parent
29116e3053
commit
87d2e62c1a
518 changed files with 2013 additions and 1473954 deletions
@ -1,298 +0,0 @@ |
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# |
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# Number of atoms |
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# |
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71 |
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# |
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# The current total energy in Eh |
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# |
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-106.584609849900 |
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# |
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# The current gradient in Eh/bohr |
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# |
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0.000012434938 |
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0.000003391057 |
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-0.000003321356 |
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-0.000008112395 |
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-0.000019366935 |
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-0.000007027411 |
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0.000007702114 |
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0.000028151841 |
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-0.000027730849 |
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0.000020687858 |
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0.000008675811 |
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-0.000005742211 |
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-0.000003903790 |
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-0.000048421805 |
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0.000047709565 |
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0.000048246564 |
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-0.000061127583 |
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-0.000026271659 |
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-0.000053925571 |
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0.000001575583 |
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-0.000028196995 |
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0.000031648291 |
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0.000032801706 |
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0.000033036343 |
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0.000004141107 |
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-0.000007283302 |
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-0.000038075314 |
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-0.000021083590 |
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-0.000005497721 |
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0.000049420434 |
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-0.000017643399 |
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-0.000038472445 |
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-0.000054995889 |
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0.000018370442 |
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0.000096795823 |
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0.000120899036 |
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0.000044028453 |
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-0.000126763553 |
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-0.000194650689 |
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0.000053839849 |
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0.000205225883 |
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0.000002118298 |
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0.000018980627 |
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-0.000128205259 |
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-0.000007485304 |
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-0.000021195777 |
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0.000034682283 |
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0.000015893514 |
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-0.000023781656 |
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0.000033871956 |
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0.000011669556 |
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0.000000386219 |
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0.000008394600 |
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0.000005492788 |
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0.000014347190 |
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-0.000011121906 |
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-0.000020725502 |
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0.000028144657 |
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0.000005693398 |
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0.000007215545 |
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-0.000001836192 |
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-0.000004941521 |
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0.000004275985 |
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-0.000012167056 |
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0.000003681707 |
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0.000028555709 |
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0.000004748171 |
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0.000002822717 |
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-0.000014198526 |
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-0.000000946476 |
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-0.000012165884 |
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-0.000011377097 |
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0.000013512852 |
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0.000017045835 |
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0.000008970975 |
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0.000028257524 |
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-0.000004051596 |
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0.000008277547 |
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-0.000026984700 |
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-0.000009038531 |
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0.000010110245 |
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0.000000197894 |
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0.000020728949 |
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0.000016549328 |
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-0.000025451848 |
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0.000004278239 |
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0.000057828924 |
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0.000004777463 |
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0.000040500942 |
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0.000104267579 |
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0.000029917255 |
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0.000004952904 |
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0.000003744939 |
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0.000017547022 |
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0.000013701618 |
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0.000028931679 |
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0.000006626910 |
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-0.000004777434 |
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0.000006815630 |
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0.000003961274 |
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0.000023762434 |
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0.000012167392 |
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0.000001455137 |
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0.000000234290 |
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-0.000008772200 |
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0.000030181576 |
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0.000000661606 |
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0.000021309682 |
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0.000010348427 |
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-0.000017662625 |
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-0.000006468910 |
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0.000000526887 |
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0.000007442540 |
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0.000009541652 |
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-0.000020497364 |
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-0.000006940906 |
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0.000007347513 |
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-0.000012573760 |
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-0.000009734241 |
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0.000014933254 |
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0.000038977278 |
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-0.000026645418 |
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0.000000488223 |
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-0.000012232614 |
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0.000011965820 |
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-0.000004627710 |
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-0.000002394198 |
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-0.000010603484 |
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0.000007846102 |
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-0.000009920215 |
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-0.000016237820 |
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-0.000014228781 |
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0.000004245497 |
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-0.000001564989 |
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-0.000012650798 |
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-0.000041025624 |
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-0.000025167468 |
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0.000006722300 |
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0.000046596824 |
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-0.000019310143 |
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0.000029395265 |
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0.000045374628 |
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-0.000025632836 |
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-0.000033267220 |
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0.000011713308 |
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-0.000002140626 |
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-0.000025639450 |
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0.000059997407 |
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0.000009319352 |
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-0.000017151742 |
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0.000000217840 |
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0.000007257631 |
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0.000003887648 |
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-0.000004172665 |
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-0.000000782613 |
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0.000005493576 |
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0.000001443301 |
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-0.000003562666 |
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-0.000002247086 |
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0.000006128976 |
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-0.000007962565 |
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-0.000008306052 |
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0.000009109571 |
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0.000007573836 |
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0.000011780771 |
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0.000003616352 |
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0.000003652743 |
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0.000002111423 |
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0.000002437966 |
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-0.000005402791 |
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0.000000266564 |
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-0.000000670810 |
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-0.000008506876 |
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-0.000000943392 |
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0.000000110232 |
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0.000001979165 |
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0.000002851888 |
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0.000004688478 |
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-0.000013946253 |
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0.000001286540 |
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-0.000001401167 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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6 11.2976954 -5.0017672 8.4371308 |
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6 11.0509311 -4.0792889 6.1090126 |
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6 13.1540058 -2.6430107 4.8625477 |
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6 13.1597995 -2.8777150 1.9936868 |
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6 15.1546219 -1.1263409 0.8637619 |
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6 17.6203873 -1.0170415 2.3000566 |
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6 19.6564325 0.2491804 1.2241563 |
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6 19.3913950 1.5060812 -1.3092213 |
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6 21.2541549 3.6794332 -1.5635075 |
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6 23.9337083 2.7129031 -1.1910463 |
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6 24.2045614 1.4245254 1.3293362 |
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6 26.5115020 1.2866485 2.5048470 |
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6 28.8489214 2.3977280 1.3144035 |
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6 31.2520199 1.0766343 2.1982040 |
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6 31.3449754 0.9087994 5.0205233 |
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6 33.5472880 1.1850790 6.3640989 |
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6 33.5637083 0.9112333 8.9901628 |
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6 31.4207001 0.1818695 10.2586412 |
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6 31.3458939 -0.0462455 13.0844216 |
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6 29.6808842 -2.2555045 13.8892542 |
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6 27.1271596 -2.1300246 12.6595943 |
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6 25.0168125 -2.9903880 13.8426831 |
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6 22.6404610 -3.1071390 12.5965218 |
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6 20.4742185 -3.9238279 13.8245708 |
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6 18.1716319 -4.1394626 12.5523201 |
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6 15.9418606 -4.9688687 13.7721626 |
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6 13.7360138 -5.2207298 12.4684839 |
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6 13.6244071 -4.6908479 9.8573353 |
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6 15.7769574 -3.8755586 8.6190088 |
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6 18.0646532 -3.5590489 9.9264230 |
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6 20.2407107 -2.6461696 8.6668692 |
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6 20.0799929 -1.8191309 6.0801622 |
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6 17.8425748 -2.0751015 4.7116232 |
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6 15.7113081 -3.6024583 5.7981547 |
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6 22.2124751 -0.6888503 4.9315975 |
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6 22.0130884 0.3363498 2.4696658 |
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6 24.5556623 -0.6063741 6.2267317 |
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6 26.7219958 0.2671703 4.9788244 |
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6 29.0871413 0.3008503 6.2918244 |
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6 29.1697686 -0.2476772 8.8963453 |
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6 26.9775884 -1.2326491 10.1232524 |
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6 24.7063874 -1.4311708 8.7885134 |
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6 22.5113334 -2.3977291 9.9982805 |
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1 9.7544856 -5.9693088 9.3617779 |
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1 9.2937198 -4.2368022 5.0804643 |
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1 12.9540855 -0.6329911 5.3637331 |
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1 11.3092812 -2.3929766 1.2167501 |
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1 13.5614090 -4.8376943 1.4810634 |
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1 14.3795316 0.7942325 0.8073748 |
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1 15.5208897 -1.6953762 -1.0872227 |
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1 17.4763398 2.2249853 -1.5583675 |
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1 19.7377362 0.1183421 -2.8070845 |
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1 21.0684044 4.5652009 -3.4182204 |
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1 20.8372925 5.1036746 -0.1277104 |
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1 24.3986179 1.3752891 -2.7023864 |
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1 25.2451783 4.2975782 -1.3228111 |
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1 28.9498742 4.4037633 1.8249291 |
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1 28.7473058 2.2707274 -0.7395327 |
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1 31.2780246 -0.8490839 1.4348896 |
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1 32.9135704 2.0609555 1.4716791 |
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1 35.2831294 1.6431850 5.3896627 |
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1 35.2927237 1.2488418 10.0242375 |
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1 30.5604894 1.7082233 13.8570036 |
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1 33.2523021 -0.2666997 13.8417996 |
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1 30.5846345 -4.0249842 13.3013778 |
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1 29.4863693 -2.3052609 15.9426435 |
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1 25.1198110 -3.6551926 15.7728153 |
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1 20.5674127 -4.4160414 15.8055454 |
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1 16.0297784 -5.4105727 15.7642288 |
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1 12.0384136 -5.8504567 13.4144756 |
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1 15.9384454 -5.5454457 5.0555804 |
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@ -1,73 +0,0 @@ |
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71 |
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Coordinates from ORCA-job cmmd |
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C 5.97848292227904 -2.64682122276911 4.46473733913830 |
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C 5.84790084724943 -2.15866672146033 3.23275021415626 |
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C 6.96080005815379 -1.39862102621101 2.57314942053880 |
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C 6.96386594614745 -1.52282120155028 1.05501363093393 |
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C 8.01948053588850 -0.59603395259741 0.45708310508559 |
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C 9.32430737085525 -0.53819516247474 1.21713753339898 |
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C 10.40173605767687 0.13186057020019 0.64779562191024 |
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C 10.26148427591736 0.79698386697550 -0.69281006629740 |
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C 11.24721433432398 1.94707216289516 -0.82737253044232 |
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C 12.66517295020455 1.43560651499299 -0.63027453120388 |
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C 12.80850223257784 0.75382639523883 0.70345443684858 |
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C 14.02928262082641 0.68086508196686 1.32550791795183 |
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C 15.26619168199529 1.26882298316129 0.69555237740619 |
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C 16.53785665556502 0.56973034535385 1.16323947693111 |
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C 16.58704658600130 0.48091595264054 2.65674651101873 |
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C 17.75246023074004 0.62711680775512 3.36773608410543 |
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C 17.76114946247022 0.48220387222681 4.75738922945350 |
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C 16.62711838321354 0.09624117050565 5.42863910220794 |
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C 16.58753261377575 -0.02447208294616 6.92397771989722 |
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C 15.70644744063530 -1.19356156918612 7.34987676603452 |
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C 14.35507456107774 -1.12716046730315 6.69916874499826 |
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C 13.23832700657148 -1.58244519711857 7.32523241601003 |
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C 11.98081595795971 -1.64422714244578 6.66579222406349 |
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C 10.83448978337768 -2.07640029731820 7.31564776809629 |
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C 9.61601342462801 -2.19050924838847 6.64240169897696 |
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C 8.43606928602578 -2.62941209208893 7.28791457516977 |
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C 7.26878545045833 -2.76269121637430 6.59803747846171 |
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C 7.20972573453389 -2.48228979441454 5.21627717090888 |
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C 8.34880625528048 -2.05085726538503 4.56098301260707 |
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C 9.55940277123032 -1.88336758566790 5.25283679344501 |
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C 10.71092279368064 -1.40029264276640 4.58630964227842 |
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C 10.62587457726097 -0.96264262550886 3.21748328506328 |
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C 9.44188394504274 -1.09809639581324 2.49328362980176 |
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C 8.31406613942317 -1.90633885016553 3.06825129746761 |
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C 11.75433555668981 -0.36452388611557 2.60968898332605 |
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C 11.64882464129668 0.17798865470172 1.30689085634491 |
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C 12.99429682216915 -0.32087933760251 3.29504450611523 |
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C 14.14067115232695 0.14138044646240 2.63468040283324 |
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C 15.39225224524583 0.15920311616137 3.32949007692182 |
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C 15.43597673333186 -0.13106510802484 4.70774317896792 |
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C 14.27592490742450 -0.65228980512658 5.35699445263271 |
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C 13.07405711851004 -0.75734295262974 4.65068097814951 |
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C 11.91248454724954 -1.26882361302687 5.29086217556897 |
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H 5.16185143514081 -3.15882215729037 4.95403949008511 |
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H 4.91802467599078 -2.24201913845910 2.68846591450517 |
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H 6.85500679826839 -0.33496448330993 2.83836530526916 |
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H 5.98461386444324 -1.26630869356802 0.64387641820013 |
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H 7.17638852989058 -2.55999758194727 0.78374501060828 |
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H 7.60932040336028 0.42028974688182 0.42724433109965 |
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H 8.21330108761868 -0.89715441920766 -0.57533346212512 |
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H 9.24808071143430 1.17741152364752 -0.82465256537855 |
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H 10.44476012626449 0.06262393035398 -1.48544516274204 |
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H 11.14891940878957 2.41580026352334 -1.80884434866177 |
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H 11.02662027705112 2.70074828394699 -0.06758141173515 |
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H 12.91119250845211 0.72777163749630 -1.43004131122708 |
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H 13.35917297596527 2.27418042402556 -0.70000147983408 |
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H 15.31961363016889 2.33037115147470 0.96571086165418 |
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H 15.21241904613515 1.20161717795566 -0.39134387501925 |
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H 16.55161773026214 -0.44931583271431 0.75931087110127 |
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H 17.41711129166774 1.09061065318135 0.77877902014267 |
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H 18.67102790036752 0.86953605388811 2.85208666734182 |
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H 18.67610500266945 0.66085864065976 5.30459803675925 |
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H 16.17191446950705 0.90395283201875 7.33281050670623 |
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H 17.59636041899511 -0.14113141823571 7.32476486198412 |
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H 16.18469147913577 -2.12992990498067 7.03878599101778 |
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H 15.60351461488460 -1.21989151110030 8.43648360238666 |
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H 13.29283143296124 -1.93424461794932 8.34661439239236 |
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H 10.88380604831301 -2.33686848565543 8.36393437140590 |
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H 8.48259336596857 -2.86315175237683 8.34207056876517 |
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H 6.37045410726021 -3.09592833661734 7.09863476621227 |
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H 8.43426204174167 -2.93452346439970 2.67529792180339 |
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File diff suppressed because it is too large
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@ -1,71 +0,0 @@ |
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-0.04217847 |
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-0.04290674 |
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-0.00833544 |
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-0.04834424 |
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-0.04824291 |
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-0.00886872 |
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-0.04859533 |
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-0.04058975 |
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-0.04807889 |
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-0.01102690 |
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-0.01236832 |
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-0.04508654 |
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-0.00031105 |
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-0.04300191 |
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-0.04183275 |
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-0.00125066 |
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-0.04430427 |
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-0.04436281 |
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0.00681281 |
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-0.05585292 |
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0.01188300 |
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0.00909741 |
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0.03163018 |
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0.03081475 |
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0.03480601 |
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0.02872946 |
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0.02700014 |
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0.03474261 |
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0.03314557 |
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0.03540163 |
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0.03664342 |
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0.03070310 |
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0.03684641 |
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0.02819675 |
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0.02980316 |
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0.04742482 |
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@ -1,298 +0,0 @@ |
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# |
||||
# Number of atoms |
||||
# |
||||
71 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-106.196831730670 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
0.000674227956 |
||||
0.000680444598 |
||||
-0.000621186098 |
||||
0.001616919200 |
||||
0.000452590030 |
||||
0.001106420163 |
||||
-0.000331875650 |
||||
-0.003766368988 |
||||
-0.000920006064 |
||||
0.000552182022 |
||||
0.001510645235 |
||||
0.001497012134 |
||||
0.001155354300 |
||||
-0.001532226013 |
||||
0.000984783012 |
||||
-0.000568179895 |
||||
-0.000046601034 |
||||
-0.000517010439 |
||||
-0.000061055401 |
||||
0.000795138662 |
||||
-0.001331170225 |
||||
0.000264848844 |
||||
0.001060222727 |
||||
0.002361365830 |
||||
0.000692250217 |
||||
-0.002344109916 |
||||
-0.000208407174 |
||||
-0.000841845562 |
||||
0.000888569825 |
||||
0.002135620281 |
||||
-0.000492952695 |
||||
0.000622951310 |
||||
-0.000916780243 |
||||
0.000890703542 |
||||
0.000543161148 |
||||
-0.000353464846 |
||||
-0.000629810546 |
||||
-0.002423559792 |
||||
0.000239437400 |
||||
-0.001383784608 |
||||
0.001029843702 |
||||
0.002088063072 |
||||
0.001297200269 |
||||
0.000232855919 |
||||
-0.001369415920 |
||||
-0.001538861413 |
||||
-0.000406800302 |
||||
0.001953764316 |
||||
-0.001423170738 |
||||
-0.000299736581 |
||||
-0.002010535112 |
||||
0.001221807696 |
||||
0.000320479951 |
||||
0.001462345388 |
||||
-0.000573103651 |
||||
-0.001567618653 |
||||
-0.001919534563 |
||||
-0.001275903593 |
||||
0.001911570932 |
||||
-0.001203076478 |
||||
0.000852740021 |
||||
-0.000809414147 |
||||
0.002033476622 |
||||
-0.000840225924 |
||||
0.000711748649 |
||||
-0.002846580877 |
||||
0.000327778682 |
||||
-0.000483676034 |
||||
0.001697544033 |
||||
-0.000329215074 |
||||
0.000453413512 |
||||
-0.002234600124 |
||||
0.000039347681 |
||||
-0.000373354707 |
||||
0.001630186534 |
||||
-0.000554000242 |
||||
0.000240485021 |
||||
-0.001568734425 |
||||
0.001591999708 |
||||
0.000304688525 |
||||
-0.000271873765 |
||||
-0.001147353652 |
||||
-0.000114076198 |
||||
0.000329494468 |
||||
0.000666711916 |
||||
0.000260413582 |
||||
-0.001310991848 |
||||
-0.000272557884 |
||||
-0.000201021748 |
||||
0.000219282328 |
||||
-0.000185675804 |
||||
0.000201365226 |
||||
-0.000355359878 |
||||
0.000469259216 |
||||
0.000236371437 |
||||
-0.000094750991 |
||||
-0.000670098056 |
||||
-0.000382643905 |
||||
0.000653453990 |
||||
-0.000106180509 |
||||
0.002808074660 |
||||
0.001252724466 |
||||
0.000241209149 |
||||
-0.000002837353 |
||||
0.000305548635 |
||||
0.000267522340 |
||||
-0.000010442664 |
||||
0.000150849711 |
||||
-0.000487198141 |
||||
-0.000251280421 |
||||
0.000280259036 |
||||
0.000258960633 |
||||
0.000378830486 |
||||
-0.000158373267 |
||||
0.000176347289 |
||||
0.000140295005 |
||||
-0.000116005045 |
||||
0.000215869330 |
||||
0.000011474622 |
||||
0.000098099163 |
||||
0.000110930373 |
||||
-0.000185380719 |
||||
0.000283172717 |
||||
-0.000435356264 |
||||
0.000093839187 |
||||
-0.000370892491 |
||||
0.000168091211 |
||||
0.000138285114 |
||||
-0.000185785903 |
||||
0.002481785016 |
||||
0.001203829079 |
||||
-0.001062727571 |
||||
0.002480644873 |
||||
0.000269609705 |
||||
0.001509367765 |
||||
0.000394551009 |
||||
-0.001109718451 |
||||
-0.000040711253 |
||||
0.000774378703 |
||||
-0.000617269228 |
||||
0.000317011161 |
||||
-0.000120474272 |
||||
0.001477502339 |
||||
0.000894005337 |
||||
0.000654745008 |
||||
-0.000639647752 |
||||
0.000706281819 |
||||
0.000319539640 |
||||
0.000553662910 |
||||
0.001229862639 |
||||
0.001511780954 |
||||
-0.000871744005 |
||||
0.000565687802 |
||||
0.000300550028 |
||||
0.000524559535 |
||||
0.001041233511 |
||||
-0.000005920964 |
||||
-0.000019088603 |
||||
0.001079955000 |
||||
0.000489413086 |
||||
-0.001626088079 |
||||
-0.000745379269 |
||||
-0.000667113572 |
||||
0.000127697979 |
||||
0.000996572235 |
||||
-0.000910573302 |
||||
-0.001313144674 |
||||
0.000644173881 |
||||
-0.000338135533 |
||||
-0.000904375066 |
||||
0.000659953845 |
||||
-0.000348241768 |
||||
-0.000150943133 |
||||
0.001548975949 |
||||
-0.000457891780 |
||||
0.000640386799 |
||||
0.000764492375 |
||||
-0.000608245787 |
||||
-0.000863288259 |
||||
0.000964407254 |
||||
-0.002625852378 |
||||
-0.000664439863 |
||||
0.000984196489 |
||||
-0.002623847741 |
||||
-0.000550082411 |
||||
-0.001080096568 |
||||
-0.000183001346 |
||||
-0.000726152499 |
||||
-0.000721430853 |
||||
-0.000907216317 |
||||
0.000545642701 |
||||
-0.000946654513 |
||||
-0.000531366740 |
||||
0.000807431985 |
||||
-0.000409195783 |
||||
-0.000478822589 |
||||
-0.000326310394 |
||||
-0.001325318294 |
||||
-0.000182611548 |
||||
0.001001948384 |
||||
-0.002754299389 |
||||
-0.000115345797 |
||||
0.000694234257 |
||||
-0.002772804129 |
||||
0.000229660758 |
||||
0.000697944269 |
||||
-0.002825157839 |
||||
0.002164757283 |
||||
0.000898137312 |
||||
-0.001549300120 |
||||
-0.000301001215 |
||||
0.000113095273 |
||||
0.000448530991 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 11.2976954 -5.0017672 8.4371308 |
||||
6 11.0509311 -4.0792889 6.1090126 |
||||
6 13.1540058 -2.6430107 4.8625477 |
||||
6 13.1597995 -2.8777150 1.9936868 |
||||
6 15.1546219 -1.1263409 0.8637619 |
||||
6 17.6203873 -1.0170415 2.3000566 |
||||
6 19.6564325 0.2491804 1.2241563 |
||||
6 19.3913950 1.5060812 -1.3092213 |
||||
6 21.2541549 3.6794332 -1.5635075 |
||||
6 23.9337083 2.7129031 -1.1910463 |
||||
6 24.2045614 1.4245254 1.3293362 |
||||
6 26.5115020 1.2866485 2.5048470 |
||||
6 28.8489214 2.3977280 1.3144035 |
||||
6 31.2520199 1.0766343 2.1982040 |
||||
6 31.3449754 0.9087994 5.0205233 |
||||
6 33.5472880 1.1850790 6.3640989 |
||||
6 33.5637083 0.9112333 8.9901628 |
||||
6 31.4207001 0.1818695 10.2586412 |
||||
6 31.3458939 -0.0462455 13.0844216 |
||||
6 29.6808842 -2.2555045 13.8892542 |
||||
6 27.1271596 -2.1300246 12.6595943 |
||||
6 25.0168125 -2.9903880 13.8426831 |
||||
6 22.6404610 -3.1071390 12.5965218 |
||||
6 20.4742185 -3.9238279 13.8245708 |
||||
6 18.1716319 -4.1394626 12.5523201 |
||||
6 15.9418606 -4.9688687 13.7721626 |
||||
6 13.7360138 -5.2207298 12.4684839 |
||||
6 13.6244071 -4.6908479 9.8573353 |
||||
6 15.7769574 -3.8755586 8.6190088 |
||||
6 18.0646532 -3.5590489 9.9264230 |
||||
6 20.2407107 -2.6461696 8.6668692 |
||||
6 20.0799929 -1.8191309 6.0801622 |
||||
6 17.8425748 -2.0751015 4.7116232 |
||||
6 15.7113081 -3.6024583 5.7981547 |
||||
6 22.2124751 -0.6888503 4.9315975 |
||||
6 22.0130884 0.3363498 2.4696658 |
||||
6 24.5556623 -0.6063741 6.2267317 |
||||
6 26.7219958 0.2671703 4.9788244 |
||||
6 29.0871413 0.3008503 6.2918244 |
||||
6 29.1697686 -0.2476772 8.8963453 |
||||
6 26.9775884 -1.2326491 10.1232524 |
||||
6 24.7063874 -1.4311708 8.7885134 |
||||
6 22.5113334 -2.3977291 9.9982805 |
||||
1 9.7544856 -5.9693088 9.3617779 |
||||
1 9.2937198 -4.2368022 5.0804643 |
||||
1 12.9540855 -0.6329911 5.3637331 |
||||
1 11.3092812 -2.3929766 1.2167501 |
||||
1 13.5614090 -4.8376943 1.4810634 |
||||
1 14.3795316 0.7942325 0.8073748 |
||||
1 15.5208897 -1.6953762 -1.0872227 |
||||
1 17.4763398 2.2249853 -1.5583675 |
||||
1 19.7377362 0.1183421 -2.8070845 |
||||
1 21.0684044 4.5652009 -3.4182204 |
||||
1 20.8372925 5.1036746 -0.1277104 |
||||
1 24.3986179 1.3752891 -2.7023864 |
||||
1 25.2451783 4.2975782 -1.3228111 |
||||
1 28.9498742 4.4037633 1.8249291 |
||||
1 28.7473058 2.2707274 -0.7395327 |
||||
1 31.2780246 -0.8490839 1.4348896 |
||||
1 32.9135704 2.0609555 1.4716791 |
||||
1 35.2831294 1.6431850 5.3896627 |
||||
1 35.2927237 1.2488418 10.0242375 |
||||
1 30.5604894 1.7082233 13.8570036 |
||||
1 33.2523021 -0.2666997 13.8417996 |
||||
1 30.5846345 -4.0249842 13.3013778 |
||||
1 29.4863693 -2.3052609 15.9426435 |
||||
1 25.1198110 -3.6551926 15.7728153 |
||||
1 20.5674127 -4.4160414 15.8055454 |
||||
1 16.0297784 -5.4105727 15.7642288 |
||||
1 12.0384136 -5.8504567 13.4144756 |
||||
1 15.9384454 -5.5454457 5.0555804 |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
@ -1,223 +0,0 @@ |
||||
----------------------------------------------------------- |
||||
| ===================== | |
||||
| x T B | |
||||
| ===================== | |
||||
| S. Grimme | |
||||
| Mulliken Center for Theoretical Chemistry | |
||||
| University of Bonn | |
||||
| Aditya W. Sakti | |
||||
| Departemen Kimia | |
||||
| Universitas Pertamina | |
||||
----------------------------------------------------------- |
||||
|
||||
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
||||
|
||||
xtb is free software: you can redistribute it and/or modify it under |
||||
the terms of the GNU Lesser General Public License as published by |
||||
the Free Software Foundation, either version 3 of the License, or |
||||
(at your option) any later version. |
||||
|
||||
xtb is distributed in the hope that it will be useful, |
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of |
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
||||
GNU Lesser General Public License for more details. |
||||
|
||||
Cite this work as: |
||||
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
||||
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
||||
e01493. DOI: 10.1002/wcms.1493 |
||||
|
||||
for GFN2-xTB: |
||||
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
||||
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
||||
for GFN1-xTB: |
||||
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
||||
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
||||
for GFN0-xTB: |
||||
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
||||
DOI: 10.26434/chemrxiv.8326202.v1 |
||||
for GFN-FF: |
||||
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
||||
DOI: 10.1002/anie.202004239 |
||||
|
||||
for ALPB and GBSA implicit solvation: |
||||
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
||||
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
||||
|
||||
for DFT-D4: |
||||
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
||||
147, 034112. DOI: 10.1063/1.4993215 |
||||
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
||||
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
||||
DOI: 10.1063/1.5090222 |
||||
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
||||
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
||||
|
||||
for sTDA-xTB: |
||||
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
||||
DOI: 10.1063/1.4959605 |
||||
|
||||
in the mass-spec context: |
||||
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
||||
DOI: 10.1039/c7sc00601b |
||||
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
||||
DOI: 10.1021/acsomega.9b02011 |
||||
|
||||
for metadynamics refer to: |
||||
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
||||
DOI: 10.1021/acs.jctc.9b00143 |
||||
|
||||
for SPH calculations refer to: |
||||
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
||||
DOI: 10.1021/acs.jctc.0c01306 |
||||
|
||||
with help from (in alphabetical order) |
||||
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
||||
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
||||
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
||||
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
||||
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
||||
|
||||
* started run on 2022/08/04 at 09:43:13.535 |
||||
|
||||
------------------------------------------------- |
||||
| Calculation Setup | |
||||
------------------------------------------------- |
||||
|
||||
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --gfn 1 --acc 1.000000 |
||||
hostname : compute |
||||
calculation namespace : cmmd |
||||
coordinate file : cmmd_XTB.xyz |
||||
number of atoms : 71 |
||||
number of electrons : 200 |
||||
charge : 0 |
||||
spin : 0.0 |
||||
first test random number : 0.11018891849212 |
||||
|
||||
ID Z sym. atoms |
||||
1 6 C 1-43 |
||||
2 1 H 44-71 |
||||
|
||||
------------------------------------------------- |
||||
| G F N 1 - x T B | |
||||
------------------------------------------------- |
||||
|
||||
Reference 10.1021/acs.jctc.7b00118 |
||||
* Hamiltonian: |
||||
H0-scaling (s, p, d) 1.850000 2.250000 2.000000 |
||||
zeta-weighting 0.000000 |
||||
* Dispersion: |
||||
s8 2.400000 |
||||
a1 0.630000 |
||||
a2 5.000000 |
||||
s9 0.000000 |
||||
* Repulsion: |
||||
kExp 1.500000 |
||||
rExp 1.000000 |
||||
* Coulomb: |
||||
alpha 2.000000 |
||||
third order atomic |
||||
anisotropic false |
||||
* Halogen bond correction: |
||||
rad-scale 1.300000 |
||||
damping 0.440000 |
||||
|
||||
q/qsh data taken from xtbrestart |
||||
|
||||
................................................... |
||||
: SETUP : |
||||
:.................................................: |
||||
: # basis functions 228 : |
||||
: # atomic orbitals 228 : |
||||
: # shells 142 : |
||||
: # electrons 200 : |
||||
: # halogen bonds 0 : |
||||
: max. iterations 250 : |
||||
: Hamiltonian GFN1-xTB : |
||||
: restarted? true : |
||||
: GBSA solvation false : |
||||
: PC potential false : |
||||
: electronic temp. 300.0000000 K : |
||||
: accuracy 1.0000000 : |
||||
: -> integral cutoff 0.2500000E+02 : |
||||
: -> integral neglect 0.1000000E-07 : |
||||
: -> SCF convergence 0.1000000E-05 Eh : |
||||
: -> wf. convergence 0.2000000E-04 e : |
||||
: Broyden damping 0.4000000 : |
||||
................................................... |
||||
|
||||
iter E dE RMSdq gap omega full diag |
||||
1 -107.9721901 -0.107972E+03 0.178E-05 1.49 0.0 T |
||||
2 -107.9721901 -0.515854E-11 0.840E-06 1.49 1412.6 T |
||||
3 -107.9721901 -0.626699E-11 0.690E-06 1.49 1720.5 T |
||||
|
||||
*** convergence criteria satisfied after 3 iterations *** |
||||
|
||||
# Occupation Energy/Eh Energy/eV |
||||
------------------------------------------------------------- |
||||
1 2.0000 -0.6780197 -18.4499 |
||||
... ... ... ... |
||||
94 2.0000 -0.4299532 -11.6996 |
||||
95 2.0000 -0.4242112 -11.5434 |
||||
96 2.0000 -0.4217085 -11.4753 |
||||
97 2.0000 -0.4141609 -11.2699 |
||||
98 2.0000 -0.4065524 -11.0629 |
||||
99 2.0000 -0.4025241 -10.9532 |
||||
100 2.0000 -0.3741491 -10.1811 (HOMO) |
||||
101 -0.3193036 -8.6887 (LUMO) |
||||
102 -0.2855655 -7.7706 |
||||
103 -0.2802990 -7.6273 |
||||
104 -0.2694395 -7.3318 |
||||
105 -0.2598321 -7.0704 |
||||
... ... ... |
||||
228 0.6943959 18.8955 |
||||
------------------------------------------------------------- |
||||
HL-Gap 0.0548455 Eh 1.4924 eV |
||||
Fermi-level -0.3467264 Eh -9.4349 eV |
||||
|
||||
SCC (total) 0 d, 0 h, 0 min, 0.284 sec |
||||
SCC setup ... 0 min, 0.001 sec ( 0.327%) |
||||
Dispersion ... 0 min, 0.002 sec ( 0.752%) |
||||
classical contributions ... 0 min, 0.000 sec ( 0.124%) |
||||
integral evaluation ... 0 min, 0.058 sec ( 20.367%) |
||||
iterations ... 0 min, 0.034 sec ( 12.056%) |
||||
molecular gradient ... 0 min, 0.187 sec ( 65.718%) |
||||
printout ... 0 min, 0.002 sec ( 0.644%) |
||||
|
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
:: SUMMARY :: |
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
:: total energy -106.196831730824 Eh :: |
||||
:: gradient norm 0.015896246397 Eh/a0 :: |
||||
:: HOMO-LUMO gap 1.492421979466 eV :: |
||||
::.................................................:: |
||||
:: SCC energy -107.972190143497 Eh :: |
||||
:: -> electrostatic 0.004053563662 Eh :: |
||||
:: repulsion energy 1.841954650940 Eh :: |
||||
:: dispersion energy -0.066596238268 Eh :: |
||||
:: halogen bond corr. 0.000000000000 Eh :: |
||||
:: add. restraining 0.000000000000 Eh :: |
||||
:: total charge -0.000000000000 e :: |
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
|
||||
|
||||
Property printout bound to 'properties.out' |
||||
|
||||
------------------------------------------------- |
||||
| TOTAL ENERGY -106.196831730824 Eh | |
||||
| GRADIENT NORM 0.015896246397 Eh/α | |
||||
| HOMO-LUMO GAP 1.492421979466 eV | |
||||
------------------------------------------------- |
||||
|
||||
------------------------------------------------------------------------ |
||||
* finished run on 2022/08/04 at 09:43:13.869 |
||||
------------------------------------------------------------------------ |
||||
total: |
||||
* wall-time: 0 d, 0 h, 0 min, 0.334 sec |
||||
* cpu-time: 0 d, 0 h, 0 min, 0.333 sec |
||||
* ratio c/w: 0.997 speedup |
||||
SCF: |
||||
* wall-time: 0 d, 0 h, 0 min, 0.284 sec |
||||
* cpu-time: 0 d, 0 h, 0 min, 0.284 sec |
||||
* ratio c/w: 0.997 speedup |
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,7 +0,0 @@ |
||||
cmmd # BaseName |
||||
cmmd # GBWName |
||||
426 # number of calculations |
||||
1 # number of CPUs |
||||
1 # program flag |
||||
0 # printing flag |
||||
1 # free_end |
||||
@ -1,2 +0,0 @@ |
||||
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL |
||||
normal termination of xtb |
||||
Binary file not shown.
@ -1,160 +0,0 @@ |
||||
|
||||
xtb 08042209433D |
||||
xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
||||
71 84 0 0 0 999 V2000 |
||||
5.9785 -2.6468 4.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
5.8479 -2.1587 3.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
6.9608 -1.3986 2.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
6.9639 -1.5228 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.0195 -0.5960 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
9.3243 -0.5382 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.4017 0.1319 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.2615 0.7970 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.2472 1.9471 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
12.6652 1.4356 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
12.8085 0.7538 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
14.0293 0.6809 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.2662 1.2688 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.5379 0.5697 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.5870 0.4809 2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
17.7525 0.6271 3.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
17.7611 0.4822 4.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.6271 0.0962 5.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.5875 -0.0245 6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.7064 -1.1936 7.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
14.3551 -1.1272 6.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
13.2383 -1.5824 7.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.9808 -1.6442 6.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.8345 -2.0764 7.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
9.6160 -2.1905 6.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.4361 -2.6294 7.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
7.2688 -2.7627 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
7.2097 -2.4823 5.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.3488 -2.0509 4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
9.5594 -1.8834 5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.7109 -1.4003 4.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.6259 -0.9626 3.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
9.4419 -1.0981 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.3141 -1.9063 3.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.7543 -0.3645 2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.6488 0.1780 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
12.9943 -0.3209 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
14.1407 0.1414 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.3923 0.1592 3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.4360 -0.1311 4.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
14.2759 -0.6523 5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
13.0741 -0.7573 4.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.9125 -1.2688 5.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
5.1619 -3.1588 4.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
4.9180 -2.2420 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
6.8550 -0.3350 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
5.9846 -1.2663 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
7.1764 -2.5600 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
7.6093 0.4203 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.2133 -0.8972 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
9.2481 1.1774 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.4448 0.0626 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.1489 2.4158 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
11.0266 2.7007 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
12.9112 0.7278 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
13.3592 2.2742 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.3196 2.3304 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.2124 1.2016 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.5516 -0.4493 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
17.4171 1.0906 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
18.6710 0.8695 2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
18.6761 0.6609 5.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.1719 0.9040 7.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
17.5964 -0.1411 7.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
16.1847 -2.1299 7.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
15.6035 -1.2199 8.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
13.2928 -1.9342 8.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
10.8838 -2.3369 8.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.4826 -2.8632 8.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
6.3705 -3.0959 7.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
8.4343 -2.9345 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 |
||||
1 2 2 0 0 0 0 |
||||
2 3 1 0 0 0 0 |
||||
3 4 1 0 0 0 0 |
||||
4 5 1 0 0 0 0 |
||||
5 6 1 0 0 0 0 |
||||
6 7 4 0 0 0 0 |
||||
7 8 1 0 0 0 0 |
||||
8 9 1 0 0 0 0 |
||||
9 10 1 0 0 0 0 |
||||
10 11 1 0 0 0 0 |
||||
11 12 2 0 0 0 0 |
||||
12 13 1 0 0 0 0 |
||||
13 14 1 0 0 0 0 |
||||
14 15 1 0 0 0 0 |
||||
15 16 4 0 0 0 0 |
||||
16 17 4 0 0 0 0 |
||||
17 18 2 0 0 0 0 |
||||
18 19 1 0 0 0 0 |
||||
19 20 1 0 0 0 0 |
||||
20 21 1 0 0 0 0 |
||||
21 22 2 0 0 0 0 |
||||
22 23 4 0 0 0 0 |
||||
23 24 4 0 0 0 0 |
||||
24 25 4 0 0 0 0 |
||||
25 26 4 0 0 0 0 |
||||
26 27 2 0 0 0 0 |
||||
1 28 1 0 0 0 0 |
||||
27 28 4 0 0 0 0 |
||||
28 29 4 0 0 0 0 |
||||
25 30 4 0 0 0 0 |
||||
29 30 4 0 0 0 0 |
||||
30 31 4 0 0 0 0 |
||||
31 32 1 0 0 0 0 |
||||
6 33 4 0 0 0 0 |
||||
32 33 4 0 0 0 0 |
||||
3 34 1 0 0 0 0 |
||||
29 34 1 0 0 0 0 |
||||
33 34 1 0 0 0 0 |
||||
32 35 4 0 0 0 0 |
||||
7 36 4 0 0 0 0 |
||||
11 36 4 0 0 0 0 |
||||
35 36 4 0 0 0 0 |
||||
35 37 4 0 0 0 0 |
||||
12 38 4 0 0 0 0 |
||||
37 38 4 0 0 0 0 |
||||
15 39 4 0 0 0 0 |
||||
38 39 1 0 0 0 0 |
||||
18 40 4 0 0 0 0 |
||||
39 40 4 0 0 0 0 |
||||
21 41 4 0 0 0 0 |
||||
40 41 1 0 0 0 0 |
||||
37 42 1 0 0 0 0 |
||||
41 42 4 0 0 0 0 |
||||
23 43 4 0 0 0 0 |
||||
31 43 4 0 0 0 0 |
||||
42 43 4 0 0 0 0 |
||||
1 44 1 0 0 0 0 |
||||
2 45 1 0 0 0 0 |
||||
3 46 1 0 0 0 0 |
||||
4 47 1 0 0 0 0 |
||||
4 48 1 0 0 0 0 |
||||
5 49 1 0 0 0 0 |
||||
5 50 1 0 0 0 0 |
||||
8 51 1 0 0 0 0 |
||||
8 52 1 0 0 0 0 |
||||
9 53 1 0 0 0 0 |
||||
9 54 1 0 0 0 0 |
||||
10 55 1 0 0 0 0 |
||||
10 56 1 0 0 0 0 |
||||
13 57 1 0 0 0 0 |
||||
13 58 1 0 0 0 0 |
||||
14 59 1 0 0 0 0 |
||||
14 60 1 0 0 0 0 |
||||
16 61 1 0 0 0 0 |
||||
17 62 1 0 0 0 0 |
||||
19 63 1 0 0 0 0 |
||||
19 64 1 0 0 0 0 |
||||
20 65 1 0 0 0 0 |
||||
20 66 1 0 0 0 0 |
||||
22 67 1 0 0 0 0 |
||||
24 68 1 0 0 0 0 |
||||
26 69 1 0 0 0 0 |
||||
27 70 1 0 0 0 0 |
||||
34 71 1 0 0 0 0 |
||||
M END |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,6 +0,0 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
Binary file not shown.
@ -1 +0,0 @@ |
||||
compute |
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in new issue