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102 lines
2.6 KiB
102 lines
2.6 KiB
# |
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# Number of atoms |
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# |
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22 |
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# |
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# The current total energy in Eh |
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# |
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-24.300689883530 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000078011731 |
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0.000077990155 |
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-0.000172228341 |
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0.000077300972 |
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-0.000042371283 |
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0.000161175655 |
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-0.000052245246 |
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-0.000103228073 |
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0.000049462422 |
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0.000001820626 |
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0.000105051957 |
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0.000094782729 |
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0.000086221104 |
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-0.000080609774 |
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-0.000172014815 |
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-0.000078903466 |
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0.000042802807 |
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0.000160254314 |
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0.000050604245 |
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0.000099415702 |
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0.000049911283 |
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-0.000002512022 |
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-0.000100677629 |
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0.000095940374 |
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0.000056324030 |
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-0.000026054592 |
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0.000017365028 |
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-0.000013951222 |
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-0.000000307285 |
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-0.000009022819 |
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0.000004009247 |
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0.000094374895 |
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-0.000051467186 |
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-0.000008807355 |
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-0.000037453860 |
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-0.000046442953 |
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0.000063131670 |
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-0.000001043091 |
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-0.000026363600 |
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0.000023364226 |
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0.000005993197 |
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-0.000031768002 |
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-0.000049385865 |
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-0.000001522204 |
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0.000014911885 |
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0.000012879917 |
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-0.000000298953 |
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-0.000007152993 |
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-0.000062772195 |
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0.000028037742 |
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0.000014978945 |
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-0.000006117115 |
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-0.000093207811 |
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-0.000053946988 |
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0.000010826250 |
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0.000036672974 |
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-0.000043812282 |
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-0.000063088326 |
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0.000003364246 |
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-0.000026478385 |
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-0.000022753307 |
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-0.000009224066 |
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-0.000032077644 |
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0.000052065564 |
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0.000002294948 |
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0.000013993374 |
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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 -3.1707575 0.2177972 1.6020414 |
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6 -2.8099636 -1.9153359 -0.2995915 |
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6 -0.1693597 -1.4539744 -1.3830761 |
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6 1.9809828 -2.5062842 0.2758215 |
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6 3.1608987 -0.2282573 1.6062985 |
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6 2.8030447 1.9100763 -0.2900301 |
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6 0.1641039 1.4516803 -1.3788482 |
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6 -1.9888064 2.4994425 0.2795973 |
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1 -2.1624375 -0.2154170 3.3453092 |
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1 -5.1516399 0.5292905 2.0710045 |
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1 -4.2110958 -1.7429666 -1.8049678 |
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1 -3.0006371 -3.7835331 0.5439859 |
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1 -0.0290829 -2.2380751 -3.2862394 |
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1 3.3966523 -3.4147175 -0.9171384 |
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1 1.2960176 -3.9106360 1.6159815 |
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1 5.1410759 -0.5410329 2.0774044 |
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1 2.1499317 0.2001714 3.3492010 |
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1 4.2064587 1.7419051 -1.7937487 |
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1 2.9924414 3.7759296 0.5590142 |
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1 0.0267864 2.2409994 -3.2800674 |
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1 -3.4027000 3.4110120 -0.9131000 |
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1 -1.3059498 3.9002107 1.6245537
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