     312
 i =       0, E =    -5481.0782000693
  C         5.1020000000       13.2989000000        2.9050000000
  C         5.7739000000       14.5243000000        2.9031000000
  C         7.0300000000       14.6513000000        3.5035000000
  C         7.6196000000       13.5359000000        4.1143000000
  C         6.9672000000       12.3006000000        4.1219000000
  C         5.7185000000       12.1906000000        3.4960000000
  H         5.3164000000       15.3701000000        2.3898000000
  H         7.4316000000       11.4243000000        4.5746000000
  H         5.2569000000       11.2104000000        3.3769000000
  H         7.5520000000       15.6090000000        3.5202000000
  H         4.1432000000       13.1807000000        2.4002000000
  H         8.5965000000       13.6938000000        4.5713000000
 Ca         4.0927000000       -0.0109000000       -0.0484000000
 Ca        -0.0119000000        0.0053000000       -0.0543000000
  C        -1.9956000000       -2.5717000000        0.0198000000
  C         2.1111000000       -2.5368000000        0.0198000000
  O        -2.8254000000       -3.2161000000       -0.7781000000
  O         2.0921000000       -3.8544000000        0.0087000000
  O        -1.1879000000       -3.2182000000        0.7743000000
  O         2.9196000000       -1.8946000000        0.7743000000
  O        -2.0151000000       -1.2507000000        0.0072000000
  O         1.2762000000       -1.8977000000       -0.7781000000
 Ca        12.2990000000       -0.0110000000       -0.0484000000
 Ca         8.1939000000        0.0053000000       -0.0542000000
  C         6.2104000000       -2.5717000000        0.0198000000
  C        10.3171000000       -2.5369000000        0.0199000000
  O         5.3805000000       -3.2162000000       -0.7781000000
  O        10.2981000000       -3.8544000000        0.0089000000
  O         7.0181000000       -3.2182000000        0.7742000000
  O        11.1256000000       -1.8946000000        0.7743000000
  O         6.1908000000       -1.2507000000        0.0072000000
  O         9.4823000000       -1.8977000000       -0.7781000000
 Ca         4.0799000000        5.0373000000       -0.0505000000
 Ca        -0.0192000000        5.0742000000       -0.0328000000
  C        -2.0190000000        2.5316000000        0.0489000000
  C         2.0818000000        2.5427000000        0.0193000000
  O        -2.8289000000        1.8954000000       -0.7768000000
  O         2.0093000000        1.2293000000        0.0013000000
  O        -1.1842000000        1.8933000000        0.7759000000
  O         2.9197000000        3.1369000000        0.7767000000
  O        -2.0875000000        3.8462000000        0.0962000000
  O         1.2765000000        3.2218000000       -0.7765000000
 Ca        12.2875000000        5.0365000000       -0.0507000000
 Ca         8.1865000000        5.0742000000       -0.0325000000
  C         6.1862000000        2.5319000000        0.0495000000
  C        10.2878000000        2.5427000000        0.0193000000
  O         5.3769000000        1.8955000000       -0.7766000000
  O        10.2153000000        1.2293000000        0.0013000000
  O         7.0215000000        1.8934000000        0.7759000000
  O        11.1258000000        3.1369000000        0.7767000000
  O         6.1175000000        3.8466000000        0.0971000000
  O         9.4825000000        3.2219000000       -0.7765000000
 Ca         4.1215000000       10.0796000000       -0.0609000000
 Ca         0.0152000000       10.1332000000       -0.0555000000
  C        -1.9939000000        7.5703000000        0.0202000000
  C         2.0982000000        7.6097000000        0.0301000000
  O        -2.8266000000        6.9279000000       -0.7769000000
  O         2.0556000000        6.2941000000        0.0356000000
  O        -1.1859000000        6.9268000000        0.7755000000
  O         2.9163000000        8.2500000000        0.7754000000
  O        -2.0108000000        8.8893000000        0.0079000000
  O         1.2758000000        8.2502000000       -0.7792000000
 Ca        12.3279000000       10.0795000000       -0.0608000000
 Ca         8.2215000000       10.1332000000       -0.0555000000
  C         6.2120000000        7.5703000000        0.0202000000
  C        10.3053000000        7.6095000000        0.0297000000
  O         5.3793000000        6.9278000000       -0.7768000000
  O        10.2655000000        6.2938000000        0.0340000000
  O         7.0201000000        6.9268000000        0.7755000000
  O        11.1225000000        8.2502000000        0.7755000000
  O         6.1951000000        8.8893000000        0.0079000000
  O         9.4819000000        8.2499000000       -0.7790000000
 Ca         4.0926000000       15.1661000000       -0.0484000000
 Ca        -0.0118000000       15.1822000000       -0.0542000000
  C        -1.9956000000       12.6053000000        0.0197000000
  C         2.1110000000       12.6399000000        0.0198000000
  O        -2.8254000000       11.9610000000       -0.7782000000
  O         2.0921000000       11.3223000000        0.0087000000
  O        -1.1878000000       11.9588000000        0.7741000000
  O         2.9196000000       13.2822000000        0.7743000000
  O        -2.0148000000       13.9263000000        0.0072000000
  O         1.2763000000       13.2790000000       -0.7781000000
 Ca        12.2989000000       15.1661000000       -0.0483000000
 Ca         8.1940000000       15.1824000000       -0.0541000000
  C         6.2103000000       12.6053000000        0.0197000000
  C        10.3171000000       12.6398000000        0.0199000000
  O         5.3805000000       11.9609000000       -0.7782000000
  O        10.2982000000       11.3222000000        0.0089000000
  O         7.0181000000       11.9588000000        0.7740000000
  O        11.1256000000       13.2822000000        0.7743000000
  O         6.1911000000       13.9262000000        0.0073000000
  O         9.4823000000       13.2790000000       -0.7780000000
 Ca         4.0803000000       20.2140000000       -0.0504000000
 Ca        -0.0189000000       20.2513000000       -0.0327000000
  C        -2.0188000000       17.7083000000        0.0488000000
  C         2.0818000000       17.7196000000        0.0194000000
  O        -2.8289000000       17.0724000000       -0.7768000000
  O         2.0094000000       16.4061000000        0.0014000000
  O        -1.1841000000       17.0702000000        0.7759000000
  O         2.9197000000       18.3139000000        0.7767000000
  O        -2.0873000000       19.0227000000        0.0961000000
  O         1.2765000000       18.3986000000       -0.7765000000
 Ca        12.2878000000       20.2132000000       -0.0507000000
 Ca         8.1867000000       20.2513000000       -0.0324000000
  C         6.1862000000       17.7086000000        0.0495000000
  C        10.2878000000       17.7196000000        0.0194000000
  O         5.3769000000       17.0725000000       -0.7767000000
  O        10.2154000000       16.4061000000        0.0014000000
  O         7.0216000000       17.0703000000        0.7760000000
  O        11.1258000000       18.3139000000        0.7767000000
  O         6.1176000000       19.0230000000        0.0971000000
  O         9.4825000000       18.3986000000       -0.7764000000
 Ca         1.0131000000       -2.5329000000       -3.0607000000
 Ca        -3.0994000000       -2.5311000000       -3.0628000000
  C         3.0372000000       -0.0027000000       -3.0659000000
  C        -1.0596000000        0.0033000000       -3.0688000000
  O         2.2802000000       -0.6590000000       -3.8981000000
  O        -1.0809000000       -1.2947000000       -3.0360000000
  O         3.8254000000       -0.6596000000       -2.2586000000
  O        -0.2752000000        0.6613000000       -2.2609000000
  O         3.0137000000        1.2955000000       -3.0327000000
  O        -1.8222000000        0.6584000000       -3.8992000000
 Ca         9.2192000000       -2.5329000000       -3.0607000000
 Ca         5.1065000000       -2.5311000000       -3.0629000000
  C        11.2433000000       -0.0027000000       -3.0659000000
  C         7.1463000000        0.0032000000       -3.0688000000
  O        10.4862000000       -0.6590000000       -3.8981000000
  O         7.1250000000       -1.2947000000       -3.0360000000
  O        12.0314000000       -0.6596000000       -2.2586000000
  O         7.9308000000        0.6613000000       -2.2609000000
  O        11.2198000000        1.2954000000       -3.0327000000
  O         6.3838000000        0.6584000000       -3.8992000000
 Ca         0.9916000000        2.5541000000       -3.0541000000
 Ca        -3.1128000000        2.5053000000       -3.0700000000
  C         3.0683000000        5.0605000000       -3.0661000000
  C        -1.0633000000        5.0445000000       -3.0662000000
  O         2.2766000000        4.4527000000       -3.9001000000
  O        -1.0883000000        3.7495000000       -3.0312000000
  O         3.8256000000        4.3675000000       -2.2617000000
  O        -0.2740000000        5.6954000000       -2.2588000000
  O         3.0962000000        6.3554000000       -3.0270000000
  O        -1.8230000000        5.6922000000       -3.9000000000
 Ca         9.1976000000        2.5541000000       -3.0541000000
 Ca         5.0929000000        2.5051000000       -3.0700000000
  C        11.2744000000        5.0605000000       -3.0661000000
  C         7.1426000000        5.0445000000       -3.0661000000
  O        10.4826000000        4.4527000000       -3.9001000000
  O         7.1176000000        3.7494000000       -3.0311000000
  O        12.0316000000        4.3675000000       -2.2617000000
  O         7.9320000000        5.6953000000       -2.2587000000
  O        11.3022000000        6.3554000000       -3.0271000000
  O         6.3830000000        5.6922000000       -3.9000000000
 Ca         1.0119000000        7.5907000000       -3.0559000000
 Ca        -3.0806000000        7.5724000000       -3.0682000000
  C         3.0688000000       10.0925000000       -3.0662000000
  C        -1.0617000000       10.1424000000       -3.0677000000
  O         2.2767000000        9.4833000000       -3.9005000000
  O        -1.0831000000        8.8427000000       -3.0340000000
  O         3.8249000000        9.3980000000       -2.2625000000
  O        -0.2765000000       10.8035000000       -2.2614000000
  O         3.0967000000       11.3865000000       -3.0275000000
  O        -1.8205000000       10.8008000000       -3.8980000000
 Ca         9.2180000000        7.5907000000       -3.0558000000
 Ca         5.1252000000        7.5724000000       -3.0682000000
  C        11.2749000000       10.0925000000       -3.0662000000
  C         7.1442000000       10.1424000000       -3.0677000000
  O        10.4828000000        9.4834000000       -3.9005000000
  O         7.1229000000        8.8427000000       -3.0340000000
  O        12.0310000000        9.3980000000       -2.2625000000
  O         7.9295000000       10.8034000000       -2.2614000000
  O        11.3028000000       11.3865000000       -3.0275000000
  O         6.3855000000       10.8008000000       -3.8980000000
 Ca         1.0131000000       12.6441000000       -3.0607000000
 Ca        -3.0995000000       12.6458000000       -3.0629000000
  C         3.0372000000       15.1741000000       -3.0659000000
  C        -1.0597000000       15.1798000000       -3.0687000000
  O         2.2802000000       14.5180000000       -3.8982000000
  O        -1.0811000000       13.8817000000       -3.0358000000
  O         3.8254000000       14.5174000000       -2.2585000000
  O        -0.2752000000       15.8379000000       -2.2609000000
  O         3.0137000000       16.4721000000       -3.0327000000
  O        -1.8222000000       15.8350000000       -3.8991000000
 Ca         9.2191000000       12.6441000000       -3.0606000000
 Ca         5.1064000000       12.6458000000       -3.0629000000
  C        11.2433000000       15.1741000000       -3.0659000000
  C         7.1462000000       15.1798000000       -3.0687000000
  O        10.4862000000       14.5180000000       -3.8982000000
  O         7.1248000000       13.8817000000       -3.0358000000
  O        12.0315000000       14.5174000000       -2.2585000000
  O         7.9308000000       15.8379000000       -2.2609000000
  O        11.2198000000       16.4721000000       -3.0327000000
  O         6.3838000000       15.8350000000       -3.8991000000
 Ca         0.9918000000       17.7307000000       -3.0541000000
 Ca        -3.1130000000       17.6820000000       -3.0701000000
  C         3.0683000000       20.2373000000       -3.0661000000
  C        -1.0633000000       20.2206000000       -3.0662000000
  O         2.2765000000       19.6297000000       -3.9001000000
  O        -1.0882000000       18.9251000000       -3.0313000000
  O         3.8256000000       19.5442000000       -2.2616000000
  O        -0.2741000000       20.8720000000       -2.2588000000
  O         3.0962000000       21.5322000000       -3.0270000000
  O        -1.8229000000       20.8689000000       -3.8999000000
 Ca         9.1978000000       17.7308000000       -3.0541000000
 Ca         5.0928000000       17.6819000000       -3.0700000000
  C        11.2744000000       20.2374000000       -3.0661000000
  C         7.1426000000       20.2206000000       -3.0661000000
  O        10.4826000000       19.6297000000       -3.9001000000
  O         7.1177000000       18.9252000000       -3.0312000000
  O        12.0316000000       19.5442000000       -2.2617000000
  O         7.9319000000       20.8720000000       -2.2587000000
  O        11.3022000000       21.5322000000       -3.0271000000
  O         6.3831000000       20.8689000000       -3.8999000000
 Ca        -2.1171000000        0.0027000000       -6.1496000000
 Ca         1.9851000000       -0.0061000000       -6.1453000000
  C        -0.0720000000       -2.5215000000       -6.1509000000
  C        -4.1707000000       -2.5273000000       -6.1520000000
  O        -0.8735000000       -3.1714000000       -6.9418000000
  O        -4.1541000000       -3.8235000000       -6.1341000000
  O         0.7284000000       -3.1780000000       -5.3597000000
  O        -3.3819000000       -1.8598000000       -5.3702000000
  O        -0.0747000000       -1.2184000000       -6.1562000000
  O        -4.9782000000       -1.8985000000       -6.9482000000
 Ca         6.0889000000        0.0027000000       -6.1496000000
 Ca        10.1911000000       -0.0061000000       -6.1453000000
  C         8.1340000000       -2.5215000000       -6.1509000000
  C         4.0353000000       -2.5273000000       -6.1520000000
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  O         4.0519000000       -3.8235000000       -6.1341000000
  O         8.9344000000       -3.1780000000       -5.3597000000
  O         4.8241000000       -1.8598000000       -5.3702000000
  O         8.1313000000       -1.2184000000       -6.1562000000
  O         3.2278000000       -1.8985000000       -6.9482000000
 Ca        -2.1171000000        5.0617000000       -6.1496000000
 Ca         1.9851000000        5.0529000000       -6.1453000000
  C        -0.0720000000        2.5375000000       -6.1509000000
  C        -4.1707000000        2.5317000000       -6.1520000000
  O        -0.8735000000        1.8876000000       -6.9418000000
  O        -4.1541000000        1.2355000000       -6.1341000000
  O         0.7284000000        1.8810000000       -5.3597000000
  O        -3.3819000000        3.1992000000       -5.3702000000
  O        -0.0747000000        3.8406000000       -6.1562000000
  O        -4.9782000000        3.1605000000       -6.9482000000
 Ca         6.0889000000        5.0617000000       -6.1496000000
 Ca        10.1911000000        5.0529000000       -6.1453000000
  C         8.1340000000        2.5375000000       -6.1509000000
  C         4.0353000000        2.5317000000       -6.1520000000
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  O         8.9344000000        1.8810000000       -5.3597000000
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  O         8.1313000000        3.8406000000       -6.1562000000
  O         3.2278000000        3.1605000000       -6.9482000000
 Ca        -2.1171000000       10.1207000000       -6.1496000000
 Ca         1.9851000000       10.1119000000       -6.1453000000
  C        -0.0720000000        7.5965000000       -6.1509000000
  C        -4.1707000000        7.5907000000       -6.1520000000
  O        -0.8735000000        6.9466000000       -6.9418000000
  O        -4.1541000000        6.2945000000       -6.1341000000
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  O        -3.3819000000        8.2582000000       -5.3702000000
  O        -0.0747000000        8.8996000000       -6.1562000000
  O        -4.9782000000        8.2195000000       -6.9482000000
 Ca         6.0889000000       10.1207000000       -6.1496000000
 Ca        10.1911000000       10.1119000000       -6.1453000000
  C         8.1340000000        7.5965000000       -6.1509000000
  C         4.0353000000        7.5907000000       -6.1520000000
  O         7.3325000000        6.9466000000       -6.9418000000
  O         4.0519000000        6.2945000000       -6.1341000000
  O         8.9344000000        6.9400000000       -5.3597000000
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 Ca        -2.1171000000       15.1797000000       -6.1496000000
 Ca         1.9851000000       15.1709000000       -6.1453000000
  C        -0.0720000000       12.6555000000       -6.1509000000
  C        -4.1707000000       12.6497000000       -6.1520000000
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  O        -4.1541000000       11.3535000000       -6.1341000000
  O         0.7284000000       11.9990000000       -5.3597000000
  O        -3.3819000000       13.3172000000       -5.3702000000
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  O        -4.9782000000       13.2785000000       -6.9482000000
 Ca         6.0889000000       15.1797000000       -6.1496000000
 Ca        10.1911000000       15.1709000000       -6.1453000000
  C         8.1340000000       12.6555000000       -6.1509000000
  C         4.0353000000       12.6497000000       -6.1520000000
  O         7.3325000000       12.0056000000       -6.9418000000
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  O         4.8241000000       13.3172000000       -5.3702000000
  O         8.1313000000       13.9586000000       -6.1562000000
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 Ca        -2.1171000000       20.2387000000       -6.1496000000
 Ca         1.9851000000       20.2299000000       -6.1453000000
  C        -0.0720000000       17.7145000000       -6.1509000000
  C        -4.1707000000       17.7087000000       -6.1520000000
  O        -0.8735000000       17.0646000000       -6.9418000000
  O        -4.1541000000       16.4125000000       -6.1341000000
  O         0.7284000000       17.0580000000       -5.3597000000
  O        -3.3819000000       18.3762000000       -5.3702000000
  O        -0.0747000000       19.0176000000       -6.1562000000
  O        -4.9782000000       18.3375000000       -6.9482000000
 Ca         6.0889000000       20.2387000000       -6.1496000000
 Ca        10.1911000000       20.2299000000       -6.1453000000
  C         8.1340000000       17.7145000000       -6.1509000000
  C         4.0353000000       17.7087000000       -6.1520000000
  O         7.3325000000       17.0646000000       -6.9418000000
  O         4.0519000000       16.4125000000       -6.1341000000
  O         8.9344000000       17.0580000000       -5.3597000000
  O         4.8241000000       18.3762000000       -5.3702000000
  O         8.1313000000       19.0176000000       -6.1562000000
  O         3.2278000000       18.3375000000       -6.9482000000
