Example: QM/FQ: 2-Methyloxirane (QM) in Water (FQ)¶
#!/bin/bash
# FQQM solvation calculation
$AMSBIN/ams << eor
system
Atoms
C 1.32246 0.46994 -0.44553
C 0.03851 0.37791 0.32993
O -1.13145 0.98673 -0.28822
C -1.09292 -0.44743 -0.11660
H -0.99733 -1.01009 -1.04597
H -1.81522 -0.83104 0.60631
H 0.10287 0.59921 1.39924
H 2.07829 -0.18966 0.00080
H 1.71275 1.49611 -0.42640
H 1.17353 0.16408 -1.48893
End
End
task SinglePoint
Engine adf
Relativity
Level None
End
basis
type TZP
core none
End
symmetry NOSYM
title QM/FQ energy calculation
xc
gga PBE
End
FQQM
TOTALCHARGE 0.00
END
FQPAR
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 6.179 -4.919 2.699
H 7.008 -4.361 2.695
H 5.687 -4.779 3.558
SUBEND
GROUP 2
3
O 3.341 2.501 5.245
H 2.813 2.455 6.093
H 3.93 1.695 5.175
SUBEND
GROUP 3
3
O 2.692 8.795 -4.87
H 3.592 8.369 -4.781
H 2.444 9.232 -4.005
SUBEND
GROUP 4
3
O -2.039 5.881 6.772
H -3.025 6.045 6.742
H -1.597 6.604 7.301
SUBEND
GROUP 5
3
O 4.733 -3.969 5.277
H 3.944 -3.36 5.362
H 4.456 -4.904 5.497
SUBEND
GROUP 6
3
O -0.143 3.368 -8.787
H 0.262 2.454 -8.8
H -0.588 3.548 -9.665
SUBEND
GROUP 7
3
O 0.957 0.844 -8.505
H 1.915 0.563 -8.573
H 0.399 0.276 -9.11
SUBEND
GROUP 8
3
O -2.971 -5.482 6.927
H -3.616 -6.141 7.313
H -3.473 -4.692 6.574
SUBEND
GROUP 9
3
O 3.049 3.883 -9.821
H 2.387 4.418 -9.297
H 2.574 3.376 -10.54
SUBEND
GROUP 10
3
O 6.079 8.112 2.853
H 6.635 7.88 3.651
H 5.245 7.56 2.855
SUBEND
GROUP 11
3
O 3.022 -6.207 8.919
H 2.452 -6.216 9.74
H 2.653 -5.546 8.265
SUBEND
GROUP 12
3
O 1.49 1.433 10.208
H 2.352 1.441 10.715
H 0.73 1.581 10.84
SUBEND
GROUP 13
3
O -2.472 4.816 -5.151
H -1.53 5.086 -5.349
H -2.91 4.492 -5.99
SUBEND
GROUP 14
3
O -6.138 7.963 -4.272
H -6.292 7.128 -3.744
H -5.371 7.824 -4.898
SUBEND
GROUP 15
3
O 6.384 -7.3 0.928
H 5.462 -7.396 0.554
H 6.379 -6.615 1.657
SUBEND
GROUP 16
3
O 8.759 -0.26 -1.401
H 8.949 -1.242 -1.397
H 7.993 -0.066 -0.788
SUBEND
GROUP 17
3
O 0.745 6.829 1.703
H 0.439 6.196 0.992
H 0.186 6.704 2.523
SUBEND
GROUP 18
3
O -10.018 -4.546 3.877
H -9.098 -4.855 3.637
H -10.69 -5.035 3.321
SUBEND
GROUP 19
3
O -3.63 -2.187 -1.384
H -2.767 -2.462 -1.807
H -3.822 -1.231 -1.607
SUBEND
GROUP 20
3
O 1.942 -6.524 -8.737
H 0.996 -6.22 -8.852
H 2.391 -6.563 -9.63
SUBEND
GROUP 21
3
O -3.547 2.764 0.052
H -3.23 1.901 -0.342
H -2.83 3.455 -0.038
SUBEND
GROUP 22
3
O 1.904 8.539 -7.933
H 2.085 8.395 -6.96
H 0.923 8.447 -8.106
SUBEND
GROUP 23
3
O 5.07 6.46 -6.979
H 5.462 5.945 -6.216
H 5.106 7.438 -6.774
SUBEND
GROUP 24
3
O 1.317 1.858 -4.009
H 0.789 2.105 -4.821
H 1.565 0.891 -4.054
SUBEND
GROUP 25
3
O -3.466 6.667 1.722
H -2.758 6.783 1.026
H -3.233 5.891 2.308
SUBEND
GROUP 26
3
O 9.374 -0.284 -4.021
H 9.226 -0.462 -3.048
H 8.904 0.56 -4.28
SUBEND
GROUP 27
3
O -1.567 -0.699 -9.148
H -1.459 -1.69 -9.234
H -2.068 -0.348 -9.939
SUBEND
GROUP 28
3
O 2.355 -6.756 5.05
H 3.312 -6.948 5.27
H 2.119 -5.837 5.367
SUBEND
GROUP 29
3
O -11.241 2.669 -0.446
H -10.442 2.227 -0.039
H -12.069 2.351 0.017
SUBEND
GROUP 30
3
O -0.519 2.829 -2.219
H 0.293 2.675 -2.782
H -0.756 1.984 -1.738
SUBEND
GROUP 31
3
O 2.736 2.528 1.949
H 3.367 2.379 2.711
H 1.894 2.946 2.29
SUBEND
GROUP 32
3
O -3.662 -3.579 1.114
H -2.722 -3.33 1.349
H -3.879 -3.238 0.2
SUBEND
GROUP 33
3
O -4.354 -0.05 9.809
H -4.059 -0.99 9.982
H -4.437 0.098 8.824
SUBEND
GROUP 34
3
O -8.16 -1.139 0.546
H -8.636 -1.849 1.066
H -7.667 -1.558 -0.216
SUBEND
GROUP 35
3
O -1.843 -1.194 6.421
H -1.115 -0.876 7.029
H -1.582 -1.022 5.471
SUBEND
GROUP 36
3
O -1.16 -3.054 2.421
H -0.235 -2.945 2.057
H -1.147 -3.716 3.171
SUBEND
GROUP 37
3
O -0.447 2.125 -6.198
H -0.425 2.996 -6.688
H 0.061 1.437 -6.716
SUBEND
GROUP 38
3
O 0.34 -7.527 7.536
H 0.901 -7.234 6.761
H 0.225 -8.52 7.508
SUBEND
GROUP 39
3
O -1.493 -5.793 -0.627
H -2.034 -5.067 -1.052
H -2.041 -6.249 0.074
SUBEND
GROUP 40
3
O 3.987 0.323 -6.433
H 3.903 0.239 -7.426
H 4.943 0.201 -6.168
SUBEND
GROUP 41
3
O 0.987 -6.627 0.39
H 0.661 -7.469 0.819
H 0.249 -6.221 -0.15
SUBEND
GROUP 42
3
O -9.847 1.488 4.432
H -10.021 0.672 3.882
H -10.581 2.151 4.286
SUBEND
GROUP 43
3
O 2.111 10.191 -2.495
H 2.186 10.37 -1.514
H 1.935 11.049 -2.977
SUBEND
GROUP 44
3
O -4.427 3.296 5.288
H -4.348 2.855 6.182
H -4.246 2.626 4.568
SUBEND
GROUP 45
3
O 10.082 3.061 -2.716
H 10.773 3.744 -2.482
H 10.172 2.812 -3.68
SUBEND
GROUP 46
3
O 4.76 -3.022 -4.717
H 5.405 -3.261 -3.991
H 4.172 -3.806 -4.913
SUBEND
GROUP 47
3
O 3.545 -7.379 0.472
H 3.686 -8.159 -0.137
H 2.571 -7.157 0.508
SUBEND
GROUP 48
3
O 7.795 2.559 -1.356
H 7.891 1.812 -0.698
H 8.689 2.776 -1.747
SUBEND
GROUP 49
3
O 3.429 -0.252 -9.178
H 3.495 0.04 -10.133
H 3.756 -1.193 -9.094
SUBEND
GROUP 50
3
O -3.579 2.402 -10.241
H -3.406 1.508 -10.654
H -2.873 3.047 -10.534
SUBEND
GROUP 51
3
O 1.105 -2.91 -1.017
H 0.927 -2.797 -0.04
H 2.018 -3.296 -1.147
SUBEND
GROUP 52
3
O -0.849 3.983 0.308
H -0.713 3.325 -0.433
H -0.973 4.898 -0.077
SUBEND
GROUP 53
3
O 6.657 2.671 4.09
H 7.3 3.358 3.752
H 5.874 3.127 4.513
SUBEND
GROUP 54
3
O -1.501 6.653 -0.432
H -1.883 6.036 -1.12
H -0.862 7.286 -0.869
SUBEND
GROUP 55
3
O 3.395 -4.498 -1.626
H 3.676 -4.53 -0.667
H 4.202 -4.558 -2.213
SUBEND
GROUP 56
3
O -0.792 1.114 -11.733
H -0.455 0.182 -11.865
H -0.023 1.721 -11.532
SUBEND
GROUP 57
3
O 9.721 -2.916 -1.66
H 9.417 -2.736 -2.596
H 9.34 -3.787 -1.348
SUBEND
GROUP 58
3
O -7.087 -4.974 -5.981
H -7.388 -4.844 -6.925
H -6.088 -4.953 -5.943
SUBEND
GROUP 59
3
O 4.858 8.204 6.274
H 4.557 8.898 6.929
H 4.59 7.298 6.6
SUBEND
GROUP 60
3
O -5.74 4.317 -0.952
H -4.795 3.992 -0.963
H -5.777 5.221 -0.525
SUBEND
GROUP 61
3
O 4.091 6.159 -2.019
H 3.956 5.352 -1.444
H 3.21 6.456 -2.388
SUBEND
GROUP 62
3
O 0.259 -1.583 -11.55
H 0.456 -2.193 -10.783
H 1.112 -1.18 -11.882
SUBEND
GROUP 63
3
O 0.167 8.19 -1.584
H -0.233 8.98 -2.049
H 0.999 7.909 -2.062
SUBEND
GROUP 64
3
O 5.904 5.593 -4.57
H 5.781 4.816 -3.953
H 5.595 6.43 -4.118
SUBEND
GROUP 65
3
O 1.853 2.264 7.653
H 2.031 1.992 8.599
H 0.866 2.341 7.509
SUBEND
GROUP 66
3
O -3.917 -8.529 3.889
H -3.102 -8.099 3.5
H -3.747 -8.76 4.847
SUBEND
GROUP 67
3
O -5.078 7.76 3.832
H -4.485 7.317 3.159
H -5.5 7.064 4.413
SUBEND
GROUP 68
3
O -5.333 -7.661 -6.49
H -5.485 -7.46 -7.457
H -4.51 -7.187 -6.176
SUBEND
GROUP 69
3
O 1.603 9.353 1.706
H 1.306 8.406 1.576
H 2.011 9.452 2.614
SUBEND
GROUP 70
3
O -8.588 7.768 -2.072
H -8.096 8.409 -1.483
H -8.101 6.895 -2.096
SUBEND
GROUP 71
3
O 8.949 -5.62 0.186
H 8.046 -5.232 0.372
H 9.636 -5.141 0.731
SUBEND
GROUP 72
3
O -2.56 -3.378 -9.638
H -2.169 -4.295 -9.725
H -2.903 -3.077 -10.528
SUBEND
GROUP 73
3
O 4.132 5.755 7.273
H 3.367 5.418 7.822
H 4.613 4.982 6.859
SUBEND
GROUP 74
3
O -8.001 -0.706 -7.091
H -8.965 -0.793 -7.341
H -7.795 0.252 -6.889
SUBEND
GROUP 75
3
O 1.985 -9.965 1.717
H 1.164 -10.041 1.152
H 1.726 -9.72 2.651
SUBEND
GROUP 76
3
O -0.889 -3.751 7.35
H -1.637 -4.413 7.286
H -1.14 -2.918 6.857
SUBEND
GROUP 77
3
O 6.447 -8.648 -3.384
H 6.956 -8.025 -2.791
H 7.079 -9.101 -4.013
SUBEND
GROUP 78
3
O -10.087 1.376 -3.258
H -10.346 1.756 -2.37
H -10.584 1.853 -3.982
SUBEND
GROUP 79
3
O -7.721 -6.978 -4.007
H -7.044 -7.461 -4.562
H -7.673 -5.998 -4.2
SUBEND
GROUP 80
3
O 3.742 -9.925 -0.53
H 4.013 -10.88 -0.645
H 3.147 -9.841 0.269
SUBEND
GROUP 81
3
O 2.643 11.407 0.185
H 3.532 11.713 0.526
H 2.357 10.591 0.686
SUBEND
GROUP 82
3
O 8.142 -2.725 7.39
H 7.867 -3.625 7.728
H 8.341 -2.124 8.164
SUBEND
GROUP 83
3
O 6.161 3.092 -3.472
H 6.808 3.021 -2.713
H 6.61 2.81 -4.32
SUBEND
GROUP 84
3
O -0.296 -10.611 0.551
H 0.082 -11.185 -0.175
H -1.124 -11.036 0.916
SUBEND
GROUP 85
3
O 8.597 -7.332 -1.93
H 9.074 -6.978 -2.734
H 8.663 -6.67 -1.184
SUBEND
GROUP 86
3
O 6.902 -2.876 0.076
H 7.286 -2.931 0.998
H 6.464 -1.986 -0.05
SUBEND
GROUP 87
3
O -6.753 2.76 8.111
H -7.086 3.694 8.246
H -6.953 2.467 7.176
SUBEND
GROUP 88
3
O -7.552 -4.988 2.842
H -7.782 -4.906 1.872
H -7.032 -5.829 2.991
SUBEND
GROUP 89
3
O -8.182 -7.7 -1.006
H -7.682 -7.051 -1.581
H -7.896 -8.632 -1.23
SUBEND
GROUP 90
3
O 8.372 -3.157 2.438
H 8.557 -3.167 3.421
H 9.221 -2.98 1.941
SUBEND
GROUP 91
3
O -6.198 -1.22 -3.217
H -6.53 -0.276 -3.211
H -5.626 -1.367 -4.024
SUBEND
GROUP 92
3
O 4.677 1.242 0.094
H 4.368 1.864 -0.625
H 4.105 1.361 0.906
SUBEND
GROUP 93
3
O -2.993 -1.195 3.495
H -3.849 -1.308 2.99
H -2.282 -1.76 3.075
SUBEND
GROUP 94
3
O -3.81 7.752 -5.745
H -3.268 7.416 -6.515
H -3.233 7.809 -4.93
SUBEND
GROUP 95
3
O -2.693 4.73 3.854
H -2.342 3.925 3.376
H -3.179 4.443 4.679
SUBEND
GROUP 96
3
O 1.001 -0.574 4.81
H 0.553 0.313 4.696
H 1.648 -0.72 4.062
SUBEND
GROUP 97
3
O -7.658 3.829 -5.601
H -7.06 3.029 -5.656
H -8.518 3.635 -6.073
SUBEND
GROUP 98
3
O 1.26 6.271 8.504
H 1.441 6.387 7.527
H 0.355 6.637 8.721
SUBEND
GROUP 99
3
O -2.775 -9.109 0.291
H -2.86 -8.211 0.723
H -1.809 -9.316 0.139
SUBEND
GROUP 100
3
O 3.256 -1.013 2.987
H 3.539 -1.259 2.06
H 3.855 -0.293 3.338
SUBEND
GROUP 101
3
O 0.21 -0.312 8.228
H 1.026 -0.659 7.765
H 0.428 0.548 8.688
SUBEND
GROUP 102
3
O 5.422 -0.784 -1.655
H 5.497 -0.764 -2.652
H 4.972 0.05 -1.337
SUBEND
GROUP 103
3
O -1.59 -4.154 -5.957
H -1.997 -4.976 -5.559
H -1.274 -3.551 -5.225
SUBEND
GROUP 104
3
O 0.51 -8.72 3.751
H 1.317 -8.458 4.28
H -0.042 -9.364 4.281
SUBEND
GROUP 105
3
O -2.594 -6.607 -5.182
H -3.233 -6.683 -4.416
H -1.761 -7.12 -4.974
SUBEND
GROUP 106
3
O -5.857 7.025 -0.001
H -4.915 7.129 0.32
H -6.458 7.622 0.53
SUBEND
GROUP 107
3
O -0.705 -2.368 10.335
H -0.302 -2.039 9.481
H -1.387 -3.071 10.133
SUBEND
GROUP 108
3
O -0.613 6.667 3.919
H -0.003 6.582 4.707
H -1.404 6.068 4.044
SUBEND
GROUP 109
3
O 3.935 -9.377 -3.564
H 4.784 -8.856 -3.476
H 3.704 -9.789 -2.683
SUBEND
GROUP 110
3
O 6.435 -3.938 -2.832
H 7.169 -3.555 -3.391
H 6.591 -3.706 -1.872
SUBEND
GROUP 111
3
O 6.896 8.206 0.362
H 6.777 8.065 1.345
H 6.022 8.469 -0.045
SUBEND
GROUP 112
3
O -0.931 -3.296 -2.501
H -0.842 -2.655 -3.264
H -0.122 -3.232 -1.917
SUBEND
GROUP 113
3
O -2.26 -0.566 -6.382
H -3.181 -0.898 -6.176
H -2.061 -0.717 -7.35
SUBEND
GROUP 114
3
O -3.942 -6.403 0.843
H -4.632 -6.735 1.485
H -3.718 -5.452 1.057
SUBEND
GROUP 115
3
O -6.161 -3.718 7.927
H -6.312 -3.364 8.85
H -5.542 -3.107 7.433
SUBEND
GROUP 116
3
O -3.529 2.117 11.116
H -2.591 2.344 11.376
H -3.524 1.334 10.494
SUBEND
GROUP 117
3
O 11.264 0.732 2.673
H 10.509 1.161 2.179
H 11.435 1.232 3.522
SUBEND
GROUP 118
3
O 5.878 4.725 -8.717
H 5.363 5.296 -8.078
H 5.285 4.457 -9.477
SUBEND
GROUP 119
3
O 6.383 -1.828 5.578
H 5.775 -2.616 5.484
H 7.277 -2.134 5.904
SUBEND
GROUP 120
3
O 5.055 -6.955 6.321
H 4.585 -7.29 7.138
H 5.653 -7.672 5.963
SUBEND
GROUP 121
3
O -2.944 -5.135 9.603
H -2.164 -5.688 9.895
H -3.022 -5.167 8.607
SUBEND
GROUP 122
3
O -7.242 2.071 5.296
H -8.153 1.824 4.966
H -6.948 2.921 4.859
SUBEND
GROUP 123
3
O -4.801 -10.888 0.386
H -4.064 -10.22 0.494
H -5.563 -10.466 -0.105
SUBEND
GROUP 124
3
O 1.498 -2.946 1.749
H 2.0 -2.206 2.198
H 2.01 -3.8 1.842
SUBEND
GROUP 125
3
O 2.527 9.263 4.264
H 1.982 9.895 4.815
H 3.379 9.052 4.743
SUBEND
GROUP 126
3
O 7.852 1.576 -5.351
H 7.338 0.737 -5.531
H 8.162 1.969 -6.217
SUBEND
GROUP 127
3
O -5.735 4.508 -7.708
H -6.255 4.132 -6.941
H -4.806 4.137 -7.694
SUBEND
GROUP 128
3
O 1.852 5.922 -3.635
H 1.113 5.297 -3.387
H 2.305 5.592 -4.463
SUBEND
GROUP 129
3
O -4.456 1.801 2.702
H -3.992 2.104 1.869
H -4.646 0.821 2.64
SUBEND
GROUP 130
3
O 0.803 -5.527 -3.252
H 1.341 -5.551 -2.41
H 0.008 -4.934 -3.122
SUBEND
GROUP 131
3
O -7.448 4.67 3.716
H -7.111 4.066 2.994
H -8.163 5.263 3.348
SUBEND
GROUP 132
3
O 3.596 -0.597 8.511
H 3.424 -0.862 9.46
H 4.549 -0.31 8.412
SUBEND
GROUP 133
3
O 8.133 5.499 3.039
H 8.974 5.936 2.719
H 7.642 5.11 2.26
SUBEND
GROUP 134
3
O -1.186 3.025 6.358
H -1.453 3.989 6.371
H -1.716 2.523 7.041
SUBEND
GROUP 135
3
O 1.391 6.827 5.842
H 1.717 6.033 5.329
H 1.576 7.659 5.32
SUBEND
GROUP 136
3
O 8.48 0.178 3.175
H 8.689 -0.233 4.062
H 8.429 1.172 3.272
SUBEND
GROUP 137
3
O 5.491 -2.645 -8.951
H 6.099 -3.205 -8.389
H 5.372 -3.076 -9.846
SUBEND
GROUP 138
3
O 5.858 -6.18 -7.286
H 5.479 -6.48 -8.161
H 5.775 -6.917 -6.615
SUBEND
GROUP 139
3
O 4.819 -9.959 3.19
H 5.303 -10.736 2.788
H 4.151 -9.607 2.534
SUBEND
GROUP 140
3
O -10.22 -2.106 -2.896
H -11.165 -1.943 -3.179
H -9.63 -2.132 -3.703
SUBEND
GROUP 141
3
O 9.523 0.622 5.574
H 10.389 0.614 6.075
H 8.774 0.824 6.205
SUBEND
GROUP 142
3
O 3.768 2.327 -2.459
H 2.96 2.318 -3.048
H 4.573 2.567 -3.002
SUBEND
GROUP 143
3
O 9.057 -3.727 5.016
H 8.826 -3.519 5.967
H 9.288 -4.696 4.934
SUBEND
GROUP 144
3
O -3.865 -9.077 -2.573
H -3.642 -9.53 -1.71
H -3.999 -8.099 -2.412
SUBEND
GROUP 145
3
O 7.735 6.089 -1.411
H 7.706 6.786 -0.695
H 6.871 6.092 -1.914
SUBEND
GROUP 146
3
O 2.451 -7.59 -6.329
H 2.186 -7.189 -7.206
H 3.252 -8.175 -6.459
SUBEND
GROUP 147
3
O 10.049 4.728 0.155
H 9.866 5.617 0.576
H 10.223 4.852 -0.822
SUBEND
GROUP 148
3
O -6.754 6.196 5.779
H -7.052 5.609 5.027
H -7.543 6.682 6.156
SUBEND
GROUP 149
3
O 0.795 -3.52 -9.602
H 0.443 -4.455 -9.558
H 1.511 -3.401 -8.915
SUBEND
GROUP 150
3
O -7.039 1.511 -3.64
H -6.551 1.817 -2.823
H -8.024 1.548 -3.473
SUBEND
GROUP 151
3
O -3.164 -9.103 6.758
H -3.773 -8.477 7.245
H -2.413 -9.373 7.36
SUBEND
GROUP 152
3
O -5.629 1.786 -5.896
H -4.658 1.779 -5.658
H -6.169 1.508 -5.102
SUBEND
GROUP 153
3
O 7.288 2.496 7.375
H 7.76 3.141 7.975
H 7.083 2.941 6.503
SUBEND
GROUP 154
3
O -0.563 -1.687 -4.735
H 0.383 -1.395 -4.876
H -1.178 -1.082 -5.241
SUBEND
GROUP 155
3
O 0.097 5.872 -7.772
H -0.007 4.886 -7.9
H -0.289 6.353 -8.559
SUBEND
GROUP 156
3
O 0.263 3.329 2.77
H -0.195 2.506 3.107
H -0.167 3.625 1.917
SUBEND
GROUP 157
3
O -5.112 -3.742 3.386
H -6.023 -4.152 3.352
H -4.724 -3.716 2.465
SUBEND
GROUP 158
3
O 5.173 0.414 4.591
H 5.914 0.938 4.169
H 5.536 -0.445 4.951
SUBEND
GROUP 159
3
O -0.54 9.346 4.364
H -0.519 8.387 4.082
H -1.136 9.862 3.749
SUBEND
GROUP 160
3
O -7.739 -2.707 -1.775
H -7.119 -2.238 -2.405
H -8.675 -2.642 -2.119
SUBEND
GROUP 161
3
O 4.069 -1.93 0.595
H 4.054 -2.91 0.792
H 4.477 -1.777 -0.306
SUBEND
GROUP 162
3
O 7.679 -4.202 -7.817
H 8.547 -4.383 -7.354
H 6.957 -4.751 -7.397
SUBEND
GROUP 163
3
O -4.112 -3.518 -7.265
H -3.62 -3.431 -8.131
H -3.457 -3.538 -6.51
SUBEND
GROUP 164
3
O -4.079 2.718 8.002
H -4.036 1.739 7.799
H -5.026 2.979 8.185
SUBEND
GROUP 165
3
O -0.788 -5.992 -8.417
H -0.874 -5.596 -7.502
H -1.656 -6.413 -8.68
SUBEND
GROUP 166
3
O -0.642 -8.0 -2.36
H -1.093 -7.251 -1.876
H -0.617 -7.798 -3.339
SUBEND
GROUP 167
3
O -5.431 -4.01 -2.659
H -6.327 -3.586 -2.795
H -4.768 -3.311 -2.392
SUBEND
GROUP 168
3
O 1.622 -4.606 7.267
H 0.644 -4.448 7.405
H 2.063 -3.751 6.996
SUBEND
GROUP 169
3
O -9.426 -1.829 3.261
H -8.578 -1.754 3.786
H -9.786 -2.759 3.34
SUBEND
GROUP 170
3
O 10.397 -2.728 0.938
H 9.987 -2.336 0.114
H 11.372 -2.508 0.962
SUBEND
GROUP 171
3
O -3.49 -10.263 -4.969
H -2.767 -9.841 -5.517
H -3.819 -9.607 -4.289
SUBEND
GROUP 172
3
O -1.521 -7.2 2.797
H -1.357 -6.413 3.392
H -0.828 -7.899 2.97
SUBEND
GROUP 173
3
O 2.563 -4.792 -5.31
H 1.916 -4.727 -4.55
H 2.546 -5.719 -5.685
SUBEND
GROUP 174
3
O 2.837 -2.181 6.366
H 2.273 -1.594 5.785
H 3.201 -1.646 7.128
SUBEND
GROUP 175
3
O -4.032 -6.368 -2.157
H -4.673 -5.671 -2.479
H -4.118 -6.467 -1.165
SUBEND
GROUP 176
3
O -3.248 1.69 -4.498
H -2.674 2.482 -4.291
H -2.676 0.943 -4.835
SUBEND
GROUP 177
3
O 9.532 2.335 1.199
H 9.808 3.202 0.786
H 8.539 2.233 1.129
SUBEND
GROUP 178
3
O 4.296 6.036 3.312
H 4.884 5.765 4.074
H 3.344 6.057 3.617
SUBEND
GROUP 179
3
O -4.003 0.618 -2.093
H -3.993 0.617 -3.093
H -4.888 0.953 -1.769
SUBEND
GROUP 180
3
O 6.312 5.31 5.167
H 6.936 5.315 4.386
H 6.368 6.187 5.644
SUBEND
GROUP 181
3
O -6.267 -0.421 5.288
H -7.045 -1.049 5.313
H -6.538 0.461 5.671
SUBEND
GROUP 182
3
O -4.077 0.335 6.986
H -4.824 -0.155 6.539
H -3.207 -0.105 6.762
SUBEND
GROUP 183
3
O -1.592 10.18 -2.288
H -2.521 10.21 -2.657
H -1.428 10.996 -1.734
SUBEND
GROUP 184
3
O -1.179 1.277 4.006
H -1.662 0.404 3.942
H -1.541 1.802 4.776
SUBEND
GROUP 185
3
O -5.857 -7.312 2.548
H -5.09 -7.722 3.042
H -6.533 -8.017 2.337
SUBEND
GROUP 186
3
O 8.543 -2.902 -4.126
H 8.959 -3.487 -4.823
H 8.449 -1.973 -4.484
SUBEND
GROUP 187
3
O -2.288 4.779 9.339
H -2.796 3.953 9.585
H -2.061 4.754 8.366
SUBEND
GROUP 188
3
O -3.934 -3.208 5.916
H -3.188 -2.542 5.928
H -4.429 -3.137 5.05
SUBEND
GROUP 189
3
O -0.872 -9.88 -6.056
H -0.065 -10.416 -5.807
H -0.715 -8.918 -5.833
SUBEND
GROUP 190
3
O -2.461 4.695 -2.278
H -2.779 4.946 -3.192
H -1.851 3.906 -2.342
SUBEND
GROUP 191
3
O 6.344 -0.092 7.977
H 6.51 -0.546 7.101
H 6.343 0.899 7.843
SUBEND
GROUP 192
3
O -5.698 -0.661 2.606
H -5.841 -0.727 3.593
H -6.565 -0.816 2.132
SUBEND
GROUP 193
3
O -4.029 -2.72 10.246
H -5.009 -2.685 10.442
H -3.786 -3.634 9.923
SUBEND
GROUP 194
3
O 2.832 -3.188 -7.657
H 2.732 -3.704 -6.806
H 3.768 -3.282 -7.996
SUBEND
GROUP 195
3
O 1.073 -10.115 -2.625
H 0.46 -9.352 -2.419
H 1.445 -10.004 -3.547
SUBEND
GROUP 196
3
O -6.62 3.126 1.407
H -5.909 2.655 1.93
H -6.194 3.705 0.711
SUBEND
GROUP 197
3
O -0.677 8.512 -5.231
H -0.896 9.254 -4.597
H 0.11 8.001 -4.887
SUBEND
GROUP 198
3
O 4.12 4.53 0.653
H 4.223 5.225 1.364
H 3.485 3.824 0.967
SUBEND
GROUP 199
3
O -8.221 -2.456 5.669
H -8.808 -2.293 6.463
H -7.852 -3.384 5.712
SUBEND
GROUP 200
3
O 2.898 4.605 -5.775
H 3.521 4.999 -6.45
H 2.968 3.608 -5.798
SUBEND
GROUP 201
3
O -8.042 -4.503 0.126
H -7.787 -3.888 -0.62
H -9.001 -4.768 0.027
SUBEND
GROUP 202
3
O 0.142 -7.397 -5.046
H 0.431 -6.604 -4.511
H 0.919 -7.748 -5.568
SUBEND
GROUP 203
3
O -5.157 -1.438 -5.812
H -5.788 -0.913 -6.384
H -4.908 -2.285 -6.281
SUBEND
GROUP 204
3
O -1.04 -5.021 4.465
H -1.767 -5.433 5.015
H -0.158 -5.409 4.733
SUBEND
GROUP 205
3
O 6.958 4.266 0.911
H 5.988 4.074 0.766
H 7.395 4.46 0.033
SUBEND
GROUP 206
3
O 7.345 0.71 0.51
H 7.532 0.27 1.389
H 6.36 0.714 0.342
SUBEND
GROUP 207
3
O 2.18 -0.941 -4.851
H 2.768 -1.736 -4.7
H 2.46 -0.474 -5.689
SUBEND
GROUP 208
3
O 1.874 4.72 4.35
H 1.127 4.286 3.847
H 2.47 4.016 4.736
SUBEND
GROUP 209
3
O -3.182 3.268 -7.397
H -2.609 2.52 -7.062
H -3.481 3.066 -8.33
SUBEND
GROUP 210
3
O -6.334 1.42 -0.932
H -7.057 0.73 -0.933
H -6.418 1.991 -0.115
SUBEND
GROUP 211
3
O -11.485 0.121 1.494
H -10.502 -0.004 1.358
H -11.916 -0.768 1.646
SUBEND
GROUP 212
3
O -4.428 6.45 7.562
H -5.324 6.26 7.16
H -4.448 6.234 8.538
SUBEND
GROUP 213
3
O -7.198 8.279 2.233
H -6.522 8.005 2.917
H -7.442 9.239 2.372
SUBEND
GROUP 214
3
O -0.931 10.111 0.639
H -0.955 9.372 -0.034
H -0.074 10.065 1.154
SUBEND
GROUP 215
3
O 6.652 -0.975 -5.911
H 6.955 -1.129 -6.852
H 6.039 -1.715 -5.634
SUBEND
GROUP 216
3
O 11.643 1.502 -0.57
H 10.975 1.438 0.171
H 11.176 1.745 -1.42
SUBEND
GROUP 217
3
O -8.267 -2.766 -5.204
H -8.194 -1.919 -5.73
H -7.565 -3.41 -5.509
SUBEND
GROUP 218
3
O 4.001 -4.795 1.063
H 4.818 -4.764 1.639
H 3.835 -5.737 0.771
SUBEND
GROUP 219
3
O -3.518 -0.073 -11.143
H -4.375 -0.493 -11.442
H -2.889 -0.009 -11.918
SUBEND
GROUP 220
3
O 5.278 8.33 -4.17
H 5.812 8.57 -3.36
H 5.813 8.525 -4.992
SUBEND
GROUP 221
3
O -7.165 5.42 -3.118
H -6.784 4.835 -2.402
H -7.286 4.886 -3.955
SUBEND
GROUP 222
3
O 4.501 8.636 -0.932
H 4.421 7.683 -1.224
H 3.623 9.097 -1.055
SUBEND
GROUP 223
3
O -1.648 -10.25 4.458
H -2.159 -10.03 3.627
H -2.211 -10.044 5.259
SUBEND
GROUP 224
3
O -1.212 7.616 8.694
H -0.792 8.473 8.398
H -2.05 7.814 9.203
SUBEND
GROUP 225
3
O -9.049 1.489 0.827
H -8.587 2.255 1.272
H -8.522 0.652 0.972
SUBEND
END
EndEngine
eor