       13.0038733247
  H         1.1220520000        6.4565767040       12.0238337914
  H         1.6148644569        8.4021633996       13.0426730798
     120
 i =       28, time =       56.000, E =      -698.2192053444
  C         4.9291002568        8.2646478356       11.2914192718
  N         6.3663598199        7.8940407439       11.1279634951
  C         6.6752459085        6.7601993266       12.0351261828
  C         5.3775357548        5.9693920073       12.0647713363
  C         4.3564335757        7.1176045922       12.2005221652
 Cu         7.4259598895        9.5781386839       11.1389138012
  O         8.4214504943        9.2874666314       13.2710670065
  C         4.7365994300        9.7086907900       11.7747695408
  O         5.7343519950       10.5076469560       11.8787385688
  N         8.4353006433       11.1871915974       10.5132874801
  C         8.5077145293       12.3264454695       11.4839232316
  C         9.9216670441       12.8900169177       11.3297523066
  C        10.7466413927       11.6275250039       11.0430767369
  C         9.8360592470       10.8250542449       10.1020158127
  C        10.0445044573        9.3366768398       10.1319241663
  O        11.1994610507        8.9000697022        9.8479343723
  O         9.0372762370        8.5580200097       10.3611027854
  O         3.5690316031       10.0912150667       12.0939496506
  O         7.1626936669        8.8703218039       15.5886727625
  O         6.5187607065        6.4241799647       16.5560844356
  O        13.8266568449        9.7633204994        9.2689895452
  O         2.0506187074       10.9304634866        9.5936961602
  O        10.3904736627        7.2455002010       13.5010768008
  O         1.3863920708       11.6774772554       12.9596491281
  O         6.1397197746       11.5661496882       16.1061525697
  O        12.5071269684        7.3742869996       11.6961553744
  O         6.2506571377        4.0261330133       15.1216635708
  O         9.1060148793       11.7279100619       14.7314588457
  O         4.0395884721        9.8769614568       17.0496402477
  O         3.7054112303        7.7418494681       15.3915150390
  O         1.0348173152        7.8634700259       13.6725438441
  O         5.1254912158       10.5486410502        8.6581873334
  O         4.8898019784       13.1982781274       11.1830388284
  O         6.5172134053       14.8717901541        9.5285089795
  O         6.9569253080       12.8486708135        7.7968378319
  O         3.0847901371       15.2964494404       11.9578524975
  O         9.8989014799       12.4331377795        7.2398068019
  O        10.2477033760        9.6693947468        6.2019484607
  O        12.0363517495        7.7895308425        7.3261785578
  O         1.7156524633       13.8418506320        9.7925504194
  O        -0.6107763561       12.5846618502       10.8736348375
  O         0.7438974215        6.7549912730       10.9496735206
  O         2.5221816339        7.7818502002        8.6967552324
  O        10.0907840966        5.8152915899       10.6639353962
  O         8.0531637245        5.9017174999        8.4508179636
  O         8.6403609042        4.2451394191       13.0657376013
  H         7.5281428403        6.2124948491       11.6402393907
  H         6.9174241704        7.1491713803       13.0261244499
  H         4.4561062135        8.1948255051       10.2977051001
  H         4.2888849013        7.4103104956       13.2604812967
  H         3.3763429625        6.8860701258       11.7605875846
  H         5.3533278984        5.2786666827       12.9222877685
  H         5.2440494139        5.3947899176       11.1392446654
  H         7.7034089429       13.0324108083       11.2585063514
  H         8.3570437283       11.9533087602       12.5062512578
  H         9.9873016827       13.5853513080       10.4794938522
  H        10.2541372900       13.4000242666       12.2449861601
  H        11.7290319222       11.8362349447       10.6024345370
  H        10.9035484510       11.0674087940       11.9781927528
  H        10.0023480901       11.1553169537        9.0588514152
  H         7.9091460997       11.4691677547        9.6783087852
  H         6.4930702646        7.5530939512       10.1659925404
  H         7.8224241339        9.0212856962       14.0457987208
  H         9.1924074757        8.7149081415       13.2885323071
  H         6.7459516641        8.0488526676       15.9593655107
  H         6.6928284099        9.6948388442       15.8280336003
  H         7.4157560116        6.1754780536       16.9507636900
  H         6.2749722598        5.6684473555       15.9597384067
  H        13.4454087197        7.6677666227       11.6414150840
  H        12.0686133347        7.9365870608       10.9705486990
  H         2.3340023354       10.6184500873       10.4715645794
  H         1.9853136028       11.9058844303        9.6820127381
  H        11.2338119449        7.6001414640       13.0866734853
  H         5.3140109425       11.1175851681       16.3649397359
  H         6.2870600870       12.1792305522       16.8520394229
  H         2.1701932596       11.1517431861       12.7554078728
  H         1.7636231370       12.5672548900       13.1978843799
  H        12.9002203974        9.7853109567        9.6045234552
  H        13.9394924525       10.6033933455        8.8359765330
  H         3.1727777077        9.9919294039       17.5774612789
  H         4.3626809608        9.0118203026       17.3016863020
  H         9.1645931001       10.7653682118       14.6505668063
  H         8.1491285811       11.8484453918       14.8834273573
  H         5.3031606790        3.7149214471       14.9812869927
  H         6.7584965737        4.0724054771       14.2881489382
  H         2.8049181267        7.4574972871       15.0993341380
  H         3.7191710480        8.6523761794       15.0918943461
  H         0.0867654935        8.0019085361       13.3879958326
  H         5.2135789435       12.3258017179       11.5640514335
  H         4.2526806202       12.9027162239       10.4964847130
  H         7.2625920735       15.3029249893       10.0069750703
  H         5.9873193255       14.3964888191       10.2138267920
  H         6.8525596315       13.6302293178        8.3810639705
  H         6.7715083189       13.1888296743        6.9034873721
  H         3.4320034647       16.2134891000       11.8769240333
  H         3.8719820717       14.7063847636       11.9768215499
  H         9.9718539349       11.6112253658        6.7628685583
  H         8.9687530385       12.4698680971        7.5166423061
  H        10.9144905908        8.9694830771        6.3926864443
  H         9.4846510885        9.2027142984        5.7355870854
  H        12.9912281910        7.8265586582        7.2224513423
  H        11.8696449806        8.2661851548        8.1930579086
  H         0.7797234405       13.6566541269       10.0540732491
  H         2.0624647087       14.3522647798       10.5587454041
  H        -0.1745809598       12.0475283117       11.5947758654
  H        -1.1634780510       13.2475197782       11.3390175755
  H         9.7702829073        6.7514916059       10.5619005017
  H        11.0610586587        5.9036933063       10.5609047624
  H         8.3619041361        6.1136098885        7.5579917209
  H         8.8725519824        5.6778446125        8.9444844778
  H         1.9264576569        7.4649287897        9.4209355986
  H         2.2610041170        8.7123213860        8.6186909953
  H         0.1078961791        6.2192047015       10.9117836506
  H         4.1380545455       10.6189603071        8.7045618263
  H         5.4332496811       11.3742535204        8.2673074772
  H         9.1043764477        4.7164659093       12.3439492718
  H         9.3352036605        4.0755132441       13.7382576510
  H        10.2858695763        6.4493614664       12.9891201742
  H         1.1217662781        6.5007533507       11.9510223524
  H         1.5270424103        8.4295077969       12.9888721783
     120
 i =       29, time =       58.000, E =      -698.2218516605
  C         4.9286559674        8.2653258897       11.2929593350
  N         6.3650856725        7.8896557721       11.1213331078
  C         6.6775750801        6.7584782060       12.0436806145
  C         5.3784440597        5.9598979455       12.0541809105
  C         4.3683537956        7.1202112612       12.1992269633
 Cu         7.4301729349        9.5814241114       11.1415813939
  O         8.4218599235        9.2803834502       13.2648949487
  C         4.7254938982        9.7229224416       11.7774965789
  O         5.7443887865       10.4998717417       11.8872127369
  N         8.4310340879       11.1856534209       10.5137722768
  C         8.5113152663       12.3241939743       11.4821804768
  C         9.9233020455       12.8914758375       11.3295232273
  C        10.7514728283       11.6323580055       11.0482574241
  C         9.8372739154       10.8313277540       10.1037910576
  C        10.0436516357        9.3441299489       10.1356296567
  O        11.1966590774        8.8985302231        9.8508507250
  O         9.0477652385        8.5550778785       10.3590099963
  O         3.5681172155       10.0930323242       12.1060091405
  O         7.1658748509        8.8721912459       15.5885379037
  O         6.5208974375        6.4204383404       16.5645976034
  O        13.8348846186        9.7629933111        9.2701157878
  O         2.0664421091       10.9288481488        9.5775203682
  O        10.3887746322        7.2397122898       13.5023943933
  O         1.3875208561       11.6817383262       12.9562233284
  O         6.1375007371       11.5718002830       16.1162581124
  O        12.5092452477        7.3750133298       11.6898714443
  O         6.2596230229        4.0281279429       15.1169167484
  O         9.1054085264       11.7385933185       14.7263327059
  O         4.0435044816        9.8864540262       17.0613504627
  O         3.7019089626        7.7361992082       15.4075638272
  O         1.0275256331        7.8658396249       13.6683400190
  O         5.1241665339       10.5473383378        8.6467204070
  O         4.8890833132       13.1940996504       11.1777631915
  O         6.5185911884       14.8734480533        9.5295267343
  O         6.9524432276       12.8493451466        7.7947719345
  O         3.0834286731       15.2929733835       11.9599173176
  O         9.8965371511       12.4338997483        7.2423454617
  O        10.2430631970        9.6699090388        6.2040032116
  O        12.0328551216        7.8009599699        7.3301096861
  O         1.7130415245       13.8320816834        9.8022845481
  O        -0.6111814560       12.5872463317       10.8773182133
  O         0.7430833787        6.7547310843       10.9673704903
  O         2.4985165425        7.7820046812        8.6659793658
  O        10.0788589430        5.8238934723       10.6728478146
  O         8.0543916350        5.8990710769        8.4590889368
  O         8.6431086100        4.2430831815       13.0736464519
  H         7.5417583500        6.2209372741       11.6529176800
  H         6.9062851609        7.1569436859       13.0327606771
  H         4.4387003072        8.1691178064       10.3132056034
  H         4.2807270233        7.3929565712       13.2621275245
  H         3.3887966060        6.8845755105       11.7590582906
  H         5.3474782142        5.2764866517       12.9141068980
  H         5.2482600826        5.3807355849       11.1308301451
  H         7.7028659709       13.0285508435       11.2586768983
  H         8.3649048122       11.9472635869       12.5024777145
  H         9.9930336934       13.5815969291       10.4745919323
  H        10.2464338848       13.4054548835       12.2445988043
  H        11.7335698754       11.8384060800       10.6054955499
  H        10.9060173803       11.0771017426       11.9860203994
  H         9.9911225749       11.1656117303        9.0662907937
  H         7.9047369703       11.4596124610        9.6699705650
  H         6.4901574298        7.5528506388       10.1547582519
  H         7.8339387732        9.0040932922       14.0265700999
  H         9.2253269848        8.7773941188       13.3488944958
  H         6.7267923890        8.0597167858       15.9923918884
  H         6.6741704383        9.6948717395       15.8229819465
  H         7.3922098772        6.2296655936       16.9170991226
  H         6.1960082773        5.6948141493       15.9871357540
  H        13.4380334157        7.6691592875       11.6696166037
  H        12.0848897186        7.9358118176       10.9784061172
  H         2.3256523894       10.6221950016       10.4777232527
  H         1.9978648833       11.9124365286        9.6449975636
  H        11.2289024752        7.5299676949       13.0852898501
  H         5.2981134392       11.1168317481       16.3703525185
  H         6.2659639790       12.2169848088       16.8328910525
  H         2.1458442052       11.1690347879       12.7744512002
  H         1.7537287923       12.5339195978       13.1674971453
  H        12.9162157730        9.7550339753        9.6049893193
  H        13.9310813254       10.6190099099        8.7894179715
  H         3.2132185945        9.9531702941       17.5227425126
  H         4.2983413972        8.9636722120       17.3338245871
  H         9.1892122987       10.7748763532       14.6757152211
  H         8.1481133724       11.8354607584       14.8776687084
  H         5.3736058524        3.7236839062       14.9360266419
  H         6.7118425615        4.0137125699       14.2178377308
  H         2.7988863932        7.4182555100       15.1443223132
  H         3.7364705581        8.6478307445       15.0712755369
  H         0.1312837441        8.1003619330       13.3477014941
  H         5.2046717914       12.3418094759       11.5646381358
  H         4.2622719779       12.8847539150       10.4920039828
  H         7.2474731485       15.2881036199       10.0007515760
  H         5.9872647650       14.3785418312       10.2094625722
  H         6.8609540626       13.6327058690        8.3780053116
  H         6.7790154445       13.1901183467        6.9025663218
  H         3.4274075743       16.1875033940       11.8813931205
  H         3.8711730794       14.7024080006       11.9766368391
  H         9.9868556717       11.5812857339        6.7610066122
  H         8.9395134823       12.4628840110        7.5083235713
  H        10.9047286294        8.9689283634        6.4284110797
  H         9.5587469184        9.2225725237        5.7130230883
  H        13.0290781722        7.8005418523        7.2203950966
  H        11.8928568435        8.3297780287        8.2074836956
  H         0.7721206727       13.6771322686       10.0490003546
  H         2.0629079578       14.3604136256       10.5530785972
  H        -0.1919241942       12.0418815629       11.5686379278
  H        -1.1806264312       13.2352139932       11.3157631774
  H         9.7715419820        6.7590867973       10.5645456612
  H        11.0483044042        5.8919302784       10.5561452109
  H         8.3630095662        6.0895149311        7.5472874657
  H         8.8858246910        5.6826867876        8.9511809027
  H         1.8612012090        7.4802506483        9.3619429214
  H         2.2657525283        8.7353336885        8.5869718553
  H        -0.0642052104        5.9869048037       10.8937753526
  H         4.1333101632       10.6133627946        8.6887195931
  H         5.4436015503       11.3859690050        8.2605417212
  H         9.1101146208        4.7140024859       12.3516290362
  H         9.3324159154        4.0182158379       13.7165858043
  H        10.2813422047        6.4569786691       12.9488779273
  H         1.0791521674        6.5944273213       11.7493224958
  H         1.4151931811        8.4296787672       12.9776169899
     120
 i =       30, time =       60.000, E =      -698.1994031116
  C         4.9283769822        8.2647394063       11.2955044990
  N         6.3645151053        7.8865115371       11.1134431617
  C         6.6797515514        6.7565879565       12.0503811617
  C         5.3792235499        5.9521189419       12.0448337522
  C         4.3783669508        7.1229411597       12.1961794951
 Cu         7.4345484010        9.5844111025       11.1443671633
  O         8.4188465136        9.2761638040       13.2583255489
  C         4.7125147110        9.7355101357       11.7822522465
  O         5.7559852961       10.4917645611       11.8945584544
  N         8.4265514993       11.1843409785       10.5136811715
  C         8.5145000103       12.3226145256       11.4804974598
  C         9.9249962107       12.8929002420       11.3294053974
  C        10.7561634645       11.6371535526       11.0538399678
  C         9.8376187834       10.8376598044       10.1062924525
  C        10.0422911358        9.3493318637       10.1376636419
  O        11.1943167649        8.8969351760        9.8539488661
  O         9.0591941750        8.5536463724       10.3576094472
  O         3.5667390183       10.0936659422       12.1176703248
  O         7.1679142522        8.8740382045       15.5885206102
  O         6.5208770065        6.4191836713       16.5733497999
  O        13.8440706066        9.7637582121        9.2708722597
  O         2.0828473084       10.9268772967        9.5618685578
  O        10.3880928259        7.2347943397       13.5041985999
  O         1.3827775839       11.6871750949       12.9537990287
  O         6.1345514782       11.5772103885       16.1267376178
  O        12.5117186142        7.3766307475       11.6829033619
  O         6.2716953533        4.0304484415       15.1095521230
  O         9.1050145386       11.7503218796       14.7213295780
  O         4.0497417290        9.8938693981       17.0740319457
  O         3.6965471516        7.7285579149       15.4234929117
  O         1.0185175190        7.8694800101       13.6624967575
  O         5.1210915028       10.5459079141        8.6359074387
  O         4.8879226032       13.1906107973       11.1719754835
  O         6.5189496458       14.8743139929        9.5301934188
  O         6.9478699274       12.8480590366        7.7919256440
  O         3.0813891243       15.2877274368       11.9624522212
  O         9.8929822066       12.4344220681        7.2454838695
  O        10.2396182626        9.6717681871        6.2074531609
  O        12.0316145459        7.8144291866        7.3369241878
  O         1.7107005357       13.8226663854        9.8121893614
  O        -0.6123711621       12.5903591087       10.8792493517
  O         0.7267688010        6.7506068655       10.9665790442
  O         2.4740095803        7.7831538184        8.6363444894
  O        10.0666590481        5.8324321792       10.6822358259
  O         8.0565478641        5.8963320476        8.4669776044
  O         8.6457866531        4.2413132422       13.0811914061
  H         7.5594612464        6.2287553647       11.6665687270
  H         6.8981810279        7.1659770886       13.0454743842
  H         4.4189083807        8.1524579376       10.3257917495
  H         4.2694871604        7.3785476094       13.2552925324
  H         3.3977561456        6.8745626057       11.7757348277
  H         5.3368880766        5.2747425297       12.9037179364
  H         5.2519637932        5.3685838150       11.1193792821
  H         7.7034845296       13.0276428085       11.2591186470
  H         8.3762881425       11.9389203393       12.4980143554
  H         9.9979659641       13.5789255757       10.4702518024
  H        10.2386414881       13.4118535852       12.2429344487
  H        11.7361118721       11.8403244540       10.6066355227
  H        10.9096094100       11.0869415569       11.9938065059
  H         9.9837389192       11.1785967126        9.0697249325
  H         7.9035242250       11.4533209570        9.6676055079
  H         6.4928929631        7.5530584588       10.1467736116
  H         7.8558555781        8.9901297136       14.0123295424
  H         9.3006573233        8.7886830859       13.4128358714
  H         6.7165359659        8.0884015662       16.0123856231
  H         6.6677522360        9.6806630037       15.8217893912
  H         7.3860781076        6.2609392942       16.8816383872
  H         6.1411606008        5.7093780186       16.0178206598
  H        13.4297038239        7.6679877895       11.7003650337
  H        12.0996730859        7.9303430876       10.9923204571
  H         2.3163048717       10.6345409613       10.4719546754
  H         2.0060196935       11.9183436296        9.6106778705
  H        11.2383383807        7.4714166016       13.0907216175
  H         5.2844160994       11.1211886243       16.3768016032
  H         6.2503985451       12.2516737806       16.8139873966
  H         2.2054795601       11.1255243894       12.7708707419
  H         1.7542410354       12.5424081771       13.1471664459
  H        12.9245359256        9.7280756087        9.6012016515
  H        13.9206948188       10.6118332974        8.7585504679
  H         3.2109062494        9.9350663008       17.4827562464
  H         4.2376317398        8.9409486649       17.3413118453
  H         9.2145418189       10.7699688275       14.6926115772
  H         8.1443140811       11.8245601978       14.8774466383
  H         5.4081180323        3.7169368371       14.8856951278
  H         6.6556482029        3.9590729386       14.1894037008
  H         2.8185008123        7.3950929168       15.1954816451
  H         3.7488074869        8.6480528052       15.0537341122
  H         0.1554671459        8.1760659675       13.3402234838
  H         5.2011215569       12.3482281471       11.5713959289
  H         4.2703886459       12.8701039036       10.4894764643
  H         7.2466212615       15.2820659298       10.0049681653
  H         5.9915576387       14.3618127620       10.2019565230
  H         6.8652492706       13.6584117899        8.3907938084
  H         6.7867164008       13.1907382199        6.8970548053
  H         3.4297412871       16.1787336012       11.8825550812
  H         3.8669610394       14.6977723766       11.9720385038
  H        10.0041948137       11.5495171488        6.7602477848
  H         8.9296454808       12.4594736557        7.4856981783
  H        10.8977327504        8.9698714292        6.4666232418
  H         9.6083151448        9.2264946357        5.6722738786
  H        13.0182396511        7.7800981812        7.2247854851
  H        11.9253432740        8.3506175702        8.1651073849
  H         0.7670727637       13.6853073240       10.0457273302
  H         2.0676677669       14.3728567083       10.5456335491
  H        -0.1998903773       12.0395912762       11.5544407979
  H        -1.2017715273       13.2196566850       11.3048355183
  H         9.7709210533        6.7705923700       10.5672065675
  H        11.0320762093        5.8791329813       10.5541767619
  H         8.3583438137        6.0629528839        7.5539941656
  H         8.8835757103        5.6917909275        8.9504504238
  H         1.8085215994        7.4956842787        9.2879194897
  H         2.2754106382        8.7471341317        8.5542173129
  H        -0.1117061144        5.8733115016       10.8819805500
  H         4.1524286656       10.6121918816        8.6723186616
  H         5.4541351562       11.3985551090        8.2518430436
  H         9.1152432615        4.7063006379       12.3565546043
  H         9.3347198035        3.9605591902       13.6975389043
  H        10.2524017881        6.4446425948       12.9000185240
  H         1.1555595629        6.6335576985       11.8279086407
  H         1.3559946298        8.4379417489       12.9674368390
     120
 i =       31, time =       62.000, E =      -698.2081797146
  C         4.9278179121        8.2632640235       11.2985942390
  N         6.3647046670        7.8847965302       11.1049839992
  C         6.6820877358        6.7546986100       12.0549079064
  C         5.3802695343        5.9466205372       12.0366301405
  C         4.3859951422        7.1248639731       12.1915424117
 Cu         7.4390402697        9.5870044071       11.1472403872
  O         8.4196834348        9.2716600365       13.2511601369
  C         4.7014682868        9.7448544292       11.7884298757
  O         5.7676988399       10.4832550263       11.9006461890
  N         8.4224447987       11.1833909922       10.5131422293
  C         8.5169210491       12.3218989209       11.4787608347
  C         9.9266426522       12.8944304733       11.3291028881
  C        10.7603370624       11.6417474856       11.0595624932
  C         9.8370558478       10.8437141397       10.1095863569
  C        10.0418629412        9.3522829667       10.1376732333
  O        11.1924538375        8.8956978693        9.8571633611
  O         9.0702964607        8.5535510315       10.3571157300
  O         3.5636067970       10.0937833969       12.1291001919
  O         7.1689972780        8.8754921353       15.5886394633
  O         6.5148224310        6.4217462975       16.5817526718
  O        13.8543104345        9.7660710995        9.2708004936
  O         2.1000429453       10.9253001414        9.5463025328
  O        10.3873453825        7.2271917912       13.5044035367
  O         1.3793224182       11.6885250248       12.9506112731
  O         6.1302390672       11.5815885241       16.1372447241
  O        12.5142690589        7.3772952700       11.6768767898
  O         6.2869567250        4.0326671650       15.0992031269
  O         9.1049299541       11.7610052073       14.7165845781
  O         4.0604277420        9.8975287876       17.0870581893
  O         3.6926039582        7.7217826530       15.4391935000
  O         1.0081618284        7.8736901155       13.6558274866
  O         5.1194084967       10.5456867695        8.6251065840
  O         4.8865527816       13.1881982020       11.1659977115
  O         6.5180277884       14.8741102059        9.5303099110
  O         6.9429016906       12.8469954326        7.7899768655
  O         3.0784934751       15.2806801538       11.9653352767
  O         9.8887688915       12.4320515060        7.2475793363
  O        10.2391349337        9.6753059744        6.2137089139
  O        12.0325064133        7.8281134934        7.3438173385
  O         1.7090813874       13.8137243464        9.8221840411
  O        -0.6144537338       12.5942276617       10.8779532285
  O         0.7007872468        6.7382654662       10.9622902639
  O         2.4491952657        7.7861748879        8.6070791183
  O        10.0540795910        5.8405834469       10.6924254011
  O         8.0586671588        5.8936931320        8.4745550291
  O         8.6480899567        4.2400022916       13.0878897518
  H         7.5752304948        6.2382998922       11.6835563900
  H         6.8902160420        7.1725257616       13.0554970551
  H         4.4005732866        8.1476727487       10.3349461325
  H         4.2603947783        7.3699296385       13.2476610562
  H         3.3990528325        6.8569965733       11.8037488944
  H         5.3222579618        5.2698016762       12.8951534979
  H         5.2556939475        5.3627515750       11.1082623067
  H         7.7067891637       13.0283840147       11.2617963257
  H         8.3896815358       11.9292636858       12.4949403544
  H        10.0013929413       13.5772123334       10.4675195763
  H        10.2319186568       13.4200929126       12.2416471145
  H        11.7373823919       11.8422298774       10.6060296427
  H        10.9145584218       11.0953189045       12.0014133873
  H         9.9818323397       11.1936797949        9.0693672739
  H         7.9044973544       11.4520178862        9.6701548921
  H         6.5004085223        7.5523168592       10.1420183419
  H         7.8689378076        8.9753909036       14.0201479686
  H         9.3229974683        8.8029170426       13.4595939592
  H         6.7150114370        8.1232309270       16.0194737540
  H         6.6694127045        9.6694699448       15.8253930418
  H         7.4525620499        6.2520085065       16.8598962236
  H         6.1179061264        5.7088797647       16.0493980414
  H        13.4394319346        7.6708777192       11.7324667034
  H        12.0984482960        7.9416978942       10.9857874963
  H         2.3059448700       10.6558849923       10.4551775381
  H         2.0104965635       11.9118388270        9.5811183611
  H        11.2767512635        7.4336686759       13.0988118770
  H         5.2872554295       11.1386527317       16.3827044343
  H         6.2387396867       12.2859390166       16.7998617888
  H         2.2322137686       11.1070041140       12.7727479583
  H         1.7680554933       12.5911471022       13.1351548117
  H        12.9234976985        9.7071839236        9.5928131160
  H        13.9054253346       10.5717241659        8.7514537472
  H         3.1219911320        9.9508164463       17.4722138084
  H         4.1919170363        8.9582377280       17.3153925651
  H         9.2353231551       10.7846077725       14.7029850211
  H         8.1405703370       11.8144482328       14.8820178940
  H         5.3753874857        3.6873854276       14.8458255008
  H         6.6210694235        3.9202070657       14.1974592651
  H         2.8214635589        7.3782413192       15.2378137362
  H         3.7491628522        8.6169154564       15.0511208599
  H         0.1200355492        8.2231697453       13.3720665553
  H         5.2065276460       12.3397559393       11.5872605096
  H         4.2711787280       12.8566313206       10.4825663504
  H         7.2637982580       15.2862842693       10.0220316773
  H         6.0003852061       14.3477099719       10.1913103459
  H         6.8686548763       13.6725405931        8.3925249593
  H         6.7942987991       13.1911557582        6.8886207044
  H         3.4395460810       16.1908222548       11.8802277811
  H         3.8618053654       14.6893228679       11.9632483235
  H        10.0161548233       11.5581088149        6.7837063074
  H         8.9376860761       12.4583071924        7.4503312292
  H        10.8874583023        8.9809248271        6.5025773166
  H         9.6122956239        9.2010534523        5.5932133091
  H        12.9720816662        7.7647719747        7.2305120782
  H        11.9561961574        8.3557712918        8.1161584080
  H         0.7610383157       13.6810237199       10.0480355341
  H         2.0735393040       14.3865129575       10.5357074918
  H        -0.1906107325       12.0303310029       11.5685322844
  H        -1.2330475528       13.2066687042       11.3128986513
  H         9.7686945386        6.7875277910       10.5692283703
  H        11.0187202836        5.8668124468       10.5538080444
  H         8.3493726565        6.0364580026        7.5685138581
  H         8.8796215487        5.7009505477        8.9527754588
  H         1.7509941113        7.5026065906        9.2199161392
  H         2.2903312187        8.7416084828        8.5217367419
  H        -0.0068205436        5.9099644679       10.8947759129
  H         4.1568894776       10.6183403909        8.6568340357
  H         5.4559348569       11.3889849451        8.2513560036
  H         9.1197105905        4.6917873661       12.3601973202
  H         9.3462239470        3.9014217196       13.6841772445
  H        10.2022799297        6.4645781094       12.8814207309
  H         1.2260819556        6.6567607509       11.9298868856
  H         1.3860440682        8.4693873379       12.9362475712
     120
 i =       32, time =       64.000, E =      -698.1954791973
  C         4.9264561233        8.2613571822       11.3014153842
  N         6.3656206369        7.8845963968       11.0969637399
  C         6.6846002924        6.7531696479       12.0572981047
  C         5.3818293681        5.9436012149       12.0297307276
  C         4.3907689489        7.1251454359       12.1858225190
 Cu         7.4436038449        9.5891301230       11.1501726916
  O         8.4252567425        9.2659629230       13.2448215679
  C         4.6953819846        9.7497166850       11.7955597827
  O         5.7782456108       10.4745174399       11.9054735471
  N         8.4194278005       11.1829143283       10.5126442617
  C         8.5185460591       12.3219684251       11.4771648935
  C         9.9281545928       12.8962385812       11.3285518250
  C        10.7636834964       11.6459473850       11.0652093373
  C         9.8357931524       10.8492521816       10.1130935073
  C        10.0433515990        9.3535067832       10.1355760658
  O        11.1913950907        8.8950708473        9.8603830473
  O         9.0799503138        8.5544615891       10.3577105868
  O         3.5579285334       10.0938876048       12.1403429014
  O         7.1702601499        8.8773077567       15.5880527951
  O         6.5102210958        6.4271624389       16.5927814319
  O        13.8639796688        9.7665306758        9.2722587202
  O         2.1182379349       10.9243183903        9.5292172838
  O        10.3885765796        7.2179494314       13.5023723222
  O         1.3809536584       11.6892404525       12.9472695395
  O         6.1259370817       11.5858172598       16.1473521519
  O        12.5174465547        7.3775496849       11.6714230790
  O         6.2971475999        4.0322149716       15.0872252842
  O         9.1047146482       11.7709341975       14.7123750254
  O         4.0661934492        9.9013508147       17.1029272743
  O         3.6911174174        7.7148450000       15.4550576555
  O         0.9966729160        7.8819983664       13.6441368504
  O         5.1194139840       10.5456861433        8.6144886608
  O         4.8853824701       13.1853785389       11.1604850708
  O         6.5183353721       14.8743385188        9.5308054116
  O         6.9374402682       12.8471843168        7.7890937746
  O         3.0755592320       15.2745259024       11.9682028140
  O         9.8857561668       12.4280950511        7.2488042698
  O        10.2364852363        9.6774565042        6.2182164883
  O        12.0311569042        7.8391929993        7.3464191604
  O         1.7081773727       13.8050739686        9.8321176101
  O        -0.6171410309       12.5981361542       10.8758388748
  O         0.6735296240        6.7193519031       10.9637393426
  O         2.4246621835        7.7893834117        8.5773136210
  O        10.0410635459        5.8486983014       10.7031629708
  O         8.0594002827        5.8912019757        8.4828466590
  O         8.6508257484        4.2385178823       13.0948727458
  H         7.5866269503        6.2491377732       11.7034079101
  H         6.8799256024        7.1740014085       13.0558197031
  H         4.3881380388        8.1558350245       10.3421038349
  H         4.2591853221        7.3688515358       13.2452600523
  H         3.3915160808        6.8344393209       11.8345844824
  H         5.3054234940        5.2615926733       12.8883834030
  H         5.2596672813        5.3659514085       11.0995055165
  H         7.7117632424       13.0307141312       11.2677734173
  H         8.4034153722       11.9203520304       12.4931755207
  H        10.0029955007       13.5767265278       10.4663137268
  H        10.2267331433       13.4298554657       12.2408464088
  H        11.7380729301       11.8443119436       10.6041073831
  H        10.9208726789       11.1013321888       12.0082448516
  H         9.9849382547       11.2078616531        9.0721840989
  H         7.9035673919       11.4579975610        9.6707683430
  H         6.5111338476        7.5489261772       10.1364858413
  H         7.8744080717        8.9672109502       14.0375344849
  H         9.2767952465        8.8286005197       13.4747074291
  H         6.7103616235        8.1333229401       16.0261046325
  H         6.6727277041        9.6801343760       15.8350886755
  H         7.4747543131        6.2244962008       16.8127199285
  H         6.1250545311        5.6887753938       16.0757534731
  H        13.4486930481        7.6746950636       11.7616253383
  H        12.0900262100        7.9639696510       10.9682181685
  H         2.2992132001       10.6776435604       10.4491924827
  H         2.0105645346       11.8998484081        9.5563182697
  H        11.3066793489        7.4044733444       13.1218201950
  H         5.2891977044       11.1597100963       16.3936744773
  H         6.2292339932       12.3145883753       16.7860384598
  H         2.1954346596       11.1398164124       12.7862298288
  H         1.7640610244       12.5993622866       13.1133243652
  H        12.9278799419        9.6920812095        9.5759101023
  H        13.8909070284       10.5521434159        8.7347696567
  H         3.0893864492        9.9889639988       17.4295315852
  H         4.1708658928        8.9641392013       17.2726554096
  H         9.2517553472       10.8164582213       14.7066903718
  H         8.1432265690       11.8051956785       14.8898407632
  H         5.3724183841        3.6741390430       14.8515200071
  H         6.6403968729        3.8970188735       14.1895674782
  H         2.7928603600        7.3629946209       15.2669900157
  H         3.7375000547        8.5777919788       15.0533257080
  H         0.0763831612        8.2334622214       13.4458391479
  H         5.2119869546       12.3376565266       11.5994717597
  H         4.2683462763       12.8448782614       10.4754056302
  H         7.2640651427       15.2807380629       10.0296066392
  H         6.0087394760       14.3324827664       10.1848780286
  H         6.8718708026       13.6613073689        8.3730447815
  H         6.8022899401       13.1888964096        6.8852428016
  H         3.4415996176       16.1829415654       11.8781683011
  H         3.8587193931       14.6757998661       11.9499779180
  H        10.0254261088       11.5856212069        6.8172672144
  H         8.9302190839       12.4610714861        7.4124824950
  H        10.8747872013        8.9956108766        6.5323621490
  H         9.6503588004        9.2005697681        5.5475537606
  H        12.9757917607        7.7461660852        7.2219497103
  H        11.9714041669        8.4019393581        8.1475567267
  H         0.7577679539       13.6663905788       10.0583024435
  H         2.0768275649       14.3989952473       10.5233132475
  H        -0.1814090019       12.0382128196       11.5824662627
  H        -1.2604838528       13.1821151536       11.3301638126
  H         9.7685309186        6.8012897977       10.5715723693
  H        11.0080852766        5.8563174884       10.5554377829
  H         8.3428887756        6.0144664249        7.5655897145
  H         8.8887958954        5.7062837808        8.9686970969
  H         1.6854932262        7.5016194362        9.1627493131
  H         2.3037414749        8.7439642314        8.4887446817
  H         0.2030109791        6.0564844236       10.9306376114
  H         4.1358392344       10.6317002277        8.6432593508
  H         5.4558251381       11.3728773589        8.2516938114
  H         9.1270085388        4.6724445079       12.3592417863
  H         9.3503929704        3.8492586272       13.6608998534
  H        10.1358939507        6.5158480948       12.8909328327
  H         1.2087311704        6.6782526759       11.9104166636
  H         1.4553147056        8.4736701933       12.9435056803
     120
 i =       33, time =       66.000, E =      -698.2295647686
  C         4.9240549267        8.2595233248       11.3033052935
  N         6.3672343601        7.8857389462       11.0900701520
  C         6.6867426930        6.7523153677       12.0573058672
  C         5.3839969834        5.9430168461       12.0247184370
  C         4.3918997093        7.1231818316       12.1800193955
 Cu         7.4481861294        9.5907380563       11.1531317699
  O         8.4304412419        9.2604110459       13.2402808953
  C         4.6951167794        9.7494418333       11.8035722712
  O         5.7868979650       10.4658951793       11.9091363903
  N         8.4177695170       11.1832040035       10.5122167461
  C         8.5196265757       12.3225805243       11.4761380393
  C         9.9294643320       12.8985165139       11.3279367281
  C        10.7660550214       11.6495630332       11.0706076304
  C         9.8342077089       10.8539602166       10.1163422732
  C        10.0466707707        9.3538459225       10.1316005029
  O        11.1918814539        8.8950628052        9.8633547145
  O         9.0875257181        8.5561181999       10.3595231900
  O         3.5501992579       10.0941606130       12.1512331459
  O         7.1711281213        8.8803704266       15.5870460543
  O         6.5088382970        6.4338365705       16.6060921334
  O        13.8726369535        9.7644337684        9.2757720171
  O         2.1374221196       10.9232637186        9.5107833608
  O        10.3933474873        7.2104863918       13.5005824868
  O         1.3845106736       11.6919908529       12.9443811144
  O         6.1229417161       11.5907216641       16.1566078087
  O        12.5210793295        7.3788863945       11.6651752310
  O         6.3012813126        4.0286889950       15.0735340387
  O         9.1040779631       11.7823771830       14.7088542339
  O         4.0655106505        9.9080527615       17.1209294231
  O         3.6890300896        7.7041330111       15.4718482777
  O         0.9846295361        7.8945466774       13.6272129657
  O         5.1178186051       10.5442947994        8.6045433783
  O         4.8843940663       13.1812907380       11.1555638715
  O         6.5200189002       14.8750552100        9.5317720879
  O         6.9317679137       12.8473714752        7.7882398998
  O         3.0730185308       15.2691493121       11.9708778409
  O         9.8833978378       12.4266371638        7.2511813197
  O        10.2308702886        9.6784077550        6.2199585302
  O        12.0280869995        7.8508705806        7.3489961299
  O         1.7077080445       13.7962403723        9.8416202819
  O        -0.6203116931       12.6016512360       10.8746323926
  O         0.6707942396        6.7279932019       10.9734514471
  O         2.4000787535        7.7912751110        8.5484010442
  O        10.0277282779        5.8569758507       10.7138635821
  O         8.0597087367        5.8888461649        8.4917786531
  O         8.6541235489        4.2367352343       13.1023129917
  H         7.5965064572        6.2576233471       11.7223738291
  H         6.8670811416        7.1725909162       13.0496822891
  H         4.3837884036        8.1756818325       10.3464837808
  H         4.2706225048        7.3743101438       13.2456373758
  H         3.3813591463        6.8119331115       11.8627804525
  H         5.2890093807        5.2535023510       12.8792924673
  H         5.2636188655        5.3771580781       11.0911272841
  H         7.7155905947       13.0355413345       11.2770011385
  H         8.4158696331       11.9146111146       12.4912547948
  H        10.0028582105       13.5780157016       10.4655204422
  H        10.2228309306       13.4396104004       12.2390099569
  H        11.7379984151       11.8464970901       10.6017613180
  H        10.9282746012       11.1049996184       12.0132853592
  H         9.9917043598       11.2189841460        9.0824604806
  H         7.9007931282       11.4702769957        9.6684515655
  H         6.5225078758        7.5432340222       10.1296309517
  H         7.8795489284        8.9772739211       14.0415890176
  H         9.2339322974        8.8360113954       13.4665407770
  H         6.7034791309        8.1167309668       16.0319825132
  H         6.6863489518        9.7005293025       15.8458151241
  H         7.4300372891        6.1931081646       16.7422488639
  H         6.1575073862        5.6615210811       16.0986887136
  H        13.4400092233        7.6764426197       11.7821775954
  H        12.0935085430        7.9759569560       10.9671432350
  H         2.2964251986       10.6962121319       10.4544531478
  H         2.0048901480       11.8982889000        9.5342511123
  H        11.3051189420        7.3733672273       13.1590335938
  H         5.2706045200       11.1727086346       16.4147587322
  H         6.2221184343       12.3354198371       16.7706056310
  H         2.1468808427       11.1844507271       12.7997392959
  H         1.7396367059       12.5653782079       13.0823244590
  H        12.9391673454        9.6816885531        9.5534507911
  H        13.8794404622       10.5665355707        8.6975750182
  H         3.1416484651       10.0369884389       17.3537400427
  H         4.1705769208        8.9267947953       17.2229589993
  H         9.2712060881       10.8306173765       14.7037256055
  H         8.1495338767       11.7989130313       14.9008248331
  H         5.4184344515        3.6847598348       14.9015951456
  H         6.7074082505        3.8892766290       14.1695704159
  H         2.7769276353        7.3650783422       15.2931072116
  H         3.7178982307        8.5759179369       15.0391610798
  H         0.0635901886        8.2144753694       13.5439905918
  H         5.2119469196       12.3519695053       11.6001216151
  H         4.2683692022       12.8365418899       10.4750054102
  H         7.2459090896       15.2650438709       10.0262372856
  H         6.0154939692       14.3166180340       10.1829756759
  H         6.8730955366       13.6448319953        8.3485611551
  H         6.8096652471       13.1833452621        6.8858972137
  H         3.4356501276       16.1541449777       11.8766858931
  H         3.8524769913       14.6615971131       11.9322511327
  H        10.0429253700       11.5683003767        6.8256676288
  H         8.9039643677       12.4684611303        7.3749639434
  H        10.8674489344        9.0038855378        6.5568811537
  H         9.7286803759        9.2307996305        5.5472663902
  H        13.0106271831        7.7267069275        7.2039484348
  H        11.9813964798        8.4390880310        8.1876061985
  H         0.7623936440       13.6447241523       10.0773067652
  H         2.0762120085       14.4111425846       10.5118401516
  H        -0.1806324141       12.0725568518       11.5782493119
  H        -1.2765827862       13.1410933084       11.3473101480
  H         9.7721069768        6.8074813721       10.5751599391
  H        10.9942225274        5.8485608318       10.5608694677
  H         8.3372122734        5.9948747472        7.5569194060
  H         8.8975307089        5.7113557602        8.9883631645
  H         1.6329609529        7.5065209643        9.1001943007
  H         2.3105632664        8.7638711995        8.4571897087
  H         0.1002748645        5.7576774284       10.9481781099
  H         4.1287584052       10.6483432776        8.6316187017
  H         5.4655634039       11.3791873310        8.2398497630
  H         9.1367589171        4.6491857571       12.3530767982
  H         9.3446969510        3.8060605148       13.6266606866
  H        10.0498577984        6.5535620750       12.8882353951
  H         1.1086930246        6.7039252791       11.7709668140
  H         1.5168953691        8.4389321429       13.0059591099
     120
 i =       34, time =       68.000, E =      -698.2009424641
  C         4.9207321116        8.2581988661       11.3039737836
  N         6.3695443737        7.8878290934       11.0844890211
  C         6.6879101168        6.7522596751       12.0544932438
  C         5.3867072804        5.9448022291       12.0218937248
  C         4.3888957010        7.1187531039       12.1751873561
 Cu         7.4527419480        9.5917991321       11.1560872124
  O         8.4298805537        9.2574722793       13.2365650305
  C         4.6996100868        9.7441634216       11.8127891014
  O         5.7933153181       10.4576959648       11.9117838576
  N         8.4172409109       11.1847248560       10.5113860434
  C         8.5204437440       12.3236365114       11.4760128400
  C         9.9304793458       12.9014109759       11.3274170474
  C        10.7674159513       11.6524495690       11.0755693397
  C         9.8327222000       10.8573923213       10.1194357894
  C        10.0513585465        9.3541471694       10.1261635394
  O        11.1945375941        8.8955927212        9.8657730790
  O         9.0927350790        8.5583122783       10.3626315044
  O         3.5420346029       10.0944014172       12.1615418783
  O         7.1702422177        8.8839416459       15.5867030726
  O         6.5061414891        6.4407049416       16.6193548602
  O        13.8812506298        9.7636606156        9.2783251599
  O         2.1570785835       10.9221665042        9.4930502729
  O        10.3992405051        7.2047806011       13.5006834802
  O         1.3814424152       11.6968030424       12.9423161270
  O         6.1199369011       11.5953718676       16.1650228718
  O        12.5240716257        7.3811023108       11.6579567621
  O         6.3064560248        4.0241370102       15.0569540217
  O         9.1035224948       11.7953489044       14.7060287393
  O         4.0661746824        9.9134320918       17.1395501389
  O         3.6857082779        7.6922978242       15.4888618376
  O         0.9731361252        7.9067993676       13.6098797515
  O         5.1144331135       10.5428372772        8.5944299967
  O         4.8834130974       13.1768915144       11.1509548767
  O         6.5206751255       14.8747360033        9.5322577632
  O         6.9262973503       12.8453042340        7.7862815775
  O         3.0702700441       15.2620055163       11.9734099166
  O         9.8800370561       12.4264142795        7.2541553971
  O        10.2263880847        9.6809115958        6.2234277284
  O        12.0276159578        7.8648615184        7.3539624957
  O         1.7077142416       13.7868925754        9.8502749838
  O        -0.6240411303       12.6050879955       10.8733445421
  O         0.6576713009        6.7273321648       10.9732370925
  O         2.3748968888        7.7933119295        8.5202262238
  O        10.0139907734        5.8650057636       10.7241882304
  O         8.0607763405        5.8866588560        8.5004990917
  O         8.6572747371        4.2354479628       13.1091664572
  H         7.6075725332        6.2606465991       11.7363102447
  H         6.8531987132        7.1735297588       13.0465636638
  H         4.3865142522        8.2038752179       10.3447461745
  H         4.2963708734        7.3835224805       13.2424086262
  H         3.3753952919        6.7947916193       11.8855544883
  H         5.2757628689        5.2478515550       12.8653102205
  H         5.2670839570        5.3933065884       11.0798023587
  H         7.7166020181       13.0425327121       11.2888941269
  H         8.4255353355       11.9133020904       12.4892619880
  H        10.0013653113       13.5809722132       10.4641035625
  H        10.2200048123       13.4480615024       12.2353605545
  H        11.7365393804       11.8485626194       10.5999583470
  H        10.9362153115       11.1068562049       12.0160464396
  H        10.0007620629       11.2280581599        9.0961542769
  H         7.9009424308       11.4845514979        9.6690142651
  H         6.5311721665        7.5379080561       10.1257110365
  H         7.8813520401        9.0070415257       14.0301342406
  H         9.2813725504        8.7848992712       13.4555335294
  H         6.7092695479        8.1032165024       16.0225376686
  H         6.7166599872        9.7129061517       15.8544375901
  H         7.4071674858        6.1566733915       16.6768350278
  H         6.1984592435        5.6451039089       16.1200630269
  H        13.4281012214        7.6817059078       11.7935838831
  H        12.1120914597        7.9744226184       10.9865737458
  H         2.2941935876       10.7141625973       10.4470268247
  H         1.9950228953       11.9032956621        9.5125469804
  H        11.2959259453        7.3378699956       13.1888654186
  H         5.2512018230       11.1841323119       16.4397917096
  H         6.2191236790       12.3551158568       16.7590107578
  H         2.1942774435       11.1589340937       12.7914721975
  H         1.7233920126       12.5724672133       13.0574816146
  H        12.9415059812        9.6741236476        9.5334646197
  H        13.8711475606       10.5573590246        8.6794156635
  H         3.1726409291       10.0949862312       17.2820855079
  H         4.1721167156        8.9117334908       17.1600073860
  H         9.2941166997       10.8288018438       14.6945054423
  H         8.1510532108       11.7961476825       14.9162344509
  H         5.4384965994        3.6864755324       14.9629141906
  H         6.7842595796        3.9001073026       14.1859550663
  H         2.7816755309        7.3829736601       15.3189357193
  H         3.6930140552        8.5753501992       15.0256919388
  H         0.0652832656        8.1965845558       13.6382527072
  H         5.2113705934       12.3676548161       11.5964023734
  H         4.2690707021       12.8294552361       10.4786456295
  H         7.2443393014       15.2589769074       10.0338156394
  H         6.0232062212       14.3050982371       10.1788287129
  H         6.8701074709       13.6567301847        8.3452556300
  H         6.8143241708       13.1763786362        6.8809423604
  H         3.4372410612       16.1445101652       11.8719894327
  H         3.8387603428       14.6494482821       11.9111014439
  H        10.0613569667       11.5303275973        6.8211039268
  H         8.8921118827       12.4758408366        7.3342346318
  H        10.8662140908        9.0091321341        6.5765053330
  H         9.7857369265        9.2443149238        5.5193489338
  H        12.9990457870        7.7193775099        7.1925170684
  H        11.9941864118        8.4285804348        8.1824395189
  H         0.7726517779       13.6186767301       10.1054204004
  H         2.0718963198       14.4236535309       10.5042375158
  H        -0.1733959559       12.1111700619       11.5709539202
  H        -1.2940888020       13.0974633562       11.3650843007
  H         9.7762428581        6.8144540940       10.5790900539
  H        10.9769946058        5.8436890436       10.5711155508
  H         8.3281138693        5.9745500618        7.5669597616
  H         8.8910731950        5.7197456115        8.9996351418
  H         1.5961649934        7.5221732159        9.0318229786
  H         2.3104986537        8.7727654710        8.4322811230
  H         0.0901387741        5.6119298741       10.9721912650
  H         4.1460496176       10.6661686149        8.6227083734
  H         5.4779034888       11.3891859216        8.2240924392
  H         9.1426819277        4.6208179599       12.3456681720
  H         9.3448878370        3.7612216975       13.5968759804
  H         9.9557187623        6.5777876218       12.8677702098
  H         1.0753350694        6.7217265302       11.7744093634
  H         1.5663468817        8.4073781421       13.0781972223
     120
 i =       35, time =       70.000, E =      -698.2141945125
  C         4.9167574652        8.2576301476       11.3032731619
  N         6.3724088098        7.8904913190       11.0804120364
  C         6.6880844749        6.7531359081       12.0490499798
  C         5.3897007793        5.9488043278       12.0205961865
  C         4.3824184674        7.1121913613       12.1718685770
 Cu         7.4572692669        9.5923013940       11.1590216920
  O         8.4306850103        9.2543975060       13.2338269140
  C         4.7072423014        9.7347877278       11.8236440857
  O         5.7971434040       10.4500523250       11.9135890118
  N         8.4176557364       11.1877876230       10.5100120498
  C         8.5211099116       12.3253137328       11.4768932237
  C         9.9310657868       12.9049546436       11.3269396530
  C        10.7677523417       11.6545348797       11.0798820031
  C         9.8317414607       10.8591811977       10.1227216585
  C        10.0571323111        9.3549985998       10.1197729037
  O        11.1995036100        8.8966426869        9.8674268337
  O         9.0955052734        8.5608856640       10.3670428370
  O         3.5352647209       10.0940339160       12.1711791639
  O         7.1679847304        8.8870385315       15.5868147827
  O         6.5008985667        6.4470035375       16.6316652273
  O        13.8896542168        9.7647809829        9.2793985087
  O         2.1771404367       10.9221126557        9.4762762527
  O        10.4009342284        7.1982202878       13.5020745132
  O         1.3773554188       11.6986328234       12.9397739617
  O         6.1155701689       11.5991773079       16.1731044543
  O        12.5262643869        7.3824605388       11.6513644853
  O         6.3169562388        4.0208064979       15.0389285435
  O         9.1034213528       11.8077347254       14.7039909012
  O         4.0745778352        9.9154763515       17.1579837922
  O         3.6829145613        7.6829019328       15.5052444251
  O         0.9623261377        7.9134742841       13.5967647800
  O         5.1119763574       10.5428855655        8.5832769729
  O         4.8823632380       13.1735816665       11.1463500198
  O         6.5202901990       14.8733484463        9.5322621577
  O         6.9211403709       12.8419023848        7.7838899121
  O         3.0670140314       15.2535856893       11.9756870856
  O         9.8760957516       12.4239589555        7.2558908233
  O        10.2243824213        9.6852419014        6.2302558982
  O        12.0293336855        7.8798352723        7.3598321732
  O         1.7084604169       13.7771987770        9.8579258696
  O        -0.6286946235       12.6090506924       10.8707142807
  O         0.6327959112        6.7145187695       10.9618205494
  O         2.3502806783        7.7964888817        8.4909407893
  O         9.9995841091        5.8725424821       10.7341148603
  O         8.0617497773        5.8847290084        8.5091683753
  O         8.6603741722        4.2347523337       13.1154622005
  H         7.6166291799        6.2589027264       11.7436719442
  H         6.8399090416        7.1793169757       13.0493243789
  H         4.3939447406        8.2361594890       10.3348418992
  H         4.3337850309        7.3941250765       13.2339087322
  H         3.3729338682        6.7851643149       11.9001042284
  H         5.2680736795        5.2430253047       12.8488276681
  H         5.2698582952        5.4124894926       11.0657407067
  H         7.7156974773       13.0491148197       11.3025518486
  H         8.4313861228       11.9157883988       12.4894732616
  H         9.9990854202       13.5843796284       10.4619765701
  H        10.2186061356       13.4551899369       12.2312514598
  H        11.7337128744       11.8504332112       10.5991202176
  H        10.9438980076       11.1074784508       12.0172286395
  H        10.0106729505       11.2375403953        9.1055380963
  H         7.9061468768       11.4976812375        9.6736465658
  H         6.5344650643        7.5351000424       10.1262870636
  H         7.8737106877        9.0459762271       14.0216834562
  H         9.3152818016        8.7262374650       13.4214042143
  H         6.7290241154        8.1062667146       15.9968309497
  H         6.7545046486        9.7202940647       15.8665319265
  H         7.4518086008        6.1223911451       16.6300923438
  H         6.2205921063        5.6412534130       16.1335992735
  H        13.4327949947        7.6956661375       11.7988831859
  H        12.1294375908        7.9804724002       11.0010454204
  H         2.2921628661       10.7297193158       10.4230251379
  H         1.9851874242       11.8980208659        9.4893357187
  H        11.3222730730        7.2987807233       13.1851514378
  H         5.2528302759       11.2002193164       16.4617237978
  H         6.2209729363       12.3756066879       16.7522291011
  H         2.2400223520       11.1341486991       12.7800130789
  H         1.7240390221       12.6316610778       13.0395965348
  H        12.9353267131        9.6671610883        9.5185616575
  H        13.8695017967       10.5184142791        8.6852921814
  H         3.0962355244       10.1677006077       17.2286737470
  H         4.1596365479        8.9454128723       17.0882562205
  H         9.3116763402       10.8450100933       14.6793531886
  H         8.1504506481       11.7950305084       14.9353084670
  H         5.3905692758        3.6556456886       15.0096243941
  H         6.8444394737        3.9208558454       14.2359495196
  H         2.7735479541        7.3967258396       15.3420304805
  H         3.6704203459        8.5427148092       15.0317751722
  H         0.0498882677        8.2110184725       13.7128354521
  H         5.2180185830       12.3647210469       11.5997736381
  H         4.2637982755       12.8196372233       10.4788396421
  H         7.2607639113       15.2632394822       10.0519237560
  H         6.0301685237       14.2979020910       10.1721879679
  H         6.8641724858       13.6825824188        8.3534125739
  H         6.8155117814       13.1682764418        6.8697871035
  H         3.4466453583       16.1535907372       11.8641496679
  H         3.8239275142       14.6354086293       11.8874036589
  H        10.0659161184       11.5289208505        6.8311309030
  H         8.9021997955       12.4796063916        7.2916271705
  H        10.8658276865        9.0183300725        6.5885058180
  H         9.8084457534        9.2289138235        5.4388835231
  H        12.9490338418        7.7245286780        7.1877957489
  H        12.0089924980        8.3880543936        8.1567724851
  H         0.7825091789       13.5897703317       10.1422735589
  H         2.0638324993       14.4338653201       10.4994565790
  H        -0.1399323272       12.1304025431       11.5813602107
  H        -1.3243192218       13.0619422146       11.3836478812
  H         9.7772526811        6.8301404220       10.5818321953
  H        10.9627401973        5.8407758704       10.5858433097
  H         8.3194325779        5.9547102465        7.5864580592
  H         8.8790978077        5.7293296571        9.0066444668
  H         1.5528192333        7.5406460547        8.9741383647
  H         2.3034235545        8.7622019359        8.4150261499
  H         0.1821455809        5.6612803289       10.9993089960
  H         4.1556286821       10.6868015697        8.6179644353
  H         5.4835566082       11.3768273244        8.2160177671
  H         9.1409985529        4.5888590388       12.3371798062
  H         9.3516373937        3.7122703239       13.5745923419
  H         9.8920385434        6.6286851056       12.8649747996
  H         1.1157301832        6.7343407373       11.9438504398
  H         1.6305183096        8.4360906942       13.1087214644
     120
 i =       36, time =       72.000, E =      -698.2052567455
  C         4.9124007614        8.2578175602       11.3009673417
  N         6.3754758174        7.8935309835       11.0782518851
  C         6.6877036621        6.7552968977       12.0421223848
  C         5.3925474364        5.9546668334       12.0194767064
  C         4.3741265271        7.1043277010       12.1698959783
 Cu         7.4617895931        9.5922470311       11.1619270520
  O         8.4364101593        9.2497551242       13.2312704117
  C         4.7159993999        9.7224621209       11.8364165112
  O         5.7981882544       10.4430542267       11.9147500026
  N         8.4191050172       11.1923698159       10.5085698170
  C         8.5216403774       12.3278373869       11.4788446751
  C         9.9311007349       12.9090539784       11.3263798642
  C        10.7670614516       11.6558210401       11.0833749280
  C         9.8316761223       10.8593621907       10.1260533250
  C        10.0635135724        9.3565446871       10.1130733541
  O        11.2066963303        8.8982124110        9.8682192372
  O         9.0961369268        8.5638713485       10.3726393896
  O         3.5315155449       10.0923818349       12.1801158707
  O         7.1662285400        8.8902018294       15.5857785260
  O         6.4998092539        6.4502370553       16.6430439951
  O        13.8966372091        9.7645803071        9.2816224995
  O         2.1978966789       10.9236018551        9.4588863610
  O        10.4002600379        7.1915046581       13.5044232303
  O         1.3776308650       11.7006568385       12.9366775840
  O         6.1105233774       11.6030320200       16.1812749866
  O        12.5294496002        7.3822253473       11.6470399452
  O         6.3242586920        4.0174224013       15.0240918713
  O         9.1032395351       11.8193304246       14.7029170713
  O         4.0801113854        9.9206207636       17.1770472075
  O         3.6805718719        7.6749165689       15.5210820545
  O         0.9542015901        7.9164457992       13.5856137511
  O         5.1111741292       10.5436346924        8.5716753382
  O         4.8814237502       13.1707081021       11.1418887016
  O         6.5213019094       14.8723858610        9.5328920423
  O         6.9162921097       12.8395960961        7.7820344409
  O         3.0638751831       15.2466912054       11.9774296084
  O         9.8731585064       12.4193678219        7.2562958899
  O        10.2212665187        9.6878911582        6.2342837258
  O        12.0282947063        7.8927798216        7.3624252411
  O         1.7096997684       13.7674697185        9.8647928223
  O        -0.6337647315       12.6128524073       10.8690800668
  O         0.6071868785        6.6906884813       10.9576422622
  O         2.3271203647        7.7991780766        8.4613684064
  O         9.9846205039        5.8802164012       10.7436308995
  O         8.0609060194        5.8831768262        8.5185359267
  O         8.6644164854        4.2336354007       13.1223320722
  H         7.6176663534        6.2554494973       11.7451425908
  H         6.8283427108        7.1871039050       13.0498826006
  H         4.4048331739        8.2683149611       10.3197484108
  H         4.3763220200        7.4049241949       13.2246276793
  H         3.3665837321        6.7817922051       11.9045884859
  H         5.2678662388        5.2356170495       12.8344905745
  H         5.2721879763        5.4342253380       11.0529373607
  H         7.7144893222       13.0525296265       11.3164333104
  H         8.4333159508       11.9206296001       12.4934066485
  H         9.9966173507       13.5867374446       10.4596242000
  H        10.2192091618       13.4617217028       12.2287291608
  H        11.7304589459       11.8522132273       10.5990240147
  H        10.9503760682       11.1073749693       12.0182196590
  H        10.0193657282       11.2476078991        9.1085827681
  H         7.9132490994       11.5097495507        9.6756333659
  H         6.5317405460        7.5347805129       10.1269290178
  H         7.8581214153        9.0839342211       14.0292391225
  H         9.2814261359        8.6893569433       13.3651132254
  H         6.7447385122        8.1071426300       15.9728931977
  H         6.7864222975        9.7341314889       15.8909319546
  H         7.4690995650        6.1292476132       16.6029062527
  H         6.2106269864        5.6467970335       16.1364721896
  H        13.4404720794        7.7114208406       11.7972646086
  H        12.1306300929        8.0112388342       10.9901712026
  H         2.2933029618       10.7359830800       10.4049861124
  H         1.9773532641       11.8816773888        9.4629460852
  H        11.3442090110        7.2499095571       13.1545905300
  H         5.2664899369       11.2137843640       16.4824101981
  H         6.2270344340       12.3897892875       16.7443516414
  H         2.2272526511       11.1564180767       12.7756437704
  H         1.7126552124       12.6473142966       13.0169211069
  H        12.9388972523        9.6597631349        9.5065471941
  H        13.8775313924       10.5011891183        8.6753063901
  H         3.0862911567       10.2064852326       17.1710844813
  H         4.1284905952        8.9737017258       17.0109783319
  H         9.3224209573       10.8784665653       14.6583745336
  H         8.1575680699       11.7947069456       14.9553837979
  H         5.3973417641        3.6331001389       15.0317663475
  H         6.8989939031        3.9333386790       14.2575708125
  H         2.7458510485        7.3960931384       15.3658907910
  H         3.6592455663        8.5044573405       15.0447169154
  H         0.0466617682        8.2607138616       13.7616879677
  H         5.2270917436       12.3520235523       11.6047154286
  H         4.2545295488       12.8073887015       10.4775318307
  H         7.2608573810       15.2590148102       10.0561904072
  H         6.0315862520       14.2903727038       10.1689296175
  H         6.8577777799       13.6874797755        8.3482202232
  H         6.8138158002       13.1567590942        6.8632002836
  H         3.4489216923       16.1420261463       11.8577347570
  H         3.8149386591       14.6165493819       11.8612997342
  H        10.0579661899       11.5610079190        6.8529005522
  H         8.9069069295       12.4817495951        7.2515171605
  H        10.8654191195        9.0290600216        6.5913196972
  H         9.8543043759        9.2409998312        5.4033128910
  H        12.9460889309        7.7261074792        7.1718943889
  H        12.0204922816        8.3745669721        8.1966298136
  H         0.7927382331       13.5600523034       10.1841108600
  H         2.0531439934       14.4392628167       10.4953990893
  H        -0.0960301646       12.1454390620       11.5851426755
  H        -1.3551644841       13.0271081402       11.3925651925
  H         9.7753982760        6.8471081031       10.5842388345
  H        10.9521700959        5.8390330125       10.6050569270
  H         8.3183184221        5.9376927464        7.5887453975
  H         8.8819054883        5.7359599359        9.0218208733
  H         1.4988252997        7.5575817931        8.9309776718
  H         2.2897571462        8.7611887697        8.4013241061
  H         0.3465565048        5.8777044368       11.0188387576
  H         4.1404248086       10.7105622198        8.6184595952
  H         5.4896400389       11.3546114231        8.2102869144
  H         9.1328798476        4.5580501825       12.3238418716
  H         9.3469973170        3.6716577874       13.5490060222
  H         9.8672266202        6.6995369335       12.8767561715
  H         1.0839619353        6.7500856509       11.9959484277
  H         1.6515362238        8.4947284485       13.1406141532
     120
 i =       37, time =       74.000, E =      -698.2519858037
  C         4.9079837411        8.2585493124       11.2969209156
  N         6.3783010765        7.8968415656       11.0781687079
  C         6.6869513426        6.7591552831       12.0349289208
  C         5.3947459677        5.9617375194       12.0174924011
  C         4.3656062545        7.0961808679       12.1687268893
 Cu         7.4663080847        9.5916586492       11.1647959401
  O         8.4445209097        9.2442340843       13.2288098431
  C         4.7235191364        9.7082260134       11.8510559830
  O         5.7966615369       10.4367847906       11.9154742591
  N         8.4215939735       11.1982815474       10.5074882270
  C         8.5221145659       12.3312145705       11.4820564714
  C         9.9305489659       12.9135356611       11.3258089310
  C        10.7654405650       11.6563699757       11.0859864470
  C         9.8329116919       10.8584046415       10.1287013239
  C        10.0693908565        9.3585233420       10.1068504440
  O        11.2161457965        8.9002339785        9.8680924792
  O         9.0954213921        8.5675521512       10.3791310391
  O         3.5321567912       10.0889265790       12.1882453874
  O         7.1659429829        8.8951761976       15.5826231102
  O         6.5041056242        6.4496581531       16.6531650154
  O        13.9022696855        9.7624827423        9.2854772383
  O         2.2193486562       10.9257239460        9.4403394646
  O        10.4020409633        7.1867209920       13.5091612613
  O         1.3810668868       11.7045521743       12.9331155528
  O         6.1063776478       11.6077533127       16.1892395181
  O        12.5336010406        7.3824797143       11.6435208637
  O         6.3275671792        4.0144641460       15.0142317471
  O         9.1025862689       11.8319169327       14.7028462883
  O         4.0807858859        9.9309699328       17.1963127846
  O         3.6762535149        7.6651048327       15.5371022358
  O         0.9487755541        7.9182130976       13.5748731424
  O         5.1091233622       10.5435124391        8.5610851200
  O         4.8807237138       13.1667382734       11.1377489322
  O         6.5236273325       14.8718020429        9.5341929727
  O         6.9119231266       12.8387529823        7.7807813833
  O         3.0612982724       15.2407896725       11.9785659958
  O         9.8709608671       12.4164118168        7.2571418177
  O        10.2166949758        9.6887304547        6.2345293918
  O        12.0248291412        7.9047510842        7.3636339107
  O         1.7107261751       13.7577383528        9.8713043839
  O        -0.6382442289       12.6156730760       10.8703214423
  O         0.5933974459        6.6866115629       10.9620891452
  O         2.3035168522        7.8003622939        8.4321993601
  O         9.9696523948        5.8887148309       10.7527964577
  O         8.0588037646        5.8819708967        8.5281374287
  O         8.6694027685        4.2318641472       13.1298491021
  H         7.6091891405        6.2519165508       11.7411997205
  H         6.8202296602        7.1933174247       13.0406291810
  H         4.4187469744        8.2965720839       10.3054804145
  H         4.4149645661        7.4147036897       13.2187370046
  H         3.3521000854        6.7834361408       11.9014066621
  H         5.2764673263        5.2253678557       12.8234516718
  H         5.2744691350        5.4569826146       11.0443518763
  H         7.7129523762       13.0524087800       11.3282936456
  H         8.4322379082       11.9267954535       12.4996158374
  H         9.9944477940       13.5874411166       10.4571248249
  H        10.2218843612       13.4677488666       12.2280461682
  H        11.7277403524       11.8539555432       10.5993637383
  H        10.9546420507       11.1072591396       12.0199204898
  H        10.0244786592       11.2555782562        9.1102191891
  H         7.9194513662       11.5210697562        9.6701267086
  H         6.5239419287        7.5364607909       10.1235177472
  H         7.8521814971        9.1172938072       14.0401279996
  H         9.2031471947        8.6662303803       13.3048539156
  H         6.7413419923        8.0877624688       15.9660204428
  H         6.8109383309        9.7457691192       15.9284838647
  H         7.4357215702        6.1819996914       16.5973242707
  H         6.1729260998        5.6669179253       16.1346942745
  H        13.4363573238        7.7213426956       11.7881840285
  H        12.1287617864        8.0391593229       10.9813927691
  H         2.2990044532       10.7306714094       10.3996881272
  H         1.9692582038       11.8718597946        9.4327268198
  H        11.3191365471        7.1934611270       13.1135589250
  H         5.2678808549       11.2126999758       16.5096411073
  H         6.2370877767       12.3971545083       16.7350008840
  H         2.1775515049       11.2105518959       12.7742845866
  H         1.6868470227       12.6090767425       12.9903022963
  H        12.9545912944        9.6531893443        9.4976556723
  H        13.8952298498       10.5145411477        8.6413201566
  H         3.1690899720       10.2037544482       17.1140148233
  H         4.0819846801        8.9676655078       16.9241138680
  H         9.3345118385       10.8959343319       14.6304953952
  H         8.1704217314       11.7957346845       14.9764752568
  H         5.4743199225        3.6213006254       15.0185221408
  H         6.9458541568        3.9303242523       14.2388088352
  H         2.7337443820        7.3883185489       15.3983267291
  H         3.6628483783        8.5035209549       15.0377928340
  H         0.0868468730        8.3332726507       13.7833963053
  H         5.2289577566       12.3492593661       11.5993467783
  H         4.2487808203       12.7963518468       10.4820843101
  H         7.2448183978       15.2464232585       10.0463976989
  H         6.0278487394       14.2835400005       10.1679890015
  H         6.8515761079       13.6667608071        8.3262544356
  H         6.8088036871       13.1419732894        6.8636315885
  H         3.4451077294       16.1118501163       11.8526917704
  H         3.8053760128       14.5993766984       11.8346033189
  H        10.0550836591       11.5643326746        6.8561676376
  H         8.8926644995       12.4861484426        7.2168402328
  H        10.8697617688        9.0368663628        6.5889156652
  H         9.9245429822        9.2856632736        5.4247484981
  H        12.9825909445        7.7256843933        7.1474865731
  H        12.0304429084        8.3671278398        8.2681737976
  H         0.8089856277       13.5327265247       10.2237022457
  H         2.0434168996       14.4413428070       10.4925031997
  H        -0.0651952085       12.1722303433       11.5599658639
  H        -1.3755431666       12.9871818624       11.3869833710
  H         9.7718510048        6.8546639717       10.5882128969
  H        10.9395996373        5.8384885479       10.6293046069
  H         8.3224052932        5.9225469262        7.5851849604
  H         8.8927297873        5.7408598508        9.0402037174
  H         1.4591616480        7.5778313900        8.8889369770
  H         2.2717148035        8.7813554854        8.3888979544
  H         0.3967186771        5.7649912164       11.0413114203
  H         4.1330615648       10.7318132797        8.6229338745
  H         5.5092780808       11.3524145482        8.1938689848
  H         9.1176291795        4.5316904045       12.3065735956
  H         9.3296868183        3.6409965275       13.5208508742
  H         9.8464939965        6.7494671517       12.8621204810
  H         0.9738316360        6.7826872328       11.9004181197
  H         1.6005981058        8.5546915898       13.1961992158
     120
 i =       38, time =       76.000, E =      -698.2177409965
  C         4.9039773215        8.2594416421       11.2915241713
  N         6.3804843659        7.9002821521       11.0796129015
  C         6.6854768974        6.7648897713       12.0278920628
  C         5.3958613414        5.9691564037       12.0144166249
  C         4.3576121578        7.0887160595       12.1678768213
 Cu         7.4708045372        9.5905862741       11.1676189385
  O         8.4487827811        9.2415162614       13.2263640057
  C         4.7278513075        9.6930502755       11.8671028975
  O         5.7930663515       10.4312167969       11.9159598622
  N         8.4247397452       11.2053823427       10.5066000956
  C         8.5226683487       12.3352552913       11.4866616618
  C         9.9294888384       12.9181828140       11.3255173985
  C        10.7631331742       11.6563011717       11.0877460293
  C         9.8356338424       10.8569225020       10.1300466936
  C        10.0739359131        9.3603924553       10.1018059999
  O        11.2276412563        8.9026937950        9.8670392471
  O         9.0942859449        8.5722115972       10.3861009167
  O         3.5379995794       10.0834102462       12.1954521190
  O         7.1660027726        8.9011354995       15.5784142869
  O         6.5085909795        6.4470878326       16.6622505903
  O        13.9081996838        9.7618783712        9.2878945952
  O         2.2409514285       10.9275781765        9.4223590642
  O        10.4056685362        7.1830777971       13.5159123167
  O         1.3802531763       11.7092194705       12.9296531602
  O         6.1028360929       11.6126327497       16.1967422634
  O        12.5372997880        7.3844928057       11.6392299450
  O         6.3362496008        4.0149836739       15.0062707067
  O         9.1021970334       11.8455060678       14.7035089577
  O         4.0837745994        9.9393668415       17.2152819298
  O         3.6697220042        7.6553652646       15.5525644797
  O         0.9445991584        7.9191390680       13.5646221573
  O         5.1054222841       10.5435003999        8.5513981571
  O         4.8802060646       13.1616015779       11.1337702199
  O         6.5247410389       14.8701330004        9.5350208916
  O         6.9083176523       12.8372580331        7.7793520901
  O         3.0587956922       15.2330422597       11.9792708864
  O         9.8676652914       12.4159620570        7.2587140461
  O        10.2132623207        9.6904008528        6.2366357333
  O        12.0238111909        7.9173321258        7.3668107602
  O         1.7112494744       13.7479816598        9.8778573356
  O        -0.6414608859       12.6175005748       10.8730297545
  O         0.5822619313        6.6848503853       10.9705655648
  O         2.2785086539        7.8021341574        8.4031052402
  O         9.9549169994        5.8977723567       10.7619110904
  O         8.0570914606        5.8809461180        8.5373206913
  O         8.6742446242        4.2303320938       13.1369836884
  H         7.5960315319        6.2471747367       11.7310296956
  H         6.8182781627        7.1981152113       13.0244058950
  H         4.4338604433        8.3180085454       10.2954881660
  H         4.4404701565        7.4212522154       13.2150883984
  H         3.3344647517        6.7906850556       11.8969839085
  H         5.2941968823        5.2163388761       12.8124210248
  H         5.2768436944        5.4770859030       11.0385393221
  H         7.7095629288       13.0507559821       11.3359373244
  H         8.4296169494       11.9335949984       12.5054201804
  H         9.9928393694       13.5870102349       10.4538864770
  H        10.2260765499       13.4725144682       12.2274463757
  H        11.7256334222       11.8554753858       10.6003162351
  H        10.9557494407       11.1080431447       12.0222189620
  H        10.0248755639       11.2591356705        9.1144996978
  H         7.9270076584       11.5294788600        9.6618866935
  H         6.5124878374        7.5413615224       10.1188541658
  H         7.8688806718        9.1423965207       14.0415727607
  H         9.1656814899        8.6029026360       13.2596903131
  H         6.7315512948        8.0754879525       15.9661955208
  H         6.8320182007        9.7396012749       15.9737018462
  H         7.4232999609        6.2486439055       16.6072522359
  H         6.1212210875        5.7053520337       16.1350152899
  H        13.4309443418        7.7266057225       11.7761504280
  H        12.1340819630        8.0402770869       10.9963627922
  H         2.3079585926       10.7203809609       10.3840248536
  H         1.9606426073       11.8746781447        9.4008034973
  H        11.2661489424        7.1393569678       13.0668966858
  H         5.2621281206       11.1997738011       16.5426501316
  H         6.2508170886       12.4063432824       16.7311784331
  H         2.1860407482       11.2272774583       12.7576140909
  H         1.6710286229       12.6042909923       12.9688232860
  H        12.9629450848        9.6495192355        9.4943861712
  H        13.9193445048       10.5046628677        8.6285077346
  H         3.2176885950       10.2083790060       17.0569607769
  H         4.0320227994        8.9877025364       16.8446359725
  H         9.3479408519       10.8970451477       14.5959086147
  H         8.1770594105       11.7971850617       15.0017581175
  H         5.5090257767        3.5688130351       14.9698139903
  H         6.9497890907        3.9173308876       14.2296358086
  H         2.7437441676        7.3778178179       15.4382307014
  H         3.6788486585        8.5045029042       15.0248998457
  H         0.1510328342        8.4186318385       13.7901641352
  H         5.2241499517       12.3558825579       11.5854087191
  H         4.2464766924       12.7871890279       10.4912164306
  H         7.2470623536       15.2438564093       10.0469461244
  H         6.0237338339       14.2831304306       10.1630463637
  H         6.8439050892       13.6511733867        8.3085782413
  H         6.7988231072       13.1271160790        6.8610068662
  H         3.4510097261       16.1020210718       11.8439895501
  H         3.7884925113       14.5892389114       11.8103012556
  H        10.0613890588       11.5260775420        6.8351004246
  H         8.8850264221       12.4916289765        7.1898512225
  H        10.8807346224        9.0443879161        6.5874677193
  H         9.9777844964        9.3180177805        5.4091095078
  H        12.9774273691        7.7401445109        7.1364685004
  H        12.0402457337        8.3267930251        8.2940573448
  H         0.8301350110       13.5100885350       10.2551076637
  H         2.0385805810       14.4426873138       10.4916004200
  H        -0.0485137298       12.2031676637       11.5190008020
  H        -1.3944682305       12.9474578184       11.3775797077
  H         9.7651181561        6.8561708635       10.5931433163
  H        10.9241235574        5.8393376004       10.6582892520
  H         8.3255613924        5.9081579255        7.6002308761
  H         8.8909491282        5.7473864288        9.0484152151
  H         1.4384836108        7.5993204243        8.8455140521
  H         2.2532861062        8.7907689740        8.3781874322
  H         0.4235055351        5.5890150064       11.0419591162
  H         4.1492019676       10.7486953044        8.6293890834
  H         5.5332346000       11.3561140054        8.1739048518
  H         9.0922698023        4.5101271926       12.2916361547
  H         9.3170514335        3.6061520506       13.5013265732
  H         9.8211450112        6.7753650791       12.8237743763
  H         0.8380983251        6.8433533197       11.7545260990
  H         1.5175493507        8.6213123843       13.2584293648
     120
 i =       39, time =       78.000, E =      -698.2298851042
  C         4.9009238600        8.2599978899       11.2857935267
  N         6.3816292312        7.9038297578       11.0817237485
  C         6.6829003799        6.7722511023       12.0206763469
  C         5.3956588110        5.9761783557       12.0103760225
  C         4.3503777248        7.0827931424       12.1669764838
 Cu         7.4752570622        9.5891006662       11.1703973963
  O         8.4501593130        9.2415170293       13.2234958515
  C         4.7286261840        9.6779347099       11.8836637385
  O         5.7877977225       10.4261199821       11.9163830332
  N         8.4281476939       11.2134335698       10.5056736860
  C         8.5233091282       12.3398153106       11.4924382194
  C         9.9280694596       12.9227381127       11.3257345519
  C        10.7604539638       11.6558072660       11.0887022522
  C         9.8396857829       10.8554176576       10.1300823410
  C        10.0774954622        9.3615196093       10.0983650164
  O        11.2402946213        8.9057357022        9.8651524846
  O         9.0934299782        8.5778768995       10.3930956729
  O         3.5486673010       10.0758474712       12.2018275047
  O         7.1654449830        8.9063626753       15.5742793757
  O         6.5085392834        6.4450428629       16.6712551971
  O        13.9151251430        9.7629272854        9.2885754383
  O         2.2628005275       10.9297633520        9.4052337988
  O        10.4061646639        7.1783484182       13.5221607739
  O         1.3751908183       11.7123897866       12.9260311173
  O         6.0985819900       11.6169018003       16.2042213459
  O        12.5400773343        7.3872683818       11.6346581476
  O         6.3497660636        4.0186915741       14.9996352313
  O         9.1025951587       11.8583840703       14.7046353452
  O         4.0929877629        9.9420198491       17.2341108844
  O         3.6633314808        7.6484828298       15.5671653789
  O         0.9402008175        7.9188003078       13.5550343463
  O         5.1026513672       10.5448422417        8.5416437711
  O         4.8796640889       13.1565832913       11.1295046154
  O         6.5246698089       14.8675870122        9.5352279764
  O         6.9056069441       12.8333249789        7.7767791812
  O         3.0561455376       15.2239976363       11.9795082220
  O         9.8636246372       12.4138449010        7.2589095463
  O        10.2116701864        9.6932268563        6.2424357166
  O        12.0252648208        7.9305992922        7.3718729661
  O         1.7117633606       13.7384294585        9.8847124844
  O        -0.6442797317       12.6194058905       10.8741157722
  O         0.5614183474        6.6667134071       10.9550026539
  O         2.2537466957        7.8057553659        8.3742830498
  O         9.9400864332        5.9065370808       10.7713567254
  O         8.0556196604        5.8800733036        8.5466204366
  O         8.6785716143        4.2291157941       13.1435341534
  H         7.5835345520        6.2400015819       11.7140711059
  H         6.8251920175        7.2045375228       13.0117532770
  H         4.4462506905        8.3311278142       10.2881307572
  H         4.4461791742        7.4226098455       13.2105752179
  H         3.3212090145        6.8036082894       11.8972754466
  H         5.3197024312        5.2124470940       12.7987913003
  H         5.2791865779        5.4906210244       11.0317317723
  H         7.7037747376       13.0494333481       11.3382510912
  H         8.4267451487       11.9398991867       12.5099425424
  H         9.9917647999       13.5861871408       10.4495779498
  H        10.2312774226       13.4756550051       12.2254111166
  H        11.7236356491       11.8565056840       10.6024683851
  H        10.9530225121       11.1102832801       12.0246366901
  H        10.0216021885       11.2586846364        9.1193088730
  H         7.9383741052       11.5334863104        9.6572971686
  H         6.4993844338        7.5507874171       10.1180711231
  H         7.9015191902        9.1546196621       14.0404552146
  H         9.1623061926        8.5078587728       13.2324010404
  H         6.7293017047        8.0939323053       15.9626853986
  H         6.8501606991        9.7164565078       16.0229945034
  H         7.4904163814        6.2995386992       16.6201072914
  H         6.0741754588        5.7538650172       16.1372971141
  H        13.4395639299        7.7307634424       11.7661737788
  H        12.1386207419        8.0245578172       11.0227544743
  H         2.3189605849       10.7106489931       10.3516498538
  H         1.9576175174       11.8729445650        9.3717915789
  H        11.2387667241        7.0955586791       13.0074754291
  H         5.2728559077       11.1882757917       16.5737081546
  H         6.2650833845       12.4171459752       16.7345343464
  H         2.2461757895       11.2094213517       12.7270059602
  H         1.6736765360       12.6652302465       12.9549296595
  H        12.9581997014        9.6508736243        9.4955419343
  H        13.9459752271       10.4672252148        8.6417497440
  H         3.1510463493       10.2618776754       16.9887244072
  H         3.9973256193        9.0496448805       16.7903965195
  H         9.3521757518       10.9140234218       14.5586329920
  H         8.1792071100       11.7967249160       15.0305399427
  H         5.5033715674        3.4757888725       14.8916570075
  H         6.9192720823        3.8981433031       14.2322588995
  H         2.7449125568        7.3603617307       15.4778018636
  H         3.7008767300        8.4681523248       15.0230490770
  H         0.1930397391        8.5050697280       13.8024179995
  H         5.2226623933       12.3534046245       11.5764681075
  H         4.2403341871       12.7775546939       10.4962355563
  H         7.2661215382       15.2500997741       10.0581032430
  H         6.0198954292       14.2884982594       10.1560592570
  H         6.8330759176       13.6682174004        8.3134136233
  H         6.7833870088       13.1134085252        6.8517220158
  H         3.4639934988       16.1076735686       11.8324026577
  H         3.7714891261       14.5804577665       11.7890308803
  H        10.0605232652       11.5134866495        6.8222894225
  H         8.8950984176       12.4957372430        7.1716679983
  H        10.8944243980        9.0563534054        6.5886904340
  H        10.0071380654        9.3285897698        5.3272873070
  H        12.9324282048        7.7683170458        7.1388364134
  H        12.0473173505        8.2596933313        8.2748002117
  H         0.8456512808       13.4920299433       10.2776422864
  H         2.0399311560       14.4423590115       10.4906585283
  H        -0.0229008864       12.2151234119       11.5009035986
  H        -1.4219170586       12.9119647776       11.3758129452
  H         9.7526312007        6.8641767922       10.5958085786
  H        10.9105437838        5.8415370459       10.6906351512
  H         8.3284984351        5.8953696302        7.6243922783
  H         8.8776706645        5.7548267724        9.0489779341
  H         1.4136737119        7.6120730815        8.8127289393
  H         2.2384292087        8.7790682284        8.3673798101
  H         0.4713475948        5.5770530291       11.0219039172
  H         4.1646532273       10.7669264525        8.6378467699
  H         5.5457774372       11.3397857260        8.1636608444
  H         9.0589765127        4.4928473172       12.2811514542
  H         9.3115789839        3.5662217843       13.4897534499
  H         9.8164256714        6.8008049108       12.8107049798
  H         0.8261160725        7.0008908729       12.0042128538
  H         1.4686981691        8.7139484399       13.2998223320
     120
 i =       40, time =       80.000, E =      -698.1962581004
  C         4.8992186236        8.2597459964       11.2809512200
  N         6.3812994613        7.9077653294       11.0840044284
  C         6.6794677080        6.7806809388       12.0130476457
  C         5.3941401385        5.9823770772       12.0052067566
  C         4.3441759199        7.0791035358       12.1656406325
 Cu         7.4796528804        9.5872792492       11.1731405831
  O         8.4541004415        9.2399845224       13.2191473696
  C         4.7272191559        9.6636369621       11.8994166007
  O         5.7810429306       10.4211930937       11.9169090665
  N         8.4318142276       11.2219170990       10.5050271431
  C         8.5238185919       12.3449070205       11.4987758063
  C         9.9264664196       12.9269262378       11.3263981201
  C        10.7576568654       11.6551575237       11.0888942504
  C         9.8446391843       10.8542524975       10.1292174496
  C        10.0812715119        9.3614263592       10.0966900122
  O        11.2526386692        8.9095438429        9.8626408451
  O         9.0932961547        8.5842958711       10.3997038827
  O         3.5623572406       10.0666994227       12.2077644463
  O         7.1644962984        8.9107612367       15.5702840012
  O         6.5107759409        6.4446720276       16.6812624763
  O        13.9217616426        9.7621859233        9.2907085539
  O         2.2851871087       10.9328697363        9.3871865298
  O        10.4041997930        7.1721029951       13.5261517680
  O         1.3734433350       11.7166965350       12.9211592840
  O         6.0937138827       11.6210770917       16.2119895039
  O        12.5438162546        7.3887681867       11.6320648502
  O         6.3585632801        4.0207951289       14.9952665422
  O         9.1030308952       11.8706230139       14.7064208243
  O         4.0961685573        9.9446247698       17.2502119941
  O         3.6579474093        7.6432828270       15.5820631945
  O         0.9361257200        7.9227060071       13.5453409905
  O         5.1019372687       10.5464814967        8.5316978574
  O         4.8789075884       13.1520155666       11.1246407932
  O         6.5258398902       14.8658499810        9.5356425307
  O         6.9035548637       12.8290441324        7.7738221127
  O         3.0538254306       15.2162545109       11.9790177611
  O         9.8603801304       12.4087948665        7.2572027579
  O        10.2099985600        9.6942476344        6.2447257763
  O        12.0243794782        7.9436496323        7.3753984042
  O         1.7127998057       13.7292080816        9.8920094774
  O        -0.6471411929       12.6216441292       10.8736308018
  O         0.5416829586        6.6423968245       10.9478300038
  O         2.2295797066        7.8097375139        8.3448626481
  O         9.9248736953        5.9147969461       10.7811753880
  O         8.0527394440        5.8795231476        8.5567438952
  O         8.6828723126        4.2271321591       13.1503465924
  H         7.5715872697        6.2325656668       11.6919735892
  H         6.8416572943        7.2131427454       13.0080728347
  H         4.4518527750        8.3358433317       10.2802573420
  H         4.4307523867        7.4190010906       13.2059410880
  H         3.3136095848        6.8189418528       11.9025147278
  H         5.3497744465        5.2134433955       12.7845361274
  H         5.2813303239        5.4964863414       11.0229173301
  H         7.6975991431       13.0484318077       11.3357826441
  H         8.4242427470       11.9443722731       12.5143358275
  H         9.9908674007       13.5851179849       10.4450768453
  H        10.2375641023       13.4781368373       12.2223136517
  H        11.7217584867       11.8569544889       10.6062920820
  H        10.9463188080       11.1135963777       12.0271434825
  H        10.0172935142       11.2562532263        9.1191149213
  H         7.9507952245       11.5354644137        9.6551606939
  H         6.4876528620        7.5633918876       10.1203629487
  H         7.9324889443        9.1522960087       14.0543767384
  H         9.1275976379        8.4553102201       13.2231754002
  H         6.7319948714        8.1282256225       15.9588292384
  H         6.8645417049        9.6903930522       16.0757769851
  H         7.5159881502        6.3396855638       16.6300254846
  H         6.0445433409        5.7912118178       16.1302659369
  H        13.4523375891        7.7293631620       11.7574918925
  H        12.1224059676        8.0268514032       11.0261079101
  H         2.3314484859       10.7002128689       10.3242585880
  H         1.9635432754       11.8588260945        9.3496195263
  H        11.2343063212        7.0704357899       12.9535859081
  H         5.3018595850       11.1824644160       16.6021645528
  H         6.2750491812       12.4192778417       16.7398470696
  H         2.2668762056       11.2184349334       12.7031649704
  H         1.6667171473       12.6864406157       12.9440623748
  H        12.9598492617        9.6600030459        9.4948474552
  H        13.9750575989       10.4527477723        8.6359239265
  H         3.1537383285       10.3111791219       16.9518597338
  H         3.9859476934        9.1151066380       16.7572371704
  H         9.3454844259       10.9487762823       14.5203535192
  H         8.1904327653       11.7939144091       15.0575669778
  H         5.5635341058        3.4143642778       14.8092196279
  H         6.9019032625        3.8736552184       14.2048513564
  H         2.7280308331        7.3372771226       15.5131130383
  H         3.7234347431        8.4113179857       15.0176543792
  H         0.2050200662        8.5567218017       13.8224434918
  H         5.2283855948       12.3364026597       11.5772712390
  H         4.2293553783       12.7680849475       10.4950824838
  H         7.2675047492       15.2461482560       10.0569763475
  H         6.0121441761       14.2927100097       10.1559973715
  H         6.8218804125       13.6877786198        8.3200818467
  H         6.7637833898       13.0995516308        6.8453715991
  H         3.4674159874       16.0925833236       11.8238010040
  H         3.7645265173       14.5654122430       11.7698706908
  H        10.0491330573       11.5442189306        6.8274136104
  H         8.9014706734       12.5004718579        7.1612221177
  H        10.9066361053        9.0726722433        6.5892719107
  H        10.0458065611        9.3645773769        5.2983969338
  H        12.9296118518        7.7926823567        7.1300112456
  H        12.0489512307        8.2011656423        8.2899137848
  H         0.8474336535       13.4787091340       10.2925264567
  H         2.0462102735       14.4382311033       10.4872516590
  H         0.0060897736       12.2086502222       11.5094556397
  H        -1.4449650992       12.8746748059       11.3786558280
  H         9.7352397198        6.8792193743       10.5950335799
  H        10.8993567737        5.8456539709       10.7247443696
  H         8.3353520385        5.8852356385        7.6313335940
  H         8.8744655445        5.7593264221        9.0586078924
  H         1.3784279406        7.6109978460        8.7948500765
  H         2.2291900132        8.7748468281        8.3540701495
  H         0.5343440037        5.7193468398       11.0015239396
  H         4.1577606341       10.7913440506        8.6491086604
  H         5.5512453862       11.3141689787        8.1592326812
  H         9.0249067407        4.4797979583       12.2703493689
  H         9.2989849151        3.5382161574       13.4743312768
  H         9.8232456792        6.8214388347       12.8315630488
  H         0.7692486888        7.1085661030       12.1164229963
  H         1.4550482042        8.7793687597       13.3245443374
     120
 i =       41, time =       82.000, E =      -698.2080887239
  C         4.8989001598        8.2583602461       11.2778081162
  N         6.3791329625        7.9125408538       11.0862782646
  C         6.6759589110        6.7896459172       12.0054670469
  C         5.3915067405        5.9875818014       11.9985449523
  C         4.3393326316        7.0780164988       12.1634686145
 Cu         7.4839635227        9.5852066989       11.1758539180
  O         8.4610522267        9.2357120528       13.2139120422
  C         4.7255002601        9.6503979844       11.9128465968
  O         5.7731633295       10.4162922310       11.9176736190
  N         8.4359388031       11.2301717214       10.5052043286
  C         8.5239298966       12.3505233300       11.5049665882
  C         9.9248808479       12.9305130890       11.3272652239
  C        10.7548924143       11.6546600971       11.0884019940
  C         9.8500172709       10.8537495168       10.1276938251
  C        10.0860511157        9.3600122191       10.0968582815
  O        11.2633868626        8.9141404388        9.8597576112
  O         9.0943025495        8.5911124800       10.4055858691
  O         3.5769519204       10.0567135834       12.2138444962
  O         7.1638853467        8.9162040896       15.5661024685
  O         6.5167026987        6.4467363724       16.6925308382
  O        13.9277614298        9.7592540706        9.2947406956
  O         2.3079682071       10.9359135169        9.3671601739
  O        10.4039848801        7.1651138349       13.5278380368
  O         1.3765540963       11.7226340540       12.9146631970
  O         6.0894649053       11.6258243757       16.2193303097
  O        12.5488161613        7.3893134634       11.6313181374
  O         6.3627527140        4.0195520043       14.9905107173
  O         9.1030049642       11.8838792858       14.7091666843
  O         4.0915681249        9.9509808697       17.2634967364
  O         3.6517667545        7.6362393480       15.5990014691
  O         0.9323745169        7.9353854731       13.5356111108
  O         5.1006546178       10.5466981697        8.5223538711
  O         4.8780129510       13.1465386029       11.1193415874
  O         6.5280014680       14.8648722318        9.5361352567
  O         6.9019584390       12.8264376612        7.7714280558
  O         3.0521930513       15.2090301443       11.9776822440
  O         9.8580117761       12.4036329228        7.2550682950
  O        10.2081600395        9.6935331606        6.2426278720
  O        12.0212384876        7.9559137048        7.3760685206
  O         1.7141020092       13.7198662183        9.8998746408
  O        -0.6485553252       12.6231356782       10.8737953397
  O         0.5243513777        6.6298348361       10.9497551947
  O         2.2040215257        7.8125268986        8.3158012468
  O         9.9094619555        5.9230449561       10.7908808027
  O         8.0485714204        5.8793471442        8.5669801905
  O         8.6868549140        4.2243747049       13.1573951110
  H         7.5568614202        6.2293148790       11.6678111247
  H         6.8648462949        7.2192201531       13.0066752713
  H         4.4497727855        8.3330601938       10.2731125527
  H         4.3977451469        7.4124788039       13.2052321049
  H         3.3068176951        6.8317226667       11.9088335324
  H         5.3799855669        5.2160682759       12.7743380547
  H         5.2833614520        5.4968048365       11.0149425976
  H         7.6939359602       13.0471034164       11.3303720881
  H         8.4220795426       11.9466532973       12.5194522518
  H         9.9895402001       13.5836551276       10.4419374618
  H        10.2452709194       13.4814966164       12.2195214625
  H        11.7209890477       11.8569798801       10.6119048927
  H        10.9361266939       11.1168646461       12.0300202432
  H        10.0145616770       11.2528603863        9.1116226680
  H         7.9591690232       11.5393360081        9.6507266557
  H         6.4806572703        7.5760574868       10.1202766622
  H         7.9573957359        9.1409370860       14.0788503698
  H         9.0605938487        8.4631846327       13.2285853089
  H         6.7256318629        8.1384992564       15.9664271633
  H         6.8790235212        9.6703453076       16.1268324418
  H         7.4678837125        6.3621820952       16.6312466127
  H         6.0418944940        5.8126975974       16.1121776369
  H        13.4563343990        7.7198941634       11.7470710410
  H        12.0926983937        8.0432816120       11.0111733170
  H         2.3447254373       10.6878093814       10.3127216738
  H         1.9728105221       11.8491595567        9.3352895382
  H        11.2229558633        7.0721930620       12.9364584161
  H         5.3287366710       11.1741118354       16.6368363951
  H         6.2796188116       12.4129749892       16.7477130087
  H         2.2291601475       11.2643850386       12.6919326769
  H         1.6451063612       12.6481157717       12.9363842361
  H        12.9733099581        9.6782510614        9.4886785655
  H        14.0053712035       10.4660507850        8.6059662410
  H         3.2536762863       10.3453555579       16.9622500905
  H         3.9972080776        9.1349178471       16.7253342284
  H         9.3370706148       10.9726948673       14.4767115465
  H         8.2100942696       11.7900228595       15.0822521882
  H         5.6771776354        3.3958757611       14.7471914214
  H         6.9087087035        3.8590909708       14.1631858260
  H         2.7225718456        7.3220363711       15.5434271577
  H         3.7441097157        8.3762977234       14.9760347679
  H         0.2004106282        8.5438324572       13.8414925649
  H         5.2327912540       12.3235823945       11.5765832000
  H         4.2212428217       12.7626522981       10.4942890102
  H         7.2532403274       15.2326245370       10.0451067019
  H         6.0016585513       14.2956513174       10.1623174818
  H         6.8134392765       13.6802873359        8.3092229276
  H         6.7408363291       13.0853736294        6.8472885666
  H         3.4626988232       16.0624166022       11.8178270830
  H         3.7618076321       14.5491073972       11.7557457306
  H        10.0400605697       11.5708751367        6.8284217298
  H         8.8894897752       12.5090308032        7.1581891613
  H        10.9165561909        9.0912967283        6.5888552609
  H        10.0949291227        9.4262604708        5.3374011335
  H        12.9699063572        7.8129669161        7.1091631507
  H        12.0448817095        8.1573880615        8.3606971204
  H         0.8407518150       13.4740432988       10.2973316647
  H         2.0558115120       14.4315608723       10.4829728359
  H         0.0039973771       12.2040725038       11.5153178081
  H        -1.4520013620       12.8318156897       11.3814556305
  H         9.7170476979        6.8885843316       10.5936717804
  H        10.8855984830        5.8531566534       10.7594154147
  H         8.3417384780        5.8777903903        7.6311147263
  H         8.8831924790        5.7602835018        9.0798271756
  H         1.3582190178        7.6034004456        8.7791585515
  H         2.2241562249        8.7936263656        8.3386897387
  H         0.5994780598        5.7532834717       11.0032514861
  H         4.1528534966       10.8157630807        8.6596302569
  H         5.5667429966       11.3111697689        8.1460409670
  H         8.9938466655        4.4698641008       12.2587394102
  H         9.2809479717        3.5229070576       13.4532158141
  H         9.8055743533        6.8163308526       12.8555585335
  H         0.6722831779        7.1431372199       12.0657597110
  H         1.4636002452        8.7724226343       13.3352992887
     120
 i =       42, time =       84.000, E =      -698.2286785214
  C         4.8996503173        8.2557142998       11.2766201387
  N         6.3750063750        7.9184528685       11.0880878137
  C         6.6729926802        6.7986803312       11.9985020454
  C         5.3881186574        5.9916313135       11.9905629894
  C         4.3357559006        7.0795178990       12.1603257824
 Cu         7.4881392172        9.5829784416       11.1785364311
  O         8.4671872497        9.2317342349       13.2099444710
  C         4.7250365605        9.6380700084       11.9225675854
  O         5.7648669464       10.4114334073       11.9187439319
  N         8.4404456821       11.2377009842       10.5061867769
  C         8.5235924946       12.3564167096       11.5105063490
  C         9.9235611544       12.9333742512       11.3282231370
  C        10.7522753830       11.6545981495       11.0873905628
  C         9.8554539796       10.8542250329       10.1253041559
  C        10.0918381489        9.3576395644       10.0989006746
  O        11.2718957585        8.9193931988        9.8567517010
  O         9.0968360657        8.5979592101       10.4105293159
  O         3.5907459779       10.0465137685       12.2206504900
  O         7.1629503666        8.9227827560       15.5627613486
  O         6.5197839784        6.4510670901       16.7043082841
  O        13.9346684018        9.7575488194        9.2973052228
  O         2.3311449410       10.9376064842        9.3468519177
  O        10.4060441623        7.1578441040       13.5276150180
  O         1.3800297443       11.7273139632       12.9072846902
  O         6.0862055556       11.6308885166       16.2254022616
  O        12.5528202250        7.3905146396       11.6303975834
  O         6.3691403411        4.0174767167       14.9822535685
  O         9.1033422746       11.8980535628       14.7125163212
  O         4.0857381325        9.9576168292       17.2751489468
  O         3.6450727321        7.6290831338       15.6165385613
  O         0.9287033603        7.9553648547       13.5263910904
  O         5.0980999858       10.5463837782        8.5132841752
  O         4.8771716700       13.1395755353       11.1138310445
  O         6.5284683303       14.8630924116        9.5357791625
  O         6.9009067884       12.8249597555        7.7696228584
  O         3.0509112912       15.1994698921       11.9756488554
  O         9.8544720392       12.4017017999        7.2540549874
  O        10.2071372186        9.6934412313        6.2426698163
  O        12.0208382023        7.9675050310        7.3780412590
  O         1.7152526870       13.7097835662        9.9082438586
  O        -0.6477379852       12.6234566824       10.8749621375
  O         0.5072947565        6.6379259029       10.9597144639
  O         2.1773107998        7.8157551764        8.2877445078
  O         9.8941307751        5.9314730539       10.7999543166
  O         8.0449809820        5.8793746440        8.5768306280
  O         8.6895486179        4.2220892235       13.1636679768
  H         7.5391771177        6.2324959163       11.6434037885
  H         6.8897715234        7.2176575748       12.9986446182
  H         4.4424051216        8.3242364562       10.2721266188
  H         4.3539470238        7.4046942745       13.2099196143
  H         3.2977955069        6.8381673866       11.9112419547
  H         5.4057417678        5.2189617080       12.7701297632
  H         5.2852075263        5.4945123403       11.0105106427
  H         7.6936423873       13.0463413621       11.3241903412
  H         8.4198801140       11.9480030745       12.5243466104
  H         9.9872162708       13.5822127920       10.4408394923
  H        10.2541421926       13.4862645809       12.2173017290
  H        11.7224717850       11.8568165458       10.6193530137
  H        10.9233439769       11.1190728238       12.0330327085
  H        10.0148050692       11.2475890395        9.1006870589
  H         7.9627991356       11.5459273637        9.6461576752
  H         6.4804447006        7.5874362507       10.1168532065
  H         7.9810986347        9.1319283820       14.0914869530
  H         9.0178873836        8.4732771555       13.2392555959
  H         6.7159045875        8.1231912111       15.9790196186
  H         6.9001096489        9.6553734018       16.1653390582
  H         7.4427824138        6.3566959047       16.6181663530
  H         6.0727202808        5.8300326902       16.0945472926
  H        13.4593210180        7.7088696802       11.7338748019
  H        12.0775755697        8.0418830427       11.0097585877
  H         2.3576880827       10.6791864798       10.2955102505
  H         1.9802268347       11.8574868927        9.3288215553
  H        11.2033456157        7.0990313098       12.9583469407
  H         5.3428862359       11.1569217554       16.6821798411
  H         6.2820842909       12.4099925681       16.7650449017
  H         2.1854393595       11.3095757132       12.6816303574
  H         1.6279144882       12.6329057207       12.9355370305
  H        12.9798443123        9.7045332787        9.4789206642
  H        14.0300071326       10.4557145317        8.6010611664
  H         3.3486796174       10.4037073643       16.9897503027
  H         4.0299405049        9.1257004643       16.7065819747
  H         9.3297504103       10.9821086513       14.4269717006
  H         8.2230203421       11.7852173585       15.1103336335
  H         5.7478312408        3.3579375622       14.7038015956
  H         6.9287395601        3.8785312569       14.1567920235
  H         2.7301310868        7.3188283302       15.5657979394
  H         3.7556523247        8.3348124512       14.9182225316
  H         0.1792899507        8.4760067169       13.8602433803
  H         5.2303236066       12.3253709162       11.5675753663
  H         4.2188855108       12.7616808554       10.4957274544
  H         7.2580373403       15.2276968357       10.0463137169
  H         5.9954562518       14.3039353516       10.1655927069
  H         6.8073482855       13.6537579902        8.2870237192
  H         6.7136542766       13.0726938123        6.8503888760
  H         3.4660644735       16.0544783578       11.8084223362
  H         3.7537761197       14.5391329379       11.7509231365
  H        10.0444055633       11.5422384373        6.8000749295
  H         8.8801892591       12.5189435595        7.1646249561
  H        10.9264653282        9.1094795066        6.5917932322
  H        10.1364744536        9.4784201376        5.3363739605
  H        12.9722245040        7.8428354076        7.1042498810
  H        12.0358698500        8.1073394881        8.3908811371
  H         0.8338550307       13.4821202937       10.2900813998
  H         2.0672720411       14.4250691497       10.4815614381
  H        -0.0330843068       12.2045264089       11.5100873255
  H        -1.4521004596       12.7872268516       11.3864552414
  H         9.7005693630        6.8871978160       10.5944164193
  H        10.8685744088        5.8650643932       10.7940340261
  H         8.3412357897        5.8730456047        7.6467864124
  H         8.8801461350        5.7607608596        9.0971278489
  H         1.3583766701        7.5959874903        8.7619397253
  H         2.2188064808        8.8031864646        8.3227699383
  H         0.6877192712        5.5496115443       11.0393351094
  H         4.1687564030       10.8350195422        8.6657169798
  H         5.5850876337       11.3208724494        8.1300468486
  H         8.9651884435        4.4607969075       12.2530261047
  H         9.2743662091        3.5019966528       13.4339475494
  H         9.7588638799        6.7828207284       12.8761507705
  H         0.5535091339        7.0898869376       11.8564045049
  H         1.4959981071        8.7090405341       13.3284640838
     120
 i =       43, time =       86.000, E =      -698.1500912962
  C         4.9009992755        8.2518522932       11.2774717550
  N         6.3691013181        7.9255255667       11.0886395457
  C         6.6706064997        6.8071996680       11.9920330238
  C         5.3844673064        5.9943517971       11.9823040957
  C         4.3326463666        7.0832038342       12.1565130158
 Cu         7.4921358809        9.5806934648       11.1811940019
  O         8.4694922915        9.2316358148       13.2082475231
  C         4.7269767500        9.6265401104       11.9276195808
  O         5.7570822674       10.4066662794       11.9201070061
  N         8.4450173919       11.2442091628       10.5074987555
  C         8.5230244175       12.3621336681       11.5151122574
  C         9.9227829723       12.9355210567       11.3293855842
  C        10.7499605041       11.6551825692       11.0860804935
  C         9.8606647915       10.8558554002       10.1217547870
  C        10.0985972349        9.3551021116       10.1027071252
  O        11.2779003857        8.9251698258        9.8537926294
  O         9.1010182430        8.6043997732       10.4145002997
  O         3.6023370620       10.0363788717       12.2286761069
  O         7.1603727434        8.9284090652       15.5617101835
  O         6.5169534057        6.4576102889       16.7164344099
  O        13.9426797107        9.7573033777        9.2981469193
  O         2.3549903440       10.9389690149        9.3271470621
  O        10.4057301679        7.1499074489       13.5258803947
  O         1.3774135541       11.7309302333       12.9007733286
  O         6.0827565119       11.6357199036       16.2309502351
  O        12.5547432021        7.3922949582       11.6289723285
  O         6.3787734377        4.0154917853       14.9701728577
  O         9.1045255372       11.9110552819       14.7158066864
  O         4.0875573950        9.9579097919       17.2875089655
  O         3.6400572997        7.6247245747       15.6328656580
  O         0.9245157073        7.9756356467       13.5182860323
  O         5.0965160967       10.5470662347        8.5034716498
  O         4.8764706393       13.1322973226       11.1080932988
  O         6.5274736080       14.8607571893        9.5348770974
  O         6.9006323859       12.8221887803        7.7670525140
  O         3.0499703811       15.1884773796       11.9728774831
  O         9.8501638474       12.3995120000        7.2523005475
  O        10.2068056596        9.6947131223        6.2471607460
  O        12.0232678375        7.9782250702        7.3825599988
  O         1.7165950913       13.6989478661        9.9167441612
  O        -0.6461259077       12.6235566589       10.8756034938
  O         0.4914254206        6.6377095111       10.9701350391
  O         2.1513462749        7.8204356463        8.2590838020
  O         9.8787871262        5.9394973578       10.8083717854
  O         8.0421683982        5.8795765395        8.5869225926
  O         8.6910043749        4.2202308593       13.1691542816
  H         7.5233188819        6.2402586996       11.6180765128
  H         6.9122845402        7.2084070331       12.9842717843
  H         4.4324523400        8.3114053119       10.2804873825
  H         4.3074624374        7.3955096132       13.2151707094
  H         3.2902904079        6.8376162751       11.9061056853
  H         5.4229058607        5.2244688758       12.7692111241
  H         5.2863080714        5.4910552503       11.0086177730
  H         7.6949814945       13.0486201033       11.3189602160
  H         8.4170752827       11.9504891698       12.5274189771
  H         9.9836399585       13.5818336508       10.4409947227
  H        10.2631061083       13.4915728654       12.2144650029
  H        11.7263659000       11.8566027262       10.6289552147
  H        10.9089613091       11.1198445544       12.0351212015
  H        10.0182191055       11.2396601832        9.0919746066
  H         7.9647884815       11.5533845569        9.6485568541
  H         6.4867882742        7.5987963721       10.1155161635
  H         8.0001846657        9.1344968269       14.0855031479
  H         9.0525349842        8.4202852468       13.2482712597
  H         6.7232530132        8.1141983082       15.9776235774
  H         6.9295626012        9.6459666986       16.1861436760
  H         7.5022382628        6.3237726581       16.5910344025
  H         6.1223541152        5.8406916456       16.0765118477
  H        13.4711209526        7.7026170384       11.7171215386
  H        12.0862378158        8.0184814401       11.0271857077
  H         2.3702033088       10.6762767451       10.2643704437
  H         1.9926102772       11.8660371032        9.3303416465
  H        11.2061277260        7.1410693738       12.9854468094
  H         5.3610840424       11.1391139248       16.7264255244
  H         6.2836368839       12.4106322635       16.7905357968
  H         2.2289603151       11.2978444458       12.6475657121
  H         1.6246563674       12.6929995689       12.9441033010
  H        12.9726327895        9.7356702404        9.4677831794
  H        14.0499329113       10.4214175623        8.6219099874
  H         3.3117749817       10.5485064373       16.9787751201
  H         4.0701157523        9.1318308463       16.7221555779
  H         9.3164689397       11.0048043396       14.3803105160
  H         8.2287169340       11.7793763392       15.1417286840
  H         5.7534661710        3.2817122346       14.6783677564
  H         6.9669491033        3.9382003578       14.1888813013
  H         2.7224091738        7.3190420366       15.5782067229
  H         3.7516489686        8.2540671299       14.8794284520
  H         0.1345082354        8.3941832380       13.8866979961
  H         5.2255202642       12.3304006535       11.5567256996
  H         4.2162617130       12.7608613036       10.4933412049
  H         7.2769799072       15.2290802732       10.0574889672
  H         5.9948640921       14.3173993639       10.1646511945
  H         6.7996979447       13.6465231786        8.2792055833
  H         6.6820415676       13.0617519898        6.8493017052
  H         3.4736108223       16.0602147185       11.7972375407
  H         3.7456314062       14.5312693787       11.7547772594
  H        10.0447116720       11.5169487973        6.7738634317
  H         8.8847778665       12.5252200512        7.1790775679
  H        10.9383559551        9.1238622486        6.5995956715
  H        10.1700682166        9.5131920650        5.2575246219
  H        12.9339319763        7.8813878246        7.1183414688
  H        12.0227801447        8.0529810586        8.3562769570
  H         0.8243692537       13.5021671237       10.2748878687
  H         2.0780908013       14.4176128156       10.4838039120
  H        -0.0691898147       12.1905385549       11.5163254723
  H        -1.4595072466       12.7462253572       11.3935725073
  H         9.6845755370        6.8860521137       10.5966011169
  H        10.8529031158        5.8813093618       10.8285620283
  H         8.3363449197        5.8711112909        7.6701494167
  H         8.8595445027        5.7613104162        9.1063754530
  H         1.3555665898        7.5877792532        8.7544244433
  H         2.2091968491        8.7896571760        8.3075345905
  H         0.7498684317        5.5165678769       11.0850300744
  H         4.1891137727       10.8528939874        8.6689786206
  H         5.5885787799       11.3146125313        8.1264634071
  H         8.9396641549        4.4523961187       12.2533516621
  H         9.2786540472        3.4759401652       13.4158835912
  H         9.7267896074        6.7407137934       12.9224263337
  H         0.4405221029        6.9956113252       11.6247463528
  H         1.5676205036        8.6572231048       13.2997055557
     120
 i =       44, time =       88.000, E =      -698.1554097841
  C         4.9025150764        8.2470067641       11.2805371195
  N         6.3618313807        7.9336503810       11.0875441980
  C         6.6685361664        6.8143770062       11.9852053689
  C         5.3810690872        5.9958340936       11.9750474360
  C         4.3289853333        7.0882796299       12.1524793803
 Cu         7.4959476016        9.5784355549       11.1838511408
  O         8.4728920407        9.2296384806       13.2081324697
  C         4.7321347510        9.6160035305       11.9276060186
  O         5.7506630262       10.4020310258       11.9216911522
  N         8.4495156200       11.2494049383       10.5090049097
  C         8.5225071914       12.3673018794       11.5185469364
  C         9.9227674739       12.9370695940       11.3308488279
  C        10.7481404359       11.6565462674       11.0846820907
  C         9.8653902903       10.8585621243       10.1171439068
  C        10.1065367422        9.3534921603       10.1079660105
  O        11.2812936422        8.9313972910        9.8510017988
  O         9.1066574108        8.6099458939       10.4176236708
  O         3.6102986175       10.0262151144       12.2383274512
  O         7.1562477451        8.9321501164       15.5627738309
  O         6.5177594305        6.4650275245       16.7281070633
  O        13.9495823926        9.7555668457        9.3004737176
  O         2.3789039577       10.9414095645        9.3069221334
  O        10.4008681485        7.1417112946       13.5244718083
  O         1.3755514848       11.7367413855       12.8940967463
  O         6.0784529290       11.6406292522       16.2373242050
  O        12.5564878244        7.3930276980       11.6289566461
  O         6.3856726546        4.0096549700       14.9550368512
  O         9.1056141502       11.9224493513       14.7192345342
  O         4.0866342115        9.9608866453       17.2982486731
  O         3.6361928814        7.6223093597       15.6487241380
  O         0.9202870623        7.9931791843       13.5109592534
  O         5.0970720381       10.5480088787        8.4931181240
  O         4.8756459286       13.1261632039       11.1018173283
  O         6.5275780110       14.8595262598        9.5343408318
  O         6.9010628793       12.8178188730        7.7630322546
  O         3.0496422353       15.1789977545       11.9692455875
  O         9.8468666564       12.3945630599        7.2486421505
  O        10.2064402820        9.6958031126        6.2477652805
  O        12.0237549694        7.9881762589        7.3868270043
  O         1.7187877313       13.6878830582        9.9248663670
  O        -0.6454620441       12.6241068876       10.8755503285
  O         0.4818689552        6.5956085483       10.9233716885
  O         2.1261329652        7.8246974825        8.2299028227
  O         9.8633156930        5.9465422929       10.8163774588
  O         8.0383293109        5.8801578047        8.5977223303
  O         8.6921994594        4.2174984537       13.1747426476
  H         7.5143198944        6.2495537163       11.5904776677
  H         6.9307794014        7.1964782592       12.9728221990
  H         4.4205141781        8.2971000277       10.2949175262
  H         4.2662935958        7.3844919509       13.2145239356
  H         3.2903918606        6.8315897512       11.8909748328
  H         5.4284010114        5.2346012015       12.7683548988
  H         5.2856704104        5.4865228684       11.0059338044
  H         7.6962202524       13.0555927478       11.3158538055
  H         8.4129227321       11.9554556963       12.5285039249
  H         9.9789269535       13.5832168756       10.4413780325
  H        10.2710109400       13.4963614232       12.2101937115
  H        11.7317336107       11.8563822926       10.6410926573
  H        10.8938886687       11.1192134688       12.0351743730
  H        10.0244773802       11.2301580938        9.0874801484
  H         7.9657404066       11.5609935894        9.6586944489
  H         6.4976872191        7.6110976872       10.1187665074
  H         8.0057164721        9.1477674469       14.0750435155
  H         9.0989337514        8.3990814623       13.2528206529
  H         6.7510732076        8.1212922067       15.9600393188
  H         6.9632962151        9.6477015470       16.1947164983
  H         7.5144575577        6.2891841967       16.5728061648
  H         6.1695261167        5.8360119926       16.0507811336
  H        13.4810244825        7.6984607150       11.6949060163
  H        12.1004196731        8.0024451638       11.0357853423
  H         2.3826459290       10.6721338582       10.2374024810
  H         2.0157434260       11.8600908793        9.3374639252
  H        11.2425643899        7.1910864062       12.9917374108
  H         5.3945140913       11.1263933225       16.7577236218
  H         6.2827757594       12.4034230634       16.8137011112
  H         2.2702786189       11.2837572308       12.6172544487
  H         1.6143210703       12.7202701797       12.9549320234
  H        12.9717178906        9.7669848344        9.4546043057
  H        14.0771163367       10.4130292470        8.6182298889
  H         3.3300066478       10.6357624085       16.9873546883
  H         4.0946501114        9.1555153388       16.7539083670
  H         9.2961502509       11.0445805230       14.3402767417
  H         8.2429187678       11.7747929249       15.1683439875
  H         5.7748642037        3.2462872980       14.6916424286
  H         7.0343853573        4.0228937985       14.2245363747
  H         2.7017379583        7.3204211401       15.5846870223
  H         3.7383131032        8.1519186263       14.8533225968
  H         0.0906673704        8.3285933888       13.9141015772
  H         5.2257771469       12.3212826153       11.5539936996
  H         4.2099004346       12.7577083748       10.4840864735
  H         7.2770381865       15.2202964388       10.0555971541
  H         5.9928597875       14.3275089416       10.1682101893
  H         6.7897191196       13.6661788852        8.2910513741
  H         6.6481570146       13.0507200602        6.8494703357
  H         3.4701508887       16.0456407498       11.7906851938
  H         3.7489412215       14.5164213483       11.7638578029
  H        10.0295070929       11.5334023468        6.7722471842
  H         8.8868149992       12.5273760904        7.1977346616
  H        10.9499712856        9.1337754722        6.6062870442
  H        10.2082337410        9.5565085626        5.2397253340
  H        12.9330274982        7.9182709382        7.1269892207
  H        12.0056163043        8.0053475729        8.3255759918
  H         0.8053147719       13.5301423075       10.2579263687
  H         2.0855718714       14.4058834138       10.4881480768
  H        -0.0782084096       12.1507400664       11.5458687308
  H        -1.4721593511       12.7111664828       11.3921802944
  H         9.6669100667        6.8969126832       10.5988022864
  H        10.8394087311        5.9012266015       10.8627288165
  H         8.3341158855        5.8719428337        7.6769855717
  H         8.8432516227        5.7587520459        9.1211415384
  H         1.3415031644        7.5790049384        8.7607507827
  H         2.1951972822        8.7824297181        8.2949617392
  H         0.7642702348        5.6910938561       11.1300759082
  H         4.1905997184       10.8741497963        8.6734281291
  H         5.5832843371       11.2980278324        8.1322691025
  H         8.9189720731        4.4469460537       12.2520897523
  H         9.2777639225        3.4636682146       13.3928797411
  H         9.7310470075        6.6927691194       12.9902604700
  H         0.2704235852        7.3561321469       12.2944360530
  H         1.6451358695        8.6332894885       13.2634339055
     120
 i =       45, time =       90.000, E =      -698.0620877914
  C         4.9038294983        8.2416791870       11.2858502658
  N         6.3537715219        7.9426221868       11.0851914570
  C         6.6668532963        6.8193166230       11.9772068900
  C         5.3783123694        5.9965694356       11.9694615672
  C         4.3242304654        7.0936258553       12.1482444725
 Cu         7.4996027148        9.5762613077       11.1865212113
  O         8.4798474573        9.2236676473       13.2085567224
  C         4.7404591982        9.6067336166       11.9226911188
  O         5.7462503000       10.3976878844       11.9234237126
  N         8.4540436889       11.2529799266       10.5110533008
  C         8.5221833517       12.3718539250       11.5205486085
  C         9.9236076209       12.9381970780       11.3324586620
  C        10.7469597670       11.6587594412       11.0833559898
  C         9.8694434118       10.8620576200       10.1120627657
  C        10.1155059379        9.3539329301       10.1142546735
  O        11.2823418996        8.9380036459        9.8485149872
  O         9.1134302014        8.6142130022       10.4201093075
  O         3.6135810597       10.0156522731       12.2500786889
  O         7.1519401325        8.9355155453       15.5644283148
  O         6.5238900943        6.4709574646       16.7374813299
  O        13.9546856655        9.7527582486        9.3041224751
  O         2.4024121439       10.9445652191        9.2856899878
  O        10.3963081426        7.1353436838       13.5244012091
  O         1.3781882884       11.7441249277       12.8865242812
  O         6.0736194029       11.6458520145       16.2446890418
  O        12.5596551560        7.3915517057       11.6320166665
  O         6.3892195114        4.0007722952       14.9387632628
  O         9.1061142035       11.9338008099       14.7233339435
  O         4.0818931620        9.9713117220       17.3092305034
  O         3.6306283432        7.6194991919       15.6660124929
  O         0.9154076699        8.0083252901       13.5025062922
  O         5.0975417337       10.5476377911        8.4837556946
  O         4.8745556996       13.1207676812       11.0951415691
  O         6.5286039467       14.8593745372        9.5339094371
  O         6.9018304421       12.8144787590        7.7588946554
  O         3.0499332064       15.1703999886       11.9649498577
  O         9.8448984213       12.3882826209        7.2440539413
  O        10.2065416256        9.6964875528        6.2437436655
  O        12.0218530276        7.9976005230        7.3861133685
  O         1.7213755784       13.6768665499        9.9323567542
  O        -0.6444871219       12.6233765924       10.8777858040
  O         0.4700384010        6.5597655914       10.8834866311
  O         2.1007500111        7.8271390671        8.2008524625
  O         9.8477071870        5.9531651518       10.8240433737
  O         8.0328009403        5.8812510679        8.6081504089
  O         8.6933133963        4.2139567065       13.1803757436
  H         7.5120514950        6.2601592942       11.5617264616
  H         6.9449330788        7.1865214787       12.9709782994
  H         4.4053735496        8.2834127418       10.3087739872
  H         4.2375233150        7.3735666345       13.2083836617
  H         3.2980638259        6.8207733264       11.8617177577
  H         5.4210744607        5.2471419564       12.7676857239
  H         5.2817952265        5.4817429844       11.0015236221
  H         7.6980892122       13.0661293140       11.3156087637
  H         8.4067185123       11.9629499376       12.5291460490
  H         9.9734766666       13.5858636219       10.4421509334
  H        10.2773725460       13.5005738393       12.2055330434
  H        11.7375670278       11.8562207250       10.6555204839
  H        10.8790192210       11.1170877800       12.0330855199
  H        10.0331221235       11.2219255512        9.0840260446
  H         7.9626083767       11.5696146835        9.6694930069
  H         6.5103372772        7.6234046502       10.1213057371
  H         7.9933823231        9.1657372461       14.0739506457
  H         9.1260533526        8.4470776327       13.2550325334
  H         6.7832625610        8.1220940690       15.9443085077
  H         6.9967683928        9.6613623322       16.1978822367
  H         7.4587977451        6.2693280784       16.5792540944
  H         6.2067225997        5.8313727404       16.0360980116
  H        13.4824125656        7.6917289019       11.6665019443
  H        12.1008642162        8.0177287808       11.0109120823
  H         2.3959700958       10.6600496789       10.2222627587
  H         2.0438251292       11.8526495496        9.3456330688
  H        11.2580693252        7.2398313434       12.9969388512
  H         5.4362857494       11.1138583188       16.7763262243
  H         6.2813982222       12.3893836318       16.8318149621
  H         2.2518254117       11.3033606412       12.6095318861
  H         1.5947505629       12.6847303032       12.9631329033
  H        12.9849181678        9.7948064463        9.4391945935
  H        14.1140177290       10.4273685304        8.5927263277
  H         3.4311219946       10.6234902377       17.0205186571
  H         4.0938671761        9.1650295339       16.7669767476
  H         9.2754627455       11.0774681462       14.2985005246
  H         8.2670520530       11.7733870130       15.1889178379
  H         5.8332553450        3.2628103530       14.7280473221
  H         7.1174684746        4.1122148754       14.2531662290
  H         2.6974077769        7.3246582276       15.5972510778
  H         3.7329559976        8.0634191330       14.8029668701
  H         0.0790731759        8.2963993045       13.9410818938
  H         5.2274534357       12.3039887158       11.5547411570
  H         4.2058214415       12.7544883951       10.4735731474
  H         7.2640670795       15.2046964608       10.0427881310
  H         5.9862794006       14.3309676217       10.1773480754
  H         6.7825573407       13.6734578801        8.2976439845
  H         6.6137922710       13.0391512858        6.8553679814
  H         3.4599290809       16.0191264081       11.7870734160
  H         3.7594592942       14.4992007871       11.7787337172
  H        10.0047562397       11.5662281224        6.7826729882
  H         8.8748644102       12.5271105613        7.2191382636
  H        10.9536785654        9.1437703846        6.6070258112
  H        10.2497611320        9.6063736367        5.2990652623
  H        12.9790358631        7.9529923616        7.1280856545
  H        11.9841430808        7.9667243132        8.3752784565
  H         0.7838455043       13.5637269552       10.2387010750
  H         2.0898699495       14.3911817978       10.4953169533
  H        -0.0857026377       12.1138124232       11.5584679275
  H        -1.4835326575       12.6835685312       11.3737600243
  H         9.6486533176        6.9126201830       10.6038566070
  H        10.8240663475        5.9237133127       10.8955597506
  H         8.3329095335        5.8754696426        7.6765412043
  H         8.8445904702        5.7510598542        9.1476471140
  H         1.3350207255        7.5739431124        8.7722338665
  H         2.1770346380        8.7992716653        8.2866957095
  H         0.7782908495        5.8587534569       11.1961672514
  H         4.1857205389       10.8908780098        8.6767097076
  H         5.5924937837       11.3025294636        8.1312264909
  H         8.9012708044        4.4464279232       12.2488522856
  H         9.2716953212        3.4632428407       13.3677575893
  H         9.7486349097        6.6176216438       13.0418230210
  H         0.1643001061        7.6378928070       12.8502341995
  H         1.6776920548        8.6159979651       13.2303493336
     120
 i =       46, time =       92.000, E =      -697.9139874384
  C         4.9046703026        8.2365004248       11.2926092388
  N         6.3454635518        7.9517437258       11.0820436745
  C         6.6659203428        6.8216603178       11.9679970296
  C         5.3763437243        5.9970891791       11.9655455473
  C         4.3185938863        7.0979516985       12.1432922526
 Cu         7.5031477756        9.5742412673       11.1892211526
  O         8.4887171574        9.2161040361       13.2098970408
  C         4.7507964897        9.5996766921       11.9139313808
  O         5.7438499122       10.3938120390       11.9253015920
  N         8.4585777045       11.2549558521       10.5136004012
  C         8.5221576259       12.3758389535       11.5209377087
  C         9.9252543019       12.9391266078       11.3339735814
  C        10.7464562267       11.6618271533       11.0822203445
  C         9.8726547407       10.8661425779       10.1071825907
  C        10.1236653645        9.3569661835       10.1214381267
  O        11.2823962997        8.9447840279        9.8463542699
  O         9.1216341619        8.6170437712       10.4219832731
  O         3.6119947656       10.0041381814       12.2642148793
  O         7.1485822998        8.9406064095       15.5654743412
  O         6.5299208810        6.4747515404       16.7439045197
  O        13.9598778403        9.7519810394        9.3058339374
  O         2.4263160130       10.9471649789        9.2651846875
  O        10.3942519437        7.1319857209       13.5258935056
  O         1.3828557988       11.7489769330       12.8782911581
  O         6.0690875701       11.6512995165       16.2521034367
  O        12.5622989249        7.3899333181       11.6361724334
  O         6.3959249415        3.9961689097       14.9228374834
  O         9.1069910043       11.9459188518       14.7276872990
  O         4.0795585743        9.9835316241       17.3227141290
  O         3.6233652280        7.6174745126       15.6824599641
  O         0.9068903696        8.0206397001       13.4955624518
  O         5.0969775295       10.5469423542        8.4755889282
  O         4.8734201587       13.1149914203       11.0887179597
  O         6.5278954437       14.8587827839        9.5327908397
  O         6.9028330351       12.8132469237        7.7554771409
  O         3.0504655413       15.1598648419       11.9604898253
  O         9.8421665211       12.3849569462        7.2409374644
  O        10.2072195205        9.6974779827        6.2422626919
  O        12.0222007764        8.0064797410        7.3849774691
  O         1.7233005387       13.6658820377        9.9392341627
  O        -0.6421258005       12.6202582056       10.8833617676
  O         0.4464669874        6.5513861032       10.8347622058
  O         2.0749298711        7.8296447624        8.1721021403
  O         9.8320294006        5.9601635713       10.8314440096
  O         8.0273204169        5.8826254081        8.6180054641
  O         8.6937635380        4.2109171104       13.1852475757
  H         7.5123088420        6.2735876822       11.5354634195
  H         6.9532402924        7.1784460095       12.9733385348
  H         4.3880938261        8.2720487920       10.3195756062
  H         4.2230814464        7.3655682090       13.2027953850
  H         3.3097979277        6.8064902005       11.8180631621
  H         5.4018664337        5.2565398179       12.7701622458
  H         5.2738841646        5.4787258771       10.9977449206
  H         7.7026442640       13.0776936625       11.3181528459
  H         8.3981543149       11.9725115682       12.5305598303
  H         9.9680536630       13.5886460293       10.4439891536
  H        10.2825435122       13.5050044466       12.2027403182
  H        11.7438851791       11.8563797073       10.6711348288
  H        10.8651950472       11.1133846827       12.0298414394
  H        10.0437363159       11.2173578069        9.0776421314
  H         7.9558488931       11.5785990987        9.6775055202
  H         6.5207148920        7.6348002616       10.1186829540
  H         7.9739779882        9.1824450906       14.0728765934
  H         9.1490620710        8.5275635566       13.2597765078
  H         6.8053622279        8.0962857754       15.9489619675
  H         7.0272229736        9.6769527755       16.1959605821
  H         7.4305676366        6.2577135435       16.6087665697
  H         6.2231427497        5.8389511668       16.0474969563
  H        13.4868160244        7.6832680058       11.6336152917
  H        12.1057022676        8.0330244101       10.9815644141
  H         2.4122774210       10.6420433157       10.2003090596
  H         2.0684127111       11.8626930554        9.3517984846
  H        11.2259702174        7.2746924039       13.0095598887
  H         5.4699576913       11.0895061167       16.7923449183
  H         6.2842867987       12.3816853218       16.8518196386
  H         2.1979571066       11.3445007516       12.6169773070
  H         1.5822269185       12.6604141259       12.9731670435
  H        12.9946318475        9.8187413572        9.4232899550
  H        14.1494867168       10.4164270874        8.5954688540
  H         3.5170032071       10.5975620627       17.0368167529
  H         4.0694691396        9.1661437795       16.7626453724
  H         9.2565730953       11.0962249182       14.2516226108
  H         8.2843579051       11.7734703979       15.2121968678
  H         5.8739405676        3.2433747544       14.7439648246
  H         7.1689183992        4.1805138819       14.2996217382
  H         2.7047661197        7.3247721662       15.6252718202
  H         3.7429452234        7.9771942165       14.7524774099
  H         0.1036298474        8.3404429407       14.0396892545
  H         5.2226315509       12.2945408798       11.5481882815
  H         4.2090627637       12.7526776885       10.4661481456
  H         7.2732906752       15.1993928402       10.0414507122
  H         5.9815774521       14.3337192948       10.1814527695
  H         6.7807723920       13.6516270616        8.2885297151
  H         6.5788050590       13.0281820168        6.8638912960
  H         3.4600749748       16.0160851987       11.7790864086
  H         3.7659090353       14.4898967253       11.8009465781
  H         9.9856661286       11.5482100500        6.7684522406
  H         8.8661891307       12.5233232549        7.2440777574
  H        10.9483758233        9.1542893023        6.6061623343
  H        10.2938980681        9.6492755406        5.3161872761
  H        12.9918787303        7.9900066029        7.1492900468
  H        11.9646334383        7.9384668885        8.4045077562
  H         0.7738531071       13.6001222684       10.2137696105
  H         2.0938621070       14.3771798035       10.5074427692
  H        -0.1055257815       12.0987649834       11.5334044575
  H        -1.4977146625       12.6644831765       11.3403882350
  H         9.6307872601        6.9228532272       10.6155746512
  H        10.8054691958        5.9474019584       10.9263083474
  H         8.3285318000        5.8815965442        7.6909673752
  H         8.8422445584        5.7419818639        9.1681822794
  H         1.3462131755        7.5732767642        8.7820389404
  H         2.1526541024        8.8085176044        8.2800596096
  H         0.9686683136        5.6167891915       11.4411802810
  H         4.1939958014       10.8947119848        8.6742060529
  H         5.6120720206       11.3203226788        8.1273388349
  H         8.8823897145        4.4518143066       12.2507217320
  H         9.2744862848        3.4540775275       13.3485892854
  H         9.7740334106        6.5118821440       13.0649411599
  H         0.1384768329        7.8620938870       13.2751027378
  H         1.6758168528        8.6163614394       13.1760050177
     120
 i =       47, time =       94.000, E =      -697.9353658024
  C         4.9044971834        8.2322070290       11.2993411334
  N         6.3376498828        7.9600869567       11.0781783948
  C         6.6660570153        6.8214947187       11.9582644397
  C         5.3750671211        5.9977220483       11.9631104080
  C         4.3125467371        7.1001136562       12.1371659913
 Cu         7.5066113784        9.5724114182       11.1919593097
  O         8.4948106998        9.2120334943       13.2124578763
  C         4.7594780833        9.5955261690       11.9032198106
  O         5.7439328327       10.3908083882       11.9271904174
  N         8.4627369923       11.2555813264       10.5162026742
  C         8.5225850775       12.3793279330       11.5199252481
  C         9.9276014548       12.9400846392       11.3352997963
  C        10.7466227302       11.6656285247       11.0814303181
  C         9.8751101661       10.8707515926       10.1028541810
  C        10.1296705430        9.3630214876       10.1292188919
  O        11.2825665252        8.9516216476        9.8444725422
  O         9.1310980421        8.6184119786       10.4234086220
  O         3.6073572924        9.9911992084       12.2801539851
  O         7.1458050975        8.9460754002       15.5660939065
  O         6.5319034786        6.4777761713       16.7483739839
  O        13.9658453025        9.7530780706        9.3056883815
  O         2.4504933932       10.9498305374        9.2463502834
  O        10.3904686899        7.1293014203       13.5284836119
  O         1.3826043037       11.7507388382       12.8709244697
  O         6.0652034504       11.6568764558       16.2595676092
  O        12.5632413699        7.3901211053       11.6393741560
  O         6.4069474486        3.9987684851       14.9084889305
  O         9.1088884496       11.9575850234       14.7312141550
  O         4.0886468990        9.9853192261       17.3413511044
  O         3.6166409456        7.6177863250       15.6952207109
  O         0.9300398631        8.0375763111       13.5033357007
  O         5.0973606084       10.5476873831        8.4675432341
  O         4.8725824495       13.1087170196       11.0830752531
  O         6.5258338553       14.8578522132        9.5316411454
  O         6.9042564458       12.8126761821        7.7520397354
  O         3.0514435839       15.1481940617       11.9559736857
  O         9.8384708350       12.3829856091        7.2385054030
  O        10.2075139844        9.6992342906        6.2455476690
  O        12.0251335909        8.0147612221        7.3863194945
  O         1.7245895587       13.6551229608        9.9455588252
  O        -0.6392795350       12.6158841986       10.8901784851
  O         0.4286870352        6.5343123378       10.7941814984
  O         2.0485327532        7.8334724631        8.1442626691
  O         9.8164076870        5.9677573003       10.8388128710
  O         8.0226082596        5.8841401128        8.6285198469
  O         8.6938626044        4.2083041203       13.1893864654
  H         7.5127449730        6.2895545134       11.5146002859
  H         6.9538182729        7.1701211896       12.9688409586
  H         4.3732323762        8.2641841365       10.3301034784
  H         4.2194439179        7.3615079353       13.2002832522
  H         3.3232589245        6.7921183083       11.7662009499
  H         5.3740538674        5.2602346242       12.7761886583
  H         5.2622667632        5.4786339639       10.9972164270
  H         7.7103190654       13.0884265744       11.3218522317
  H         8.3878809215       11.9836562153       12.5325759087
  H         9.9636934346       13.5909346310       10.4468449474
  H        10.2863811595       13.5094769708       12.2028456588
  H        11.7509029439       11.8570546209       10.6863775304
  H        10.8532244538       11.1086594958       12.0263476169
  H        10.0543663474       11.2174460781        9.0682287488
  H         7.9494282865       11.5841949707        9.6854890612
  H         6.5246483138        7.6466994667       10.1125575468
  H         7.9618829696        9.1912367723       14.0603848529
  H         9.2223909897        8.5633335693       13.2754725464
  H         6.8266941454        8.0749501903       15.9674598304
  H         7.0515599983        9.6868451215       16.1911195014
  H         7.5023876605        6.2406079990       16.6563399485
  H         6.2074103603        5.8499899411       16.0743551251
  H        13.4988411136        7.6715259058       11.5989348316
  H        12.1288796815        8.0207414526       10.9753647555
  H         2.4325757443       10.6203403519       10.1644154179
  H         2.0934190163       11.8783133848        9.3543738302
  H        11.1800728325        7.2931246449       13.0111037414
  H         5.4917031681       11.0523128445       16.8081803014
  H         6.2913190436       12.3816275192       16.8744720289
  H         2.2103114552       11.3526288377       12.6068004270
  H         1.5863758024       12.7106820206       12.9923211170
  H        12.9918376929        9.8384998831        9.4081309404
  H        14.1832589361       10.3828515206        8.6238981613
  H         3.4401148369       10.7223808844       16.9639339386
  H         4.0276594648        9.1866859554       16.7629947236
  H         9.2344086840       11.1229104752       14.2132825997
  H         8.2902674173       11.7734236307       15.2403638982
  H         5.8905335469        3.1601894573       14.7246784270
  H         7.1767939236        4.2079167782       14.3568567662
  H         2.6956013652        7.3123722461       15.6685668532
  H         3.7634491346        7.8777234866       14.7458312342
  H         0.1616708331        8.5323120775       14.3451412500
  H         5.2107397546       12.2954677009       11.5333663657
  H         4.2150913998       12.7500920179       10.4577892451
  H         7.2950947892       15.1999358988       10.0457338935
  H         5.9828756819       14.3389327709       10.1765643883
  H         6.7812765243       13.6234577306        8.2779112286
  H         6.5432798839       13.0182963466        6.8714857856
  H         3.4651518293       16.0229667744       11.7691452500
  H         3.7696845005       14.4879641504       11.8280631336
  H         9.9675384716       11.5046018414        6.7452216475
  H         8.8693896203       12.5152239763        7.2709594382
  H        10.9449661002        9.1575312311        6.6123151479
  H        10.3446466440        9.6856515639        5.2463185810
  H        12.9633162104        8.0278132577        7.1925587447
  H        11.9503442348        7.9259375013        8.3652514792
  H         0.7737939351       13.6340083320       10.1842520010
  H         2.0994056494       14.3626636038       10.5230651972
  H        -0.1201441125       12.0902170616       11.4961512472
  H        -1.5205745507       12.6524451516       11.2983797783
  H         9.6125449550        6.9258722239       10.6349002780
  H        10.7874335340        5.9706720434       10.9548038769
  H         8.3241292108        5.8900573226        7.7134439010
  H         8.8236825986        5.7342581963        9.1728590049
  H         1.3683880257        7.5715712559        8.7926362562
  H         2.1231627455        8.7956090244        8.2714221304
  H         1.0727388700        5.5265134814       11.5815524678
  H         4.2068446256       10.8894226254        8.6670147545
  H         5.6202207702       11.3195015903        8.1357095978
  H         8.8613444063        4.4631105144       12.2585199110
  H         9.2836417027        3.4383377865       13.3353442291
  H         9.8433315233        6.4175915396       13.0879709977
  H        -0.3723145594        7.8526308930       13.2565854775
  H         1.6366501470        8.6348662030       13.0870247877
     120
 i =       48, time =       96.000, E =      -697.8880908410
  C         4.9026505488        8.2295617380       11.3046724685
  N         6.3312060048        7.9669380147       11.0735742205
  C         6.6671168152        6.8190138347       11.9485959178
  C         5.3741745518        5.9984599695       11.9621172264
  C         4.3066062286        7.0994502871       12.1301103797
 Cu         7.5099888990        9.5707577132       11.1947488402
  O         8.4997472938        9.2102924505       13.2153502907
  C         4.7613685292        9.5944205296       11.8928299875
  O         5.7476876863       10.3892196389       11.9287751117
  N         8.4661043939       11.2550157824       10.5186874686
  C         8.5236664076       12.3823806307       11.5181030359
  C         9.9305328247       12.9412579350       11.3365467648
  C        10.7475011079       11.6699210504       11.0811723775
  C         9.8771633817       10.8759158480       10.0990741517
  C        10.1340884896        9.3725477533       10.1367971266
  O        11.2828370835        8.9586121549        9.8429220107
  O         9.1406727358        8.6183588382       10.4248377803
  O         3.6030368014        9.9768970940       12.2960766236
  O         7.1432966532        8.9500254180       15.5664605510
  O         6.5380532507        6.4797853012       16.7517169225
  O        13.9706181009        9.7530476555        9.3069759298
  O         2.4738175805       10.9539755278        9.2280582012
  O        10.3819648911        7.1257328346       13.5330629954
  O         1.3796056986       11.7552929612       12.8646106049
  O         6.0617189808       11.6623075290       16.2683598329
  O        12.5638382862        7.3921297731       11.6416114339
  O         6.4141096413        4.0010065742       14.8966234704
  O         9.1108448537       11.9680989161       14.7341246689
  O         4.0945702862        9.9928349611       17.3579263419
  O         3.6103752313        7.6195167629       15.7055554705
  O         0.9440631458        8.0543278742       13.5185499587
  O         5.1000959099       10.5490891466        8.4592621034
  O         4.8719530514       13.1027911960       11.0779866046
  O         6.5248922715       14.8578952390        9.5312685193
  O         6.9063149869       12.8105554946        7.7470396297
  O         3.0530613192       15.1378043359       11.9513385353
  O         9.8352881899       12.3784251114        7.2348064076
  O        10.2078823225        9.7017891710        6.2442097647
  O        12.0267364423        8.0226178041        7.3881201876
  O         1.7263132589       13.6448864164        9.9513425844
  O        -0.6384357082       12.6127890097       10.8951695536
  O         0.4163580451        6.5088249914       10.7615892311
  O         2.0221550344        7.8374507761        8.1165334084
  O         9.8012002718        5.9754750099       10.8464928731
  O         8.0173170649        5.8860062550        8.6403774754
  O         8.6945701068        4.2049390242       13.1935090850
  H         7.5154633882        6.3045240370       11.4992078891
  H         6.9475682954        7.1620790150       12.9538002138
  H         4.3652813124        8.2605800010       10.3417037431
  H         4.2197557014        7.3597451906       13.1941053533
  H         3.3379199248        6.7821451883       11.7168792059
  H         5.3428972116        5.2615698865       12.7812987809
  H         5.2484648295        5.4801590433       10.9997856233
  H         7.7189618860       13.0979948464       11.3236841425
  H         8.3773854008       11.9957334386       12.5337979007
  H         9.9615474480       13.5930676529       10.4497017174
  H        10.2878490505       13.5124220231       12.2048739797
  H        11.7579617149       11.8581385715       10.6997837188
  H        10.8437552425       11.1042716629       12.0228384533
  H        10.0615128364       11.2216475376        9.0600829169
  H         7.9450541560       11.5828267182        9.6944966674
  H         6.5197211354        7.6611937854       10.1059363644
  H         7.9597946039        9.1863575428       14.0459293966
  H         9.3109990917        8.5759371107       13.3050955880
  H         6.8548239238        8.0868259538       15.9894288940
  H         7.0670713168        9.6923737523       16.1892968489
  H         7.5382795700        6.2399619417       16.7268050414
  H         6.1655167638        5.8488001823       16.0984009758
  H        13.5072550226        7.6498440335       11.5670741768
  H        12.1609308619        7.9872814818       10.9867775433
  H         2.4549874375       10.5922621446       10.1298399081
  H         2.1248813660       11.8797778669        9.3532171826
  H        11.1733606378        7.3054061274       12.9785030302
  H         5.5107514502       11.0168457593       16.8137928872
  H         6.2970591153       12.3769005854       16.8923748430
  H         2.2725730531       11.3378657163       12.5863379441
  H         1.5878042010       12.7329354012       13.0073192865
  H        12.9935379392        9.8524688103        9.3923061149
  H        14.2308765315       10.3747688874        8.6267999344
  H         3.4278567325       10.7526942886       16.9230903252
  H         3.9714652334        9.2141022361       16.7583221125
  H         9.2074377560       11.1628174009       14.1903790945
  H         8.3015103618       11.7759723082       15.2624081788
  H         5.9617260077        3.1266300955       14.6947496522
  H         7.1915020999        4.1991118138       14.3805387185
  H         2.6791071327        7.2951364079       15.7193233213
  H         3.7854285958        7.7730732107       14.7739532492
  H         0.3313469484        8.7001090757       14.5782856782
  H         5.1994293979       12.2927810134       11.5207395832
  H         4.2176541354       12.7455449508       10.4437417300
  H         7.2963175265       15.1916341677       10.0354422523
  H         5.9852690615       14.3416541105       10.1712322274
  H         6.7786461265       13.6248006980        8.2877768825
  H         6.5091540361       13.0086814309        6.8798479148
  H         3.4606924874       16.0073196424       11.7638413991
  H         3.7810491248       14.4842539754       11.8561392825
  H         9.9425703537       11.4935520620        6.7472143634
  H         8.8708452113       12.5054382430        7.2976300725
  H        10.9494521857        9.1504359234        6.6246363594
  H        10.3876570607        9.7193935420        5.2390434229
  H        12.9638510038        8.0663276629        7.2366245784
  H        11.9349204305        7.9251588554        8.3117174277
  H         0.7682980335       13.6599475298       10.1549848808
  H         2.1061032375       14.3425139526       10.5380807733
  H        -0.1000744495       12.0539322625       11.4929825507
  H        -1.5434900931       12.6421908861       11.2509454204
  H         9.5918781462        6.9283102808       10.6594334015
  H        10.7715663578        5.9917283038       10.9799171420
  H         8.3251090986        5.9009047493        7.7227416132
  H         8.8063502886        5.7251635714        9.1746091237
  H         1.3898146687        7.5624483186        8.8107883627
  H         2.0937310155        8.7878590248        8.2608147482
  H         1.0830997962        5.5814888145       11.6056898211
  H         4.2019147236       10.8837624785        8.6597423192
  H         5.6180553436       11.3028326214        8.1542399102
  H         8.8404919667        4.4794742011       12.2658847100
  H         9.2846431564        3.4353829051       13.3223263724
  H         9.9527150931        6.3523714945       13.1214842936
  H        -0.7967260250        7.8436088688       13.1856474169
  H         1.5633673243        8.6773341184       12.9837181902
     120
 i =       49, time =       98.000, E =      -697.9418044580
  C         4.8990424632        8.2291711046       11.3078519975
  N         6.3265801606        7.9717963944       11.0684773051
  C         6.6684256765        6.8144657178       11.9387244666
  C         5.3732951784        5.9990553073       11.9625154558
  C         4.3014406501        7.0958290277       12.1223330770
 Cu         7.5132974671        9.5692580611       11.1975998059
  O         8.5077941612        9.2081030673       13.2177004324
  C         4.7546253360        9.5965542230       11.8845572134
  O         5.7549949762       10.3890257838       11.9298588199
  N         8.4685966937       11.2533808626       10.5212358145
  C         8.5255557699       12.3850267244       11.5159483420
  C         9.9338870052       12.9427728883       11.3378641902
  C        10.7491573766       11.6744385130       11.0815575383
  C         9.8790507934       10.8818122917       10.0958389695
  C        10.1378485694        9.3851964731       10.1433052137
  O        11.2829269324        8.9658695106        9.8418320279
  O         9.1494256808        8.6171037255       10.4266566108
  O         3.6006580566        9.9615609138       12.3107243028
  O         7.1413121284        8.9528618174       15.5663609779
  O         6.5497151250        6.4806462091       16.7544947138
  O        13.9741792320        9.7520915799        9.3093430491
  O         2.4966641689       10.9592968149        9.2095506976
  O        10.3733991866        7.1232913709       13.5382388202
  O         1.3801805012       11.7615504038       12.8575275608
  O         6.0584411957       11.6668133486       16.2789129153
  O        12.5661152384        7.3937499529       11.6450283461
  O         6.4158951591        4.0016596205       14.8874825048
  O         9.1122690798       11.9783681242       14.7373983753
  O         4.0949631340       10.0074256936       17.3707730310
  O         3.6025974487        7.6211262382       15.7180406398
  O         0.9524097079        8.0753949164       13.5420849536
  O         5.1032723945       10.5489585395        8.4515772393
  O         4.8709880845       13.0975791101       11.0727805715
  O         6.5249253769       14.8589556233        9.5308552592
  O         6.9088417746       12.8079110620        7.7411756289
  O         3.0550227296       15.1279046662       11.9469259027
  O         9.8329602826       12.3710340766        7.2299999362
  O        10.2095822988        9.7045218183        6.2377256890
  O        12.0270104427        8.0303937997        7.3841213766
  O         1.7286220422       13.6350418239        9.9565938895
  O        -0.6379847984       12.6098287362       10.8994927803
  O         0.4095436159        6.4756724898       10.7377026999
  O         1.9958034764        7.8404871631        8.0890682403
  O         9.7866779501        5.9825608008       10.8547144796
  O         8.0105269160        5.8884939472        8.6521575049
  O         8.6957674537        4.2010106782       13.1978207014
  H         7.5234625814        6.3139003149       11.4878713522
  H         6.9393601919        7.1581622836       12.9365164065
  H         4.3643487614        8.2614750591       10.3497890222
  H         4.2167052900        7.3594333141       13.1807054372
  H         3.3506091060        6.7784169509       11.6789381599
  H         5.3142375986        5.2645214041       12.7811577786
  H         5.2342540807        5.4808368571       11.0032780935
  H         7.7259621857       13.1067454745       11.3207307279
  H         8.3681656197       12.0077338844       12.5328773272
  H         9.9626325752       13.5957372780       10.4516079458
  H        10.2864320844       13.5128041083       12.2078233095
  H        11.7639973004       11.8594106068       10.7102070095
  H        10.8372360246       11.1016004452       12.0195432492
  H        10.0625939557       11.2285565445        9.0575925961
  H         7.9411722575       11.5739227292        9.7011755353
  H         6.5058642694        7.6779617075       10.0981822847
  H         7.9629230209        9.1664897599       14.0451595290
  H         9.3457693498        8.6073683968       13.3425375246
  H         6.8848804426        8.1222587914       16.0157336687
  H         7.0740405412        9.6960976701       16.1919701245
  H         7.4922562718        6.2537849622       16.8046599554
  H         6.1214805353        5.8410187589       16.1264344502
  H        13.5103600622        7.6147955139       11.5442530716
  H        12.1716883878        7.9707210609       10.9756383605
  H         2.4774362771       10.5584349589       10.1032719657
  H         2.1583969075       11.8721587612        9.3513253938
  H        11.1760153800        7.3114073415       12.9458873114
  H         5.5331856945       10.9972732255       16.8033947577
  H         6.2988971346       12.3649347091       16.9068237551
  H         2.2880955776       11.3469511892       12.5875664478
  H         1.5817911562       12.6965173828       13.0116007426
  H        13.0054448553        9.8624962220        9.3735081207
  H        14.2878112006       10.3864238010        8.6117315204
  H         3.5062945806       10.6700971428       16.9413020137
  H         3.9120500353        9.2418204125       16.7537777359
  H         9.1794849563       11.1949075693       14.1711340427
  H         8.3233541168       11.7831188544       15.2744981923
  H         6.0825837564        3.1494781245       14.6618308173
  H         7.2419625519        4.1664778654       14.3571895670
  H         2.6844643134        7.2851442755       15.7684705515
  H         3.8101711841        7.6761475706       14.7775256483
  H         0.5987496344        8.7973116788       14.6585718016
  H         5.1951809240       12.2751713094       11.5183210357
  H         4.2197181611       12.7427992958       10.4277458844
  H         7.2851478931       15.1784729851       10.0165891638
  H         5.9833020219       14.3370148956       10.1725320797
  H         6.7750943647       13.6397374258        8.3058894652
  H         6.4774549910       12.9997046801        6.8898153658
  H         3.4514305714       15.9807240368       11.7609696968
  H         3.7990930990       14.4775914379       11.8836902004
  H         9.9145442168       11.5151751344        6.7740474915
  H         8.8623956679       12.4972757414        7.3234219567
  H        10.9467421548        9.1452563470        6.6341959199
  H        10.4176311254        9.7480937993        5.3106856267
  H        13.0095344725        8.1081985600        7.2745014951
  H        11.9034622062        7.9240644145        8.3513332023
  H         0.7562830740       13.6749100931       10.1278572959
  H         2.1138400061       14.3164947103       10.5523208228
  H        -0.0783843243       12.0168398571       11.5010320578
  H        -1.5584979135       12.6266494711       11.2045071622
  H         9.5668673032        6.9393134714       10.6859649821
  H        10.7550022866        6.0090724863       10.9993312921
  H         8.3273633379        5.9142151581        7.7269128939
  H         8.8105983204        5.7111582213        9.1885494455
  H         1.4122282233        7.5453242355        8.8308793342
  H         2.0674816998        8.8045149557        8.2485573835
  H         0.9939417738        5.7732005527       11.5048373983
  H         4.1866306587       10.8756286443        8.6503964560
  H         5.6291053611       11.3060745085        8.1671547991
  H         8.8214344779        4.4996403223       12.2711147787
  H         9.2803420577        3.4419263535       13.3080368128
  H        10.0631119993        6.2885156527       13.1537783405
  H        -1.1673565917        7.8345169068       13.0960471236
  H         1.4443502185        8.7154936686       12.9094295642
     120
 i =       50, time =      100.000, E =      -697.9094316928
  C         4.8940532730        8.2313814358       11.3086162733
  N         6.3237854930        7.9744528204       11.0633056008
  C         6.6695247338        6.8081185551       11.9281023024
  C         5.3720626064        5.9993365333       11.9637249939
  C         4.2978133290        7.0896125473       12.1136049149
 Cu         7.5165226417        9.5678875334       11.2005028131
  O         8.5190732209        9.2054443774       13.2198770317
  C         4.7400354262        9.6019034485       11.8795961988
  O         5.7648100826       10.3898292913       11.9303022953
  N         8.4703106025       11.2507614729       10.5241018365
  C         8.5281548711       12.3874897227       11.5135564734
  C         9.9374394915       12.9446795830       11.3392020540
  C        10.7516264573       11.6789656413       11.0826007637
  C         9.8807979994       10.8885730954       10.0935334938
  C        10.1410995630        9.3997798956       10.1481562950
  O        11.2828248133        8.9733820045        9.8413371110
  O         9.1570533995        8.6152107653       10.4290881384
  O         3.6007685105        9.9454506095       12.3237247860
  O         7.1403802419        8.9568446597       15.5653459108
  O         6.5600946622        6.4814494594       16.7564813643
  O        13.9790744825        9.7525920879        9.3098786597
  O         2.5201744359       10.9638725050        9.1916078527
  O        10.3683078067        7.1225808889       13.5417508369
  O         1.3844419054       11.7650726008       12.8486694130
  O         6.0557965960       11.6700356658       16.2899512658
  O        12.5694748541        7.3944428795       11.6496932448
  O         6.4198635401        4.0071988202       14.8789317714
  O         9.1140047183       11.9890463872       14.7408257248
  O         4.0937328170       10.0217901164       17.3814598639
  O         3.5944375138        7.6231732240       15.7327445963
  O         0.9575337340        8.1037543675       13.5741334510
  O         5.1057421380       10.5475600400        8.4445074827
  O         4.8698483988       13.0918937444       11.0676719343
  O         6.5233822978       14.8596623858        9.5292756791
  O         6.9115813927       12.8068117094        7.7360553563
  O         3.0570750962       15.1157854804       11.9433132671
  O         9.8299655592       12.3645075220        7.2263985497
  O        10.2119547045        9.7066036254        6.2337797444
  O        12.0299570447        8.0373675235        7.3796783256
  O         1.7305386078       13.6251640353        9.9612414745
  O        -0.6355561271       12.6054199271       10.9045510393
  O         0.4081540798        6.4357426222       10.7218702620
  O         1.9684910026        7.8440483007        8.0634996649
  O         9.7724678278        5.9889900771       10.8632550069
  O         8.0039347832        5.8913464571        8.6633888381
  O         8.6965491251        4.1978398501       13.2019276790
  H         7.5352901976        6.3157586690       11.4804134828
  H         6.9342884919        7.1615402269       12.9269273618
  H         4.3676632758        8.2664157161       10.3473949974
  H         4.2043741343        7.3613411810       13.1645393459
  H         3.3558071791        6.7795715849       11.6567408827
  H         5.2933412996        5.2687407227       12.7769574304
  H         5.2215784045        5.4789230269       11.0061753150
  H         7.7310489056       13.1135528984       11.3115570870
  H         8.3611288894       12.0183094315       12.5301963474
  H         9.9675389662       13.5991120782       10.4529184085
  H        10.2827929482       13.5111158806       12.2121443576
  H        11.7684152085       11.8607428468       10.7167214822
  H        10.8341021335       11.1013171383       12.0171954346
  H        10.0575471246       11.2376633582        9.0598503088
  H         7.9355160695       11.5585864982        9.7022970826
  H         6.4855922961        7.6946313938       10.0859183425
  H         7.9712189283        9.1350679546       14.0567848796
  H         9.3165991591        8.6558292771       13.3792886795
  H         6.9059226034        8.1441739942       16.0568426691
  H         7.0750896787        9.6986894207       16.1936926647
  H         7.4457449755        6.2517696449       16.8789125133
  H         6.1006472165        5.8402375800       16.1733503699
  H        13.5203580677        7.5696008769       11.5325702782
  H        12.1582723050        7.9762318365       10.9379982353
  H         2.4988098776       10.5281543384       10.0712459809
  H         2.1840220602       11.8761377532        9.3540229237
  H        11.1560798058        7.3121013817       12.9477671249
  H         5.5523036139       10.9904166381       16.7862279871
  H         6.2988098863       12.3550417925       16.9286820469
  H         2.2435927911       11.3811373820       12.6129573201
  H         1.5793797264       12.6702124039       13.0155521417
  H        13.0135570329        9.8739755702        9.3496557797
  H        14.3290530485       10.3750508681        8.6266581852
  H         3.5939402435       10.5872043020       16.9777404897
  H         3.8691260906        9.2666920277       16.7684394580
  H         9.1532464383       11.2079732068       14.1477147876
  H         8.3394336018       11.7923977719       15.2881389235
  H         6.1895672649        3.1205251859       14.6113923954
  H         7.2707028332        4.1165968337       14.3362422019
  H         2.7011677501        7.2779296264       15.8092357701
  H         3.8298661243        7.5826697195       14.7664263131
  H         0.9289754450        8.8001958187       14.5568079462
  H         5.1928534812       12.2567570697       11.5178827643
  H         4.2257805475       12.7447420456       10.4148649919
  H         7.2976264854       15.1759962789       10.0120991564
  H         5.9811748697       14.3294679046       10.1749135127
  H         6.7755956122       13.6354691515        8.3086970586
  H         6.4479162299       12.9924549654        6.8995476405
  H         3.4523659126       15.9786679332       11.7532200583
  H         3.8120365650       14.4754413261       11.9101807753
  H         9.8934705600       11.5117304488        6.7924082679
  H         8.8579165384       12.4921016843        7.3465519465
  H        10.9280665054        9.1488045528        6.6393207531
  H        10.4547750620        9.7767601719        5.3401788767
  H        13.0238240229        8.1492009631        7.3191913961
  H        11.8677755969        7.9335142250        8.3869767509
  H         0.7536782507       13.6774976736       10.1026781912
  H         2.1230223223       14.2898297268       10.5698977910
  H        -0.0899189108       12.0110260538       11.4924822517
  H        -1.5681845265       12.6006101191       11.1664666876
  H         9.5395874908        6.9545405296       10.7144549655
  H        10.7382785048        6.0223236886       11.0118422380
  H         8.3246245715        5.9295258589        7.7435708788
  H         8.8173187586        5.6970669813        9.2023135924
  H         1.4433189724        7.5262333651        8.8391369762
  H         2.0414457037        8.8160291272        8.2300545148
  H         0.8072693824        6.0794236421       11.2804263131
  H         4.1827094285       10.8603896386        8.6338984870
  H         5.6508687240       11.3295923810        8.1748285285
  H         8.8041374363        4.5211995570       12.2798726461
  H         9.2870800683        3.4371060610       13.2938864201
  H        10.1561800121        6.2166446799       13.1873354899
  H        -1.5052845505        7.8214691580       12.9938586494
  H         1.2901830845        8.7355439712       12.8824948778
     120
 i =       51, time =      102.000, E =      -697.9620017965
  C         4.8880689827        8.2362134619       11.3066250003
  N         6.3225716574        7.9749040911       11.0581529883
  C         6.6705787237        6.8005263522       11.9170822498
  C         5.3702104692        5.9992174019       11.9646821172
  C         4.2961075077        7.0816234569       12.1036985015
 Cu         7.5196089875        9.5666134916       11.2034253843
  O         8.5290444939        9.2048161855       13.2227981033
  C         4.7202554124        9.6096977761       11.8783487978
  O         5.7758282539       10.3911211494       11.9300057760
  N         8.4712488628       11.2473007799       10.5272594923
  C         8.5311201874       12.3901343125       11.5107016191
  C         9.9409727131       12.9469835558       11.3403802739
  C        10.7548589196       11.6833567738       11.0842473041
  C         9.8822546081       10.8961846044       10.0928240992
  C        10.1436106773        9.4146846801       10.1510531133
  O        11.2825933524        8.9811062570        9.8415006114
  O         9.1635976070        8.6135196139       10.4322624815
  O         3.6032120235        9.9289400590       12.3353405021
  O         7.1403468944        8.9619432774       15.5639672660
  O         6.5630245019        6.4851509055       16.7577951375
  O        13.9856320670        9.7540585218        9.3090122163
  O         2.5437442092       10.9675746983        9.1747133523
  O        10.3657368835        7.1203028103       13.5427125678
  O         1.3870376831       11.7649159003       12.8388495159
  O         6.0548286179       11.6730616400       16.3000193657
  O        12.5718028711        7.3961998570       11.6527147619
  O         6.4275142164        4.0149664161       14.8687984203
  O         9.1166059305       11.9990995016       14.7431348649
  O         4.1032319300       10.0205206030       17.3992785413
  O         3.5888278080        7.6265318514       15.7461994774
  O         0.9618104443        8.1395778046       13.6158403722
  O         5.1093881906       10.5469234153        8.4370424300
  O         4.8692008572       13.0848009202       11.0633494350
  O         6.5207930296       14.8599632617        9.5274335083
  O         6.9144165542       12.8073684497        7.7317425421
  O         3.0597400460       15.1026399087       11.9404308935
  O         9.8256902405       12.3604982423        7.2250442825
  O        10.2132575261        9.7082663160        6.2350869605
  O        12.0356705478        8.0430495610        7.3789790801
  O         1.7320443944       13.6151091264        9.9652065650
  O        -0.6317717338       12.6004892829       10.9095947252
  O         0.3799600280        6.4205270873       10.6685995522
  O         1.9407521101        7.8490976930        8.0396259215
  O         9.7580716977        5.9951738060       10.8715609952
  O         7.9987417547        5.8941518573        8.6750881178
  O         8.6971537225        4.1950660504       13.2059466840
  H         7.5452985802        6.3111802673       11.4780467647
  H         6.9333102774        7.1699025866       12.9224102797
  H         4.3738614125        8.2743255254       10.3331526122
  H         4.1802143315        7.3664364305       13.1516570694
  H         3.3492608154        6.7822680206       11.6505732729
  H         5.2839065239        5.2703192983       12.7744105891
  H         5.2123477767        5.4741628995       11.0090057943
  H         7.7358586272       13.1161905726       11.2965034027
  H         8.3564934302       12.0264553384       12.5274633168
  H         9.9762868257       13.6029264040       10.4549708718
  H        10.2782041878       13.5086696898       12.2189762052
  H        11.7715073019       11.8622318526       10.7186309454
  H        10.8348367436       11.1032799355       12.0167718861
  H        10.0483323415       11.2499612355        9.0613463324
  H         7.9285405543       11.5374750013        9.7001507347
  H         6.4627012308        7.7095265868       10.0697884203
  H         7.9869877382        9.1002860217       14.0658403123
  H         9.2878649545        8.6795237458       13.4143406259
  H         6.9184466552        8.1463606743       16.1056187344
  H         7.0730738013        9.7047946179       16.1899895215
  H         7.4977646078        6.2010667357       16.9590040906
  H         6.1031737887        5.8342653321       16.2279512409
  H        13.5387214748        7.5181315206       11.5291277724
  H        12.1528020775        7.9681354455       10.9204516875
  H         2.5178631879       10.5064469187       10.0305112614
  H         2.2015231956       11.8891902355        9.3631609552
  H        11.1276129931        7.3182315958       12.9783849267
  H         5.5541786073       10.9795466002       16.7792802524
  H         6.2963971281       12.3479494590       16.9603576069
  H         2.2183090543       11.3986634092       12.6367565757
  H         1.5869386967       12.7122567222       13.0311232670
  H        13.0144955007        9.8889449834        9.3202621780
  H        14.3545314074       10.3467664488        8.6646534518
  H         3.4821882731       10.7637723802       16.8767356354
  H         3.8558799530        9.2716609589       16.8085387226
  H         9.1280531374       11.2201867998       14.1345665956
  H         8.3411279710       11.8019080509       15.3096912167
  H         6.2728411240        3.0561723858       14.5611301794
  H         7.2636480141        4.0751219799       14.3381611000
  H         2.6962883217        7.2584210732       15.8419429585
  H         3.8294592380        7.4926528496       14.7949038592
  H         1.2652210774        8.6947560752       14.2822205249
  H         5.1866768048       12.2524243103       11.5099676124
  H         4.2331227149       12.7491974852       10.4029682443
  H         7.3190491873       15.1777748977       10.0140707299
  H         5.9855610484       14.3252242481       10.1725049387
  H         6.7802889625       13.6111578574        8.2950141404
  H         6.4218740903       12.9866284840        6.9093180677
  H         3.4554919695       15.9845693771       11.7440323153
  H         3.8185174810       14.4781286206       11.9337826766
  H         9.8825935488       11.4588946493        6.7888141356
  H         8.8645513670       12.4905719982        7.3643648744
  H        10.9074562864        9.1511224983        6.6478938788
  H        10.5132996268        9.8116040733        5.2761120536
  H        12.9921868984        8.1866153462        7.3705479058
  H        11.8394680828        7.9598264218        8.3530132918
  H         0.7634513904       13.6686686696       10.0818869995
  H         2.1316576958       14.2647178708       10.5919894245
  H        -0.1260950450       12.0246261453       11.4789342592
  H        -1.5733947742       12.5621856661       11.1384707800
  H         9.5153918791        6.9611747238       10.7461383302
  H        10.7249160999        6.0324146040       11.0179660196
  H         8.3184323767        5.9468876657        7.7654717853
  H         8.8057173626        5.6888747365        9.2039330999
  H         1.4788238524        7.5071329419        8.8345119477
  H         2.0131376482        8.8058451152        8.2035348516
  H         1.0366400856        6.0094481975       11.6489611031
  H         4.1899123814       10.8423452615        8.6104855677
  H         5.6556375005       11.3376814438        8.1903234475
  H         8.7899888064        4.5423085614       12.2935038758
  H         9.3018323716        3.4260866531       13.2766053175
  H        10.2350474428        6.1758224004       13.2437875141
  H        -1.8236324359        7.8040328003       12.8822129704
  H         1.1273968174        8.7468025247       12.8754849956
     120
 i =       52, time =      104.000, E =      -697.8932985276
  C         4.8813133776        8.2433182901       11.3012443714
  N         6.3225348937        7.9732292715       11.0526416694
  C         6.6717963212        6.7926392048       11.9067486273
  C         5.3676638718        5.9983725803       11.9645969802
  C         4.2958943703        7.0730615360       12.0931403093
 Cu         7.5225029918        9.5654009164       11.2063432949
  O         8.5339102133        9.2083063444       13.2266067383
  C         4.7001495131        9.6186965651       11.8802232598
  O         5.7866571285       10.3923392542       11.9289229205
  N         8.4714136450       11.2432049893       10.5305142408
  C         8.5340836810       12.3931152969       11.5071111489
  C         9.9443773822       12.9497042680       11.3413907513
  C        10.7587381416       11.6875254989       11.0864042636
  C         9.8831659611       10.9046033456       10.0940661496
  C        10.1452959371        9.4282082472       10.1518848996
  O        11.2821998683        8.9890690088        9.8422830507
  O         9.1692537268        8.6129169594       10.4362365337
  O         3.6063985002        9.9131591033       12.3464295667
  O         7.1405805391        8.9657978931       15.5639414644
  O         6.5693011405        6.4915291145       16.7617979780
  O        13.9912413842        9.7536798797        9.3098089680
  O         2.5665234682       10.9723207295        9.1579623884
  O        10.3630977734        7.1148702001       13.5432602040
  O         1.3844417578       11.7689430662       12.8305432824
  O         6.0558573292       11.6766515142       16.3093212044
  O        12.5731636765        7.3992465713       11.6533151614
  O         6.4362760173        4.0171102778       14.8560094505
  O         9.1189362350       12.0078950454       14.7446612673
  O         4.1062643837       10.0258811631       17.4113194590
  O         3.5842045087        7.6303912670       15.7584833357
  O         0.9636627769        8.1716800873       13.6522350657
  O         5.1155312784       10.5467705990        8.4288652843
  O         4.8692116608       13.0769087939       11.0597991809
  O         6.5193427781       14.8608030726        9.5264314254
  O         6.9174258775       12.8078303797        7.7268592735
  O         3.0631484481       15.0911496647       11.9379509077
  O         9.8215004399       12.3547759279        7.2238379866
  O        10.2147779205        9.7114004542        6.2315773819
  O        12.0407680506        8.0472352584        7.3801446472
  O         1.7345602173       13.6051540219        9.9685475944
  O        -0.6297053009       12.5979442446       10.9121587760
  O         0.3587081718        6.4016895413       10.6256662450
  O         1.9134086491        7.8541821703        8.0163034092
  O         9.7438546894        6.0008823863       10.8792893905
  O         7.9938921569        5.8968790304        8.6875897139
  O         8.6985177484        4.1912593260       13.2103898801
  H         7.5490834112        6.3012270763       11.4805153139
  H         6.9341727416        7.1771792913       12.9119414166
  H         4.3839530836        8.2840095588       10.3135269507
  H         4.1466317861        7.3735844590       13.1406136336
  H         3.3324530328        6.7840304102       11.6572025558
  H         5.2877298700        5.2671388188       12.7773050504
  H         5.2080091284        5.4667587404       11.0126599489
  H         7.7411424486       13.1141288225       11.2770762498
  H         8.3540673923       12.0323827391       12.5251966063
  H         9.9883807301       13.6073344620       10.4586179057
  H        10.2735529414       13.5061986701       12.2281429958
  H        11.7739374237       11.8641830012       10.7157470632
  H        10.8397151091       11.1070552917       12.0187110609
  H        10.0373306672       11.2659770103        9.0590260593
  H         7.9226519375       11.5117519577        9.7000662653
  H         6.4409463674        7.7219185808       10.0562745973
  H         8.0037046520        9.0720505875       14.0655306499
  H         9.3264217756        8.6396944026       13.4514457615
  H         6.9319389733        8.1568765794       16.1344112268
  H         7.0695096667        9.7200564073       16.1790960373
  H         7.4984289490        6.1421989178       17.0196871875
  H         6.1083400580        5.7899398233       16.2626224021
  H        13.5514637112        7.4625814979       11.5325280230
  H        12.1688553502        7.9398864001       10.9358622893
  H         2.5332363842       10.4872726104        9.9965891086
  H         2.2184664436       11.8898514933        9.3755860836
  H        11.1361186750        7.3453256181       13.0026131288
  H         5.5365303398       10.9633116553       16.7840291306
  H         6.2882118541       12.3338239286       16.9930298828
  H         2.2886669605       11.3669244550       12.6397155192
  H         1.5853855865       12.7308869735       13.0404460733
  H        13.0218729507        9.9047071896        9.2876180980
  H        14.3930161172       10.3484011956        8.6741636982
  H         3.4557000218       10.8502392203       16.8576559965
  H         3.8579003245        9.2542642537       16.8525322178
  H         9.1041312992       11.2400748306       14.1396411651
  H         8.3454667868       11.8157300500       15.3264590071
  H         6.3360879320        3.0516888676       14.5503800133
  H         7.2588903366        4.0690094713       14.3468180249
  H         2.6869872266        7.2326058350       15.8694828134
  H         3.8149021427        7.4091150104       14.8543700941
  H         1.6384265826        8.6560694335       14.1186344405
  H         5.1800504760       12.2543977017       11.4978137194
  H         4.2372385480       12.7528961102       10.3880458472
  H         7.3160160757       15.1701906897       10.0038153906
  H         5.9960863273       14.3236647139       10.1682342999
  H         6.7846819155       13.5961554438        8.2853002217
  H         6.4013155712       12.9808087973        6.9201003944
  H         3.4472098997       15.9677628664       11.7398338973
  H         3.8284750470       14.4773554820       11.9527457359
  H         9.8761668910       11.4235196329        6.7966259318
  H         8.8686415546       12.4931118719        7.3760552581
  H        10.9044882660        9.1400001282        6.6640886240
  H        10.5527291516        9.8368169129        5.2730152316
  H        12.9755595499        8.2279971586        7.4206441522
  H        11.8102024568        7.9956529158        8.2890289188
  H         0.7684720399       13.6513099372       10.0699058410
  H         2.1348767828       14.2377017158       10.6143657468
  H        -0.1425748989       12.0102972879       11.5039316835
  H        -1.5723099443       12.5134608962       11.1171533771
  H         9.4969947498        6.9582600666       10.7796282165
  H        10.7130572925        6.0403348049       11.0184659501
  H         8.3132004623        5.9672402290        7.7751087764
  H         8.7865684830        5.6850826201        9.2033514524
  H         1.5111442825        7.4861382694        8.8269105662
  H         1.9837254608        8.7996311405        8.1747896610
  H         1.1543316866        6.0090558849       11.8578917303
  H         4.1907453225       10.8292796189        8.5844887216
  H         5.6412295771       11.3272182047        8.2132244690
  H         8.7816398653        4.5636049425       12.3072384535
  H         9.3093509595        3.4293518203       13.2520542481
  H        10.2951422582        6.1725283380       13.3252275367
  H        -2.1318924569        7.7826262183       12.7616318067
  H         0.9571184000        8.7471765656       12.8426397446
     120
 i =       53, time =      106.000, E =      -697.8754220815
  C         4.8741060952        8.2520131694       11.2921711537
  N         6.3232194382        7.9697388669       11.0465362408
  C         6.6728417960        6.7853528514       11.8977903023
  C         5.3646122521        5.9961580577       11.9634646794
  C         4.2958279660        7.0652612207       12.0827792856
 Cu         7.5251778680        9.5642022150       11.2092477761
  O         8.5396725950        9.2117279356       13.2323924157
  C         4.6858954461        9.6272436732       11.8836140095
  O         5.7960576041       10.3930381260       11.9270686876
  N         8.4710763814       11.2385872187       10.5339854703
  C         8.5367823462       12.3962820286       11.5026660035
  C         9.9476754333       12.9528675961       11.3424750161
  C        10.7631662676       11.6914314864       11.0889748153
  C         9.8833422775       10.9137713784       10.0969422495
  C        10.1464095581        9.4390992402       10.1505986055
  O        11.2814510281        8.9973384757        9.8436162716
  O         9.1741090513        8.6141299413       10.4410605751
  O         3.6075436370        9.8999203013       12.3581793269
  O         7.1408954644        8.9678553249       15.5660726132
  O         6.5802402921        6.4974922148       16.7677313623
  O        13.9961867376        9.7521855036        9.3113127623
  O         2.5888327857       10.9786413344        9.1409367475
  O        10.3611177166        7.1095282720       13.5443560984
  O         1.3849839036       11.7749347158       12.8224358999
  O         6.0577568180       11.6794970274       16.3189302895
  O        12.5746805555        7.4013978022       11.6538541687
  O         6.4445014298        4.0131265971       14.8420041790
  O         9.1203170611       12.0164341852       14.7465830858
  O         4.1020896567       10.0402385078       17.4170181463
  O         3.5772686680        7.6341979688       15.7726383051
  O         0.9641837633        8.2047856468       13.6852793652
  O         5.1226019602       10.5447723963        8.4207758207
  O         4.8693682928       13.0694614374       11.0561680894
  O         6.5187197784       14.8622072263        9.5254960485
  O         6.9208120648       12.8070153339        7.7207749353
  O         3.0667697495       15.0805865608       11.9360771978
  O         9.8182441193       12.3457503949        7.2220667235
  O        10.2178072867        9.7155733664        6.2228975138
  O        12.0450983864        8.0501372676        7.3765987991
  O         1.7387049343       13.5954793955        9.9712222838
  O        -0.6286787844       12.5966779537       10.9134638552
  O         0.3440337918        6.3797934711       10.5928010798
  O         1.8858801049        7.8578998894        7.9931964719
  O         9.7304419107        6.0052356599       10.8865069151
  O         7.9878618366        5.8998588190        8.6993938632
  O         8.7005193263        4.1866375219       13.2151840980
  H         7.5468601787        6.2854240365       11.4843686647
  H         6.9355851616        7.1797336116       12.8914946270
  H         4.3977406059        8.2946473681       10.2954694751
  H         4.1107646329        7.3798274394       13.1254256395
  H         3.3129232988        6.7832525689       11.6721605095
  H         5.3044665973        5.2626155590       12.7831125081
  H         5.2087774357        5.4563715813       11.0169188953
  H         7.7454422396       13.1095452668       11.2552129341
  H         8.3534977305       12.0374961116       12.5220449742
  H        10.0029276283       13.6131970188       10.4636733200
  H        10.2688985208       13.5033389847       12.2375919452
  H        11.7757182733       11.8668815011       10.7086189174
  H        10.8486332937       11.1124106040       12.0223899094
  H        10.0261815377       11.2839911349        9.0566904570
  H         7.9175680141       11.4845120567        9.7032861419
  H         6.4245492320        7.7302509095       10.0487636097
  H         8.0111690593        9.0554426352       14.0622018530
  H         9.3480866141        8.5963231696       13.4635099964
  H         6.9492840247        8.1838044313       16.1332934394
  H         7.0650552528        9.7433311873       16.1580563745
  H         7.4159258368        6.0978104538       17.0524139260
  H         6.1282070753        5.7366260908       16.2967519389
  H        13.5556058547        7.4058079190       11.5422813408
  H        12.1912456715        7.9218767489       10.9478965358
  H         2.5443337409       10.4673413504        9.9738047079
  H         2.2361662242       11.8749910302        9.3887437883
  H        11.1744963495        7.3868819153       13.0213393218
  H         5.5155337545       10.9632112935       16.7844493675
  H         6.2745853728       12.3118982293       17.0241749076
  H         2.3225103364       11.3487903309       12.6532847880
  H         1.5737670972       12.6990221296       13.0361887894
  H        13.0369481460        9.9211767811        9.2540485656
  H        14.4384366836       10.3686045056        8.6677569661
  H         3.5346935818       10.8011066619       16.9335490250
  H         3.8672116376        9.2256389683       16.8928200829
  H         9.0830997244       11.2519774538       14.1504744774
  H         8.3611017203       11.8369940544       15.3324142594
  H         6.3663738110        3.1001865906       14.5817236491
  H         7.2948779778        4.1126230014       14.3415954567
  H         2.6999411172        7.2148513545       15.8966106362
  H         3.8100827000        7.3227491605       14.8881948891
  H         2.0449641708        8.6341183713       13.9944375067
  H         5.1806684800       12.2435631158       11.4909372828
  H         4.2398809220       12.7562154197       10.3727589850
  H         7.3006411957       15.1587850935        9.9882724332
  H         6.0061343601       14.3195235719       10.1685669246
  H         6.7858331447       13.6102387865        8.2935391703
  H         6.3850042778       12.9745267460        6.9282787747
  H         3.4334415733       15.9428959865       11.7372557920
  H         3.8425652772       14.4713645690       11.9663265060
  H         9.8710611319       11.4325674162        6.8267629571
  H         8.8609408477       12.4991382300        7.3809514431
  H        10.9063189990        9.1283093045        6.6756301682
  H        10.5658423822        9.8482264807        5.3481753571
  H        13.0038808174        8.2796968364        7.4666610117
  H        11.7509817539        8.0300322542        8.3048173868
  H         0.7617667481       13.6270472844       10.0694486360
  H         2.1297936515       14.2081368755       10.6352782428
  H        -0.1437383441       11.9826292280       11.5518243846
  H        -1.5715580746       12.4583895769       11.0993352528
  H         9.4822974086        6.9583100363       10.8117115888
  H        10.6989075891        6.0458789459       11.0142542871
  H         8.3060116889        5.9900279650        7.7797340866
  H         8.7850408709        5.6798753656        9.2177092322
  H         1.5367243308        7.4640053631        8.8218227042
  H         1.9536954263        8.8189153744        8.1501321449
  H         1.1656025043        6.0632706138       11.9089048960
  H         4.1821532119       10.8214071329        8.5578212362
  H         5.6348932421       11.3346170048        8.2309707717
  H         8.7798736739        4.5861773810       12.3203548867
  H         9.3128713745        3.4419606068       13.2213377025
  H        10.3326956880        6.1603889806       13.4144748855
  H        -2.4327550663        7.7588495195       12.6333606024
  H         0.7695428738        8.7171132119       12.8225589298
     120
 i =       54, time =      108.000, E =      -697.8342860107
  C         4.8671672834        8.2613007721       11.2798427066
  N         6.3241807264        7.9649107794       11.0400281999
  C         6.6729261543        6.7791094446       11.8898698504
  C         5.3615150097        5.9920369817       11.9617504867
  C         4.2944263278        7.0593038700       12.0729403755
 Cu         7.5276133534        9.5629720226       11.2121289306
  O         8.5492760743        9.2129381412       13.2402362384
  C         4.6821249241        9.6338578414       11.8869245834
  O         5.8030589743       10.3930609233       11.9245354146
  N         8.4707137827       11.2335204204       10.5380405948
  C         8.5390156319       12.3993974199       11.4972712186
  C         9.9509329349       12.9564633538       11.3438991172
  C        10.7680738391       11.6951024593       11.0918460127
  C         9.8826895069       10.9234270441       10.1008136954
  C        10.1465911311        9.4466731050       10.1474517651
  O        11.2806026516        9.0059084439        9.8453276942
  O         9.1783605258        8.6177004093       10.4467202007
  O         3.6044587368        9.8905275270       12.3714066356
  O         7.1417498087        8.9701224325       15.5691477360
  O         6.5899620232        6.5015819226       16.7724021207
  O        14.0029022688        9.7520803035        9.3107505303
  O         2.6107920176       10.9851172257        9.1245066518
  O        10.3623736507        7.1072704870       13.5446993594
  O         1.3903967170       11.7778262912       12.8134840076
  O         6.0597086397       11.6806153326       16.3291185639
  O        12.5762533244        7.4004279074       11.6568990316
  O         6.4549358043        4.0104349052       14.8275486738
  O         9.1215993251       12.0256842592       14.7487149804
  O         4.0934550414       10.0596140847       17.4180849093
  O         3.5685438271        7.6377602622       15.7873093883
  O         0.9747654168        8.2431786943       13.7184981141
  O         5.1290552736       10.5408604383        8.4133490785
  O         4.8696157224       13.0624923462       11.0521937550
  O         6.5167420136       14.8632249466        9.5232990381
  O         6.9243833868       12.8066377017        7.7151094140
  O         3.0701834451       15.0682915087       11.9353478761
  O         9.8149902477       12.3361244510        7.2210713583
  O        10.2209845186        9.7187517288        6.2173156269
  O        12.0513477068        8.0524475974        7.3726045214
  O         1.7431653387       13.5858904348        9.9730007663
  O        -0.6269158185       12.5935347745       10.9168070805
  O         0.3352625834        6.3558223172       10.5697475260
  O         1.8587206031        7.8616723608        7.9706341325
  O         9.7177045176        6.0077189934       10.8933023325
  O         7.9812767139        5.9029277817        8.7102542445
  O         8.7024577482        4.1825840430       13.2197759111
  H         7.5410851702        6.2632087487       11.4847930424
  H         6.9388444922        7.1787238620       12.8696991321
  H         4.4114870058        8.3061129029       10.2799604560
  H         4.0811548912        7.3834102178       13.1053452595
  H         3.2994063312        6.7788766035       11.6895003913
  H         5.3312632804        5.2617372677       12.7872464875
  H         5.2136741842        5.4423843782       11.0205784660
  H         7.7469008813       13.1055254570       11.2331956863
  H         8.3541005280       12.0436236533       12.5167357391
  H        10.0187823604       13.6213353353       10.4695760154
  H        10.2642232335       13.4998009795       12.2454568327
  H        11.7762270495       11.8705257501       10.6984580391
  H        10.8612129198       11.1191869135       12.0265732450
  H        10.0164225078       11.3011990978        9.0605763508
  H         7.9108078128       11.4598999006        9.7070729088
  H         6.4175172868        7.7316784025       10.0433470956
  H         8.0043618496        9.0516510307       14.0624419954
  H         9.3135419474        8.5799043173       13.4396230823
  H         6.9642178279        8.2018061815       16.1235639118
  H         7.0593370369        9.7692220672       16.1256020264
  H         7.3411390911        6.0502738731       17.0891526449
  H         6.1676594246        5.7154489494       16.3456973560
  H        13.5657031655        7.3490588029       11.5553492376
  H        12.2019123287        7.9463941172       10.9168597041
  H         2.5526824080       10.4531204558        9.9466654566
  H         2.2486954836       11.8624839688        9.4028804318
  H        11.1930159184        7.4130984966       13.0617168235
  H         5.5004752707       10.9852382381       16.7728756392
  H         6.2599371417       12.2907779923       17.0585084267
  H         2.2768390042       11.3633411572       12.6836333258
  H         1.5660884141       12.6798352945       13.0321207165
  H        13.0489197531        9.9406656196        9.2203135904
  H        14.4624303710       10.3662379067        8.6884435083
  H         3.6730705218       10.6587976319       17.0666594149
  H         3.8858339919        9.2119545291       16.9388769966
  H         9.0665954374       11.2447989989       14.1571217580
  H         8.3731613900       11.8638168199       15.3404883264
  H         6.3569637037        3.0968409413       14.6213102125
  H         7.3321745281        4.1940613274       14.3418645053
  H         2.7184918724        7.2032043971       15.9313842904
  H         3.8207961408        7.2362300501       14.9097798826
  H         2.2685477633        8.5513043875       13.8099280583
  H         5.1874348502       12.2213133399       11.4870315475
  H         4.2446445930       12.7598325573       10.3619066555
  H         7.3114696364       15.1592345692        9.9881728135
  H         6.0117771569       14.3110515824       10.1739338513
  H         6.7879960892       13.6266656417        8.3002711043
  H         6.3707106727       12.9685534710        6.9299610769
  H         3.4285322424       15.9445304564       11.7283008829
  H         3.8514089045       14.4664277437       11.9735016629
  H         9.8675979657       11.4503411238        6.8600598919
  H         8.8544759285       12.5053827370        7.3756656576
  H        10.8955104848        9.1305768865        6.6724276754
  H        10.5934215699        9.8639126112        5.3818101181
  H        13.0090655761        8.3273056592        7.5095534306
  H        11.6849432277        8.0671503842        8.3334857715
  H         0.7614821169       13.5955899311       10.0796932105
  H         2.1184218269       14.1811178306       10.6587240500
  H        -0.1565353583       11.9875140720       11.5750440594
  H        -1.5714866333       12.4017076671       11.0803758704
  H         9.4691006508        6.9693212574       10.8404264475
  H        10.6851308345        6.0483668072       11.0074349136
  H         8.2936183114        6.0132978774        7.7944511070
  H         8.7917108596        5.6769578538        9.2388322527
  H         1.5575948884        7.4482830504        8.8132860666
  H         1.9196881482        8.8331258741        8.1287323527
  H         1.0766334073        6.1600752285       11.8081381118
  H         4.1804623340       10.8132793937        8.5297099434
  H         5.6437546650       11.3674755093        8.2408422559
  H         8.7829799905        4.6110091341       12.3368985801
  H         9.3274000104        3.4424816793       13.1882167184
  H        10.3565758299        6.1210750197       13.5025179842
  H        -2.7220783081        7.7360166604       12.5011842970
  H         0.6018790376        8.6536395484       12.8632714337
     120
 i =       55, time =      110.000, E =      -697.9079120387
  C         4.8614696085        8.2700064675       11.2652528593
  N         6.3251173088        7.9591765703       11.0332725857
  C         6.6714370733        6.7738481833       11.8821215862
  C         5.3589610692        5.9860562326       11.9597220085
  C         4.2909632612        7.0558175628       12.0633335451
 Cu         7.5297725679        9.5616793867       11.2149724868
  O         8.5608433756        9.2130084805       13.2495906546
  C         4.6893021441        9.6379006806       11.8897928350
  O         5.8070242404       10.3925057391       11.9214510541
  N         8.4706437968       11.2282122520       10.5428000869
  C         8.5405199379       12.4024353141       11.4907142280
  C         9.9541713164       12.9604276432       11.3457019766
  C        10.7733435829       11.6986392021       11.0948580254
  C         9.8811637142       10.9329120587       10.1052929738
  C        10.1447105258        9.4508383365       10.1431320554
  O        11.2805802633        9.0146779721        9.8471314863
  O         9.1823834780        8.6239641380       10.4531109435
  O         3.5974230623        9.8850417566       12.3860346698
  O         7.1437214039        8.9744221847       15.5711640428
  O         6.5953903128        6.5057355100       16.7744818897
  O        14.0106903582        9.7530883728        9.3084815700
  O         2.6316331288       10.9912383393        9.1094005925
  O        10.3664567740        7.1052751884       13.5442881742
  O         1.3960239285       11.7770356882       12.8040158214
  O         6.0621895580       11.6809161966       16.3397953190
  O        12.5749663176        7.3980181140       11.6597591456
  O         6.4689283806        4.0122713278       14.8121280263
  O         9.1234220355       12.0347752294       14.7497080344
  O         4.1029226389       10.0523695449       17.4328510377
  O         3.5603849859        7.6402253299       15.7992952194
  O         0.9957030832        8.2848637965       13.7504100554
  O         5.1362464488       10.5379700773        8.4062246220
  O         4.8706676583       13.0551397373       11.0485382688
  O         6.5143457686       14.8638976641        9.5209411781
  O         6.9276377466       12.8081877291        7.7107981005
  O         3.0737496965       15.0553255902       11.9355556671
  O         9.8109439708       12.3300684358        7.2226152057
  O        10.2224894836        9.7206055412        6.2179298407
  O        12.0587354174        8.0547389948        7.3729647993
  O         1.7471597137       13.5761657877        9.9738544764
  O        -0.6253889316       12.5881151874       10.9228015131
  O         0.3328091243        6.3308746438       10.5572551808
  O         1.8321454380        7.8662658845        7.9485560935
  O         9.7049799637        6.0090061562       10.8997187588
  O         7.9751961315        5.9055536646        8.7217522052
  O         8.7050643122        4.1788692440       13.2237733059
  H         7.5317760619        6.2366564174       11.4789110450
  H         6.9458426337        7.1769332021       12.8586827126
  H         4.4196823641        8.3189023178       10.2629975532
  H         4.0642945287        7.3853615544       13.0874078786
  H         3.2952002560        6.7694690074       11.7012422100
  H         5.3629523000        5.2654945580       12.7891148451
  H         5.2211059516        5.4248732075       11.0230717241
  H         7.7458424723       13.1035414170       11.2136555577
  H         8.3547571644       12.0520187609       12.5101234098
  H        10.0346946895       13.6315855751       10.4763276881
  H        10.2600641138       13.4963861691       12.2520397553
  H        11.7751830902       11.8753607192       10.6866356722
  H        10.8768892421       11.1268839100       12.0303645747
  H        10.0100180797       11.3164849947        9.0721297626
  H         7.9021888278       11.4408693037        9.7108552022
  H         6.4218876685        7.7241358331       10.0357019052
  H         7.9877441777        9.0612647149       14.0637530041
  H         9.2521548409        8.5737298205       13.3914057927
  H         6.9701549305        8.1857692373       16.1314790136
  H         7.0506150840        9.7950864016       16.0874268605
  H         7.3541508977        5.9769033882       17.1697990960
  H         6.1961745906        5.7183049379       16.3874569350
  H        13.5920785008        7.2870882173       11.5595359482
  H        12.2240406509        7.9876154090       10.8838514811
  H         2.5603543552       10.4444022653        9.9104445930
  H         2.2535066165       11.8631524694        9.4164569381
  H        11.1847790508        7.4093399853       13.1226542699
  H         5.4837958027       11.0113740684       16.7558845048
  H         6.2471346198       12.2736326297       17.0938755896
  H         2.2176780905       11.3781772878       12.7177765074
  H         1.5697685692       12.7174377147       13.0398520499
  H        13.0594445783        9.9615426485        9.1889692927
  H        14.4728641900       10.3480197415        8.7275738078
  H         3.5124522411       10.9164828898       16.9618475424
  H         3.9133261290        9.2237414605       16.9930951627
  H         9.0560452121       11.2345196099       14.1716515666
  H         8.3705938122       11.8941532762       15.3599446412
  H         6.3272552634        3.0281881802       14.6554504123
  H         7.3256985305        4.2744402693       14.3630952970
  H         2.7144331871        7.1884135702       15.9791952678
  H         3.8362781930        7.1710363652       14.9686849533
  H         2.2773022525        8.4381336719       13.5901248754
  H         5.1921188665       12.2062795400       11.4749775037
  H         4.2498539943       12.7614603055       10.3544809494
  H         7.3302271950       15.1645592318        9.9922545526
  H         6.0163151369       14.3027394341       10.1784130450
  H         6.7942778490       13.6233580542        8.2896155361
  H         6.3613913264       12.9625727393        6.9292842845
  H         3.4247860461       15.9512139078       11.7174807370
  H         3.8552548064       14.4634915361       11.9733191403
  H         9.8680537827       11.4157064086        6.8687352670
  H         8.8577480473       12.5093616100        7.3585873815
  H        10.8784581379        9.1403080984        6.6603247517
  H        10.6582455866        9.8958776935        5.3200447963
  H        12.9688806153        8.3625507199        7.5484624068
  H        11.6454882839        8.1067357076        8.3005096553
  H         0.7759912887       13.5569411140       10.0981880328
  H         2.1042168004       14.1592055717       10.6861788360
  H        -0.1748519855       12.0254222609       11.5701248967
  H        -1.5633759134       12.3496537853       11.0545451294
  H         9.4600110703        6.9807384644       10.8652478750
  H        10.6756883741        6.0473112765       11.0000348278
  H         8.2800340727        6.0368499686        7.8139202455
  H         8.7830874443        5.6841508765        9.2495147541
  H         1.5741152514        7.4442024436        8.7959224684
  H         1.8805723779        8.8233575633        8.1100750028
  H         0.8807145935        6.2885676913       11.5385437350
  H         4.1916232747       10.8034393776        8.5012691202
  H         5.6420300065       11.3822868164        8.2519109251
  H         8.7896515447        4.6397391382       12.3578985311
  H         9.3451667983        3.4366036591       13.1559280251
  H        10.3779698602        6.1116362241       13.5887949521
  H        -2.9875292236        7.7226323080       12.3764888700
  H         0.4828645222        8.5720060504       12.9546628748
     120
 i =       56, time =      112.000, E =      -697.6924333591
  C         4.8577629101        8.2770201183       11.2493010007
  N         6.3259460317        7.9527761622       11.0258953929
  C         6.6683567607        6.7694442343       11.8743881898
  C         5.3574198357        5.9788393075       11.9572315997
  C         4.2856518780        7.0550510643       12.0537359060
 Cu         7.5316155350        9.5603074802       11.2177796489
  O         8.5691436432        9.2160130242       13.2595716651
  C         4.7040335749        9.6397359462       11.8931960312
  O         5.8076679252       10.3915652799       11.9179313493
  N         8.4708873295       11.2230589049       10.5480042505
  C         8.5410055694       12.4055762435       11.4828310565
  C         9.9573657819       12.9646820761       11.3477359367
  C        10.7787492523       11.7021730578       11.0978107768
  C         9.8787745660       10.9412306001       10.1104319443
  C        10.1399393769        9.4521113911       10.1384765285
  O        11.2824633280        9.0235501145        9.8488327503
  O         9.1865070136        8.6329317506       10.4600664360
  O         3.5889119194        9.8826916483       12.4011742431
  O         7.1466889813        8.9785693552       15.5724102940
  O         6.6050970574        6.5074520338       16.7787155736
  O        14.0164598919        9.7527388446        9.3070194802
  O         2.6509841621       10.9984661562        9.0953751597
  O        10.3699246935        7.1014861692       13.5451279108
  O         1.3940804673       11.7818558036       12.7962506905
  O         6.0663070019       11.6823026965       16.3509768376
  O        12.5696614962        7.3955982450       11.6601610686
  O         6.4825989139        4.0122460209       14.7961138597
  O         9.1247258366       12.0427208160       14.7499139006
  O         4.1083916420       10.0575459494       17.4459286875
  O         3.5517633382        7.6407362259       15.8095297294
  O         1.0281306054        8.3264267046       13.7822725573
  O         5.1453189854       10.5366984897        8.3992567583
  O         4.8728898913       13.0474205742       11.0454483139
  O         6.5133511036       14.8647008212        9.5199926548
  O         6.9303198718       12.8112183698        7.7072472531
  O         3.0774360670       15.0437674150       11.9363547996
  O         9.8072147765       12.3248414804        7.2254550477
  O        10.2250014344        9.7243404453        6.2140866157
  O        12.0644991817        8.0565488500        7.3765990094
  O         1.7515096678       13.5664312853        9.9742364592
  O        -0.6262313480       12.5829573025       10.9288202922
  O         0.3351614718        6.3058908392       10.5533510019
  O         1.8054105159        7.8703416599        7.9266556918
  O         9.6922090351        6.0098660487       10.9059690505
  O         7.9688651308        5.9076340320        8.7344980037
  O         8.7095918084        4.1745565925       13.2268743610
  H         7.5162586982        6.2106844833       11.4667579969
  H         6.9554711387        7.1730314561       12.8587993172
  H         4.4193664569        8.3336443518       10.2426553065
  H         4.0640465736        7.3873858471       13.0783810575
  H         3.2966386112        6.7532103998       11.6992569498
  H         5.3932781390        5.2706939355       12.7924647363
  H         5.2294440106        5.4050170094       11.0254197683
  H         7.7445857451       13.1034411049       11.1987926700
  H         8.3543045978       12.0630410808       12.5044031606
  H        10.0494793688       13.6428088532       10.4844211527
  H        10.2570959527       13.4944297730       12.2591418857
  H        11.7732145043       11.8817544140       10.6741416514
  H        10.8948441779       11.1346238719       12.0336557253
  H        10.0086421678       11.3316056891        9.0858452860
  H         7.8950867185       11.4285879007        9.7176118070
  H         6.4365556652        7.7083144097       10.0285707826
  H         7.9718888135        9.0823441596       14.0611377989
  H         9.2375588742        8.5169042317       13.3417828198
  H         6.9730057331        8.1699855706       16.1413737949
  H         7.0355899593        9.8206610031       16.0536072538
  H         7.3469424572        5.9548935606       17.2455427411
  H         6.1849853707        5.7093610423       16.3940805241
  H        13.6235490050        7.2011306580       11.5240221456
  H        12.2686360988        8.0254728464       10.8797877224
  H         2.5679768673       10.4305428488        9.8781028326
  H         2.2576162784       11.8656627253        9.4226856957
  H        11.1969487081        7.3905271039       13.1770330903
  H         5.4452193391       11.0133766537       16.7452184319
  H         6.2374696466       12.2568866451       17.1216228969
  H         2.2817275298       11.3282674616       12.7408897649
  H         1.5718159363       12.7307349054       13.0399917248
  H        13.0761859383        9.9801650597        9.1644176045
  H        14.5079445784       10.3569019763        8.7411724825
  H         3.4327666829       11.0115945342       16.9220463711
  H         3.9175490690        9.2054594526       17.0026732690
  H         9.0515288013       11.2325326261       14.2026027657
  H         8.3700968431       11.9300405982       15.3762390816
  H         6.3163420890        3.0223231344       14.6946420041
  H         7.2921647749        4.3241563185       14.3888637899
  H         2.7056533952        7.1814460127       16.0340151986
  H         3.8554785404        7.1272088123       15.0583229901
  H         2.0637470318        8.3213437942       13.3701872143
  H         5.1923577597       12.2029286885       11.4530274868
  H         4.2520640242       12.7589447177       10.3473087849
  H         7.3237374174       15.1621521820        9.9821040823
  H         6.0240144608       14.2992605341       10.1766295073
  H         6.8029135546       13.6087044402        8.2678328278
  H         6.3603252097       12.9557056803        6.9309965521
  H         3.4117076960       15.9325605258       11.7116323435
  H         3.8632215997       14.4570273817       11.9653713167
  H         9.8686258615       11.3705782872        6.8689781425
  H         8.8570055633       12.5116982361        7.3324052956
  H        10.8802650893        9.1365470091        6.6535116625
  H        10.6912237079        9.9159351624        5.3166183756
  H        12.9315522895        8.3969372688        7.5863175028
  H        11.6291209438        8.1437497801        8.2212890382
  H         0.7898197353       13.5108607997       10.1226202498
  H         2.0890421285       14.1376914094       10.7105451088
  H        -0.1638129029       12.0542812041       11.5813336097
  H        -1.5495559753       12.3049802366       11.0198249060
  H         9.4575971304        6.9813068690       10.8850918613
  H        10.6658786716        6.0418662280       10.9923131454
  H         8.2702642914        6.0619591737        7.8257003947
  H         8.7638368475        5.7005083812        9.2521984960
  H         1.5819160720        7.4469838916        8.7754020132
  H         1.8389796414        8.8147525784        8.0973446065
  H         0.6032346358        6.4241029007       11.1317245162
  H         4.2032619112       10.7941299506        8.4755377499
  H         5.6260743047       11.3676222571        8.2650896372
  H         8.8002293558        4.6730022869       12.3821056897
  H         9.3490779245        3.4421753956       13.1275278527
  H        10.4008168832        6.1461521757       13.6684948992
  H        -3.2107867302        7.7408015480       12.2889240665
  H         0.4062206553        8.4913588479       13.0496214201
     120
 i =       57, time =      114.000, E =      -697.7532938770
  C         4.8562444614        8.2815329790       11.2324550156
  N         6.3267382791        7.9458637193       11.0174028356
  C         6.6639743470        6.7659290361       11.8674018213
  C         5.3570630796        5.9712015501       11.9540783938
  C         4.2791900874        7.0568712768       12.0444130999
 Cu         7.5331134361        9.5588495652       11.2205807625
  O         8.5756671881        9.2206553179       13.2700861554
  C         4.7214129160        9.6402153547       11.8984417993
  O         5.8051567641       10.3904485726       11.9140819835
  N         8.4713962931       11.2185231511       10.5534345560
  C         8.5403509179       12.4089908022       11.4738718492
  C         9.9604833593       12.9691616107       11.3499447008
  C        10.7840201504       11.7058088272       11.1005161116
  C         9.8756924406       10.9473913980       10.1162853811
  C        10.1326061646        9.4515978586       10.1340926471
  O        11.2869290354        9.0324162705        9.8504320505
  O         9.1907756039        8.6441583955       10.4674058690
  O         3.5819104142        9.8825666251       12.4156184116
  O         7.1504296908        8.9809571908       15.5736094699
  O         6.6196591992        6.5041069198       16.7857274111
  O        14.0210815260        9.7518521158        9.3054779172
  O         2.6689051004       11.0075752167        9.0823446544
  O        10.3710179528        7.0984689198       13.5475312589
  O         1.3936809053       11.7885398778       12.7893203176
  O         6.0709359839       11.6836858185       16.3632966737
  O        12.5636293331        7.3932503755       11.6582918221
  O         6.4908784379        4.0094472562       14.7829297828
  O         9.1249198033       12.0500685779       14.7505073803
  O         4.1082762357       10.0744164564       17.4559617352
  O         3.5404782892        7.6404701067       15.8218632935
  O         1.0695383585        8.3676625059       13.8116766143
  O         5.1554748844       10.5346222232        8.3927276661
  O         4.8757698808       13.0402866137       11.0421618689
  O         6.5130196100       14.8654156410        9.5199275722
  O         6.9328451159       12.8138140699        7.7034176033
  O         3.0807345906       15.0325729551       11.9380862341
  O         9.8046775490       12.3169606574        7.2281936489
  O        10.2294558253        9.7301155477        6.2048958720
  O        12.0691335662        8.0568718446        7.3774526114
  O         1.7566348871       13.5567736189        9.9745594696
  O        -0.6291045456       12.5792453220       10.9336391505
  O         0.2791357536        6.2557675043       10.4235517002
  O         1.7793307177        7.8729278165        7.9045721815
  O         9.6798650509        6.0101304965       10.9124140113
  O         7.9606408434        5.9096140825        8.7467245774
  O         8.7158771569        4.1703491675       13.2288831835
  H         7.4936135542        6.1899824092       11.4493092642
  H         6.9638841948        7.1623019132       12.8588731662
  H         4.4123590058        8.3504454198       10.2233343329
  H         4.0806976922        7.3897700109       13.0766072136
  H         3.2983519602        6.7301100622       11.6799007149
  H         5.4163222067        5.2745670708       12.8001350466
  H         5.2372256453        5.3843205643       11.0292852201
  H         7.7447592718       13.1053316449       11.1891168311
  H         8.3521624583       12.0766526209       12.5003846094
  H        10.0622936503       13.6539032397       10.4938387152
  H        10.2552140992       13.4942577823       12.2674858538
  H        11.7712189636       11.8899730788       10.6616056642
  H        10.9139719280       11.1417165902       12.0366793602
  H        10.0124860545       11.3485216895        9.0954587456
  H         7.8921466189       11.4233915779        9.7281738194
  H         6.4579695929        7.6868991961       10.0266893436
  H         7.9656521246        9.1066013373       14.0565286625
  H         9.2360199798        8.4365360584       13.2954117103
  H         6.9776008840        8.1859571821       16.1377551079
  H         7.0121652769        9.8399723590       16.0286641943
  H         7.2894956015        6.0032379408       17.2922041727
  H         6.1531661985        5.7121723738       16.3782671154
  H        13.6375918298        7.0706960428       11.4261286878
  H        12.3237908194        8.0620701449       10.8994869045
  H         2.5760701248       10.4095880184        9.8530190664
  H         2.2669803254       11.8609814887        9.4178466049
  H        11.2555690215        7.3712288575       13.2145298219
  H         5.3994897115       11.0065735433       16.7315740966
  H         6.2318649774       12.2408984490       17.1427441301
  H         2.3222498431       11.2895110478       12.7672285530
  H         1.5748459418       12.7027771394       13.0289681131
  H        13.0924074918        9.9990270266        9.1470646630
  H        14.5574896088       10.3773748332        8.7440845299
  H         3.4538978567       10.9212376124       16.9586884757
  H         3.9030103217        9.1916804959       16.9811048751
  H         9.0514694323       11.2267037305       14.2405384386
  H         8.3824245246       11.9718900985       15.3793695770
  H         6.3394673291        3.0883021343       14.7287928396
  H         7.2964724602        4.3475090699       14.3842822544
  H         2.7141783037        7.1937514030       16.0859389253
  H         3.8932612764        7.0750621422       15.1282879785
  H         1.6863075366        8.2207946587       13.1954655953
  H         5.1940682897       12.1966892828       11.4310073059
  H         4.2520501271       12.7539798122       10.3421345281
  H         7.3060001045       15.1576509785        9.9658193230
  H         6.0328511822       14.2992570870       10.1698290877
  H         6.8090288776       13.6122893448        8.2561799068
  H         6.3638332237       12.9483303937        6.9306020465
  H         3.3962001755       15.9058910508       11.7063939296
  H         3.8746428988       14.4469068242       11.9496855257
  H         9.8651846223       11.3679778669        6.8802287848
  H         8.8428912164       12.5128413825        7.2995735803
  H        10.8966548868        9.1228444433        6.6496773075
  H        10.6805395927        9.9205814454        5.3878205820
  H        12.9402268928        8.4440818901        7.6258398413
  H        11.5859494066        8.1796601001        8.1911272464
  H         0.7923056289       13.4563220871       10.1502422267
  H         2.0759253872       14.1130651795       10.7260435372
  H        -0.1149538696       12.0610522471       11.6241364861
  H        -1.5424993318       12.2629937311       10.9797695812
  H         9.4590974703        6.9756416688       10.8983839738
  H        10.6504216180        6.0304914178       10.9835591770
  H         8.2620061098        6.0874423934        7.8364770475
  H         8.7605329009        5.7183178623        9.2638886257
  H         1.5758568981        7.4467551460        8.7611278407
  H         1.7970777505        8.8303213556        8.0917194363
  H         1.2465762656        6.9630697427       12.7219784578
  H         4.2047987784       10.7857123048        8.4547757709
  H         5.6214970094       11.3610397047        8.2730481578
  H         8.8146222922        4.7092624902       12.4099241143
  H         9.3444759970        3.4517950090       13.1032190285
  H        10.4235211286        6.1674856328       13.7466331332
  H        -3.4096539842        7.8139040551       12.2555410049
  H         0.3487466622        8.4112478365       13.1345912956
     120
 i =       58, time =      116.000, E =      -697.7591996258
  C         4.8568685034        8.2831316183       11.2151559223
  N         6.3275157452        7.9385696434       11.0077313287
  C         6.6582854464        6.7632720280       11.8615789157
  C         5.3577768142        5.9638024079       11.9505939759
  C         4.2724471256        7.0604370917       12.0352705741
 Cu         7.5342481614        9.5573192916       11.2234173819
  O         8.5841356101        9.2232493904       13.2805844890
  C         4.7374200518        9.6401618457       11.9062635379
  O         5.7996300922       10.3894902131       11.9101066044
  N         8.4722747712       11.2151644151       10.5590645827
  C         8.5387392711       12.4126581433       11.4645180953
  C         9.9634722515       12.9738114313       11.3525246332
  C        10.7889222324       11.7096049005       11.1028188300
  C         9.8722337277       10.9509043369       10.1223167206
  C        10.1237158773        9.4505132522       10.1304304500
  O        11.2943514937        9.0411074027        9.8518567015
  O         9.1952934302        8.6566183723       10.4747972610
  O         3.5782904781        9.8840147047       12.4284974600
  O         7.1550297032        8.9831251687       15.5741886792
  O         6.6332851902        6.4970347430       16.7919286302
  O        14.0271347557        9.7525689455        9.3018313634
  O         2.6852255385       11.0173198899        9.0705425844
  O        10.3737346758        7.0985695944       13.5493012486
  O         1.3976293499       11.7913021585       12.7820783042
  O         6.0742541713       11.6831121119       16.3767147929
  O        12.5644242228        7.3908840539       11.6555340557
  O         6.4955079698        4.0129494070       14.7735677119
  O         9.1250233127       12.0576589818       14.7513682038
  O         4.1014061848       10.0977301234       17.4606606831
  O         3.5280882002        7.6403362052       15.8356186385
  O         1.0985482441        8.4094985425       13.8484912677
  O         5.1654646305       10.5305600830        8.3866526136
  O         4.8787083050       13.0343728268       11.0379602677
  O         6.5113781351       14.8655944985        9.5189191023
  O         6.9355535969       12.8155623386        7.6995260526
  O         3.0833275072       15.0194488872       11.9413762628
  O         9.8021568337       12.3070923211        7.2309951220
  O        10.2339370496        9.7349438168        6.1984928022
  O        12.0759702837        8.0569745490        7.3761562559
  O         1.7611335011       13.5467900298        9.9749769990
  O        -0.6310158910       12.5749089525       10.9401410333
  O         0.2243285124        6.2072224783       10.2969523370
  O         1.7538492274        7.8757615310        7.8824858235
  O         9.6680361163        6.0089434957       10.9193153487
  O         7.9508521890        5.9114747649        8.7575628626
  O         8.7229633159        4.1677939041       13.2299209650
  H         7.4674983428        6.1760733833       11.4268929814
  H         6.9686988582        7.1428001420       12.8513160244
  H         4.4025643188        8.3686437349       10.2112843078
  H         4.1087390732        7.3920979749       13.0754814507
  H         3.2999039160        6.7056134604       11.6487157587
  H         5.4273266150        5.2776895491       12.8101385726
  H         5.2430025439        5.3637249692       11.0350500280
  H         7.7458342306       13.1107938933       11.1831122464
  H         8.3484834944       12.0928852849       12.4963533886
  H        10.0729230638       13.6646043747       10.5033730212
  H        10.2535828107       13.4949910574       12.2758212394
  H        11.7695388544       11.8998707573       10.6497391315
  H        10.9330087607       11.1481060720       12.0393128943
  H        10.0200479149       11.3653255817        9.1023185850
  H         7.8934263633       11.4254294744        9.7389330180
  H         6.4811787951        7.6619028495       10.0292515746
  H         7.9698341068        9.1239398459       14.0568810923
  H         9.1883373923        8.3986011996       13.2590920050
  H         6.9797167493        8.2200475092       16.1338762083
  H         6.9808812618        9.8440072552       16.0114078806
  H         7.2371560865        6.0698492593       17.3431992860
  H         6.1331867955        5.7559480044       16.3634836025
  H        13.5957628415        6.9185982192       11.2967422863
  H        12.3670976750        8.1046461106       10.9235248763
  H         2.5871177164       10.3935542655        9.8225953845
  H         2.2797408078       11.8560708150        9.4059240760
  H        11.2957853028        7.3374554651       13.2616368867
  H         5.3750110326       11.0174942123       16.7053844091
  H         6.2308832392       12.2289647737       17.1656647049
  H         2.2846203732       11.2916452001       12.7929006252
  H         1.5910718368       12.6924870408       13.0230678626
  H        13.0993330462       10.0224369172        9.1353239317
  H        14.5869229810       10.3708630824        8.7711682628
  H         3.5705163817       10.6709452598       17.0698084292
  H         3.8913934120        9.2357894433       16.9660140289
  H         9.0543133407       11.2037430489       14.2752961624
  H         8.3933200473       12.0169471823       15.3807266189
  H         6.3774684946        3.0874944856       14.7442654094
  H         7.3326004169        4.3391026566       14.3539291791
  H         2.7249723700        7.2110742015       16.1359839796
  H         3.9444575679        7.0157382411       15.1842527602
  H         1.5373779584        8.1127050373       12.8684343172
  H         5.2028608978       12.1750454730       11.4174947436
  H         4.2521597011       12.7491891058       10.3418192442
  H         7.3155745097       15.1655564944        9.9645944581
  H         6.0358883421       14.2953790947       10.1656917457
  H         6.8115189736       13.6387309046        8.2581049626
  H         6.3662213370       12.9418403741        6.9216033070
  H         3.3903264840       15.9053873905       11.6928418639
  H         3.8815059102       14.4378405261       11.9263668132
  H         9.8586500512       11.3992192253        6.8987671851
  H         8.8324525696       12.5097793416        7.2613226183
  H        10.9020133289        9.1197688194        6.6365552354
  H        10.6820371196        9.9378719574        5.4177706240
  H        12.9429598131        8.4829060573        7.6556750738
  H        11.5154517459        8.2157258158        8.2137780737
  H         0.7989112399       13.3951738021       10.1747782224
  H         2.0700808719       14.0890204792       10.7353446180
  H        -0.0741415140       12.0835491527       11.6463047600
  H        -1.5400713412       12.2186969084       10.9401452978
  H         9.4589621041        6.9792209878       10.9039646772
  H        10.6349639011        6.0124981261       10.9738123091
  H         8.2521113707        6.1115653528        7.8557787376
  H         8.7717584279        5.7376694853        9.2837934101
  H         1.5584338592        7.4439653429        8.7501999404
  H         1.7549974395        8.8414766741        8.0863411655
  H         1.8606230829        7.4669103421       14.2669405969
  H         4.2067137711       10.7754065243        8.4390581059
  H         5.6416198136       11.3842314607        8.2728604364
  H         8.8318760148        4.7474688391       12.4407616652
  H         9.3486433088        3.4442777770       13.0800313741
  H        10.4430719099        6.1509108737       13.8312769990
  H        -3.6409177523        7.9175732421       12.2361958119
  H         0.2693817277        8.3454713574       13.2489898092
     120
 i =       59, time =      118.000, E =      -697.6517538175
  C         4.8598292953        8.2818159346       11.1982292577
  N         6.3279853715        7.9309194350       10.9972968761
  C         6.6510265801        6.7611648262       11.8562744780
  C         5.3591156252        5.9570345865       11.9474574140
  C         4.2658596184        7.0644424226       12.0253575836
 Cu         7.5350189351        9.5557640942       11.2263105028
  O         8.5944368634        9.2237534825       13.2906330026
  C         4.7493788804        9.6400385082       11.9166351220
  O         5.7911105550       10.3891540486       11.9063148208
  N         8.4736732593       11.2136116846       10.5648176439
  C         8.5365533839       12.4165790245       11.4555531404
  C         9.9662168335       12.9785369570       11.3556830017
  C        10.7932999013       11.7135674513       11.1046042805
  C         9.8687852284       10.9518817831       10.1276764655
  C        10.1150276329        9.4500084498       10.1277409171
  O        11.3047019448        9.0494370136        9.8530449054
  O         9.2001025100        8.6686418483       10.4818567668
  O         3.5789305195        9.8863287931       12.4392841032
  O         7.1606683433        8.9874041536       15.5726701549
  O         6.6410040449        6.4918374140       16.7931494248
  O        14.0334842517        9.7544761552        9.2967088389
  O         2.6996974648       11.0263221524        9.0594761859
  O        10.3796675686        7.0972368305       13.5512246144
  O         1.4032770855       11.7903376229       12.7742811850
  O         6.0761248723       11.6805388034       16.3906344442
  O        12.5763635494        7.3908147526       11.6534512034
  O         6.4995727462        4.0239996724       14.7662366732
  O         9.1259732014       12.0646186767       14.7512808481
  O         4.1034321143       10.1067262561       17.4706316657
  O         3.5178283052        7.6400268319       15.8469860915
  O         1.1330274577        8.4477770129       13.8760915991
  O         5.1765115017       10.5273432249        8.3804066629
  O         4.8820720420       13.0286830697       11.0333273420
  O         6.5097555982       14.8658937540        9.5173272257
  O         6.9379762293       12.8182729738        7.6965457622
  O         3.0857133792       15.0060888736       11.9458666731
  O         9.7984099392       12.2993208403        7.2351198612
  O        10.2364827244        9.7375527432        6.1987145287
  O        12.0828927406        8.0585646570        7.3785054438
  O         1.7639744951       13.5360744187        9.9754873436
  O        -0.6315730854       12.5694435697       10.9489557002
  O         0.1697993876        6.1602688833       10.1718946416
  O         1.7280902061        7.8797401011        7.8615285910
  O         9.6563702693        6.0063654004       10.9267456461
  O         7.9413563901        5.9126776575        8.7684361231
  O         8.7312285472        4.1665373147       13.2300999860
  H         7.4434026120        6.1678512146       11.4002335643
  H         6.9715280622        7.1180689718       12.8404181695
  H         4.3925304839        8.3871329640       10.2072870134
  H         4.1394871006        7.3942234103       13.0717274635
  H         3.3078589436        6.6872071746       11.6155041805
  H         5.4236484474        5.2819456108       12.8183892965
  H         5.2452544111        5.3440094115       11.0417760016
  H         7.7466763038       13.1210994082       11.1780911975
  H         8.3436089965       12.1112329016       12.4908765005
  H        10.0816287325       13.6749437654       10.5115980183
  H        10.2514746316       13.4956562842       12.2827268294
  H        11.7677760209       11.9107591940       10.6394611877
  H        10.9508481600       11.1542634860       12.0410116478
  H        10.0286998698       11.3773468898        9.1123975981
  H         7.8978890686       11.4338302981        9.7452709249
  H         6.5013976361        7.6344181367       10.0297003685
  H         7.9812744590        9.1294858922       14.0658019267
  H         9.1002369222        8.4084794749       13.2391692350
  H         6.9716478370        8.2331336515       16.1568039562
  H         6.9437716415        9.8357363780       16.0018996283
  H         7.2595127365        6.0862144309       17.4624803086
  H         6.1333668638        5.8168812925       16.3540715469
  H        13.4980156839        6.7618410477       11.1546529218
  H        12.3759645251        8.1471699912       10.9334290507
  H         2.6017779214       10.3878680078        9.7846798773
  H         2.2904178269       11.8635100611        9.3943225970
  H        11.2961045088        7.2916849426       13.3218131849
  H         5.3789335138       11.0518043192       16.6712515279
  H         6.2325042654       12.2181590914       17.1903607153
  H         2.2093986981       11.3128616525       12.8115030334
  H         1.6228248161       12.7193085694       13.0279262150
  H        13.1077184836       10.0477850984        9.1307026630
  H        14.6018105196       10.3462057697        8.8127196764
  H         3.5124547828       10.6034779085       17.0680173325
  H         3.9029087061        9.3189881303       16.9772445440
  H         9.0598511059       11.1788283871       14.3146177720
  H         8.3887135529       12.0624177430       15.3912617462
  H         6.4282524650        3.0130312081       14.7448594640
  H         7.3543229855        4.2845746160       14.3229688400
  H         2.7127173531        7.2057541268       16.1992656196
  H         3.9846061241        6.9773773640       15.2656273867
  H         1.4010753220        8.0604016750       12.6216144789
  H         5.2136309165       12.1526532587       11.4075699682
  H         4.2506149878       12.7442732402       10.3438076890
  H         7.3322470838       15.1771367071        9.9682978128
  H         6.0321754797       14.2847224222       10.1679368269
  H         6.8138577492       13.6583642400        8.2535355811
  H         6.3699683566       12.9369178829        6.9094546127
  H         3.3858144937       15.9066684571       11.6770807158
  H         3.8840395116       14.4298688009       11.8958625767
  H         9.8556510485       11.3989809643        6.9009274800
  H         8.8376271243       12.5025046908        7.2216162680
  H        10.8935453279        9.1286465002        6.6145323200
  H        10.7294766489        9.9858193446        5.3450488131
  H        12.9109716099        8.4993704933        7.6711890567
  H        11.4818658329        8.2395497957        8.2036191246
  H         0.8213136193       13.3321980370       10.1906894594
  H         2.0747597273       14.0705572790       10.7429234065
  H        -0.0648340578       12.1269068503       11.6308403647
  H        -1.5230441897       12.1735409607       10.9060808979
  H         9.4575175664        6.9923965549       10.9014720063
  H        10.6266459317        5.9884286830       10.9631729427
  H         8.2425461156        6.1360380016        7.8763857892
  H         8.7697404970        5.7641745946        9.2953146964
  H         1.5293430961        7.4408345167        8.7277687589
  H         1.7135470991        8.8294243296        8.0751219701
  H         2.4181806094        7.9998053543       15.8137682403
  H         4.2203394430       10.7638837470        8.4275531246
  H         5.6594435188       11.3925740405        8.2714936181
  H         8.8525349972        4.7866356935       12.4716464403
  H         9.3541900100        3.4281946473       13.0577244780
  H        10.4511568164        6.1625382636       13.9072150214
  H        -3.9446724727        8.0065690311       12.1998751704
  H         0.1479976770        8.2575780141       13.4124835286
     120
 i =       60, time =      120.000, E =      -697.6231348102
  C         4.8647550380        8.2780052925       11.1831402147
  N         6.3282303737        7.9231838993       10.9863971997
  C         6.6425020504        6.7586302881       11.8504382336
  C         5.3602500542        5.9515025589       11.9449149681
  C         4.2605629500        7.0679268028       12.0141765748
 Cu         7.5352996890        9.5542093550       11.2292435381
  O         8.6028982025        9.2268132583       13.3004479944
  C         4.7525410909        9.6385185013       11.9293725511
  O         5.7817683252       10.3905765985       11.9027682779
  N         8.4753059939       11.2141839195       10.5704280288
  C         8.5341015548       12.4212393319       11.4477235038
  C         9.9685352667       12.9831552830       11.3592747365
  C        10.7970691758       11.7176474389       11.1058354522
  C         9.8659478436       10.9505464303       10.1320361024
  C        10.1097786314        9.4515814726       10.1257975366
  O        11.3171263068        9.0573059400        9.8543171179
  O         9.2042311458        8.6785026775       10.4886841612
  O         3.5859581087        9.8891562228       12.4471342623
  O         7.1667083954        8.9921465429       15.5700421666
  O         6.6515134529        6.4892319370       16.7975003536
  O        14.0369494760        9.7549679111        9.2925004871
  O         2.7124176163       11.0351376965        9.0480935685
  O        10.3860302060        7.0921105634       13.5547916811
  O         1.4038691873       11.7949003313       12.7665881231
  O         6.0791344930       11.6784935233       16.4041360373
  O        12.5919605970        7.3897375149       11.6447439673
  O         6.5032007254        4.0322141026       14.7598759139
  O         9.1268741283       12.0701015016       14.7506122189
  O         4.1159839113       10.1076956446       17.4882318877
  O         3.5142971343        7.6419550370       15.8593790517
  O         1.1611484437        8.4796681375       13.8870175454
  O         5.1899045582       10.5258539233        8.3735774567
  O         4.8864251087       13.0220694649       11.0288491551
  O         6.5096807177       14.8665855210        9.5166628262
  O         6.9396374479       12.8227928150        7.6944904812
  O         3.0882451109       14.9943767679       11.9509539121
  O         9.7940922507       12.2939559890        7.2405446681
  O        10.2409199928        9.7419677818        6.1948805964
  O        12.0870622782        8.0610379612        7.3848425417
  O         1.7659961062       13.5249628390        9.9760451207
  O        -0.6322858593       12.5647319381       10.9574300459
  O         0.1148757671        6.1140537181       10.0472777109
  O         1.7026129119        7.8832319142        7.8422404810
  O         9.6449531183        6.0035883991       10.9345484205
  O         7.9325565834        5.9131832042        8.7800094523
  O         8.7413661831        4.1655525019       13.2292842756
  H         7.4248998990        6.1650861706       11.3720511943
  H         6.9755081181        7.0944826835       12.8357503607
  H         4.3837489945        8.4049670402       10.2060562796
  H         4.1618849343        7.3954858282       13.0602069542
  H         3.3221784323        6.6817971131       11.5911625617
  H         5.4060088147        5.2883402483       12.8229963641
  H         5.2441805880        5.3253942603       11.0481078994
  H         7.7481440910       13.1342031799       11.1714620271
  H         8.3375229851       12.1298653408       12.4850341175
  H        10.0886017488       13.6842217413       10.5184001735
  H        10.2486081284       13.4957724723       12.2883426673
  H        11.7653080349       11.9216517935       10.6315034551
  H        10.9667354252       11.1608063982       12.0412947305
  H        10.0351772418       11.3825658226        9.1261087075
  H         7.9048684676       11.4457600390        9.7458998635
  H         6.5157443742        7.6072131931       10.0236443506
  H         7.9958877694        9.1261463160       14.0825032430
  H         9.0324966523        8.3902751842       13.2298718663
  H         6.9597963055        8.2355271733       16.1913660646
  H         6.9021944731        9.8292868683       16.0015101357
  H         7.2441898719        6.1081485634       17.5436673010
  H         6.1284153238        5.8265054362       16.3286028098
  H        13.3559900057        6.6388823875       11.0376126729
  H        12.3329684998        8.1613365013       10.9148105973
  H         2.6162982676       10.3827640832        9.7563226073
  H         2.2998692137       11.8805268949        9.3858549813
  H        11.3045243233        7.2528531357       13.3784599581
  H         5.3733513989       11.0788951042       16.6475777322
  H         6.2339214806       12.2023755038       17.2099284127
  H         2.2172840126       11.2768090807       12.8277615484
  H         1.6538425135       12.7178891888       13.0256560868
  H        13.1280269953       10.0724378563        9.1338727410
  H        14.6417986516       10.3464813637        8.8322067691
  H         3.2574267957       10.7332082299       16.9569262354
  H         3.9335593176        9.3334335265       16.9774749888
  H         9.0670645401       11.1684556165       14.3664786688
  H         8.3836594372       12.1058361381       15.3962915073
  H         6.4945632963        3.0136006972       14.7407167210
  H         7.3570331168        4.1983758811       14.2958972574
  H         2.6747158903        7.0390001603       16.3663996038
  H         4.0200334710        6.9340767966       15.3099279191
  H         1.2662093366        8.0631892472       12.5482792762
  H         5.2187065562       12.1471777860       11.3950670131
  H         4.2445485634       12.7379086130       10.3450908849
  H         7.3229315288       15.1787678313        9.9608737377
  H         6.0299376122       14.2752887357       10.1684557292
  H         6.8171381118       13.6569052984        8.2336627033
  H         6.3800691289       12.9333526920        6.9034620318
  H         3.3732815354       15.8822591055       11.6671475643
  H         3.8861534694       14.4198750800       11.8596203913
  H         9.8600757478       11.3558856779        6.8830359732
  H         8.8435768256       12.4968172263        7.1846117446
  H        10.8944693524        9.1311837983        6.5934822124
  H        10.7373071500       10.0189683064        5.3284891898
  H        12.8778925170        8.5080329757        7.6815241236
  H        11.4999714086        8.2457741977        8.1465061020
  H         0.8482705488       13.2698758236       10.1995249346
  H         2.0871170080       14.0560374089       10.7465273761
  H        -0.0679760423       12.1598321032       11.6134836181
  H        -1.4866203071       12.1256216222       10.8820153335
  H         9.4609472799        6.9952975241       10.8926700421
  H        10.6190252485        5.9605436848       10.9517210681
  H         8.2343380942        6.1628162056        7.8900872211
  H         8.7503692353        5.7960987352        9.2982876832
  H         1.4894369675        7.4362987362        8.6890549226
  H         1.6733065084        8.8187519218        8.0613236509
  H         2.8901310971        8.6599073654       17.2564707393
  H         4.2383221615       10.7556814593        8.4208065140
  H         5.6629663276       11.3687684349        8.2712880646
  H         8.8772960571        4.8222113971       12.5022816364
  H         9.3457882082        3.4240959375       13.0376013983
  H        10.4410251908        6.2171214622       13.9678149851
  H        -4.1956690911        8.1260969735       12.2343988890
  H         0.1260368328        8.2005446131       13.6712161426
     120
 i =       61, time =      122.000, E =      -697.6453566179
  C         4.8708250471        8.2723504092       11.1712607969
  N         6.3283981418        7.9157766650       10.9749084072
  C         6.6338087551        6.7547218179       11.8439070737
  C         5.3601122857        5.9476272592       11.9426803819
  C         4.2582326192        7.0706103064       12.0016815174
 Cu         7.5349883057        9.5526636628       11.2322055467
  O         8.6084179621        9.2340346498       13.3100145684
  C         4.7452554321        9.6338630305       11.9433033021
  O         5.7733333149       10.3943890568       11.8994052796
  N         8.4764952805       11.2169033446       10.5753714207
  C         8.5316161692       12.4273559333       11.4416878150
  C         9.9702326823       12.9874277730       11.3628704010
  C        10.8000990247       11.7217889930       11.1065369846
  C         9.8644176023       10.9471534264       10.1357435204
  C        10.1111506499        9.4562479343       10.1242686425
  O        11.3302362042        9.0646430226        9.8562368367
  O         9.2065354867        8.6851675442       10.4955948825
  O         3.5998360927        9.8925193317       12.4518630094
  O         7.1723134124        8.9955471599       15.5687149148
  O         6.6657894699        6.4879401247       16.8061353187
  O        14.0393962317        9.7544327804        9.2888466345
  O         2.7236135533       11.0445822291        9.0364012238
  O        10.3909232168        7.0859435496       13.5590144718
  O         1.4030139387       11.8032941482       12.7590518320
  O         6.0853431575       11.6786068606       16.4163942568
  O        12.6075819839        7.3883210725       11.6277735711
  O         6.5069068844        4.0354461319       14.7539858483
  O         9.1270583923       12.0750190328       14.7503227903
  O         4.1206624598       10.1216021439       17.5030926650
  O         3.5048064672        7.6346718232       15.8739147377
  O         1.1810316422        8.5050037882       13.8824133400
  O         5.2048700433       10.5236521354        8.3662417726
  O         4.8913472461       13.0144937243       11.0241697046
  O         6.5098131436       14.8668403805        9.5169063964
  O         6.9408121277       12.8279587695        7.6928486474
  O         3.0907457662       14.9827426978       11.9566820491
  O         9.7904314387       12.2864037440        7.2455031468
  O        10.2472199806        9.7492603759        6.1853420564
  O        12.0888457604        8.0623832061        7.3905471375
  O         1.7685872895       13.5139549740        9.9764246527
  O        -0.6342204245       12.5631976290       10.9626407802
  O         0.0597270582        6.0687853377        9.9232548285
  O         1.6777259503        7.8852995538        7.8234622999
  O         9.6339801435        6.0010004849       10.9423712908
  O         7.9232896142        5.9135740969        8.7909330157
  O         8.7525196226        4.1653433602       13.2276367579
  H         7.4120649865        6.1683323401       11.3467029100
  H         6.9805218169        7.0757453584       12.8377280324
  H         4.3780392350        8.4215495488       10.2016049272
  H         4.1673658037        7.3963317442       13.0422355906
  H         3.3329844760        6.6885926951       11.5763946139
  H         5.3776938875        5.2965184394       12.8258237302
  H         5.2406951616        5.3088918833       11.0534807906
  H         7.7521712389       13.1463898710       11.1611761945
  H         8.3301097647       12.1464768980       12.4811681173
  H        10.0938168807       13.6913672968       10.5246396422
  H        10.2451318570       13.4955179638       12.2944028236
  H        11.7624339199       11.9317568395       10.6256428852
  H        10.9801258080       11.1677364587       12.0404083481
  H        10.0368840815       11.3829489524        9.1366582316
  H         7.9153867045       11.4571482181        9.7437450698
  H         6.5219834097        7.5856168600       10.0136541007
  H         8.0082127544        9.1205562788       14.1086406941
  H         9.0067924808        8.3125284145       13.2236775231
  H         6.9524684553        8.2535351780       16.2045030110
  H         6.8594173733        9.8243312190       16.0030542024
  H         7.1639688159        6.1415458021       17.5495408935
  H         6.1348576634        5.8017544526       16.3088667473
  H        13.1900652738        6.5876763516       10.9805674908
  H        12.2453068589        8.1258038221       10.8653243816
  H         2.6280192970       10.3769056540        9.7435202271
  H         2.3138570002       11.8943257296        9.3789812775
  H        11.3512506520        7.2309044213       13.4240033240
  H         5.3235249645       11.0729030922       16.6453437417
  H         6.2346485738       12.1828988244       17.2282850404
  H         2.2538461680       11.2148164425       12.8411249575
  H         1.6823787237       12.6841575843       13.0155759963
  H        13.1477183024       10.1036152867        9.1404736644
  H        14.6907943210       10.3584588739        8.8404373015
  H         3.1351847979       10.7730833562       16.9372030186
  H         3.9685287231        9.2496947715       16.9192737634
  H         9.0738915353       11.1623591710       14.4256065532
  H         8.3900116228       12.1444447148       15.3850002439
  H         6.5515739589        3.0892107203       14.7425853935
  H         7.3580852660        4.1151839658       14.2657563338
  H         2.7652562443        6.9646013467       16.4489945178
  H         4.0270906607        6.9332484778       15.3904248571
  H         1.1441082630        8.1297449027       12.6628073063
  H         5.2190031661       12.1558555024       11.3830348212
  H         4.2368040079       12.7315841810       10.3481415480
  H         7.3024093142       15.1762817644        9.9513141557
  H         6.0355873479       14.2748332484       10.1591913868
  H         6.8191139166       13.6498962861        8.2093987930
  H         6.3932598131       12.9313475480        6.9002609165
  H         3.3579933277       15.8529913983       11.6576267079
  H         3.8856042118       14.4082729499       11.8210999495
  H         9.8677262450       11.3381430642        6.8718406395
  H         8.8349646590       12.4963177575        7.1514195633
  H        10.9137541595        9.1203062310        6.5775192277
  H        10.6948199075       10.0278831044        5.3891910158
  H        12.8912137415        8.5316233186        7.6976187672
  H        11.5182530150        8.2434449098        8.1035411600
  H         0.8637533445       13.2092427044       10.2069953923
  H         2.1011298948       14.0418847864       10.7430934110
  H        -0.0476750447       12.1512561764       11.6408967201
  H        -1.4506581258       12.0644998629       10.8673698700
  H         9.4722855305        6.9798373909       10.8808972733
  H        10.6045592084        5.9317395584       10.9404734660
  H         8.2227441967        6.1895412068        7.9040233666
  H         8.7380641721        5.8264193240        9.3101615119
  H         1.4372095617        7.4228437670        8.6467314078
  H         1.6338879445        8.8330205508        8.0492012495
  H         3.3341793808        9.3066455828       18.7169923922
  H         4.2506055461       10.7537319554        8.4188736575
  H         5.6717686994       11.3496272546        8.2672698068
  H         8.9056396980        4.8490152335       12.5337238805
  H         9.3307762891        3.4264093021       13.0158049130
  H        10.4102414662        6.2593308203       14.0363647646
  H        -4.3767561324        8.2533749056       12.3337575854
  H         0.2205857164        8.1858042619       13.9868693930
     120
 i =       62, time =      124.000, E =      -697.6949566479
  C         4.8772127060        8.2656390590       11.1631721089
  N         6.3283701072        7.9087429435       10.9626907015
  C         6.6261611946        6.7492466088       11.8370423346
  C         5.3576526333        5.9455310850       11.9403646872
  C         4.2601526331        7.0722638720       11.9875287313
 Cu         7.5340887082        9.5511607100       11.2352048530
  O         8.6135901606        9.2384795003       13.3194078373
  C         4.7312531749        9.6262873206       11.9562942046
  O         5.7655319501       10.4000647312       11.8963340012
  N         8.4768669481       11.2217578957       10.5790964418
  C         8.5294270201       12.4351985385       11.4378938643
  C         9.9711655235       12.9911315368       11.3661768359
  C        10.8021715784       11.7259851940       11.1067066564
  C         9.8646684074       10.9424984222       10.1391857846
  C        10.1201929628        9.4631944092       10.1233660349
  O        11.3425331923        9.0714397070        9.8589443301
  O         9.2072141353        8.6885744606       10.5024771821
  O         3.6183787811        9.8964870931       12.4545147643
  O         7.1764887857        8.9982711206       15.5698782611
  O         6.6779426597        6.4877299097       16.8120756608
  O        14.0441481653        9.7546752073        9.2842084656
  O         2.7335265698       11.0540866755        9.0253653875
  O        10.3976230979        7.0810157214       13.5624268004
  O         1.4054138798       11.8079484019       12.7514157425
  O         6.0909679897       11.6773861382       16.4279422076
  O        12.6209098108        7.3919023946       11.6064103009
  O         6.5116876841        4.0403733153       14.7478879931
  O         9.1273173676       12.0805949769       14.7502700835
  O         4.1136828982       10.1360956460       17.5106358478
  O         3.4892806139        7.6191434107       15.8941655506
  O         1.1956083208        8.5241713464       13.8644257851
  O         5.2196988690       10.5188721120        8.3584556614
  O         4.8957745134       13.0072581176       11.0184602643
  O         6.5081926658       14.8662046383        9.5164190616
  O         6.9420927443       12.8318243048        7.6908989506
  O         3.0929542852       14.9689303295       11.9633127384
  O         9.7865103134       12.2758390365        7.2491309659
  O        10.2527626739        9.7557697513        6.1775884351
  O        12.0944821372        8.0629169382        7.3914475681
  O         1.7717195229       13.5027940105        9.9762548633
  O        -0.6349952267       12.5633255057       10.9672976393
  O         0.0050046233        6.0239341411        9.7993344344
  O         1.6529886923        7.8879547208        7.8043379058
  O         9.6231352072        5.9972625894       10.9498584277
  O         7.9131343550        5.9140776608        8.8005356509
  O         8.7632403698        4.1667346898       13.2260129405
  H         7.4046850940        6.1760868416       11.3286960704
  H         6.9839048245        7.0622613912       12.8371986005
  H         4.3779212466        8.4350909839       10.1946205709
  H         4.1532099052        7.3989647338       13.0245796265
  H         3.3273371676        6.7026504879       11.5672148357
  H         5.3433514062        5.3040410953       12.8298548714
  H         5.2351079363        5.2963477287       11.0586349787
  H         7.7586967593       13.1562881474       11.1460111018
  H         8.3213162626       12.1599312455       12.4792820873
  H        10.0973941855       13.6964865250       10.5306228771
  H        10.2417104486       13.4954529806       12.3021141273
  H        11.7604974484       11.9405460407       10.6213266010
  H        10.9910083312       11.1740748941       12.0389647289
  H        10.0331805945       11.3799944935        9.1393261408
  H         7.9301175311       11.4648670029        9.7422994153
  H         6.5181410219        7.5732054451       10.0047155348
  H         8.0257263932        9.1187824893       14.1293099144
  H         8.9789864790        8.2820280060       13.2276084501
  H         6.9545323323        8.2826061419       16.1908380404
  H         6.8244548918        9.8154131445       15.9955306621
  H         7.0825876402        6.1445208573       17.5628135833
  H         6.1868409784        5.7865003558       16.3251750358
  H        13.0188718512        6.6088182177       10.9884886645
  H        12.1394097708        8.0392172154       10.8150560857
  H         2.6375618908       10.3838839827        9.7334320156
  H         2.3342103973       11.9003903697        9.3737191719
  H        11.3795791046        7.2154100821       13.4659612356
  H         5.2914175577       11.0868391182       16.6463032984
  H         6.2361837650       12.1660659075       17.2571614069
  H         2.2317541986       11.1866909488       12.8410371042
  H         1.7240778985       12.6752038502       13.0131535688
  H        13.1560388328       10.1476532180        9.1486555482
  H        14.7082410278       10.3479707201        8.8631201023
  H         3.1489901823       10.7250351760       16.9993047618
  H         4.0207792684        9.2120365608       16.8952124316
  H         9.0803642995       11.1414509153       14.4817938931
  H         8.3953733336       12.1797431728       15.3691577700
  H         6.5749836059        3.1008675336       14.7637376309
  H         7.3671318126        4.0711647216       14.2263207824
  H         2.9720867159        7.0010523403       16.4394605538
  H         4.0166854611        6.9661430938       15.4879564776
  H         1.0470903561        8.2634045291       12.9723418599
  H         5.2243833154       12.1536881084       11.3825710327
  H         4.2312457719       12.7264828999       10.3557397150
  H         7.3074213272       15.1842850675        9.9592546907
  H         6.0438339538       14.2772021460       10.1467340981
  H         6.8166039992       13.6651858066        8.1999407145
  H         6.4026087684       12.9311798243        6.8905471113
  H         3.3478791076       15.8499762431       11.6387328454
  H         3.8797157123       14.3960152333       11.7839399382
  H         9.8755179216       11.3648920592        6.8773201341
  H         8.8287651033       12.4963431066        7.1250333773
  H        10.9314511194        9.1138279387        6.5581631547
  H        10.6636949937       10.0498815594        5.4144283076
  H        12.9144858882        8.5488969528        7.7064086195
  H        11.4737302513        8.2503073362        8.1525942939
  H         0.8723418537       13.1557870684       10.2155539767
  H         2.1116913564       14.0278431558       10.7357921924
  H        -0.0339245730       12.1268819556       11.6741146940
  H        -1.4212839460       11.9872074362       10.8589954983
  H         9.4877876089        6.9678807767       10.8683793064
  H        10.5893179690        5.9034124246       10.9310023689
  H         8.2053273300        6.2142869052        7.9242777453
  H         8.7413442547        5.8527184459        9.3371064550
  H         1.3688995353        7.3967486763        8.6123389044
  H         1.5955651468        8.8436443933        8.0351349981
  H         3.7903310337        9.9666988495       20.1644425530
  H         4.2621583046       10.7572198787        8.4213397946
  H         5.7028677817       11.3659064257        8.2564049838
  H         8.9373314354        4.8698645820       12.5608206490
  H         9.3262484461        3.4162181311       12.9856559167
  H        10.3610916969        6.2640784517       14.1279455245
  H        -4.5085197667        8.3053648526       12.4081764822
  H         0.3691007303        8.1959705975       14.3167173286
     120
 i =       63, time =      126.000, E =      -697.5698817003
  C         4.8828347907        8.2587643911       11.1587432683
  N         6.3279551576        7.9024597960       10.9504683023
  C         6.6206457455        6.7423350101       11.8304947287
  C         5.3520367216        5.9449707429       11.9378252914
  C         4.2657393742        7.0727062412       11.9717244339
 Cu         7.5325529519        9.5497384589       11.2382238249
  O         8.6188874192        9.2382966753       13.3283976862
  C         4.7157670214        9.6155473418       11.9657827248
  O         5.7584342233       10.4067434703       11.8934881943
  N         8.4765270549       11.2282101058       10.5816695488
  C         8.5278451936       12.4447119233       11.4367424262
  C         9.9713007827       12.9941353468       11.3691869322
  C        10.8032629790       11.7302402388       11.1063469891
  C         9.8670258647       10.9376389320       10.1424777926
  C        10.1356277417        9.4711237660       10.1238016931
  O        11.3528123271        9.0773836885        9.8625792556
  O         9.2071464553        8.6894250744       10.5091058713
  O         3.6384328963        9.9014479208       12.4563895577
  O         7.1796774201        9.0022624527       15.5718175221
  O         6.6861980563        6.4907553068       16.8112910342
  O        14.0493272560        9.7555953653        9.2789765971
  O         2.7425076745       11.0630469287        9.0151235106
  O        10.4067870031        7.0738933983       13.5672251496
  O         1.4111254632       11.8085600092       12.7440301195
  O         6.0954884815       11.6746934113       16.4395628932
  O        12.6296083687        7.4003108282       11.5796412821
  O         6.5191646759        4.0475427877       14.7402379978
  O         9.1286591917       12.0858302111       14.7491631600
  O         4.0955229686       10.1500443888       17.5073369174
  O         3.4704428756        7.6060163820       15.9177633150
  O         1.2074952233        8.5427747125       13.8516075473
  O         5.2354483549       10.5142314520        8.3500980725
  O         4.8997101488       13.0006265858       11.0120072752
  O         6.5068495409       14.8661000908        9.5149562764
  O         6.9433256116       12.8348891615        7.6888253223
  O         3.0952556379       14.9545734042       11.9699133669
  O         9.7811996672       12.2656079653        7.2523679320
  O        10.2556053548        9.7585715871        6.1770533700
  O        12.1006355618        8.0650638524        7.3943088614
  O         1.7745397767       13.4905679828        9.9751640071
  O        -0.6345632201       12.5619583651       10.9738888397
  O        -0.0496015401        5.9796740606        9.6755063128
  O         1.6283366838        7.8912642468        7.7859016335
  O         9.6123452223        5.9915417834       10.9566665597
  O         7.9034003622        5.9144353233        8.8105048106
  O         8.7740784779        4.1687908020       13.2245378796
  H         7.4036613002        6.1839429529       11.3194227329
  H         6.9824033777        7.0542202687       12.8261564417
  H         4.3869704545        8.4437347885       10.1894325143
  H         4.1221731382        7.4036235479       13.0096765649
  H         3.3074275390        6.7220822930       11.5614053533
  H         5.3083349134        5.3112270845       12.8353227026
  H         5.2278577603        5.2886929010       11.0633396030
  H         7.7657264032       13.1641474105       11.1255963117
  H         8.3113879177       12.1706415606       12.4781418717
  H        10.0995931642       13.7005053566       10.5359468264
  H        10.2384122891       13.4946186994       12.3101807139
  H        11.7601350646       11.9479237403       10.6180615709
  H        10.9992492982       11.1790422642       12.0376574083
  H        10.0239634331       11.3742583399        9.1338586826
  H         7.9436055456       11.4682514671        9.7383836134
  H         6.5065220919        7.5702489146        9.9927520089
  H         8.0454174132        9.1255354290       14.1442936465
  H         8.9460683678        8.3253739223       13.2417704889
  H         6.9582491014        8.2877726907       16.1779980342
  H         6.7974576037        9.8104394287       15.9785174974
  H         7.0452854763        6.0902605737       17.6670814104
  H         6.2661392668        5.7711406715       16.3584023608
  H        12.8623880393        6.6815171789       11.0594750715
  H        12.0381227905        7.9251847976       10.7891507470
  H         2.6451546393       10.4062431572        9.7214067648
  H         2.3570969415       11.9069875320        9.3717960861
  H        11.3676365954        7.1979712095       13.5102145843
  H         5.2812745668       11.1219478835       16.6543053445
  H         6.2371127326       12.1449180734       17.2863833274
  H         2.1499679681       11.1974688269       12.8281984314
  H         1.7774187376       12.6894811113       13.0176025264
  H        13.1745078561       10.1947520670        9.1618461468
  H        14.7052709270       10.3260702666        8.8911530886
  H         3.3197644308       10.5782715152       17.1495334508
  H         4.0809184848        9.2741217932       16.9440373477
  H         9.0879313836       11.1212492042       14.5390157935
  H         8.3813766055       12.2145946255       15.3648607433
  H         6.5592366461        3.0311631687       14.8127974251
  H         7.3645699883        4.0763208591       14.1881742579
  H         3.1583678437        7.0556334531       16.4464129432
  H         4.0777379154        6.9569244975       15.5269752733
  H         0.9460638136        8.3809136457       13.2128360763
  H         5.2350241659       12.1379720147       11.3942221313
  H         4.2255511796       12.7201014045       10.3636772279
  H         7.3168513742       15.1947551939        9.9730104771
  H         6.0433789428       14.2688938851       10.1464032804
  H         6.8111337570       13.6935510662        8.2004231057
  H         6.4089031517       12.9320916480        6.8754763744
  H         3.3350320290       15.8467598840       11.6199695188
  H         3.8713089089       14.3829522120       11.7508992459
  H         9.8860731610       11.3906100653        6.8818106666
  H         8.8383368575       12.4934249700        7.1084005931
  H        10.9369783048        9.1229580829        6.5288223906
  H        10.6872695756       10.1157662643        5.3229772820
  H        12.9111480692        8.5430621326        7.7014929679
  H        11.4571646312        8.2465641280        8.1908465702
  H         0.8887718506       13.1181898620       10.2240573225
  H         2.1167767695       14.0171255679       10.7322751956
  H        -0.0511956273       12.1153361299       11.6763315100
  H        -1.3733133338       11.9157007447       10.8554477119
  H         9.5027175050        6.9764574530       10.8571444090
  H        10.5767356890        5.8735088297       10.9244008324
  H         8.1855134669        6.2395027646        7.9420959329
  H         8.7324991451        5.8757256131        9.3599139629
  H         1.2915279374        7.3733704909        8.5681686546
  H         1.5582706128        8.8323819093        8.0181906364
  H         4.2464975277       10.6268301921       21.6091311447
  H         4.2818662391       10.7653386574        8.4262978478
  H         5.7299409608       11.3744716745        8.2437849457
  H         8.9713765836        4.8874351612       12.5799855363
  H         9.3245454225        3.4035879576       12.9500902244
  H        10.3028506946        6.2952124741       14.2029890239
  H        -4.5942299987        8.2868460581       12.4464745296
  H         0.5557245861        8.2229182854       14.6296097320
     120
 i =       64, time =      128.000, E =      -697.4295320060
  C         4.8871793429        8.2524665377       11.1576218337
  N         6.3269700840        7.8971633088       10.9391175932
  C         6.6175789956        6.7342942654       11.8239706988
  C         5.3428925755        5.9454668949       11.9353120011
  C         4.2725779116        7.0718106158       11.9548568390
 Cu         7.5303392122        9.5484448170       11.2412275115
  O         8.6228310876        9.2379936670       13.3375329894
  C         4.7051394961        9.6018488569       11.9692042470
  O         5.7519393929       10.4135703277       11.8908119109
  N         8.4758693547       11.2356763542       10.5832095363
  C         8.5270242724       12.4554770881       11.4381132118
  C         9.9707064863       12.9964737079       11.3720815512
  C        10.8034977577       11.7345445260       11.1054140000
  C         9.8713778098       10.9340090139       10.1452781455
  C        10.1548844965        9.4780289823       10.1264745699
  O        11.3604937383        9.0822111603        9.8671581299
  O         9.2079054109        8.6886539042       10.5150934118
  O         3.6559018658        9.9078352245       12.4591765407
  O         7.1822376696        9.0080420891       15.5735344703
  O         6.6972596873        6.4951083708       16.8160492166
  O        14.0516376195        9.7553637928        9.2748315732
  O         2.7507987047       11.0721191043        9.0047324116
  O        10.4148533511        7.0633934102       13.5746880126
  O         1.4158452075       11.8128230632       12.7377184180
  O         6.0993757126       11.6712491259       16.4518855162
  O        12.6295500639        7.4232252987       11.5537214319
  O         6.5295095051        4.0487882911       14.7313726246
  O         9.1298136197       12.0899224728       14.7478049562
  O         4.0788978953       10.1584249586       17.5007680367
  O         3.4638855661        7.6105082179       15.9224405070
  O         1.2465243352        8.5791509359       13.9241066802
  O         5.2532057647       10.5111773031        8.3412031185
  O         4.9038731732       12.9936681894       11.0058596333
  O         6.5073381273       14.8670055757        9.5138210278
  O         6.9437984473       12.8390502632        7.6869913448
  O         3.0978281864       14.9415051154       11.9756353045
  O         9.7750973328       12.2591186884        7.2566568993
  O        10.2602470386        9.7629703768        6.1722120744
  O        12.1040907688        8.0685305342        7.4010410133
  O         1.7772542709       13.4770022336        9.9731055645
  O        -0.6340896015       12.5579655770       10.9823841039
  O        -0.1041362822        5.9359726669        9.5517932349
  O         1.6039726604        7.8932598461        7.7688029194
  O         9.6018453787        5.9851539949       10.9624714077
  O         7.8941887440        5.9145352992        8.8213188383
  O         8.7863014732        4.1704569265       13.2226970317
  H         7.4099359931        6.1863518805       11.3182790756
  H         6.9765964099        7.0538617998       12.8078730932
  H         4.4048224775        8.4464847053       10.1877172248
  H         4.0814431145        7.4079967090       12.9919394817
  H         3.2891775095        6.7477092280       11.5596907632
  H         5.2772681819        5.3197900501       12.8392284205
  H         5.2190715307        5.2849131425       11.0660403562
  H         7.7715583509       13.1714597029       11.1013587827
  H         8.3003032428       12.1800145146       12.4761904175
  H        10.1007207188       13.7045462265       10.5403117758
  H        10.2356323299       13.4923124630       12.3163352733
  H        11.7607638112       11.9539564165       10.6161638087
  H        11.0045964655       11.1824656712       12.0363035887
  H        10.0106416676       11.3639662510        9.1265147198
  H         7.9516703952       11.4684209683        9.7300501204
  H         6.4900246282        7.5742566148        9.9741945595
  H         8.0611335675        9.1441228952       14.1568356438
  H         8.9396649600        8.3668653052       13.2535449286
  H         6.9601734266        8.2567997113       16.1788378239
  H         6.7769553578        9.8151156891       15.9561692793
  H         6.9827684415        6.0613227987       17.7144322169
  H         6.3319132581        5.7036877769       16.3599602557
  H        12.7897431961        6.6072838545       11.0787842999
  H        11.9588585984        7.8223702242       10.7987135656
  H         2.6497807952       10.4280121328        9.7194211171
  H         2.3796559477       11.9213679023        9.3724700961
  H        11.3601866509        7.1805782149       13.5583370625
  H         5.2859570868       11.1687175214       16.6667794589
  H         6.2401731421       12.1172092160       17.3066253573
  H         2.0964896522       11.1789441788       12.8150106225
  H         1.8193124708       12.6727549043       13.0114082932
  H        13.2115555746       10.2356545226        9.1819806893
  H        14.7290473814       10.3304151942        8.8975259862
  H         3.4527633873       10.4544754826       17.2926828415
  H         4.1425159940        9.3933368322       17.0384882265
  H         9.0972064844       11.1201472967       14.5996377218
  H         8.3671637943       12.2460727732       15.3562622428
  H         6.5133358714        3.0282595816       14.8745525902
  H         7.3388893438        4.1129423393       14.1604889761
  H         3.1219152021        6.8154871679       16.7952445548
  H         4.1667745109        6.9734187915       15.5287060882
  H         0.3222624521        8.1763590699       12.2166351679
  H         5.2417343150       12.1270382874       11.4073440196
  H         4.2175420860       12.7087045163       10.3678712547
  H         7.3017244926       15.1954913771        9.9761902619
  H         6.0376213712       14.2538441867       10.1535336033
  H         6.8070360712       13.7046621104        8.1938303316
  H         6.4188027022       12.9326761600        6.8662493734
  H         3.3134071330       15.8189954202       11.6110264019
  H         3.8650337510       14.3676866093       11.7230999093
  H         9.9046646186       11.3620922846        6.8632180193
  H         8.8478167462       12.4904918767        7.1003130009
  H        10.9470389767        9.1364811817        6.4935591379
  H        10.6777537574       10.1506508045        5.2949517130
  H        12.8977429159        8.5258402359        7.6924590845
  H        11.5040927500        8.2273213264        8.1755694318
  H         0.9113765861       13.0976344301       10.2333730032
  H         2.1148317249       14.0095427721       10.7335606156
  H        -0.0854334679       12.1215896858       11.6555596132
  H        -1.3044200084       11.8636035496       10.8508333281
  H         9.5165768179        6.9902559548       10.8502759657
  H        10.5633822353        5.8396040783       10.9203327962
  H         8.1657991735        6.2664682291        7.9545071391
  H         8.7029510013        5.8946265716        9.3706056137
  H         1.2108010191        7.3623952584        8.5038457061
  H         1.5197047943        8.8205758468        8.0055820655
  H         4.7034288766       11.2878732167       23.0544805442
  H         4.3085148696       10.7771899230        8.4322573339
  H         5.7398856257       11.3521815409        8.2320974871
  H         9.0057850983        4.9003095371       12.5923733456
  H         9.3113719648        3.4069222901       12.9168057788
  H        10.2474322807        6.3716710195       14.2429129660
  H        -4.6437772401        8.2079658741       12.4531761664
  H         0.8265034922        8.2902493630       14.8238056700
     120
 i =       65, time =      130.000, E =      -697.3311401985
  C         4.8903269301        8.2471878679       11.1595397047
  N         6.3254929086        7.8928877134       10.9290013669
  C         6.6167969100        6.7253034096       11.8165899124
  C         5.3304936860        5.9465846444       11.9329155294
  C         4.2780633206        7.0698830184       11.9380635553
 Cu         7.5274699550        9.5473188438       11.2442021476
  O         8.6239586814        9.2429653423       13.3471472430
  C         4.7038618477        9.5858813111       11.9651358068
  O         5.7461946457       10.4198789562       11.8880722993
  N         8.4750965743       11.2435743169       10.5835744397
  C         8.5267851850       12.4670765542       11.4412841171
  C         9.9695287623       12.9983008161       11.3749065527
  C        10.8030789103       11.7388466332       11.1038950080
  C         9.8772812339       10.9327157261       10.1473536086
  C        10.1754961246        9.4823175885       10.1319854530
  O        11.3654204263        9.0858945474        9.8726638086
  O         9.2107512149        8.6869639748       10.5201789878
  O         3.6680925416        9.9158044161       12.4641217945
  O         7.1838044737        9.0132548408       15.5764369943
  O         6.7092114551        6.4957232564       16.8265856372
  O        14.0537345024        9.7545989011        9.2711862041
  O         2.7585969594       11.0817481806        8.9939175254
  O        10.4199546712        7.0522345888       13.5825913883
  O         1.4166085116       11.8231165938       12.7320955151
  O         6.1042770843       11.6680112007       16.4642787576
  O        12.6234412840        7.4555774877       11.5264337995
  O         6.5400767196        4.0441025391       14.7231538206
  O         9.1297363577       12.0937911824       14.7472124744
  O         4.1276304275       10.1450483258       17.5205621278
  O         3.4571647121        7.6034060179       15.9350870567
  O         1.2830321687        8.6140033411       13.9955475622
  O         5.2723456489       10.5076848960        8.3314739462
  O         4.9083816137       12.9858166461       11.0002342878
  O         6.5078031466       14.8673893541        9.5136759811
  O         6.9434857368       12.8444862485        7.6856901192
  O         3.1005098311       14.9284069988       11.9807031385
  O         9.7702511718       12.2528238705        7.2608073480
  O        10.2664964741        9.7705035921        6.1608528962
  O        12.1047169779        8.0713544945        7.4077954647
  O         1.7811788290       13.4626845140        9.9702233569
  O        -0.6349955821       12.5533841690       10.9904146249
  O        -0.1581281431        5.8929998290        9.4282091489
  O         1.5796382583        7.8931876415        7.7520334636
  O         9.5919897969        5.9797903309       10.9671461391
  O         7.8838524606        5.9146412969        8.8311596417
  O         8.8000767080        4.1726743784       13.2203182535
  H         7.4216712609        6.1801263619       11.3243458655
  H         6.9694911595        7.0643376912       12.7927407174
  H         4.4258751174        8.4435938265       10.1860272994
  H         4.0398743882        7.4091777676       12.9654453117
  H         3.2844530385        6.7774859706       11.5597636162
  H         5.2530087977        5.3306192891       12.8395109632
  H         5.2087762430        5.2829986356       11.0653626369
  H         7.7768793824       13.1787481590       11.0768447812
  H         8.2876391887       12.1893589533       12.4739400462
  H        10.1007854899       13.7088395148       10.5444137454
  H        10.2343057051       13.4889625957       12.3199360524
  H        11.7612006328       11.9589888721       10.6162510696
  H        11.0065949651       11.1850082010       12.0339613681
  H         9.9961181639       11.3490860385        9.1220226423
  H         7.9559065638       11.4669598559        9.7217365619
  H         6.4710863228        7.5828934310        9.9535677519
  H         8.0671162172        9.1720304851       14.1723248709
  H         8.9893432195        8.3215664903       13.2531456970
  H         6.9687279462        8.2317251797       16.1659834387
  H         6.7609678566        9.8261255558       15.9340900442
  H         6.8970552802        6.0829314969       17.6820026739
  H         6.4076555122        5.6406700265       16.3473218135
  H        12.7635101586        6.4451996053       11.1136579792
  H        11.9099701305        7.7609476761       10.8336596060
  H         2.6509131409       10.4430603541        9.7299671643
  H         2.4022697272       11.9437046742        9.3720856922
  H        11.3904037431        7.1639362162       13.6158511683
  H         5.2732982615       11.2049342066       16.6819865971
  H         6.2531180920       12.0911813002       17.3241706821
  H         2.1136337669       11.0872352714       12.8105344949
  H         1.8508670117       12.6291385544       12.9962604383
  H        13.2436134178       10.2788269091        9.2067876593
  H        14.7626953089       10.3424210032        8.8944412092
  H         2.5199803918       10.8464821507       17.0993150047
  H         4.2249599579        9.3310671777       17.0382814149
  H         9.1083102418       11.1280032003       14.6590729706
  H         8.3687994528       12.2718746415       15.3311883196
  H         6.4584427746        3.1144304776       14.9304988688
  H         7.3092109433        4.1579633532       14.1348995070
  H         3.1365903128        6.7144955019       17.0028489065
  H         4.2086188578        7.0457327293       15.5490070653
  H        -0.2658134076        7.9803005448       11.3168038747
  H         5.2392114641       12.1303343148       11.4161031824
  H         4.2115751700       12.6934304055       10.3725774056
  H         7.2787883336       15.1935156651        9.9772216288
  H         6.0385558045       14.2485858089       10.1495790282
  H         6.8057120741       13.6933425697        8.1784225827
  H         6.4283621217       12.9303196963        6.8605659322
  H         3.2889840592       15.7891615501       11.6038441222
  H         3.8590475448       14.3525284842       11.7035039595
  H         9.9211287951       11.3331820949        6.8453835292
  H         8.8356740140       12.4900723433        7.0961736255
  H        10.9748433694        9.1417511828        6.4615505583
  H        10.6257452545       10.1409428998        5.3554570227
  H        12.9193497472        8.5216628944        7.6923012216
  H        11.5706879540        8.2026905496        8.1504276319
  H         0.9214949414       13.0858609905       10.2476118845
  H         2.1052641079       14.0014922885       10.7347403597
  H        -0.0883913622       12.1249041908       11.6640853861
  H        -1.2426125711       11.8186768415       10.8338495242
  H         9.5292182224        6.9884140017       10.8502919827
  H        10.5460583818        5.8003554355       10.9175014037
  H         8.1448738288        6.2913205794        7.9713915709
  H         8.6773215287        5.9082754943        9.3832186459
  H         1.1235003361        7.3565350508        8.4319563055
  H         1.4769543260        8.8277900166        8.0029687333
  H         5.1656079131       11.9478496965       24.5102793708
  H         4.3228271916       10.7939670049        8.4419556139
  H         5.7567127402       11.3357256963        8.2167312758
  H         9.0372661597        4.9051386850       12.6022134105
  H         9.2918652877        3.4158152253       12.8851331363
  H        10.1936009832        6.4504469967       14.2828277153
  H        -4.6597954906        8.0586063813       12.4161828336
  H         1.1041834909        8.3655452418       14.9320369616
     120
 i =       66, time =      132.000, E =      -697.2952171169
  C         4.8927442954        8.2431190979       11.1639870255
  N         6.3238094169        7.8894184819       10.9200361313
  C         6.6179815148        6.7157093885       11.8079777297
  C         5.3157533513        5.9479861222       11.9302228423
  C         4.2806833902        7.0675953618       11.9224180184
 Cu         7.5240174483        9.5463759431       11.2471964079
  O         8.6255252057        9.2462395297       13.3561041726
  C         4.7127507663        9.5698879594       11.9543028393
  O         5.7412121430       10.4249837621       11.8849216313
  N         8.4744329492       11.2514008187       10.5826190653
  C         8.5267676926       12.4790606096       11.4452003179
  C         9.9679604835       12.9998321848       11.3775876200
  C        10.8021389726       11.7431084964       11.1018208561
  C         9.8840509894       10.9342597052       10.1487744626
  C        10.1945365548        9.4830167726       10.1408377202
  O        11.3683222622        9.0884411025        9.8790283467
  O         9.2167075434        8.6848607546       10.5241520342
  O         3.6747893046        9.9246556053       12.4712318897
  O         7.1845096606        9.0171633215       15.5806688797
  O         6.7189226527        6.4912764747       16.8352696947
  O        14.0585134986        9.7550621646        9.2667162183
  O         2.7659646246       11.0914690624        8.9837045248
  O        10.4261081383        7.0429727426       13.5882837999
  O         1.4182353725       11.8286635112       12.7265759134
  O         6.1111795800       11.6653254896       16.4760950381
  O        12.6146677372        7.4877539946       11.4964995965
  O         6.5486568857        4.0419171245       14.7161267959
  O         9.1294509803       12.0984887910       14.7467565251
  O         4.1699692416       10.1399801135       17.5419035028
  O         3.4500246785        7.5866849194       15.9567812573
  O         1.3188899866        8.6489825020       14.0671613947
  O         5.2899942039       10.5001531066        8.3213522365
  O         4.9128815235       12.9777496470       10.9945182569
  O         6.5063391217       14.8661200151        9.5133226170
  O         6.9435583258       12.8492708778        7.6839451794
  O         3.1030205115       14.9134027789       11.9856907373
  O         9.7660378813       12.2446730066        7.2635654643
  O        10.2721998156        9.7770621936        6.1503845409
  O        12.1090850147        8.0733389958        7.4080187818
  O         1.7866522363       13.4480487115        9.9667505620
  O        -0.6369271324       12.5487945885       10.9978716756
  O        -0.2120322032        5.8524697587        9.3063648355
  O         1.5559162826        7.8932616389        7.7347830451
  O         9.5828705665        5.9756616050       10.9709271490
  O         7.8712551294        5.9147453406        8.8390627032
  O         8.8147756453        4.1766725943       13.2179249393
  H         7.4339515617        6.1654095682       11.3369078249
  H         6.9619058766        7.0853385309       12.7851733063
  H         4.4427524047        8.4360654203       10.1804786569
  H         4.0062823795        7.4071795786       12.9335035591
  H         3.2896121847        6.8039845370       11.5521499313
  H         5.2363052354        5.3416414724       12.8381976064
  H         5.1968858956        5.2817525327       11.0619510414
  H         7.7834587843       13.1861852451       11.0569856087
  H         8.2728470914       12.1996892367       12.4731949329
  H        10.0999404395       13.7132618195       10.5492475260
  H        10.2357216592       13.4861191928       12.3224258863
  H        11.7612835643       11.9638626468       10.6184470691
  H        11.0047925918       11.1874070314       12.0301088110
  H         9.9852384241       11.3315445235        9.1211925365
  H         7.9605617341       11.4651396990        9.7206106458
  H         6.4514743910        7.5932296607        9.9394191623
  H         8.0641582003        9.1979636645       14.1908126189
  H         9.0417572583        8.3122773447       13.2600228847
  H         6.9836939012        8.2351660503       16.1322958206
  H         6.7467074361        9.8361631452       15.9178563271
  H         6.8205027775        6.1199508362       17.6717822440
  H         6.5068567041        5.6376732482       16.3369541874
  H        12.7473627512        6.3438562350       11.2270592323
  H        11.8773234482        7.7539367277       10.8607207847
  H         2.6501267278       10.4633003216        9.7356105814
  H         2.4263395184       11.9689149132        9.3665635036
  H        11.4055560619        7.1385095672       13.6912243731
  H         5.2186098247       11.2148200581       16.7002068853
  H         6.2807618883       12.0719560185       17.3456991417
  H         2.0921298275       11.0322757963       12.8051650794
  H         1.9047050285       12.6164255874       12.9927270749
  H        13.2603906319       10.3285016613        9.2357884094
  H        14.7708713576       10.3291174123        8.9028949059
  H         1.7118692010       11.1689496363       16.9267239507
  H         4.2772876166        9.2051542742       16.9878146756
  H         9.1217544245       11.1242885148       14.7128134491
  H         8.3688914259       12.2973258688       15.3039393125
  H         6.4065377777        3.1734164112       14.9872904271
  H         7.2962852500        4.1903298718       14.1008640394
  H         3.2016163899        6.7450348260       17.0522842372
  H         4.2120800124        7.1451901961       15.5894985600
  H        -0.8488026852        7.7577867831       10.4025463227
  H         5.2312998075       12.1371893698       11.4257527000
  H         4.2111259394       12.6768149352       10.3828221179
  H         7.2796692745       15.2030420589        9.9936220608
  H         6.0448479978       14.2541767003       10.1342296439
  H         6.8000530593       13.6960008026        8.1782292407
  H         6.4390375134       12.9337573506        6.8478440997
  H         3.2686476140       15.7860891231       11.5866721197
  H         3.8520569819       14.3397944595       11.6946313333
  H         9.9255219354       11.3431075083        6.8475627521
  H         8.8252094411       12.4835724151        7.0958948453
  H        11.0051502038        9.1473227300        6.4358351410
  H        10.5835396807       10.1408972010        5.3830824215
  H        12.9585063113        8.5190533555        7.6910598375
  H        11.5685512641        8.1913314256        8.2251937183
  H         0.9124879415       13.0776342092       10.2656426494
  H         2.0916765881       13.9918347245       10.7335823724
  H        -0.0504397818       12.1257462249       11.7122324518
  H        -1.2015650659       11.7698201377       10.7984639710
  H         9.5391362924        6.9725369330       10.8562537001
  H        10.5282742265        5.7551089349       10.9133656118
  H         8.1242403949        6.3131104986        7.9941287428
  H         8.6726197738        5.9171091164        9.4077244501
  H         1.0226930599        7.3458025613        8.3675014373
  H         1.4304952149        8.8283920537        8.0045440529
  H         5.6007501331       12.6301145394       25.9260584603
  H         4.3151019595       10.8039853182        8.4734396452
  H         5.8366729962       11.3579222296        8.2327064645
  H         9.0639277992        4.9054870333       12.6088812168
  H         9.2776160059        3.4077336513       12.8490681569
  H        10.1328094048        6.4972056279       14.3625359327
  H        -4.6407793964        7.8348265193       12.3217363194
  H         1.3828456818        8.4383801148       15.0286795858
