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121 lines
5.3 KiB
121 lines
5.3 KiB
2 years ago
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Coordinates from ORCA-job cmmd E -25.471091538490
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C 2.431150 -0.696950 -0.009500
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C 2.431520 0.694960 -0.003620
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C 1.222970 1.392930 0.006450
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C -0.002180 0.707060 0.004490
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C -1.226640 1.394340 -0.001370
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C -2.436240 0.697810 -0.010170
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C -1.229030 -1.392640 0.003820
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C -0.003150 -0.707300 0.004240
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C 1.221920 -1.394170 -0.001390
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H 3.371650 -1.241270 -0.021400
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H 3.372300 1.239120 -0.009030
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H 1.243380 2.480380 0.012260
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H -1.250140 -2.480170 0.007200
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H 1.241860 -2.481720 -0.003600
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Coordinates from ORCA-job cmmd E -25.473780379000
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C 2.414135 -0.699086 -0.006775
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C 2.414821 0.696963 -0.003313
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C 1.226571 1.391929 0.001600
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C -0.002248 0.710122 0.000415
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C -1.230322 1.393304 -0.002910
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C -2.419482 0.699799 -0.007574
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C -2.420363 -0.696257 -0.005261
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C -1.232213 -1.391384 -0.000676
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C -0.003141 -0.709920 -0.000088
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C 1.225136 -1.392847 -0.003148
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H 3.349911 -1.238622 -0.012404
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H 3.351074 1.235770 -0.004726
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H 1.245529 2.472464 0.005901
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H -1.248272 2.473872 -0.003264
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H -3.355040 1.239745 -0.013198
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H -3.356808 -1.234683 -0.007451
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H -1.251490 -2.471930 0.001927
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H 1.243243 -2.473410 -0.003535
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Coordinates from ORCA-job cmmd E -25.474250159220
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C 2.409372 -0.701688 -0.004234
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C 2.410206 0.699518 -0.002826
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C 1.231309 1.391746 -0.001635
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C -0.002290 0.711390 -0.002322
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C -1.235103 1.393136 -0.003468
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C -2.414829 0.702338 -0.005136
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C -2.415627 -0.698874 -0.004917
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C -1.236757 -1.391091 -0.003651
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C -0.003136 -0.710880 -0.002942
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C 1.229694 -1.392523 -0.003833
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H 3.346481 -1.238191 -0.005706
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H 3.347900 1.234992 -0.002411
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H 1.242874 2.471682 0.000280
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H -1.245553 2.473090 -0.002787
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H -3.351855 1.238953 -0.006690
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H -3.353384 -1.234256 -0.005517
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H -1.248416 -2.471034 -0.002835
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H 1.240154 -2.472478 -0.003851
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Coordinates from ORCA-job cmmd E -25.474340578150
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C 2.410431 -0.702683 -0.003226
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C 2.411276 0.700516 -0.002585
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C 1.232875 1.391504 -0.002623
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C -0.002301 0.711012 -0.003220
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C -1.236680 1.392919 -0.003459
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C -2.415892 0.703325 -0.004167
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C -2.416694 -0.699877 -0.004722
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C -1.238297 -1.390844 -0.004565
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C -0.003135 -0.710403 -0.003846
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C 1.231233 -1.392275 -0.003864
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H 3.349295 -1.237016 -0.003303
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H 3.350750 1.233761 -0.001892
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H 1.237573 2.472109 -0.001927
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H -1.240194 2.473532 -0.002746
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H -3.354723 1.237695 -0.004374
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H -3.356190 -1.233098 -0.005103
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H -1.243024 -2.471455 -0.004763
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H 1.234735 -2.472892 -0.004095
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Coordinates from ORCA-job cmmd E -25.474383190250
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C 2.411713 -0.703268 -0.002655
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C 2.412543 0.701105 -0.002420
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C 1.233412 1.391150 -0.003072
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C -0.002309 0.710208 -0.003696
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C -1.237229 1.392591 -0.003385
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C -2.417159 0.703909 -0.003610
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C -2.417976 -0.700463 -0.004573
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C -1.238836 -1.390499 -0.004997
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C -0.003134 -0.709532 -0.004306
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C 1.231774 -1.391934 -0.003807
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H 3.352543 -1.234568 -0.001942
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H 3.353998 1.231293 -0.001736
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H 1.230048 2.472315 -0.003163
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H -1.232613 2.473751 -0.002858
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H -3.357996 1.235197 -0.003066
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H -3.359423 -1.230666 -0.004969
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H -1.235459 -2.471664 -0.005897
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H 1.227145 -2.473095 -0.004328
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18
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Coordinates from ORCA-job cmmd E -25.474385516520
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C 2.411527 -0.703155 -0.002852
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C 2.412349 0.700992 -0.002458
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C 1.233080 1.391229 -0.002861
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C -0.002309 0.710115 -0.003526
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C -1.236900 1.392670 -0.003381
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C -2.416968 0.703798 -0.003796
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C -2.417787 -0.700347 -0.004597
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C -1.238513 -1.390580 -0.004809
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C -0.003133 -0.709446 -0.004130
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C 1.231452 -1.392017 -0.003792
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H 3.352725 -1.233653 -0.002386
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H 3.354168 1.230384 -0.001858
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H 1.228701 2.472348 -0.002722
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H -1.231264 2.473782 -0.002918
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H -3.358172 1.234288 -0.003492
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H -3.359600 -1.229750 -0.005058
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H -1.234125 -2.471698 -0.005534
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H 1.225809 -2.473129 -0.004310
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