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133 lines (130 loc) · 4.97 KB
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%Chk=aCD.chk
# rpm3 test
alpha-Cyclodextrin
0 1
O 0 4.159926 1.079777 -0.344884
C 0 3.108344 2.747169 1.047604
C 0 4.163561 2.482197 -0.064157
C 0 3.752808 3.181170 -1.392866
C 0 3.390915 4.669283 -1.135567
C 0 2.350665 4.784705 0.014921
O 0 2.789883 4.135915 1.176879
C 0 3.544265 2.309214 2.468070
O 0 4.862422 3.065220 -2.262324
O 0 2.981744 5.311870 -2.312674
O 0 4.800893 2.771797 2.866935
O 0 1.144848 4.142490 -0.344884
C 0 -0.824946 4.065489 1.047604
C 0 -0.067865 4.846848 -0.064157
C 0 -0.878570 4.840612 -1.392866
C 0 -2.348261 5.271260 -1.135567
C 0 -2.968344 4.428088 0.014921
O 0 -2.186866 4.484067 1.176879
C 0 -0.227706 4.224031 2.468070
O 0 -0.223347 5.743591 -2.262324
O 0 -3.109343 5.238201 -2.312674
O 0 -0.000000 5.543593 2.866935
O 0 -3.015078 3.062713 -0.344884
C 0 -3.933290 1.318320 1.047604
C 0 -4.231426 2.364651 -0.064157
C 0 -4.631378 1.659442 -1.392866
C 0 -5.739175 0.601976 -1.135567
C 0 -5.319008 -0.356617 0.014921
O 0 -4.976749 0.348152 1.176879
C 0 -3.771971 1.914817 2.468070
O 0 -5.085769 2.678371 -2.262324
O 0 -6.091087 -0.073669 -2.312674
O 0 -4.800893 2.771797 2.866935
O 0 -4.159926 -1.079777 -0.344884
C 0 -3.108344 -2.747169 1.047604
C 0 -4.163561 -2.482197 -0.064157
C 0 -3.752808 -3.181170 -1.392866
C 0 -3.390915 -4.669283 -1.135567
C 0 -2.350665 -4.784705 0.014921
O 0 -2.789883 -4.135915 1.176879
C 0 -3.544265 -2.309214 2.468070
O 0 -4.862422 -3.065220 -2.262324
O 0 -2.981744 -5.311870 -2.312674
O 0 -4.800893 -2.771797 2.866935
O 0 -1.144848 -4.142490 -0.344884
C 0 0.824946 -4.065489 1.047604
C 0 0.067865 -4.846848 -0.064157
C 0 0.878570 -4.840612 -1.392866
C 0 2.348261 -5.271260 -1.135567
C 0 2.968344 -4.428088 0.014921
O 0 2.186866 -4.484067 1.176879
C 0 0.227706 -4.224031 2.468070
O 0 0.223347 -5.743591 -2.262324
O 0 3.109343 -5.238201 -2.312674
O 0 0.000000 -5.543593 2.866935
O 0 3.015078 -3.062713 -0.344884
C 0 3.933290 -1.318320 1.047604
C 0 4.231426 -2.364651 -0.064157
C 0 4.631378 -1.659442 -1.392866
C 0 5.739175 -0.601976 -1.135567
C 0 5.319008 0.356617 0.014921
O 0 4.976749 -0.348152 1.176879
C 0 3.771971 -1.914817 2.468070
O 0 5.085769 -2.678371 -2.262324
O 0 6.091087 0.073669 -2.312674
O 0 4.800893 -2.771797 2.866935
H 0 2.169482 2.189598 0.800952
H 0 5.178309 2.833446 0.253080
H 0 2.884405 2.648382 -1.856775
H 0 4.304594 5.246885 -0.857999
H 0 2.211758 5.839727 0.352320
H 0 3.479373 1.204490 2.545332
H 0 2.867696 2.740740 3.230548
H 0 4.708506 3.652642 -2.991295
H 0 2.106805 5.007383 -2.527277
H 0 5.453034 2.235330 2.431637
H 0 -0.811506 2.973625 0.800952
H 0 0.135319 5.901270 0.253080
H 0 -0.851364 3.822159 -1.856775
H 0 -2.391639 6.351330 -0.857999
H 0 -3.951473 4.835302 0.352320
H 0 0.696568 3.615471 2.545332
H 0 -0.939702 3.853868 3.230548
H 0 -0.809028 5.904007 -2.991295
H 0 -3.283118 4.328238 -2.527277
H 0 0.790664 5.840131 2.431637
H 0 -2.980988 0.784028 0.800952
H 0 -5.042990 3.067824 0.253080
H 0 -3.735769 1.173777 -1.856775
H 0 -6.696233 1.104445 -0.857999
H 0 -6.163231 -1.004425 0.352320
H 0 -2.782806 2.410981 2.545332
H 0 -3.807398 1.113128 3.230548
H 0 -5.517534 2.251365 -2.991295
H 0 -5.389923 -0.679145 -2.527277
H 0 -4.662369 3.604801 2.431637
H 0 -2.169482 -2.189598 0.800952
H 0 -5.178309 -2.833446 0.253080
H 0 -2.884405 -2.648382 -1.856775
H 0 -4.304594 -5.246885 -0.857999
H 0 -2.211758 -5.839727 0.352320
H 0 -3.479373 -1.204490 2.545332
H 0 -2.867696 -2.740740 3.230548
H 0 -4.708506 -3.652642 -2.991295
H 0 -2.106805 -5.007383 -2.527277
H 0 -5.453034 -2.235330 2.431637
H 0 0.811506 -2.973625 0.800952
H 0 -0.135319 -5.901270 0.253080
H 0 0.851364 -3.822159 -1.856775
H 0 2.391639 -6.351330 -0.857999
H 0 3.951473 -4.835302 0.352320
H 0 -0.696568 -3.615471 2.545332
H 0 0.939702 -3.853868 3.230548
H 0 0.809028 -5.904007 -2.991295
H 0 3.283118 -4.328238 -2.527277
H 0 -0.790664 -5.840131 2.431637
H 0 2.980988 -0.784028 0.800952
H 0 5.042990 -3.067824 0.253080
H 0 3.735769 -1.173777 -1.856775
H 0 6.696233 -1.104445 -0.857999
H 0 6.163231 1.004425 0.352320
H 0 2.782806 -2.410981 2.545332
H 0 3.807398 -1.113128 3.230548
H 0 5.517534 -2.251365 -2.991295
H 0 5.389923 0.679145 -2.527277
H 0 4.662369 -3.604801 2.431637