$checkdata
 energy xyz 
      0.0577555333021444      0.0576399700000000     25.3632131380996526
  0.1096061900000000E-01 -0.2260842800000000E-01  0.2762483467000000E+01
 -0.4005981250000000E+00  0.1587135473000000E+01  0.3858892272000000E+01
  0.1134495690000000E+00 -0.1794978981000000E+01  0.3009853717000000E+01
  0.6916541040000000E+00  0.1191632058000000E+01 -0.1152955449000000E+01
 -0.3069103500000000E-01 -0.3315428900000000E-01 -0.2629655340000000E+01
 energy xyz 
      0.0787128670974018      0.0788400200000000    -27.9068364254342498
 -0.9563147900000001E-01 -0.6440045300000000E-01  0.2435673526000000E+01
  0.4278341410000000E+00  0.1573365943000000E+01  0.3509694672000000E+01
  0.9411096920000001E+00 -0.8028934580000000E+00  0.3171855737000000E+01
 -0.2782120660000000E+00  0.6978075000000000E-01 -0.7928616469999999E+00
  0.2266791100000000E-01  0.9655746999999999E-02 -0.2363607087000000E+01
 energy xyz 
      0.0366354648280851      0.0366517700000000     -3.5785715954522970
  0.4028944800000000E-01 -0.5419622500000000E-01 -0.2667929502000000E+01
  0.1352972392000000E+01  0.5599743560000000E+00 -0.1663101675000000E+01
 -0.1619079154000000E+01  0.4425800150000000E+00 -0.3047108675000000E+01
  0.3075239400000000E-01 -0.1810229510000000E+00  0.6117988030000000E+00
 -0.2144306100000000E-01  0.2055578000000000E-02  0.2464218925000000E+01
 energy xyz 
      0.0288009240440427      0.0288272200000000     -5.7712952402744193
 -0.3172740600000000E-01 -0.1343123450000000E+00 -0.2572882540000000E+01
  0.1741254171000000E+01  0.7961913400000000E+00 -0.3374257099000000E+01
 -0.1474413746000000E+01  0.1027718339000000E+01 -0.3217814065000000E+01
  0.4305331110000000E+00  0.1461731130000000E+00  0.7324361090000000E+00
 -0.1027934900000000E-01  0.8589757999999999E-02  0.2477615486000000E+01
 energy xyz 
      0.0547310392282476      0.0547803600000000    -10.8246581992658193
 -0.2435450200000000E-01 -0.1108010820000000E+00 -0.2635881521000000E+01
  0.1277427877000000E+01  0.7284478620000000E+00 -0.3299246797000000E+01
 -0.1036872270000000E+01  0.9008234780000000E+00 -0.3183792515000000E+01
  0.2421300750000000E+00 -0.1564333200000000E+00  0.5692459550000000E+00
 -0.5098365000000000E-02  0.1517066800000000E-01  0.2533543039000000E+01
 energy xyz 
      0.0240131922153514      0.0240125500000000      0.1409499775033367
  0.8588439000000000E-02 -0.6701076500000000E-01 -0.2389129787000000E+01
  0.1158970454000000E+01  0.6865132230000000E+00 -0.3376943696000000E+01
 -0.1621235378000000E+01  0.3808868410000000E+00 -0.2470512554000000E+01
  0.3436063840000000E+00 -0.4905309630000000E+00  0.7988263600000000E+00
 -0.9374040000000000E-03  0.2582757100000000E-01  0.2279842107000000E+01
 energy xyz 
      0.0008834502313661      0.0008815600000000      0.4148578322876413
 -0.1978110000000000E-02 -0.1002372480000000E+00 -0.2576031849000000E+01
  0.1436949897000000E+01  0.7160482630000000E+00 -0.3424086297000000E+01
 -0.1480062563000000E+01  0.6921104550000000E+00 -0.3252898790000000E+01
  0.8965338900000000E-01 -0.8356615300000000E-01  0.6972693850000000E+00
 -0.8033140000000000E-03  0.1413939900000000E-01  0.2486638409000000E+01
 energy xyz 
      0.0591149485379436      0.0592639000000000    -32.6910672269241971
  0.3715333300000000E-01 -0.4802382000000000E-01 -0.2328134320000000E+01
  0.6243500150000000E+00  0.1436061440000000E+01 -0.1762589201000000E+01
 -0.1794051147000000E+01 -0.1389842670000000E+00 -0.1688674193000000E+01
  0.1091551719000000E+01 -0.1012022005000000E+01  0.4832846900000000E+00
 -0.2714234000000000E-01  0.2531969700000000E-01  0.2118088383000000E+01
 energy xyz 
      0.0053472293151651      0.0053375500000000      2.1243641277693208
 -0.7183678500000000E-01  0.1054804100000000E-01  0.2564283894000000E+01
  0.4856362150000000E+00  0.1431008651000000E+01  0.3506497182000000E+01
  0.4451784240000000E+00 -0.1531576733000000E+01  0.3654176774000000E+01
  0.6661910600000000E-01 -0.9994687000000000E-02 -0.7255843160000000E+00
  0.7579168000000000E-02 -0.3017185000000000E-02 -0.2500904312000000E+01
 energy xyz 
      0.0244809152415441      0.0245901600000000    -23.9764530912748555
 -0.3298158400000000E-01 -0.3755985800000000E-01  0.2754452667000000E+01
  0.2055313340000000E+00  0.1839232112000000E+01  0.3139702324000000E+01
  0.1855159320000000E+00 -0.7929194210000000E+00  0.4380378837000000E+01
  0.2118589850000000E+00 -0.1168508065000000E+01 -0.1072332665000000E+01
 -0.4211289000000000E-02  0.3811377100000000E-01 -0.2661725494000000E+01
 energy xyz 
      0.0091251953524223      0.0090790700000000     10.1233447197116124
 -0.8004013800000000E-01  0.2933645800000000E-01  0.2416818138000000E+01
  0.5468775030000000E+00  0.1047954833000000E+01  0.3841765664000000E+01
  0.3856688440000000E+00 -0.1677292032000000E+01  0.3214707353000000E+01
  0.3070202230000000E+00  0.3627621660000000E+00 -0.6406789370000000E+00
  0.1641478000000000E-02 -0.1056268200000000E-01 -0.2375693136000000E+01
 energy xyz 
      0.0317804249549185      0.0318474800000000    -14.7168813007832515
 -0.3597516000000000E-01 -0.8082869099999999E-01 -0.2954909510000000E+01
  0.1468379521000000E+01  0.5021350860000000E+00 -0.3685434712000000E+01
 -0.1505631457000000E+01  0.7021930290000000E+00 -0.2247233553000000E+01
  0.7894951680000000E+00  0.3435311090000000E+00  0.1061997829000000E+01
 -0.9613180000000001E-02 -0.1405058400000000E-01  0.2746868922000000E+01
 energy xyz 
      0.0209493833574062      0.0209928600000000     -9.5420201065038945
 -0.4766312000000000E-01  0.6604366000000000E-02  0.2487784326000000E+01
  0.5821407709999999E+00  0.1329111301000000E+01  0.3367986515000000E+01
  0.3445600850000000E+00 -0.1548199414000000E+01  0.3145611060000000E+01
 -0.9418859100000000E+00  0.2441555660000000E+00 -0.7338900490000000E+00
  0.4094485900000000E-01 -0.6891757000000000E-02 -0.2401710025000000E+01
 energy xyz 
      0.0511698068517950      0.0512076200000000     -8.2990267632614430
 -0.7226186900000001E-01  0.1765230100000000E-01  0.2563023571000000E+01
  0.5555324370000000E+00  0.1764339999000000E+01  0.3181349527000000E+01
  0.4705179890000000E+00 -0.2037773935000000E+01  0.3163573173000000E+01
 -0.1104216600000000E-01  0.5782263400000000E-01 -0.7453843650000000E+00
  0.7004753000000000E-02 -0.3426760000000000E-02 -0.2455513655000000E+01
 energy xyz 
      0.0509710773732697      0.0508549200000000     25.4935966793326578
 -0.2912900400000000E-01  0.1263653000000000E-02  0.2493067010000000E+01
  0.2367783860000000E+00  0.1976231640000000E+01  0.2840720073000000E+01
  0.2716906310000000E+00 -0.1847636487000000E+01  0.3144928245000000E+01
 -0.2859001680000000E+00 -0.1223353790000000E+00 -0.6874778680000000E+00
  0.1272267700000000E-01 -0.1396284000000000E-02 -0.2380611372000000E+01
 energy xyz 
      0.0046767486253559      0.0046933300000000     -3.6391910876354103
 -0.3670385000000000E-02 -0.1106828340000000E+00 -0.2456462682000000E+01
  0.1522526821000000E+01  0.6628576800000000E+00 -0.3060218975000000E+01
 -0.1390317161000000E+01  0.7409893510000000E+00 -0.3424604581000000E+01
  0.4145133900000000E-01  0.3511321410000000E+00  0.6997902630000000E+00
 -0.6122405000000000E-02  0.1023890000000000E-03  0.2375615229000000E+01
 energy xyz 
      0.0061179917800963      0.0061357900000000     -3.9062577524165416
 -0.4431259700000000E-01 -0.8189441000000000E-02  0.2386434155000000E+01
  0.3953933810000000E+00  0.1569955461000000E+01  0.3249693013000000E+01
  0.3349328850000000E+00 -0.1490129277000000E+01  0.3411295621000000E+01
 -0.4934341450000000E+00  0.2482878210000000E+00 -0.6822283430000000E+00
  0.2474955000000000E-01 -0.1051104600000000E-01 -0.2326919072000000E+01
 energy xyz 
      0.0627898229022926      0.0628032900000000     -2.9556863049562141
 -0.5214399800000000E-01  0.6109085800000000E-01  0.2604104239000000E+01
  0.7539464210000000E+00  0.5954048340000000E+00  0.3965948178000000E+01
 -0.6764533700000000E-01 -0.1949388293000000E+01  0.2960832364000000E+01
 -0.2771722340000000E+00  0.1799520202000000E+01 -0.1460879523000000E+01
  0.2220688500000000E-01 -0.7508480500000000E-01 -0.2483019527000000E+01
 energy xyz 
      0.0492209676345194      0.0492447900000000     -5.2284048822242841
 -0.9871613000000000E-02 -0.8667417299999999E-01 -0.2423534701000000E+01
  0.2032557160000000E+01  0.6142957290000000E+00 -0.2366098524000000E+01
 -0.1582926695000000E+01  0.7968664640000001E+00 -0.3211540355000000E+01
 -0.1216084400000000E-01 -0.4818661770000000E+00  0.7222247240000000E+00
 -0.1489616000000000E-01  0.2368936700000000E-01  0.2298565160000000E+01
 energy xyz 
      0.0524895108858013      0.0528539400000000    -79.9829454994295901
 -0.6838446400000001E-01 -0.2807590000000000E-03  0.2491015471000000E+01
  0.4340516000000000E+00  0.1584823740000000E+01  0.3354475140000000E+01
  0.4548703400000000E+00 -0.1498228650000000E+01  0.3576320021000000E+01
  0.6706371200000000E-01 -0.1019373940000000E+00 -0.9885529070000000E+00
  0.6870799000000000E-02  0.1050409000000000E-02 -0.2413054223000000E+01
 energy xyz 
      0.0402703986801894      0.0403320400000000    -13.5287059426216203
  0.1413765900000000E-01 -0.8183751300000000E-01 -0.2439509173000000E+01
  0.1151133245000000E+01  0.6766121970000000E+00 -0.3178354241000000E+01
 -0.1409699825000000E+01  0.5248629530000000E+00 -0.3031058791000000E+01
  0.9162599100000000E-01 -0.2145101600000000E+00  0.7423895260000000E+00
 -0.3049096000000000E-02  0.1655663500000000E-01  0.2344466255000000E+01
 energy xyz 
      0.0568108884312197      0.0567862700000000      5.4031211168551572
 -0.9813589500000000E-01  0.2782884200000000E-01  0.2501001696000000E+01
  0.7937606790000000E+00  0.6505491100000000E+00  0.4252084371000000E+01
  0.3900049540000000E+00 -0.1363015035000000E+01  0.3514493554000000E+01
  0.5679062100000000E-01  0.1351188063000000E+01 -0.1279037304000000E+01
  0.1682821300000000E-01 -0.5732262700000000E-01 -0.2450394290000000E+01
 energy xyz 
      0.0101911170897450      0.0101917600000000     -0.1411024912231477
 -0.1012074800000000E+00 -0.2226522600000000E-01  0.2560423359000000E+01
  0.6114122500000000E+00  0.1628591348000000E+01  0.3459027036000000E+01
  0.7668449920000000E+00 -0.1346612436000000E+01  0.3368106545000000E+01
 -0.1124574100000000E-01 -0.9408980000000001E-02 -0.7836717130000000E+00
  0.1270598300000000E-01  0.4289630000000000E-02 -0.2476875790000000E+01
 energy xyz 
      0.0344913089139848      0.0345300500000000     -8.5026855720842462
  0.3562165500000000E-01 -0.1100174410000000E+00 -0.3128371441000000E+01
  0.9494513350000000E+00  0.9766428310000000E+00 -0.4738825240000000E+01
 -0.1629745699000000E+01  0.4405684950000000E+00 -0.3059239276000000E+01
 -0.5468124190000000E+00  0.2725588230000000E+00  0.1262295499000000E+01
  0.3510426200000000E-01  0.3001627000000000E-02  0.2981288956000000E+01
 energy xyz 
      0.0620932533807414      0.0620814100000000      2.5993216223934108
 -0.5003902600000000E-01 -0.7699812500000000E-01 -0.2575354248000000E+01
  0.1928294470000000E+01  0.4584468650000000E+00 -0.3352092171000000E+01
 -0.1411113280000000E+01  0.6633648320000000E+00 -0.2937492565000000E+01
  0.2108392280000000E+00 -0.4557759700000000E-01  0.5174482800000000E+00
  0.3515743000000000E-02  0.7745093000000000E-02  0.2475054876000000E+01
 energy xyz 
      0.0740833358213781      0.0742004500000000    -25.7035911813057254
 -0.1552575290000000E+00 -0.1074380100000000E-01  0.2809773441000000E+01
  0.1012715976000000E+01  0.1456252245000000E+01  0.4418991303000000E+01
  0.1008770090000000E+01 -0.1492142676000000E+01  0.3646952370000000E+01
 -0.8664043999999999E-02  0.2957813300000000E-01 -0.9931891990000000E+00
  0.2396114400000000E-01  0.9382725000000000E-02 -0.2741472604000000E+01
 energy xyz 
      0.0338766251657724      0.0338948400000000     -3.9976940275679698
 -0.2555381500000000E-01 -0.2376277700000000E-01  0.2266131209000000E+01
  0.1447870740000000E+00  0.1562561663000000E+01  0.2239120098000000E+01
  0.9985825399999999E-01 -0.7679775940000000E+00  0.3769311806000000E+01
  0.3698838020000000E+00 -0.4299968480000000E+00 -0.6474581000000000E+00
 -0.1108318400000000E-01  0.6689050000000000E-03 -0.2192830608000000E+01
 energy xyz 
      0.0542193949005594      0.0543674100000000    -32.4855593869850878
 -0.9208487000000000E-01 -0.5809670000000000E-02 -0.2351760869000000E+01
  0.5764440199999999E+00 -0.1146658067000000E+01 -0.1574082018000000E+01
  0.6805870270000000E+00  0.6450278770000000E+00 -0.3655302540000000E+01
  0.3282869660000000E+00  0.6492229430000001E+00  0.7068700390000000E+00
 -0.6558592000000000E-02 -0.2937794000000000E-02  0.2220459590000000E+01
 energy xyz 
      0.0786721903415590      0.0790865300000000    -90.9370437985164415
 -0.1374000030000000E+00  0.3705882300000000E-01  0.3178868271000000E+01
  0.1247382936000000E+01  0.8457851810000000E+00  0.4825129578000000E+01
  0.5553272770000000E+00 -0.1591712746000000E+01  0.4169056753000000E+01
 -0.1240998740000000E+00  0.6266776210000000E+00 -0.1219198439000000E+01
  0.2665377200000000E-01 -0.2488220400000000E-01 -0.3089560018000000E+01
 energy xyz 
      0.0265976068721991      0.0265561400000000      9.1009264899907780
 -0.1564379600000000E-01 -0.1045883560000000E+00 -0.2114762514000000E+01
  0.1610806582000000E+01  0.7467537100000000E+00 -0.2141176678000000E+01
 -0.1137433390000000E+01  0.1040721782000000E+01 -0.2990562248000000E+01
  0.2310298600000000E-01 -0.1289584496000000E+01  0.8776863480000000E+00
 -0.1316567800000000E-01  0.6166343000000000E-01  0.2006629774000000E+01
 energy xyz 
      0.0660640849982890      0.0659675200000000     21.1935674027743808
 -0.9621073000000001E-02  0.1756359200000000E-01  0.2649472900000000E+01
  0.8094167900000000E-01  0.1281240547000000E+01  0.3475343596000000E+01
 -0.5225935200000000E-01 -0.1275008081000000E+01  0.4238154125000000E+01
  0.4596959250000000E+00 -0.3617358780000000E+00 -0.1134003952000000E+01
 -0.1780805300000000E-01  0.4069773000000000E-02 -0.2580306969000000E+01
 energy xyz 
      0.0641374401618635      0.0640335700000000     22.7968654853768520
 -0.5075841900000000E-01 -0.8091093400000000E-01 -0.1913084152000000E+01
  0.1759741151000000E+01 -0.1340454470000000E+00 -0.1505383665000000E+01
 -0.5689243760000000E+00  0.1611462771000000E+01 -0.2023452657000000E+01
 -0.8430808410000000E+00 -0.1259181966000000E+01  0.9996401050000000E+00
  0.2429716300000000E-01  0.5656045200000000E-01  0.1745277043000000E+01
 energy xyz 
      0.0452550960852115      0.0450590900000000     43.0183632981633579
 -0.8953310600000000E-01 -0.1268676140000000E+00 -0.2392703937000000E+01
  0.1987273009000000E+01  0.5716522290000000E+00 -0.2538299141000000E+01
 -0.9923679450000000E+00  0.1469113153000000E+01 -0.2142559704000000E+01
  0.1101494442000000E+01  0.1236270770000000E+00  0.9195500890000000E+00
 -0.3582242900000000E-01 -0.7988673000000000E-02  0.2214554608000000E+01
 energy xyz 
      0.0667256883944864      0.0672080300000000   -105.8617460647574404
 -0.1921707900000000E-01 -0.2709665000000000E-01  0.3358297078000000E+01
  0.4251671400000000E-01  0.2134492908000000E+01  0.3709114032000000E+01
  0.3790837680000000E+00 -0.1526694973000000E+01  0.4170812689000000E+01
 -0.8705371610000000E+00 -0.5346678150000000E+00 -0.1903499632000000E+01
  0.4000141300000000E-01  0.1893945400000000E-01 -0.3145244271000000E+01
 energy xyz 
      0.0046705003070645      0.0046786800000000     -1.7952350917481410
 -0.7962413999999999E-02 -0.9389792900000000E-01  0.2539074103000000E+01
  0.1555639164000000E+01  0.6294631450000000E+00  0.3007038380000000E+01
 -0.1296207383000000E+01  0.8172369860000001E+00  0.3454190862000000E+01
 -0.1298613460000000E+00 -0.5260953640000000E+00 -0.8674764730000000E+00
 -0.1687180000000000E-03  0.3023391800000000E-01 -0.2435037796000000E+01
 energy xyz 
      0.0460910734625282      0.0462443600000000    -33.6425063056924927
  0.1112971300000000E-01 -0.1602062010000000E+00 -0.2699562551000000E+01
  0.7952780570000000E+00  0.1439273300000000E+01 -0.2705381934000000E+01
 -0.9355954300000000E+00  0.1001158607000000E+01 -0.3847445779000000E+01
  0.4880716980000000E+00 -0.3426788230000000E+00  0.7818348060000000E+00
 -0.2782256100000000E-01  0.2362271500000000E-01  0.2579595541000000E+01
 energy xyz 
      0.0326945773719732      0.0327296300000000     -7.6931626147517775
 -0.8865866900000000E-01 -0.1073125580000000E+00 -0.2572282266000000E+01
  0.1461392648000000E+01  0.8876960100000000E-01 -0.3299856121000000E+01
 -0.2093379230000000E+00  0.1394413943000000E+01 -0.3503805191000000E+01
 -0.4885680400000000E-01 -0.1469264790000000E+00  0.7862954060000000E+00
  0.1082902600000000E-01  0.1947898500000000E-01  0.2485478210000000E+01
 energy xyz 
      0.0014961737362189      0.0014938900000000      0.5012221647810969
 -0.8756251000000000E-02 -0.1068815680000000E+00 -0.2568394801000000E+01
  0.1511845130000000E+01  0.7157201310000000E+00 -0.3328962072000000E+01
 -0.1392698123000000E+01  0.7871348640000000E+00 -0.3333303015000000E+01
  0.8815214000000000E-02 -0.9546550199999999E-01  0.7111206550000000E+00
  0.5851290000000000E-03  0.1534217300000000E-01  0.2478691093000000E+01
 energy xyz 
      0.0105543580332180      0.0104276500000000     27.8091988822044911
 -0.4752993000000000E-02 -0.1373946480000000E+00 -0.2614091686000000E+01
  0.1512403076000000E+01  0.8971419349999999E+00 -0.3192327050000000E+01
 -0.1443930658000000E+01  0.8779267680000000E+00 -0.3049685387000000E+01
 -0.1321188120000000E+00  0.7350318430000000E+00  0.8956243080000000E+00
  0.7379398000000000E-02 -0.1746456300000000E-01  0.2485089772000000E+01
 energy xyz 
      0.0143367211094009      0.0143263200000000      2.2827796516113290
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 energy xyz 
      0.0176573829349149      0.0175939900000000     13.9131410219375056
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 energy xyz 
      0.0634497233014285      0.0638268600000000    -82.7719378952565421
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  0.1992680100000000E-01  0.9331101000000000E-02 -0.2467165073000000E+01
 energy xyz 
      0.0022009482048263      0.0022130000000000     -2.6450633030906339
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  0.1098365500000000E-01  0.1252836000000000E-01 -0.2524290356000000E+01
 energy xyz 
      0.0224853672037133      0.0225767500000000    -20.0562055286276149
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 energy xyz 
      0.0735817147626216      0.0729570500000000    137.0980685065199793
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  0.1384788100000000E-01 -0.1938715000000000E-02 -0.2657634222000000E+01
 energy xyz 
      0.0211005094026043      0.0210849300000000      3.4192836435457559
 -0.5218770400000000E-01 -0.1254759960000000E+00 -0.2381791158000000E+01
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  0.1277289200000000E-01  0.5613265000000000E-02  0.2292130803000000E+01
 energy xyz 
      0.0551949587859683      0.0552239200000000     -6.3562517736547459
  0.2682292600000000E-01 -0.1583595200000000E+00 -0.2323703465000000E+01
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  0.1904763400000000E-01  0.3081110100000000E-01  0.2264803776000000E+01
 energy xyz 
      0.0274789882445708      0.0274594100000000      4.2969280100601894
 -0.2270291900000000E-01 -0.3519236100000000E-01  0.2231197036000000E+01
 -0.2054645490000000E+00  0.1687031014000000E+01  0.3043354568000000E+01
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  0.4514274300000000E-01  0.3751096400000000E-01 -0.2182373181000000E+01
 energy xyz 
      0.0758627614678366      0.0767956400000000   -204.7431719600172357
 -0.4265544700000000E-01 -0.1111843670000000E+00  0.2526576370000000E+01
  0.1791596167000000E+01  0.8627662260000000E+00  0.3710552212000000E+01
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  0.7682328000000000E-02  0.1557779000000000E-01 -0.2412777647000000E+01
 energy xyz 
      0.0624716850561521      0.0623066500000000     36.2210081121959888
 -0.5313264600000000E-01  0.2534306100000000E-01  0.2391868845000000E+01
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 energy xyz 
      0.0388077225780767      0.0387674500000000      8.8388092277291825
 -0.2077778000000000E-02 -0.1280689810000000E+00  0.2401604395000000E+01
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  0.1286089400000000E-01  0.3856043100000000E-01 -0.2255053255000000E+01
 energy xyz 
      0.0683953103997816      0.0684469300000000    -11.3291927294362669
 -0.5178916700000000E-01  0.8444947000000000E-02  0.2358103835000000E+01
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 energy xyz 
      0.0291613702856113      0.0291463900000000      3.2877926623754767
 -0.2017346700000000E-01 -0.9029748800000000E-01 -0.2491822013000000E+01
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  0.2991135400000000E-01  0.1848435100000000E-01  0.2334748766000000E+01
 energy xyz 
      0.0001632488014164      0.0001625300000000      0.1577586758896015
 -0.3584430000000000E-03 -0.1002894300000000E+00 -0.2579371864000000E+01
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 energy xyz 
      0.0389749789725383      0.0389497000000000      5.5480931792600083
 -0.8333364400000000E-01  0.8606499000000000E-02  0.2078849913000000E+01
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 energy xyz 
      0.0494522248593758      0.0495929100000000    -30.8768193778065765
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  0.1930530000000000E-02  0.2273805500000000E-01  0.2612528803000000E+01
 energy xyz 
      0.0205312619915788      0.0206240600000000    -20.3668086901592780
  0.6954501000000000E-01 -0.1052811550000000E+00 -0.2647431680000000E+01
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 -0.4604749700000000E-01  0.1603185300000000E-01  0.2470693559000000E+01
 energy xyz 
      0.0035360203054271      0.0035376000000000     -0.3467028840695589
 -0.3108859300000000E-01  0.9606470000000000E-03  0.2772312092000000E+01
  0.2236400560000000E+00  0.1457272293000000E+01  0.3782568203000000E+01
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  0.2158076400000000E-01  0.8750680000000000E-02 -0.2683323650000000E+01
 energy xyz 
      0.0253098790623885      0.0253384600000000     -6.2727907465077912
 -0.6366112700000000E-01 -0.6584865700000000E-01  0.2394859443000000E+01
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  0.4122128600000000E-01  0.4042758400000000E-01 -0.2242587878000000E+01
 energy xyz 
      0.0143378351827011      0.0143248500000000      2.8499181866072725
 -0.2536527900000000E-01  0.2499790000000000E-03  0.2303861547000000E+01
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  0.2239774100000000E-01  0.2722275000000000E-02 -0.2260231978000000E+01
 energy xyz 
      0.0151821881456779      0.0151753600000000      1.4986047556005648
 -0.5973955800000000E-01 -0.6987019000000000E-02  0.2454168971000000E+01
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  0.3655123000000000E-02  0.6262015000000000E-02 -0.2361287092000000E+01
 energy xyz 
      0.0000421224349227      0.0000399000000000      0.4877680854142138
 -0.2971700000000000E-04 -0.9905067500000000E-01 -0.2544192909000000E+01
  0.1430987874000000E+01  0.6948887419999999E+00 -0.3324804246000000E+01
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 -0.1809670000000000E-02  0.1304364200000000E-01  0.2457615852000000E+01
 energy xyz 
      0.0495941626760660      0.0497158700000000    -26.7116700555084492
 -0.7795423000000000E-01 -0.2922653000000000E-02  0.2808442074000000E+01
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 -0.6406505000000000E-02 -0.1810864000000000E-02 -0.2722375821000000E+01
 energy xyz 
      0.0287474174136843      0.0289506900000000    -44.6131759493591602
  0.3045684700000000E-01 -0.8782509500000001E-01 -0.2283722782000000E+01
  0.1448262706000000E+01  0.6932804380000001E+00 -0.1581109640000000E+01
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 -0.4698440000000000E-02 -0.1990285400000000E-01  0.2160013357000000E+01
 energy xyz 
      0.0786639483725597      0.0781963700000000    102.6215909543557672
 -0.1070822800000000E-01 -0.1206095270000000E+00 -0.2626475837000000E+01
  0.9632098990000000E+00  0.1027576618000000E+01 -0.3814331604000000E+01
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 -0.4000881000000000E-01  0.1395194300000000E-01  0.2525542928000000E+01
 energy xyz 
      0.0006800245726628      0.0006793800000000      0.1414673475554973
  0.7450690000000000E-03 -0.1091159420000000E+00 -0.2569956550000000E+01
  0.1390543232000000E+01  0.7790771480000001E+00 -0.3341342087000000E+01
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  0.6823452000000000E-02 -0.7642761200000001E-01  0.6807229640000000E+00
  0.8586759999999999E-03  0.1434890900000000E-01  0.2477835682000000E+01
 energy xyz 
      0.0238404512019895      0.0237310800000000     24.0042042392012966
 -0.4147363500000000E-01 -0.1093526710000000E+00 -0.2441539982000000E+01
  0.1635393040000000E+01  0.6411681600000000E+00 -0.2761400494000000E+01
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 -0.5558805700000000E-01  0.1416636800000000E-01  0.2334163981000000E+01
 energy xyz 
      0.0619786942373337      0.0618296100000000     32.7202080319739963
 -0.9077713599999999E-01  0.2323940000000000E-02  0.2391653143000000E+01
  0.5036814190000000E+00  0.1999149723000000E+01  0.2768915240000000E+01
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 -0.1442167710000000E+00 -0.5408722690000000E+00 -0.6827877330000000E+00
  0.1945815700000000E-01  0.9901269999999999E-03 -0.2333300519000000E+01
 energy xyz 
      0.0042997729963405      0.0043011900000000     -0.3109963558178608
  0.1478763300000000E-01 -0.1273925520000000E+00 -0.2568169410000000E+01
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 -0.9853516999999999E-02  0.1128451800000000E-01  0.2444962313000000E+01
 energy xyz 
      0.0623112918710029      0.0617496100000000    123.2749215858609801
 -0.1574258260000000E+00 -0.5970724800000000E-01  0.2612185406000000E+01
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 -0.4893667300000000E-01 -0.8947867999999999E-02 -0.2475552321000000E+01
 energy xyz 
      0.0036288242929949      0.0035805800000000     10.5883984207863246
  0.2428440100000000E-01 -0.1090577840000000E+00 -0.2463607632000000E+01
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 -0.2013528000000000E-02  0.2232166100000000E-01  0.2332237332000000E+01
 energy xyz 
      0.0753625569638053      0.0732302500000000    467.9872848499243787
 -0.8643084900000000E-01 -0.7014024400000000E-01  0.3104612654000000E+01
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 energy xyz 
      0.0434203959879905      0.0434685700000000    -10.5729735274144758
 -0.5585188700000000E-01 -0.6753872800000001E-01  0.2031279147000000E+01
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  0.4466579200000000E-01  0.3846475600000000E-01 -0.1972769202000000E+01
 energy xyz 
      0.0063190955349917      0.0062958100000000      5.1105842085581186
 -0.1349468000000000E-02  0.6184465000000000E-02  0.2361347794000000E+01
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 energy xyz 
      0.0333479864222969      0.0335661300000000    -47.8769813022202442
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 energy xyz 
      0.0276442618246083      0.0276112700000000      7.2408685441516996
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  0.2187458700000000E-01 -0.9941175999999999E-02 -0.2458749733000000E+01
 energy xyz 
      0.0130600863401963      0.0129993100000000     13.3388648606398412
 -0.6848689000000000E-02  0.4584023000000000E-01  0.2562164608000000E+01
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 energy xyz 
      0.0406788551638824      0.0406507700000000      6.1639809900769622
  0.8058489000000000E-02 -0.8718270100000000E-01  0.3069565045000000E+01
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 -0.1193042900000000E-01  0.5005628200000000E-01 -0.2859516255000000E+01
 energy xyz 
      0.0248860427180826      0.0248747600000000      2.4762703920294236
 -0.7511851400000000E-01  0.1130128600000000E-01  0.2465957447000000E+01
  0.7222317170000000E+00  0.8230625110000001E+00  0.4055934279000000E+01
  0.3104517420000000E+00 -0.1629927565000000E+01  0.1917467855000000E+01
 -0.1396071410000000E+00  0.5461338820000000E+00 -0.8501382550000000E+00
  0.1587943000000000E-01  0.4315498000000000E-02 -0.2348501723000000E+01
 energy xyz 
      0.0125553799028852      0.0126810400000000    -27.5792034922466804
 -0.9327989500000000E-01 -0.2939420000000000E-03  0.2279131703000000E+01
  0.5996661250000000E+00  0.1543688683000000E+01  0.2924134100000000E+01
  0.3945544110000000E+00 -0.1283852720000000E+01  0.3471798193000000E+01
  0.9499486970000000E+00 -0.4369839790000000E+00 -0.8163797550000000E+00
 -0.2459067700000000E-01  0.9645941000000000E-02 -0.2215375364000000E+01
 energy xyz 
      0.0305191364856358      0.0305094700000000      2.1215483715709569
 -0.7628225499999999E-01  0.3277925200000000E-01  0.2345937630000000E+01
  0.7171447110000000E+00  0.9848585790000000E+00  0.4058488628000000E+01
  0.3049566390000000E+00 -0.1753781618000000E+01  0.2972827274000000E+01
 -0.3490138630000000E+00  0.3677995370000000E+00 -0.7589040250000000E+00
  0.2853074100000000E-01 -0.6323686000000000E-02 -0.2308394518000000E+01
 energy xyz 
      0.0288469279279194      0.0288087800000000      8.3725024176579215
 -0.8202128700000000E-01 -0.2346097200000000E-01  0.2659752856000000E+01
  0.4512853230000000E+00  0.1661656587000000E+01  0.3593387153000000E+01
  0.6451855940000000E+00 -0.1214267343000000E+01  0.3680870748000000E+01
 -0.9503199999999999E-04 -0.3471539260000000E+00 -0.5635014260000000E+00
  0.1090672100000000E-01  0.1443965000000000E-01 -0.2595928180000000E+01
 energy xyz 
      0.0095807463645713      0.0096255700000000     -9.8376508623981742
 -0.5633617700000000E-01 -0.5435014000000000E-02  0.2276607333000000E+01
  0.3582399350000000E+00  0.1359227454000000E+01  0.3362932427000000E+01
  0.3933495370000000E+00 -0.1265877066000000E+01  0.3398609927000000E+01
 -0.1078996110000000E+00 -0.5145913600000000E-01 -0.5323618870000000E+00
  0.1329292100000000E-01  0.2354572000000000E-02 -0.2247714796000000E+01
 energy xyz 
      0.0026320409017442      0.0026505400000000     -4.0600827703880089
  0.9114646000000001E-02 -0.1139246700000000E+00 -0.2529730266000000E+01
  0.1351659831000000E+01  0.8160566630000000E+00 -0.3277712948000000E+01
 -0.1522674888000000E+01  0.7079171950000001E+00 -0.3062843289000000E+01
 -0.3770956400000000E-01  0.2332175390000000E+00  0.6165407190000000E+00
  0.3397814000000000E-02  0.2715116000000000E-02  0.2434079887000000E+01
 energy xyz 
      0.0399978435055578      0.0399283200000000     15.2586457538858671
 -0.1301918780000000E+00 -0.3053419000000000E-01  0.2559267838000000E+01
  0.7713762860000000E+00  0.1587206325000000E+01  0.3914029242000000E+01
  0.9707184190000000E+00 -0.1330168300000000E+01  0.3324402880000000E+01
 -0.8557682200000000E-01  0.1088569400000000E-01 -0.7823438660000001E+00
  0.2175558100000000E-01  0.1149979200000000E-01 -0.2497794127000000E+01
 energy xyz 
      0.0611800526637928      0.0615711800000000    -85.8425279330112829
  0.3832999000000000E-02 -0.1017591840000000E+00 -0.2865977617000000E+01
  0.1540262849000000E+01  0.7359603270000000E+00 -0.3911650704000000E+01
 -0.1863853761000000E+01  0.6320191940000000E+00 -0.3321159704000000E+01
  0.3301318650000000E+00  0.1543100490000000E+00  0.5923748129999999E+00
 -0.3574962000000000E-02  0.4932485000000000E-02  0.2765868423000000E+01
 energy xyz 
      0.0646073106728305      0.0646341300000000     -5.8861619441393698
 -0.1196914450000000E+00  0.7153531000000000E-02 -0.3132013186000000E+01
  0.6070450050000000E+00 -0.7658575350000000E+00 -0.2109873271000000E+01
  0.1219544884000000E+01  0.4086185170000000E+00 -0.4223513837000000E+01
 -0.1519788330000000E+00  0.1387184970000000E+00  0.1152428445000000E+01
  0.1195278500000000E-01  0.5569066000000000E-02  0.2912477814000000E+01
 energy xyz 
      0.0122524396551879      0.0122602900000000     -1.7229515337561352
 -0.3699929600000000E-01  0.2500900000000000E-03  0.2621269428000000E+01
  0.1061598160000000E+00  0.1256076539000000E+01  0.4154245312000000E+01
  0.2900826350000000E+00 -0.1658739317000000E+01  0.3251552009000000E+01
  0.4318347120000000E+00  0.7941059020000000E+00 -0.1059041841000000E+01
 -0.1277399800000000E-01 -0.2097820900000000E-01 -0.2544207890000000E+01
 energy xyz 
      0.0208913112786086      0.0209040300000000     -2.7914366888853812
 -0.1011823340000000E+00 -0.4742700000000000E-02  0.2390535141000000E+01
  0.2880642320000000E+00  0.1009926508000000E+01  0.3930475213000000E+01
  0.1115234958000000E+01 -0.1425311689000000E+01  0.2264839601000000E+01
  0.1217622083000000E+01  0.1036156719000000E+01 -0.1726493068000000E+01
 -0.5384003900000000E-01 -0.2894033300000000E-01 -0.2250264516000000E+01
 energy xyz 
      0.0187858942082098      0.0187194100000000     14.5915970888165596
  0.5766658000000000E-01  0.3932727000000000E-01 -0.3216920275000000E+01
 -0.1042653051000000E+01  0.9170136320000000E+00 -0.2089193633000000E+01
 -0.3106785170000000E+00 -0.1616245342000000E+01 -0.2772714273000000E+01
  0.8488952470000000E+00  0.4819477260000000E+00  0.1291107846000000E+01
 -0.2180126000000000E-01 -0.2159147300000000E-01  0.2898556603000000E+01
 energy xyz 
      0.0440030058952170      0.0439373100000000     14.4185823853080866
 -0.1963239100000000E-01 -0.6300786500000000E-01 -0.2648565939000000E+01
  0.1182340260000000E+01  0.4883689380000000E+00 -0.3847499566000000E+01
 -0.1250626602000000E+01  0.6431406280000000E+00 -0.1726168230000000E+01
 -0.4265709380000000E+00 -0.4535892650000000E+00  0.1006595503000000E+01
  0.4278743500000000E-01  0.1709538600000000E-01  0.2472776303000000E+01
 energy xyz 
      0.0126843482182717      0.0126938100000000     -2.0766210569223569
 -0.1070945900000000E-01 -0.1311723800000000E+00  0.2319201633000000E+01
  0.1060881448000000E+01  0.1226242340000000E+01  0.2934793262000000E+01
 -0.1538848996000000E+01  0.8110324510000000E+00  0.1770547370000000E+01
  0.9729500330000000E+00 -0.7510288200000000E-01 -0.7175094960000000E+00
 -0.1724185600000000E-01  0.6365158000000000E-02 -0.2164672953000000E+01
 energy xyz 
      0.0465620295362919      0.0466600700000000    -21.5173946317282017
  0.1048954600000000E-01 -0.8523053300000000E-01 -0.2987857532000000E+01
  0.1373980562000000E+01  0.6438335360000000E+00 -0.3332906893000000E+01
 -0.1539975560000000E+01  0.5505907530000000E+00 -0.3238577131000000E+01
 -0.5978406100000000E-01  0.3658984290000000E+00  0.1276076607000000E+01
  0.3144754000000000E-02 -0.1100483500000000E-01  0.2797149884000000E+01
 energy xyz 
      0.0579135363288079      0.0578945200000000      4.1736017551328164
  0.3669345600000000E-01 -0.8261493600000000E-01 -0.2666880815000000E+01
  0.1129904201000000E+01  0.7182530790000000E+00 -0.3219032232000000E+01
 -0.1614272911000000E+01  0.4717301120000000E+00 -0.3389598307000000E+01
  0.1596224300000000E-01 -0.5463203700000000E-01  0.6766277220000000E+00
 -0.6050386000000000E-02  0.9338867000000001E-02  0.2560615007000000E+01
 energy xyz 
      0.0612326368885893      0.0612097000000000      5.0340651679321011
  0.7998335299999999E-01 -0.1079438890000000E+00 -0.2096784522000000E+01
  0.2524720150000000E+00  0.1685213392000000E+01 -0.3023835050000000E+01
 -0.1877046162000000E+01 -0.1977779850000000E+00 -0.2418066815000000E+01
  0.1413980805000000E+01 -0.4400619560000000E+00  0.7226727560000000E+00
 -0.5618473300000000E-01  0.3533706900000000E-01  0.2016169152000000E+01
 energy xyz 
      0.0212074950992447      0.0211346200000000     15.9942355428227856
  0.8015013999999999E-01 -0.4257336200000000E-01  0.2356949771000000E+01
 -0.2963554100000000E+00  0.1549232619000000E+01  0.3401179418000000E+01
 -0.5859251310000000E+00 -0.9519528400000000E+00  0.3859856488000000E+01
 -0.3960516480000000E+00  0.1122951010000000E+00 -0.7198231560000000E+00
  0.3225530000000000E-03 -0.1792817000000000E-02 -0.2331929276000000E+01
 energy xyz 
      0.0076467301272246      0.0076451200000000      0.3533820790712140
  0.1294002100000000E-01 -0.1007663010000000E+00 -0.2489546925000000E+01
  0.1191294710000000E+01  0.1044536760000000E+01 -0.3045176342000000E+01
 -0.1531355023000000E+01  0.6219152520000000E+00 -0.2876201044000000E+01
  0.3664152290000000E+00 -0.7184999590000000E+00  0.7743976760000000E+00
 -0.1229559900000000E-01  0.3456719800000000E-01  0.2369625689000000E+01
 energy xyz 
      0.0192523427721444      0.0192624600000000     -2.2204748540899018
 -0.9555214600000000E-01 -0.3412094800000000E-01 -0.2593391141000000E+01
  0.9487335810000000E+00 -0.3101172880000000E+00 -0.1172126311000000E+01
  0.8058246640000000E+00  0.5232140320000001E+00 -0.4030423419000000E+01
 -0.6307102920000000E+00  0.2854714040000000E+00  0.8290094220000001E+00
  0.2084415700000000E-01  0.2283766000000000E-02  0.2416043519000000E+01
 energy xyz 
      0.0517279783562488      0.0517143400000000      2.9932732101952855
 -0.3105617400000000E-01 -0.3155773200000000E-01  0.2295980079000000E+01
 -0.4975025800000000E-01  0.2039354494000000E+01  0.2584772739000000E+01
  0.5528068800000000E+00 -0.1161316606000000E+01  0.3423939005000000E+01
 -0.6896663130000000E+00 -0.1021718086000000E+01 -0.1237786159000000E+01
  0.3605416300000000E-01  0.3419896900000000E-01 -0.2186663290000000E+01
 energy xyz 
      0.0661895659087225      0.0660389900000000     33.0475920601548410
  0.2739254800000000E-01 -0.5987213300000000E-01 -0.2762895386000000E+01
  0.1427295194000000E+01  0.5231912270000000E+00 -0.3181631759000000E+01
 -0.1811049559000000E+01  0.3938284070000000E+00 -0.3310841886000000E+01
  0.5550420500000000E-01 -0.1190999830000000E+00  0.5071726330000000E+00
 -0.5653521000000000E-02  0.8088210000000000E-02  0.2644300825000000E+01
 energy xyz grad hess
  0.5775553330214440E-01
  0.1096061900000000E-01 -0.2260842800000000E-01  0.2762483467000000E+01
 -0.4005981250000000E+00  0.1587135473000000E+01  0.3858892272000000E+01
  0.1134495690000000E+00 -0.1794978981000000E+01  0.3009853717000000E+01
  0.6916541040000000E+00  0.1191632058000000E+01 -0.1152955449000000E+01
 -0.3069103500000000E-01 -0.3315428900000000E-01 -0.2629655340000000E+01
  0.2481155537833956E-02 -0.9064730970939155E-01  0.1320988426332203E-01
 -0.1234990673966452E-01  0.8592454416884272E-01  0.1908889919393292E-01
  0.8184883435525401E-02 -0.2707632171464469E-03 -0.3113778354924160E-01
  0.4096315065178559E-01  0.7110901708003162E-01  0.7045649420055373E-01
 -0.3927928288548042E-01 -0.6611548832233634E-01 -0.7161749410856709E-01
 -0.2756728746509237E-01 -0.7646723992296309E-01  0.7662249467433369E+00
 -0.4611512321915899E-01  0.1121272263350412E-01  0.1435970936617567E+00
 -0.1350329087722949E-01  0.4403671544978403E-01  0.3586399336377900E-01
  0.3595844128475437E-01  0.3658031742176767E-01 -0.1952775089216362E+00
 -0.7616986598139168E-01 -0.3478939407575890E-01  0.1673625786104950E+00
  0.3965919444905143E-01 -0.1122383068954763E+00 -0.1164986938785507E+00
 -0.3206214173064571E-01  0.9098540073297483E-01  0.1208835644037076E+00
  0.4221520342714557E-01  0.3160133801473929E-01  0.1127287616748428E-01
 -0.2299437919751422E-01 -0.1812710021258315E-02 -0.7969916511559434E-02
 -0.1902534127695746E-01  0.3911243239013804E-01 -0.5698751350165492E+00
  0.6790873277551022E-01 -0.9852604390919225E-02  0.2725694877169166E-01
  0.2276744675379982E-01 -0.2937405043312524E-01  0.5427780464839007E+00
  0.8163764261132245E-02  0.1029950917262592E+00 -0.2128116743710409E-01
 -0.4629562578797149E-02 -0.1304137728730993E-01 -0.1546891382406664E-02
 -0.3055767223384779E-02 -0.9005805984776305E-01  0.1984979243702308E-01
 -0.3228714607900137E-02 -0.1257501966620352E-02 -0.6900171700474387E-03
  0.1053501331860248E-02 -0.2485223020286643E-02 -0.7937109829851170E-04
 -0.4147037132093271E-03  0.4669021454770068E-02 -0.6562161147056926E-03
  0.6920815606841718E-01  0.1696817371170893E-02 -0.8577800195329605E-02
 -0.2095155335479831E-02  0.9907177573345932E-03 -0.2865419972599896E-02
 -0.3513547781873844E-02 -0.1776151826181403E-02  0.7871846241115824E-02
  0.1428502696223410E-02  0.2010095967575052E-01  0.9482673591863734E-01
 -0.1043590558252622E-02 -0.9772498399257439E-02  0.4256287418458917E-02
  0.8441057545527032E-03 -0.5081609799250034E-02 -0.2507612108087421E-02
 -0.1820852342022234E-02  0.9392246945136915E-02  0.1961477542861912E-02
  0.2619861335291034E-01  0.4682793330725553E-01  0.9392209480058655E-01
  0.2084089523076426E-02  0.2086688425060119E-02 -0.3317291420568512E-03
 -0.5142725418709060E-03  0.2507009695536193E-02  0.4522348914522309E-03
  0.2192207605354400E-03 -0.4554799020863646E-02  0.1777816557553765E-03
 -0.6661823907916797E-01 -0.2101234297807461E-01 -0.2417827620718819E-01
  0.6482920133742702E-01 -0.9223272601135233E-03  0.7505497390178098E-02
 -0.8564340921428271E-03 -0.3854347404405040E-03  0.3523401512049476E-02
  0.1999007190575513E-02  0.1361574265825684E-02 -0.8031706480158935E-02
 -0.1324157287409668E-02 -0.2102725614361359E-01 -0.9125536199182366E-01
 -0.4136607205388496E-01  0.2097344387834194E-01  0.8825816956975502E-01
 -0.6642449327720582E-03  0.7802990934970400E-02 -0.1007351976456074E-01
 -0.1639480888884429E-04  0.3307452334976810E-02 -0.3303670346627398E-03
  0.1573659909482168E-02 -0.1001036662668390E-01  0.1016788839625766E-02
 -0.2477300896985869E-01 -0.4264773288612525E-01 -0.9763224765381993E-01
  0.2387998880203743E-01  0.4154765624286194E-01  0.1070193456134177E+00
