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March 30, 2023 07:18
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frag4_nonconverged_GFN1xTB_30Mar23_log
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| ################################################## | |
| frag_idx: 4 | |
| num atoms in frag: 66 | |
| ------------------------------------------------------------ | |
| cycle total energy energy error density error | |
| ------------------------------------------------------------ | |
| 1 -115.1607163899 -1.1628342E+02 6.6672781E-01 | |
| 2 -116.8400111585 -1.6792948E+00 3.5434067E-01 | |
| 3 -115.9513105433 8.8870062E-01 2.0617357E-01 | |
| 4 -116.6197346616 -6.6842412E-01 1.2736456E-01 | |
| 5 -116.7861696072 -1.6643495E-01 7.1388033E-02 | |
| 6 -116.8490448078 -6.2875201E-02 4.4377588E-02 | |
| 7 -116.8693879149 -2.0343107E-02 2.8938842E-02 | |
| 8 -116.8783543400 -8.9664251E-03 1.8587860E-02 | |
| 9 -115.7772612455 1.1010931E+00 1.4768281E-01 | |
| 10 -115.9395079650 -1.6224672E-01 1.3535727E-01 | |
| 11 -115.9677740894 -2.8266124E-02 1.2908127E-01 | |
| 12 -115.9678685358 -9.4446419E-05 1.2907341E-01 | |
| 13 -115.9714588834 -3.5903477E-03 1.2830088E-01 | |
| 14 -116.8837102450 -9.1225136E-01 1.5261955E-02 | |
| 15 -116.8752826277 8.4276173E-03 2.2105390E-02 | |
| 16 -116.8719334468 3.3491809E-03 2.5899120E-02 | |
| 17 -116.8715477172 3.8572958E-04 2.6293828E-02 | |
| 18 -116.8718322494 -2.8453216E-04 2.6012574E-02 | |
| 19 -116.8754088707 -3.5766213E-03 2.1990427E-02 | |
| 20 -116.8936389977 -1.8230127E-02 7.4313195E-03 | |
| 21 -116.8936545244 -1.5526789E-05 7.4190089E-03 | |
| 22 -116.0008866199 8.9276790E-01 1.2302764E-01 | |
| 23 -116.8405514269 -8.3966481E-01 4.8759582E-02 | |
| 24 -116.8683895123 -2.7838085E-02 2.9403878E-02 | |
| 25 -116.8717340382 -3.3445259E-03 2.6166279E-02 | |
| 26 -116.8785545316 -6.8204934E-03 1.8022063E-02 | |
| 27 -115.9700425312 9.0851200E-01 1.2872574E-01 | |
| 28 -116.8041162401 -8.3407371E-01 6.6112737E-02 | |
| 29 -116.8637683387 -5.9652099E-02 3.3471136E-02 | |
| 30 -116.8757874521 -1.2019113E-02 2.1572702E-02 | |
| 31 -115.9822487539 8.9353870E-01 1.2585083E-01 | |
| 32 -116.7927909337 -8.1054218E-01 7.0605753E-02 | |
| 33 -116.8647850173 -7.1994084E-02 3.2659700E-02 | |
| 34 -116.8764677510 -1.1682734E-02 2.0717332E-02 | |
| 35 -115.9816655591 8.9480219E-01 1.2599149E-01 | |
| 36 -116.7904671226 -8.0880156E-01 7.1522586E-02 | |
| 37 -116.8651335618 -7.4666439E-02 3.2394324E-02 | |
| 38 -116.8772949628 -1.2161401E-02 1.9615512E-02 | |
| 39 -115.9797588428 8.9753612E-01 1.2643692E-01 | |
| 40 -116.7899491703 -8.1019033E-01 7.1747755E-02 | |
| 41 -116.8655281723 -7.5579002E-02 3.2082026E-02 | |
| 42 -116.8778481568 -1.2319985E-02 1.8872981E-02 | |
| 43 -115.9785851955 8.9926296E-01 1.2670763E-01 | |
| 44 -116.7896923651 -8.1110717E-01 7.1868311E-02 | |
| 45 -116.8658040541 -7.6111689E-02 3.1864318E-02 | |
| 46 -116.8782622573 -1.2458203E-02 1.8381759E-02 | |
| 47 -115.9782023806 9.0005988E-01 1.2679271E-01 | |
| 48 -116.7894770821 -8.1127470E-01 7.1968275E-02 | |
| 49 -116.8659724860 -7.6495404E-02 3.1734585E-02 | |
| 50 -116.8786114307 -1.2638945E-02 1.8045862E-02 | |
| 51 -115.9783957798 9.0021565E-01 1.2674324E-01 | |
| 52 -116.7893032953 -8.1090752E-01 7.2048750E-02 | |
| 53 -116.8660665667 -7.6763271E-02 3.1666072E-02 | |
| 54 -116.8788695128 -1.2802946E-02 1.7834577E-02 | |
| 55 -115.9789215819 8.9994793E-01 1.2661641E-01 | |
| 56 -116.7891970176 -8.1027544E-01 7.2100942E-02 | |
| 57 -116.8661134496 -7.6916432E-02 3.1636246E-02 | |
| 58 -116.8790042582 -1.2890809E-02 1.7733668E-02 | |
| 59 -115.9795939619 8.9941030E-01 1.2645565E-01 | |
| 60 -116.7891692024 -8.0957524E-01 7.2121522E-02 | |
| 61 -116.8661316497 -7.6962447E-02 3.1629606E-02 | |
| 62 -116.8790277140 -1.2896064E-02 1.7718070E-02 | |
| 63 -115.9803218974 8.9870582E-01 1.2628216E-01 | |
| 64 -116.7892087095 -8.0888681E-01 7.2115175E-02 | |
| 65 -116.8661315766 -7.6922867E-02 3.1637445E-02 | |
| 66 -116.8789751334 -1.2843557E-02 1.7759260E-02 | |
| 67 -115.9810767065 8.9789843E-01 1.2610255E-01 | |
| 68 -116.7892954418 -8.0821874E-01 7.2089736E-02 | |
| 69 -116.8661186744 -7.6823233E-02 3.1655249E-02 | |
| 70 -116.8788804662 -1.2761792E-02 1.7834073E-02 | |
| 71 -115.9818526729 8.9702779E-01 1.2591808E-01 | |
| 72 -116.7894118215 -8.0755915E-01 7.2051994E-02 | |
| 73 -116.8660962767 -7.6684455E-02 3.1680273E-02 | |
| 74 -116.8787680451 -1.2671768E-02 1.7926575E-02 | |
| 75 -115.9826479295 8.9612012E-01 1.2572910E-01 | |
| 76 -116.7895459457 -8.0689802E-01 7.2006567E-02 | |
| 77 -116.8660669496 -7.6521004E-02 3.1710414E-02 | |
| 78 -116.8786526481 -1.2585698E-02 1.8026840E-02 | |
| 79 -115.9834589149 8.9519373E-01 1.2553641E-01 | |
| 80 -116.7896906654 -8.0623175E-01 7.1956270E-02 | |
| 81 -116.8660329307 -7.6342265E-02 3.1743833E-02 | |
| 82 -116.8785419985 -1.2509068E-02 1.8129132E-02 | |
| 83 -115.9842800145 8.9426198E-01 1.2534129E-01 | |
| 84 -116.7898419256 -8.0556191E-01 7.1902742E-02 | |
| 85 -116.8659961767 -7.6154251E-02 3.1778929E-02 | |
| 86 -116.8784393574 -1.2443181E-02 1.8230339E-02 | |
| 87 -115.9851049161 8.9333444E-01 1.2514528E-01 | |
| 88 -116.7899974376 -8.0489252E-01 7.1846949E-02 | |
| 89 -116.8659584028 -7.5960965E-02 3.1814300E-02 | |
| 90 -116.8783454793 -1.2387077E-02 1.8328882E-02 | |
| 91 -115.9859282772 8.9241720E-01 1.2494981E-01 | |
| 92 -116.7901559698 -8.0422769E-01 7.1789445E-02 | |
| 93 -116.8659210502 -7.5765080E-02 3.1848775E-02 | |
| 94 -116.8782598891 -1.2338839E-02 1.8424030E-02 | |
| 95 -115.9867486990 8.9151119E-01 1.2475595E-01 | |
| 96 -116.7903174239 -8.0356872E-01 7.1730347E-02 | |
| 97 -116.8658853170 -7.5567893E-02 3.1881386E-02 | |
| 98 -116.8781815928 -1.2296276E-02 1.8515541E-02 | |
| 99 -115.9875767413 8.9060485E-01 1.2456373E-01 | |
| 100 -116.7904844668 -8.0290773E-01 7.1668708E-02 | |
| 101 -116.8658522317 -7.5367765E-02 3.1911296E-02 | |
| 102 -116.8781093380 -1.2257106E-02 1.8603613E-02 | |
| 103 -115.9884589357 8.8965040E-01 1.2437041E-01 | |
| 104 -116.7906684250 -8.0220949E-01 7.1600275E-02 | |
| 105 -116.8658227990 -7.5154374E-02 3.1937654E-02 | |
| 106 -116.8780413727 -1.2218574E-02 1.8689329E-02 | |
| 107 -115.9895417447 8.8849963E-01 1.2416576E-01 | |
| 108 -116.7909047528 -8.0136301E-01 7.1511578E-02 | |
| 109 -116.8657982439 -7.4893491E-02 3.1959340E-02 | |
| 110 -116.8779744559 -1.2176212E-02 1.8776040E-02 | |
| 111 -115.9911845012 8.8678995E-01 1.2392362E-01 | |
| 112 -116.7912714789 -8.0008698E-01 7.1372788E-02 | |
| 113 -116.8657798549 -7.4508376E-02 3.1975057E-02 | |
| 114 -116.8779029472 -1.2123092E-02 1.8870735E-02 | |
| 115 -115.9939922604 8.8391069E-01 1.2359915E-01 | |
| 116 -116.7918362266 -7.9784397E-01 7.1157649E-02 | |
| 117 -116.8657691729 -7.3932946E-02 3.1983396E-02 | |
| 118 -116.8778242494 -1.2055076E-02 1.8976820E-02 | |
| 119 -115.9986785753 8.7914567E-01 1.2314218E-01 | |
| 120 -116.7925360069 -7.9385743E-01 7.0889528E-02 | |
| 121 -116.8657754575 -7.3239451E-02 3.1976848E-02 | |
| 122 -116.8777507599 -1.1975302E-02 1.9077151E-02 | |
| 123 -116.0059521173 8.7179864E-01 1.2251252E-01 | |
| 124 -116.7933215242 -7.8736941E-01 7.0586973E-02 | |
| 125 -116.8658246851 -7.2503161E-02 3.1933573E-02 | |
| 126 -116.8776987044 -1.1874019E-02 1.9148574E-02 | |
| 127 -116.0160630884 8.6163562E-01 1.2170271E-01 | |
| 128 -116.7942712858 -7.7820820E-01 7.0219369E-02 | |
| 129 -116.8659369138 -7.1665628E-02 3.1836098E-02 | |
| 130 -116.8776691520 -1.1732238E-02 1.9188902E-02 | |
| 131 -116.0288521124 8.4881704E-01 1.2072164E-01 | |
| 132 -116.7954341869 -7.6658207E-01 6.9766633E-02 | |
| 133 -116.8661107229 -7.0676536E-02 3.1684948E-02 | |
| 134 -116.8776564516 -1.1545729E-02 1.9205690E-02 | |
| 135 -116.0441002107 8.3355624E-01 1.1957649E-01 | |
| 136 -116.7968051256 -7.5270491E-01 6.9229001E-02 | |
| 137 -116.8663370485 -6.9531923E-02 3.1487135E-02 | |
| 138 -116.8776568841 -1.1319836E-02 1.9204022E-02 | |
| 139 -116.0612983832 8.1635850E-01 1.1829580E-01 | |
| 140 -116.7983453594 -7.3704698E-01 6.8619779E-02 | |
| 141 -116.8666040268 -6.8258667E-02 3.1252162E-02 | |
| 142 -116.8776679884 -1.1063962E-02 1.9187319E-02 | |
| 143 -116.0796738975 7.9799409E-01 1.1692867E-01 | |
| 144 -116.7999948122 -7.2032091E-01 6.7961088E-02 | |
| 145 -116.8668974405 -6.6902628E-02 3.0991791E-02 | |
| 146 -116.8776875459 -1.0790105E-02 1.9158712E-02 | |
| 147 -116.0984449538 7.7924259E-01 1.1552703E-01 | |
| 148 -116.8016912772 -7.0324632E-01 6.7276664E-02 | |
| 149 -116.8672036521 -6.5512375E-02 3.0717600E-02 | |
| 150 -116.8777136207 -1.0509969E-02 1.9120968E-02 | |
| 151 -116.1169636989 7.6074992E-01 1.1413550E-01 | |
| 152 -116.8033822808 -6.8641858E-01 6.6587202E-02 | |
| 153 -116.8675115560 -6.4129275E-02 3.0439271E-02 | |
| 154 -116.8777446116 -1.0233056E-02 1.9076406E-02 | |
| 155 -116.1347703764 7.4297424E-01 1.1278708E-01 | |
| 156 -116.8050297776 -6.7025940E-01 6.5908306E-02 | |
| 157 -116.8678132600 -6.2783482E-02 3.0163912E-02 | |
| 158 -116.8777792661 -9.9660061E-03 1.9026877E-02 | |
| 159 -116.1515850128 7.2619425E-01 1.1150299E-01 | |
| 160 -116.8066097769 -6.5502476E-01 6.5250361E-02 | |
| 161 -116.8681038396 -6.1494063E-02 2.9896164E-02 | |
| 162 -116.8778166439 -9.7128043E-03 1.8973808E-02 | |
| 163 -116.1672759092 7.1054073E-01 1.1029431E-01 | |
| 164 -116.8081099519 -6.4083404E-01 6.4619243E-02 | |
| 165 -116.8683807554 -6.0270804E-02 2.9638615E-02 | |
| 166 -116.8778560745 -9.4753190E-03 1.8918264E-02 | |
| 167 -116.1818194252 6.9603665E-01 1.0916437E-01 | |
| 168 -116.8095265432 -6.2770712E-01 6.4017379E-02 | |
| 169 -116.8686431778 -5.9116635E-02 2.9392332E-02 | |
| 170 -116.8778971082 -9.2539305E-03 1.8861011E-02 | |
| 171 -116.1952650332 6.8263207E-01 1.0811098E-01 | |
| 172 -116.8108616257 -6.1559659E-01 6.3444739E-02 | |
| 173 -116.8688914180 -5.8029792E-02 2.9157327E-02 | |
| 174 -116.8779394784 -9.0480604E-03 1.8802580E-02 | |
| 175 -116.2077054460 6.7023403E-01 1.0712850E-01 | |
| 176 -116.8121207957 -6.0441535E-01 6.2899719E-02 | |
| 177 -116.8691264629 -5.7005667E-02 2.8932953E-02 | |
| 178 -116.8779830651 -8.8566021E-03 1.8743310E-02 | |
| 179 -116.2192560814 6.5872698E-01 1.0620924E-01 | |
| 180 -116.8133115602 -5.9405548E-01 6.2379779E-02 | |
| 181 -116.8693496592 -5.6038099E-02 2.8718183E-02 | |
| 182 -116.8780278722 -8.6782129E-03 1.8683393E-02 | |
| 183 -116.2300392777 6.4798859E-01 1.0534470E-01 | |
| 184 -116.8144421210 -5.8440284E-01 6.1881952E-02 | |
| 185 -116.8695624799 -5.5120359E-02 2.8511824E-02 | |
| 186 -116.8780740064 -8.5115265E-03 1.8622905E-02 | |
| 187 -116.2401758008 6.3789821E-01 1.0452622E-01 | |
| 188 -116.8155206972 -5.7534490E-01 6.1403137E-02 | |
| 189 -116.8697663981 -5.4245701E-02 2.8312637E-02 | |
| 190 -116.8781216690 -8.3552708E-03 1.8561824E-02 | |
| 191 -116.2497783107 6.2834336E-01 1.0374552E-01 | |
| 192 -116.8165550247 -5.6677671E-01 6.0940328E-02 | |
| 193 -116.8699627945 -5.3407770E-02 2.8119429E-02 | |
| 194 -116.8781711482 -8.2083537E-03 1.8500053E-02 | |
| 195 -116.2589499287 6.1922122E-01 1.0299486E-01 | |
| 196 -116.8175522178 -5.5860229E-01 6.0490691E-02 | |
| 197 -116.8701529345 -5.2600717E-02 2.7931082E-02 | |
| 198 -116.8782228252 -8.0698907E-03 1.8437422E-02 | |
| 199 -116.2677825795 6.1044025E-01 1.0226721E-01 | |
| 200 -116.8185186386 -5.5073606E-01 6.0051635E-02 | |
| 201 -116.8703379454 -5.1819307E-02 2.7746580E-02 | |
| 202 -116.8782771800 -7.9392346E-03 1.8373691E-02 | |
| 203 -116.2763591306 6.0191805E-01 1.0155609E-01 | |
| 204 -116.8194600240 -5.4310089E-01 5.9620773E-02 | |
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| 206 -116.8783348130 -7.8159700E-03 1.8308545E-02 | |
| 207 -116.2847541851 5.9358063E-01 1.0085555E-01 | |
| 208 -116.8203815340 -5.3562735E-01 5.9195906E-02 | |
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| 210 -116.8783964699 -7.6999282E-03 1.8241581E-02 | |
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| 212 -116.8212880085 -5.2824992E-01 5.8774919E-02 | |
| 213 -116.8708719046 -4.9583896E-02 2.7207122E-02 | |
| 214 -116.8784630894 -7.5911848E-03 1.8172283E-02 | |
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| 224 -116.8239656956 -5.0602690E-01 5.7513068E-02 | |
| 225 -116.8713927859 -4.7427090E-02 2.6670596E-02 | |
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| 227 -116.3265467509 5.5215991E-01 9.7298487E-02 | |
| 228 -116.8248636074 -4.9831686E-01 5.7083612E-02 | |
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| 230 -116.8788096764 -7.2414085E-03 1.7854667E-02 | |
| 231 -116.3355233604 5.4328632E-01 9.6518457E-02 | |
| 232 -116.8257780516 -4.9025469E-01 5.6642876E-02 | |
| 233 -116.8717473174 -4.5969266E-02 2.6299394E-02 | |
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| 235 -116.3450944021 5.3383528E-01 9.5680169E-02 | |
| 236 -116.8267233331 -4.8162893E-01 5.6183628E-02 | |
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| 238 -116.8790733760 -7.1406846E-03 1.7647516E-02 | |
| 239 -116.3556419471 5.2343143E-01 9.4748232E-02 | |
| 240 -116.8277234564 -4.7208151E-01 5.5693611E-02 | |
| 241 -116.8721290230 -4.4405567E-02 2.5894133E-02 | |
| 242 -116.8792522126 -7.1231896E-03 1.7517868E-02 | |
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| 247 -116.3834807285 4.9600781E-01 9.2245671E-02 | |
| 248 -116.8301266459 -4.4664592E-01 5.4498278E-02 | |
| 249 -116.8726002486 -4.2473603E-02 2.5385678E-02 | |
| 250 -116.8798349249 -7.2346763E-03 1.7131419E-02 | |
| 251 -116.4069247622 4.7291016E-01 9.0086997E-02 | |
| 252 -116.8319155052 -4.2499074E-01 5.3591473E-02 | |
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| 254 -116.8804592478 -7.5113571E-03 1.6749937E-02 | |
| 255 -116.4560879693 4.2437128E-01 8.5391934E-02 | |
| 256 -116.8353333941 -3.7924542E-01 5.1815411E-02 | |
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| 258 -116.8823223530 -8.7263814E-03 1.5670947E-02 | |
| 259 -116.6591458079 2.2317655E-01 6.2536654E-02 | |
| 260 -116.8494787428 -1.9033293E-01 4.3705215E-02 | |
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| 263 -116.8727077976 1.6384306E-02 2.5242376E-02 | |
| 264 -116.8966091960 -2.3901398E-02 2.6455145E-03 | |
| 265 -116.8770944685 1.9514727E-02 1.9912306E-02 | |
| 266 -116.2025300409 6.7456443E-01 1.0755739E-01 | |
| 267 -116.8236855592 -6.2115552E-01 5.7628220E-02 | |
| 268 -116.8714262248 -4.7740666E-02 2.6607807E-02 | |
| 269 -116.8803241031 -8.8978783E-03 1.6829896E-02 | |
| 270 -116.1867409560 6.9358315E-01 1.0880054E-01 | |
| 271 -116.8227472031 -6.3600625E-01 5.8074955E-02 | |
| 272 -116.8710829267 -4.8335724E-02 2.6962417E-02 | |
| 273 -116.8791959199 -8.1129933E-03 1.7554874E-02 | |
| 274 -116.2392737656 6.3992215E-01 1.0461361E-01 | |
| 275 -116.8255922772 -5.8631851E-01 5.6720573E-02 | |
| 276 -116.8716106943 -4.6018417E-02 2.6421218E-02 | |
| 277 -116.8792050216 -7.5943272E-03 1.7548066E-02 | |
| 278 -116.3387707521 5.4043427E-01 9.6240242E-02 | |
| 279 -116.8310838166 -4.9231306E-01 5.4007339E-02 | |
| 280 -116.8726769846 -4.1593168E-02 2.5289092E-02 | |
| 281 -116.8799767930 -7.2998084E-03 1.7040651E-02 | |
| 282 -116.4469890958 4.3298770E-01 8.6282096E-02 | |
| 283 -116.8374348345 -3.9044574E-01 5.0686707E-02 | |
| 284 -116.8738653050 -3.6430471E-02 2.3962890E-02 | |
| 285 -116.8824687918 -8.6034868E-03 1.5585219E-02 | |
| 286 -116.7317285061 1.5074029E-01 5.2070861E-02 | |
| 287 -116.8563835113 -1.2465501E-01 3.9132763E-02 | |
| 288 -116.8770012795 -2.0617768E-02 2.0045488E-02 | |
| 289 -116.7718118162 1.0518946E-01 4.5300704E-02 | |
| 290 -116.8599613087 -8.8149493E-02 3.6539106E-02 | |
| 291 -116.8775247310 -1.7563422E-02 1.9317139E-02 | |
| 292 -116.5649242445 3.1260049E-01 7.4010383E-02 | |
| 293 -116.8458245491 -2.8090030E-01 4.5924744E-02 | |
| 294 -116.8753711497 -2.9546601E-02 2.2160752E-02 | |
| 295 -116.8953363415 -1.9965192E-02 5.2446893E-03 | |
| 296 -116.8776330202 1.7703321E-02 1.9160509E-02 | |
| 297 -116.3200360504 5.5759697E-01 9.7870415E-02 | |
| 298 -116.8329549119 -5.1291886E-01 5.3041385E-02 | |
| 299 -116.8730988868 -4.0143975E-02 2.4813514E-02 | |
| 300 -116.8826781382 -9.5792514E-03 1.5463704E-02 | |
| ------------------------------------------------------------ | |
| total: 21.217 sec | |
| ################################################## | |
| frag_idx: 5 | |
| num atoms in frag: 53 | |
| num broken bonds: 2 | |
| ------------------------------------------------------------ | |
| cycle total energy energy error density error | |
| ------------------------------------------------------------ | |
| 1 -85.84186922926 -8.6686621E+01 6.2692646E-01 | |
| 2 -86.83334119651 -9.9147197E-01 3.3944102E-01 | |
| 3 -86.85329395683 -1.9952760E-02 1.3292299E-01 | |
| 4 -86.85967334160 -6.3793848E-03 2.4751718E-02 | |
| 5 -86.86423772739 -4.5643858E-03 5.5655618E-03 | |
| 6 -86.86445810071 -2.2037332E-04 1.6732217E-03 | |
| 7 -86.86447409791 -1.5997196E-05 4.9975115E-04 | |
| 8 -86.86447503933 -9.4142484E-07 1.5461168E-04 | |
| 9 -86.86447513504 -9.5706554E-08 5.2994992E-05 | |
| 10 -86.86447514508 -1.0041077E-08 1.2513054E-05 | |
| 11 -86.86447514597 -8.8620311E-10 4.0864368E-06 | |
| 12 -86.86447514608 -1.0773249E-10 1.4988524E-06 | |
| 13 -86.86447514609 -1.2221335E-11 3.1324264E-07 | |
| 14 -86.86447514609 -4.8316906E-13 9.3300309E-08 | |
| ------------------------------------------------------------ | |
| total: 0.213 sec | |
| ################################################## |
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