AMSinput version
2021.104097106

Number of atoms
0 43

Number of bonds
0 42

Atom data
0,0,1 -18.497
0,0,2 -8.036
0,0,3 -10.969
0,0,bondlist {0 1 2}
0,0,conns 4
0,0,element C
0,0,imagebondlist {}
0,0,no -1
0,0,property,AtomType C
0,0,property,PDBChain A
0,0,property,PDBName C1
0,0,property,ResidueNumber -1
0,0,property,ResidueType ---
0,0,property,SurfaceRadius 1.700
0,0,property,TriposType C.2
0,0,property,showatom 1
0,1,1 -19.011
0,1,2 -9.137
0,1,3 -11.764
0,1,bondlist {0 3}
0,1,conns 4
0,1,element O
0,1,imagebondlist {}
0,1,no -1
0,1,property,AtomType O
0,1,property,PDBChain A
0,1,property,PDBName O1
0,1,property,ResidueNumber -1
0,1,property,ResidueType ---
0,1,property,SurfaceRadius 1.517
0,1,property,TriposType O.3
0,1,property,showatom 1
0,10,1 -20.996
0,10,2 -7.274
0,10,3 -9.5
0,10,bondlist 11
0,10,conns 1
0,10,element H
0,10,imagebondlist {}
0,10,no -1
0,10,property,AtomType H
0,10,property,PDBChain A
0,10,property,PDBName H5
0,10,property,ResidueNumber -1
0,10,property,ResidueType ---
0,10,property,SurfaceRadius 1.350
0,10,property,TriposType H
0,10,property,showatom 1
0,100,1 -15.703
0,100,2 -11.368
0,100,3 -7.755
0,100,bondlist 113
0,100,conns 1
0,100,element H
0,100,imagebondlist {}
0,100,no -1
0,100,property,AtomType H
0,100,property,PDBChain A
0,100,property,PDBName H47
0,100,property,ResidueNumber -1
0,100,property,ResidueType ---
0,100,property,SurfaceRadius 1.350
0,100,property,TriposType H
0,100,property,showatom 1
0,101,1 -15.274
0,101,2 -11.231
0,101,3 -9.885
0,101,bondlist {100 114 115 116}
0,101,conns 4
0,101,element C
0,101,imagebondlist {}
0,101,no -1
0,101,property,AtomType C
0,101,property,PDBChain A
0,101,property,PDBName C42
0,101,property,ResidueNumber -1
0,101,property,ResidueType ---
0,101,property,SurfaceRadius 1.700
0,101,property,TriposType C.3
0,101,property,showatom 1
0,102,1 -15.717
0,102,2 -10.232
0,102,3 -9.958
0,102,bondlist 115
0,102,conns 1
0,102,element H
0,102,imagebondlist {}
0,102,no -1
0,102,property,AtomType H
0,102,property,PDBChain A
0,102,property,PDBName H48
0,102,property,ResidueNumber -1
0,102,property,ResidueType ---
0,102,property,SurfaceRadius 1.350
0,102,property,TriposType H
0,102,property,showatom 1
0,103,1 -14.393
0,103,2 -11.241
0,103,3 -10.539
0,103,bondlist 116
0,103,conns 1
0,103,element H
0,103,imagebondlist {}
0,103,no -1
0,103,property,AtomType H
0,103,property,PDBChain A
0,103,property,PDBName H49
0,103,property,ResidueNumber -1
0,103,property,ResidueType ---
0,103,property,SurfaceRadius 1.350
0,103,property,TriposType H
0,103,property,showatom 1
0,104,1 -18.478
0,104,2 -6.847
0,104,3 -17.086
0,104,bondlist {31 117 118 119}
0,104,conns 4
0,104,element C
0,104,imagebondlist {}
0,104,no -1
0,104,property,AtomType C
0,104,property,PDBChain A
0,104,property,PDBName C43
0,104,property,ResidueNumber -1
0,104,property,ResidueType ---
0,104,property,SurfaceRadius 1.700
0,104,property,TriposType C.3
0,104,property,showatom 1
0,105,1 -19.021
0,105,2 -6.489
0,105,3 -17.966
0,105,bondlist 117
0,105,conns 1
0,105,element H
0,105,imagebondlist {}
0,105,no -1
0,105,property,AtomType H
0,105,property,PDBChain A
0,105,property,PDBName H50
0,105,property,ResidueNumber -1
0,105,property,ResidueType ---
0,105,property,SurfaceRadius 1.350
0,105,property,TriposType H
0,105,property,showatom 1
0,106,1 -17.582
0,106,2 -7.371
0,106,3 -17.436
0,106,bondlist 118
0,106,conns 1
0,106,element H
0,106,imagebondlist {}
0,106,no -1
0,106,property,AtomType H
0,106,property,PDBChain A
0,106,property,PDBName H51
0,106,property,ResidueNumber -1
0,106,property,ResidueType ---
0,106,property,SurfaceRadius 1.350
0,106,property,TriposType H
0,106,property,showatom 1
0,107,1 -18.142
0,107,2 -5.973
0,107,3 -16.522
0,107,bondlist 119
0,107,conns 1
0,107,element H
0,107,imagebondlist {}
0,107,no -1
0,107,property,AtomType H
0,107,property,PDBChain A
0,107,property,PDBName H52
0,107,property,ResidueNumber -1
0,107,property,ResidueType ---
0,107,property,SurfaceRadius 1.350
0,107,property,TriposType H
0,107,property,showatom 1
0,108,1 -25.193
0,108,2 -11.387
0,108,3 -13.327
0,108,bondlist {48 120 121 122}
0,108,conns 4
0,108,element C
0,108,imagebondlist {}
0,108,no -1
0,108,property,AtomType C
0,108,property,PDBChain A
0,108,property,PDBName C44
0,108,property,ResidueNumber -1
0,108,property,ResidueType ---
0,108,property,SurfaceRadius 1.700
0,108,property,TriposType C.3
0,108,property,showatom 1
0,109,1 -25.438
0,109,2 -10.394
0,109,3 -13.721
0,109,bondlist 120
0,109,conns 1
0,109,element H
0,109,imagebondlist {}
0,109,no -1
0,109,property,AtomType H
0,109,property,PDBChain A
0,109,property,PDBName H53
0,109,property,ResidueNumber -1
0,109,property,ResidueType ---
0,109,property,SurfaceRadius 1.350
0,109,property,TriposType H
0,109,property,showatom 1
0,11,1 -21.782
0,11,2 -6.055
0,11,3 -11.085
0,11,bondlist {12 13 14 15}
0,11,conns 4
0,11,element C
0,11,imagebondlist {}
0,11,no -1
0,11,property,AtomType C
0,11,property,PDBChain A
0,11,property,PDBName C5
0,11,property,ResidueNumber -1
0,11,property,ResidueType ---
0,11,property,SurfaceRadius 1.700
0,11,property,TriposType C.3
0,11,property,showatom 1
0,110,1 -24.963
0,110,2 -11.26
0,110,3 -12.267
0,110,bondlist 121
0,110,conns 1
0,110,element H
0,110,imagebondlist {}
0,110,no -1
0,110,property,AtomType H
0,110,property,PDBChain A
0,110,property,PDBName H54
0,110,property,ResidueNumber -1
0,110,property,ResidueType ---
0,110,property,SurfaceRadius 1.350
0,110,property,TriposType H
0,110,property,showatom 1
0,111,1 -26.09
0,111,2 -12.004
0,111,3 -13.445
0,111,bondlist 122
0,111,conns 1
0,111,element H
0,111,imagebondlist {}
0,111,no -1
0,111,property,AtomType H
0,111,property,PDBChain A
0,111,property,PDBName H55
0,111,property,ResidueNumber -1
0,111,property,ResidueType ---
0,111,property,SurfaceRadius 1.350
0,111,property,TriposType H
0,111,property,showatom 1
0,112,1 -24.301
0,112,2 -19.108
0,112,3 -9.935
0,112,bondlist {61 123 124 125}
0,112,conns 4
0,112,element C
0,112,imagebondlist {}
0,112,no -1
0,112,property,AtomType C
0,112,property,PDBChain A
0,112,property,PDBName C45
0,112,property,ResidueNumber -1
0,112,property,ResidueType ---
0,112,property,SurfaceRadius 1.700
0,112,property,TriposType C.3
0,112,property,showatom 1
0,113,1 -23.467
0,113,2 -19.687
0,113,3 -10.345
0,113,bondlist 123
0,113,conns 1
0,113,element H
0,113,imagebondlist {}
0,113,no -1
0,113,property,AtomType H
0,113,property,PDBChain A
0,113,property,PDBName H56
0,113,property,ResidueNumber -1
0,113,property,ResidueType ---
0,113,property,SurfaceRadius 1.350
0,113,property,TriposType H
0,113,property,showatom 1
0,114,1 -25.088
0,114,2 -19.073
0,114,3 -10.697
0,114,bondlist 124
0,114,conns 1
0,114,element H
0,114,imagebondlist {}
0,114,no -1
0,114,property,AtomType H
0,114,property,PDBChain A
0,114,property,PDBName H57
0,114,property,ResidueNumber -1
0,114,property,ResidueType ---
0,114,property,SurfaceRadius 1.350
0,114,property,TriposType H
0,114,property,showatom 1
0,115,1 -24.698
0,115,2 -19.653
0,115,3 -9.071
0,115,bondlist 125
0,115,conns 1
0,115,element H
0,115,imagebondlist {}
0,115,no -1
0,115,property,AtomType H
0,115,property,PDBChain A
0,115,property,PDBName H58
0,115,property,ResidueNumber -1
0,115,property,ResidueType ---
0,115,property,SurfaceRadius 1.350
0,115,property,TriposType H
0,115,property,showatom 1
0,116,1 -23.137
0,116,2 -15.579
0,116,3 -7.14
0,116,bondlist {67 126 127 128}
0,116,conns 4
0,116,element C
0,116,imagebondlist {}
0,116,no -1
0,116,property,AtomType C
0,116,property,PDBChain A
0,116,property,PDBName C46
0,116,property,ResidueNumber -1
0,116,property,ResidueType ---
0,116,property,SurfaceRadius 1.700
0,116,property,TriposType C.3
0,116,property,showatom 1
0,117,1 -23.308
0,117,2 -16.118
0,117,3 -6.2
0,117,bondlist 126
0,117,conns 1
0,117,element H
0,117,imagebondlist {}
0,117,no -1
0,117,property,AtomType H
0,117,property,PDBChain A
0,117,property,PDBName H59
0,117,property,ResidueNumber -1
0,117,property,ResidueType ---
0,117,property,SurfaceRadius 1.350
0,117,property,TriposType H
0,117,property,showatom 1
0,118,1 -24.106
0,118,2 -15.363
0,118,3 -7.597
0,118,bondlist 127
0,118,conns 1
0,118,element H
0,118,imagebondlist {}
0,118,no -1
0,118,property,AtomType H
0,118,property,PDBChain A
0,118,property,PDBName H60
0,118,property,ResidueNumber -1
0,118,property,ResidueType ---
0,118,property,SurfaceRadius 1.350
0,118,property,TriposType H
0,118,property,showatom 1
0,119,1 -22.67
0,119,2 -14.625
0,119,3 -6.862
0,119,bondlist 128
0,119,conns 1
0,119,element H
0,119,imagebondlist {}
0,119,no -1
0,119,property,AtomType H
0,119,property,PDBChain A
0,119,property,PDBName H61
0,119,property,ResidueNumber -1
0,119,property,ResidueType ---
0,119,property,SurfaceRadius 1.350
0,119,property,TriposType H
0,119,property,showatom 1
0,12,1 -21.765
0,12,2 -5.011
0,12,3 -11.419
0,12,bondlist 13
0,12,conns 1
0,12,element H
0,12,imagebondlist {}
0,12,no -1
0,12,property,AtomType H
0,12,property,PDBChain A
0,12,property,PDBName H6
0,12,property,ResidueNumber -1
0,12,property,ResidueType ---
0,12,property,SurfaceRadius 1.350
0,12,property,TriposType H
0,12,property,showatom 1
0,120,1 -20.013
0,120,2 -15.01
0,120,3 -11.167
0,120,bondlist {79 129 130 131}
0,120,conns 4
0,120,element C
0,120,imagebondlist {}
0,120,no -1
0,120,property,AtomType C
0,120,property,PDBChain A
0,120,property,PDBName C47
0,120,property,ResidueNumber -1
0,120,property,ResidueType ---
0,120,property,SurfaceRadius 1.700
0,120,property,TriposType C.3
0,120,property,showatom 1
0,121,1 -20.435
0,121,2 -16.019
0,121,3 -11.184
0,121,bondlist 129
0,121,conns 1
0,121,element H
0,121,imagebondlist {}
0,121,no -1
0,121,property,AtomType H
0,121,property,PDBChain A
0,121,property,PDBName H62
0,121,property,ResidueNumber -1
0,121,property,ResidueType ---
0,121,property,SurfaceRadius 1.350
0,121,property,TriposType H
0,121,property,showatom 1
0,122,1 -18.994
0,122,2 -15.076
0,122,3 -11.57
0,122,bondlist 130
0,122,conns 1
0,122,element H
0,122,imagebondlist {}
0,122,no -1
0,122,property,AtomType H
0,122,property,PDBChain A
0,122,property,PDBName H63
0,122,property,ResidueNumber -1
0,122,property,ResidueType ---
0,122,property,SurfaceRadius 1.350
0,122,property,TriposType H
0,122,property,showatom 1
0,123,1 -20.58
0,123,2 -14.42
0,123,3 -11.883
0,123,bondlist 131
0,123,conns 1
0,123,element H
0,123,imagebondlist {}
0,123,no -1
0,123,property,AtomType H
0,123,property,PDBChain A
0,123,property,PDBName H64
0,123,property,ResidueNumber -1
0,123,property,ResidueType ---
0,123,property,SurfaceRadius 1.350
0,123,property,TriposType H
0,123,property,showatom 1
0,124,1 -22.871
0,124,2 -12.305
0,124,3 -9.569000000000001
0,124,bondlist {84 132 133 134}
0,124,conns 4
0,124,element C
0,124,imagebondlist {}
0,124,no -1
0,124,property,AtomType C
0,124,property,PDBChain A
0,124,property,PDBName C48
0,124,property,ResidueNumber -1
0,124,property,ResidueType ---
0,124,property,SurfaceRadius 1.700
0,124,property,TriposType C.3
0,124,property,showatom 1
0,125,1 -22.722
0,125,2 -11.76
0,125,3 -8.628
0,125,bondlist 132
0,125,conns 1
0,125,element H
0,125,imagebondlist {}
0,125,no -1
0,125,property,AtomType H
0,125,property,PDBChain A
0,125,property,PDBName H65
0,125,property,ResidueNumber -1
0,125,property,ResidueType ---
0,125,property,SurfaceRadius 1.350
0,125,property,TriposType H
0,125,property,showatom 1
0,126,1 -23.404
0,126,2 -13.232
0,126,3 -9.333
0,126,bondlist 133
0,126,conns 1
0,126,element H
0,126,imagebondlist {}
0,126,no -1
0,126,property,AtomType H
0,126,property,PDBChain A
0,126,property,PDBName H66
0,126,property,ResidueNumber -1
0,126,property,ResidueType ---
0,126,property,SurfaceRadius 1.350
0,126,property,TriposType H
0,126,property,showatom 1
0,127,1 -23.514
0,127,2 -11.692
0,127,3 -10.204
0,127,bondlist 134
0,127,conns 1
0,127,element H
0,127,imagebondlist {}
0,127,no -1
0,127,property,AtomType H
0,127,property,PDBChain A
0,127,property,PDBName H67
0,127,property,ResidueNumber -1
0,127,property,ResidueType ---
0,127,property,SurfaceRadius 1.350
0,127,property,TriposType H
0,127,property,showatom 1
0,128,1 -17.553
0,128,2 -10.824
0,128,3 -13.713
0,128,bondlist {94 135 136 137}
0,128,conns 4
0,128,element C
0,128,imagebondlist {}
0,128,no -1
0,128,property,AtomType C
0,128,property,PDBChain A
0,128,property,PDBName C49
0,128,property,ResidueNumber -1
0,128,property,ResidueType ---
0,128,property,SurfaceRadius 1.700
0,128,property,TriposType C.3
0,128,property,showatom 1
0,129,1 -18.213
0,129,2 -11.637
0,129,3 -14.028
0,129,bondlist 135
0,129,conns 1
0,129,element H
0,129,imagebondlist {}
0,129,no -1
0,129,property,AtomType H
0,129,property,PDBChain A
0,129,property,PDBName H68
0,129,property,ResidueNumber -1
0,129,property,ResidueType ---
0,129,property,SurfaceRadius 1.350
0,129,property,TriposType H
0,129,property,showatom 1
0,13,1 -22.823
0,13,2 -6.316
0,13,3 -10.867
0,13,bondlist 14
0,13,conns 1
0,13,element H
0,13,imagebondlist {}
0,13,no -1
0,13,property,AtomType H
0,13,property,PDBChain A
0,13,property,PDBName H7
0,13,property,ResidueNumber -1
0,13,property,ResidueType ---
0,13,property,SurfaceRadius 1.350
0,13,property,TriposType H
0,13,property,showatom 1
0,130,1 -16.606
0,130,2 -10.942
0,130,3 -14.25
0,130,bondlist 136
0,130,conns 1
0,130,element H
0,130,imagebondlist {}
0,130,no -1
0,130,property,AtomType H
0,130,property,PDBChain A
0,130,property,PDBName H69
0,130,property,ResidueNumber -1
0,130,property,ResidueType ---
0,130,property,SurfaceRadius 1.350
0,130,property,TriposType H
0,130,property,showatom 1
0,131,1 -17.991
0,131,2 -9.879
0,131,3 -14.042
0,131,bondlist 137
0,131,conns 1
0,131,element H
0,131,imagebondlist {}
0,131,no -1
0,131,property,AtomType H
0,131,property,PDBChain A
0,131,property,PDBName H70
0,131,property,ResidueNumber -1
0,131,property,ResidueType ---
0,131,property,SurfaceRadius 1.350
0,131,property,TriposType H
0,131,property,showatom 1
0,132,1 -24.88
0,132,2 -11.683
0,132,3 -17.054
0,132,bondlist {46 138 139 140}
0,132,conns 4
0,132,element C
0,132,imagebondlist {}
0,132,no -1
0,132,property,AtomType C
0,132,property,PDBChain A
0,132,property,PDBName C50
0,132,property,ResidueNumber -1
0,132,property,ResidueType ---
0,132,property,SurfaceRadius 1.700
0,132,property,TriposType C.3
0,132,property,showatom 1
0,133,1 -25.653
0,133,2 -11.211
0,133,3 -17.668
0,133,bondlist 138
0,133,conns 1
0,133,element H
0,133,imagebondlist {}
0,133,no -1
0,133,property,AtomType H
0,133,property,PDBChain A
0,133,property,PDBName H71
0,133,property,ResidueNumber -1
0,133,property,ResidueType ---
0,133,property,SurfaceRadius 1.350
0,133,property,TriposType H
0,133,property,showatom 1
0,134,1 -25.323
0,134,2 -12.543
0,134,3 -16.541
0,134,bondlist 139
0,134,conns 1
0,134,element H
0,134,imagebondlist {}
0,134,no -1
0,134,property,AtomType H
0,134,property,PDBChain A
0,134,property,PDBName H72
0,134,property,ResidueNumber -1
0,134,property,ResidueType ---
0,134,property,SurfaceRadius 1.350
0,134,property,TriposType H
0,134,property,showatom 1
0,135,1 -24.069
0,135,2 -12.007
0,135,3 -17.714
0,135,bondlist 140
0,135,conns 1
0,135,element H
0,135,imagebondlist {}
0,135,no -1
0,135,property,AtomType H
0,135,property,PDBChain A
0,135,property,PDBName H73
0,135,property,ResidueNumber -1
0,135,property,ResidueType ---
0,135,property,SurfaceRadius 1.350
0,135,property,TriposType H
0,135,property,showatom 1
0,136,1 -18.584
0,136,2 -18.681
0,136,3 -7.802
0,136,bondlist {73 141 142 143}
0,136,conns 4
0,136,element C
0,136,imagebondlist {}
0,136,no -1
0,136,property,AtomType C
0,136,property,PDBChain A
0,136,property,PDBName C51
0,136,property,ResidueNumber -1
0,136,property,ResidueType ---
0,136,property,SurfaceRadius 1.700
0,136,property,TriposType C.3
0,136,property,showatom 1
0,137,1 -17.774
0,137,2 -19.096
0,137,3 -7.195
0,137,bondlist 141
0,137,conns 1
0,137,element H
0,137,imagebondlist {}
0,137,no -1
0,137,property,AtomType H
0,137,property,PDBChain A
0,137,property,PDBName H74
0,137,property,ResidueNumber -1
0,137,property,ResidueType ---
0,137,property,SurfaceRadius 1.350
0,137,property,TriposType H
0,137,property,showatom 1
0,138,1 -18.415
0,138,2 -18.96
0,138,3 -8.846
0,138,bondlist 142
0,138,conns 1
0,138,element H
0,138,imagebondlist {}
0,138,no -1
0,138,property,AtomType H
0,138,property,PDBChain A
0,138,property,PDBName H75
0,138,property,ResidueNumber -1
0,138,property,ResidueType ---
0,138,property,SurfaceRadius 1.350
0,138,property,TriposType H
0,138,property,showatom 1
0,139,1 -19.529
0,139,2 -19.096
0,139,3 -7.436
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0,67,bondlist {75 77}
0,67,conns 4
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0,67,imagebondlist {}
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0,67,property,AtomType O
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0,67,property,ResidueNumber -1
0,67,property,ResidueType ---
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0,67,property,TriposType O.3
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0,68,2 -13.513
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0,68,imagebondlist {}
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0,68,property,ResidueType ---
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0,75,2 -10.275
0,75,3 -10.073
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0,75,conns 4
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0,75,imagebondlist {}
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0,75,property,PDBChain A
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0,75,property,ResidueNumber -1
0,75,property,ResidueType ---
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0,76,conns 4
0,76,element C
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0,76,property,ResidueType ---
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0,76,property,TriposType C.3
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0,77,2 -11.129
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0,77,bondlist 87
0,77,conns 1
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0,77,imagebondlist {}
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0,78,property,PDBChain A
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0,159,2 176
0,159,no 12
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0,16,1 14
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0,160,2 172
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0,163,2 185
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0,164,2 177
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0,166,no 19
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0,174,2 178
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0,179,no 32
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0,18,2 17
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0,180,2 156
0,180,no 33
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0,180,property,bondstyle 2
0,181,1 152
0,181,2 153
0,181,no 34
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0,182,no 35
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0,183,property,bondstyle 2
0,184,1 148
0,184,2 149
0,184,no 37
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0,185,2 161
0,185,no 38
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0,186,no 39
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0,187,no 40
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0,188,no 41
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0,19,2 18
0,19,no -1
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0,19,property,bondstyle 2
0,2,1 0
0,2,2 3
0,2,no -1
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0,21,2 20
0,21,no -1
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0,23,property,bondstyle 2
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0,24,2 23
0,24,no -1
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0,25,no -1
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0,26,2 26
0,26,no -1
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0,26,property,bondstyle 2
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0,27,2 34
0,27,no -1
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0,28,no -1
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0,29,no -1
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0,29,property,bondstyle 2
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0,3,no -1
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0,3,property,bondstyle 2
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0,31,2 104
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0,47,no -1
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0,49,no -1
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0,50,no -1
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0,57,no -1
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0,59,no -1
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0,60,no -1
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0,70,no -1
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0,72,no -1
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0,79,2 120
0,79,no -1
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0,93,no -1
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DUMMYELEMENT {}

Number of atomIDs
0 187

Number of bondIDs
0 189

Atom IDs
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0,1 145
0,10 154
0,100 57
0,101 58
0,102 59
0,103 60
0,104 61
0,105 62
0,106 63
0,107 64
0,108 65
0,109 66
0,11 155
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0,12 156
0,120 77
0,121 78
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0,123 80
0,124 81
0,125 82
0,126 83
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0,13 157
0,130 87
0,131 88
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0,134 91
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0,136 93
0,137 94
0,138 95
0,139 96
0,14 158
0,140 97
0,141 98
0,142 99
0,143 100
0,144 101
0,145 102
0,146 103
0,147 104
0,148 105
0,149 106
0,15 159
0,150 107
0,151 108
0,152 109
0,153 110
0,154 111
0,155 112
0,156 113
0,157 114
0,158 115
0,159 116
0,16 160
0,160 117
0,161 118
0,162 119
0,163 120
0,164 121
0,165 122
0,166 123
0,167 124
0,168 125
0,169 126
0,17 161
0,170 127
0,171 128
0,172 129
0,173 130
0,174 131
0,175 132
0,176 133
0,177 134
0,178 135
0,179 136
0,18 162
0,180 137
0,181 138
0,182 139
0,183 140
0,184 141
0,185 142
0,186 143
0,19 163
0,2 146
0,20 164
0,21 165
0,22 166
0,23 167
0,24 168
0,25 169
0,26 170
0,27 171
0,28 172
0,29 173
0,3 147
0,30 174
0,31 175
0,32 176
0,33 177
0,34 178
0,35 179
0,36 180
0,37 181
0,38 182
0,39 183
0,4 148
0,40 184
0,41 185
0,42 186
0,43 0
0,44 1
0,45 2
0,46 3
0,47 4
0,48 5
0,49 6
0,5 149
0,50 7
0,51 8
0,52 9
0,53 10
0,54 11
0,55 12
0,56 13
0,57 14
0,58 15
0,59 16
0,6 150
0,60 17
0,61 18
0,62 19
0,63 20
0,64 21
0,65 22
0,66 23
0,67 24
0,68 25
0,69 26
0,7 151
0,70 27
0,71 28
0,72 29
0,73 30
0,74 31
0,75 32
0,76 33
0,77 34
0,78 35
0,79 36
0,8 152
0,80 37
0,81 38
0,82 39
0,83 40
0,84 41
0,85 42
0,86 43
0,87 44
0,88 45
0,89 46
0,9 153
0,90 47
0,91 48
0,92 49
0,93 50
0,94 51
0,95 52
0,96 53
0,97 54
0,98 55
0,99 56
DUMMYELEMENT {}

Bond IDs
0,0 147
0,1 148
0,10 157
0,100 58
0,101 59
0,102 60
0,103 61
0,104 62
0,105 63
0,106 64
0,107 65
0,108 66
0,109 67
0,11 158
0,110 68
0,111 69
0,112 70
0,113 71
0,114 72
0,115 73
0,116 74
0,117 75
0,118 76
0,119 77
0,12 159
0,120 78
0,121 79
0,122 80
0,123 81
0,124 82
0,125 83
0,126 84
0,127 85
0,128 86
0,129 87
0,13 160
0,130 88
0,131 89
0,132 90
0,133 91
0,134 92
0,135 93
0,136 94
0,137 95
0,138 96
0,139 97
0,14 161
0,140 98
0,141 99
0,142 100
0,143 101
0,144 102
0,145 103
0,146 104
0,147 105
0,148 106
0,149 107
0,15 162
0,150 108
0,151 109
0,152 110
0,153 111
0,154 112
0,155 113
0,156 114
0,157 115
0,158 116
0,159 117
0,16 163
0,160 118
0,161 119
0,162 120
0,163 121
0,164 122
0,165 123
0,166 124
0,167 125
0,168 126
0,169 127
0,17 164
0,170 128
0,171 129
0,172 130
0,173 131
0,174 132
0,175 133
0,176 134
0,177 135
0,178 136
0,179 137
0,18 165
0,180 138
0,181 139
0,182 140
0,183 141
0,184 142
0,185 143
0,186 144
0,187 145
0,188 146
0,19 166
0,2 149
0,20 167
0,21 168
0,22 169
0,23 170
0,24 171
0,25 172
0,26 173
0,27 174
0,28 175
0,29 176
0,3 150
0,30 177
0,31 178
0,32 179
0,33 180
0,34 181
0,35 182
0,36 183
0,37 184
0,38 185
0,39 186
0,4 151
0,40 187
0,41 188
0,42 0
0,43 1
0,44 2
0,45 3
0,46 4
0,47 5
0,48 6
0,49 7
0,5 152
0,50 8
0,51 9
0,52 10
0,53 11
0,54 12
0,55 13
0,56 14
0,57 15
0,58 16
0,59 17
0,6 153
0,60 18
0,61 19
0,62 20
0,63 21
0,64 22
0,65 23
0,66 24
0,67 25
0,68 26
0,69 27
0,7 154
0,70 28
0,71 29
0,72 30
0,73 31
0,74 32
0,75 33
0,76 34
0,77 35
0,78 36
0,79 37
0,8 155
0,80 38
0,81 39
0,82 40
0,83 41
0,84 42
0,85 43
0,86 44
0,87 45
0,88 46
0,89 47
0,9 156
0,90 48
0,91 49
0,92 50
0,93 51
0,94 52
0,95 53
0,96 54
0,97 55
0,98 56
0,99 57
DUMMYELEMENT {}

Solvent method
0 Allinger

Lattice data
0,1,1 10.0
0,1,2 0.0
0,1,3 0.0
0,2,1 0.0
0,2,2 10.0
0,2,3 0.0
0,3,1 0.0
0,3,2 0.0
0,3,3 10.0
0,n 0

UserLattice
0 0

Me
0

Dialog values
Pdb::pdbfile {}
Pdb::solvent None
Pdb::solventbox Sphere
Pdb::solventsize +6.0
Untitled,charge 0.0
acereaction {}
acereaction.cutoff 80.0
acereaction.destination 20
acereaction.digressionfactor 4
acereaction.edgethreshold1 2
acereaction.edgethreshold2 2
acereaction.fragments {}
acereaction.reactiveatoms {}
adf.a1fit 10.0
adf.accurategradients 0
adf.adddiffusefit 0
adf.alldipmat 0
adf.allow {}
adf.allpoints 1
adf.analyticalfreq.b1size {}
adf.analyticalfreq.b1thresh 1e-10
adf.analyticalfreq.check_cpks_from_iteration 1
adf.analyticalfreq.debug {}
adf.analyticalfreq.hessian reflect
adf.analyticalfreq.max_cpks_iterations 20
adf.analyticalfreq.print {}
adf.analyticalfreq.printnormalmodeanalysis 0
adf.analyticalfreq.u1_accuracy 5.0
adf.aomat2file 0
adf.aoresponse.frequencies.max 0.0
adf.aoresponse.frequencies.min 0.0
adf.aoresponse.frequencies.nvals 1
adf.aromaticity 0
adf.aromaticity.maxring {}
adf.atomicchargestypeforams Mulliken
adf.balance 0
adf.basis.core Large
adf.basis.createoutput 0
adf.basis.fittype Auto
adf.basis.path {}
adf.basis.type TZP
adf.beckegrid.allowangularboost 1
adf.beckegrid.innershellspruning 1
adf.beckegrid.partitionfunpruning 1
adf.beckegrid.qpnear {}
adf.beckegrid.radialgridboost {}
adf.bondorders.printall 0
adf.bondorders.printtolerance 0.2
adf.bondorders.typeforams Nalewajski-Mrozek-3
adf.calcoverlaponly 0
adf.cdft.allatoms 0
adf.cdft.analyticalhessian 0
adf.cdft.chargeandspin 0
adf.cdft.constraints {}
adf.cdft.constraintype Charge
adf.cdft.donotoptimize 0
adf.cdft.excitedcdft 0
adf.cdft.gst21 {}
adf.cdft.initialmultipliers {}
adf.cdft.maxiter 200
adf.cdft.metric 0
adf.cdft.natomsperset {}
adf.cdft.nconstraints 1
adf.cdft.onlycharge 1
adf.cdft.onlyspin 0
adf.cdft.poptype YukawaLike
adf.cdft.print low
adf.cdft.selfconsistent 0
adf.cdft.stepsize 0.5
adf.cdft.theatoms {}
adf.cdft.threshold 1e-10
adf.cm5 0
adf.comment {}
adf.conceptualdft.analysislevel Normal
adf.conceptualdft.atomstodo {}
adf.conceptualdft.domains.border 7.0
adf.conceptualdft.domains.display 0.005
adf.conceptualdft.domains.enabled 0
adf.conceptualdft.domains.ensemble Canonical
adf.conceptualdft.domains.radius 0.0
adf.conceptualdft.domains.spacing 0.1
adf.conceptualdft.domains.threshold 0.001
adf.conceptualdft.electronegativity 0
adf.conceptualdft.enabled 0
adf.constructpot.converge 1e-06
adf.constructpot.cpbasis 1
adf.constructpot.cpgrid 0
adf.constructpot.cutnegativedens 0.0001
adf.constructpot.damp 1.0
adf.constructpot.densconv {}
adf.constructpot.eigenshift 0.01
adf.constructpot.fitbas 1
adf.constructpot.fixedlambda 0
adf.constructpot.importdens {}
adf.constructpot.lambda 0.01
adf.constructpot.potbas {}
adf.constructpot.potproj {}
adf.constructpot.projchange -1.0
adf.constructpot.projsmalldens 1e-50
adf.constructpot.qpiterations 1000
adf.constructpot.smalleigthresh 0.0001
adf.constructpot.startpot {}
adf.constructpot.stepsize 1.0
adf.constructpot.svd 0
adf.constructpot.tikh 0.0
adf.corepotentials {}
adf.create {}
adf.currentresponse.cdspec 0
adf.currentresponse.damping 0.0
adf.currentresponse.gtensor 0
adf.currentresponse.magnet 0
adf.currentresponse.nct 0.0
adf.currentresponse.nmrshielding 0
adf.currentresponse.novk 0
adf.currentresponse.parabolic 0.0
adf.currentresponse.partvk 1.0
adf.currentresponse.qianvignale 0
adf.currentresponse.static 0
adf.cvndft.cv_dft.initguess TDDFT
adf.cvndft.dscf_cv_dft.damping 0.2
adf.cvndft.dscf_cv_dft.damporbrelax 0.2
adf.cvndft.dscf_cv_dft.dampvariable 0
adf.cvndft.dscf_cv_dft.initguess SOR
adf.cvndft.dscf_cv_dft.optimize SVD
adf.cvndft.dscf_cv_dft.relaxalpha 1
adf.cvndft.dscf_cv_dft.relaxbeta 1
adf.cvndft.iteration 50
adf.cvndft.r_cv_dft.damporbrelax 0.2
adf.cvndft.r_cv_dft.dampvariable 0
adf.cvndft.r_cv_dft.initguess TDDFT
adf.cvndft.r_cv_dft.relaxalpha 1
adf.cvndft.r_cv_dft.relaxbeta 1
adf.cvndft.rscf_cv_dft.damping 0.2
adf.cvndft.rscf_cv_dft.damporbrelax 0.2
adf.cvndft.rscf_cv_dft.dampvariable 0
adf.cvndft.rscf_cv_dft.initguess TDDFT
adf.cvndft.rscf_cv_dft.relaxalpha 1
adf.cvndft.rscf_cv_dft.relaxbeta 1
adf.cvndft.scf_cv_dft.damping 0.2
adf.cvndft.scf_cv_dft.dampvariable 0
adf.cvndft.scf_cv_dft.initguess TDDFT
adf.cvndft.tolerance 0.0001
adf.debug {}
adf.densprep 0
adf.dependency.bas 0.0001
adf.dependency.eig 100000000.0
adf.dependency.fit 1e-10
adf.diffuse 0
adf.dimpar {}
adf.dimqm {}
adf.dipolelength 0
adf.dipoleresponse 0
adf.dumpbasisonly 0
adf.electrontransfer.cdft 0
adf.electrontransfer.debug 0
adf.electrontransfer.disjoint Auto
adf.electrontransfer.fde 0
adf.electrontransfer.invthr 0.001
adf.electrontransfer.joint Auto
adf.electrontransfer.knadd 0
adf.electrontransfer.nonct 0
adf.electrontransfer.numfrag {}
adf.electrontransfer.print {}
adf.energyfrag {}
adf.eprint.atompop {}
adf.eprint.baspop {}
adf.eprint.fit {}
adf.eprint.frag {}
adf.eprint.fragpop {}
adf.eprint.freq {}
adf.eprint.geostep {}
adf.eprint.numint {}
adf.eprint.orbpop {}
adf.eprint.orbpoper {}
adf.eprint.repeat {}
adf.eprint.tf {}
adf.esr.enabled 0
adf.etsnocv.ekmin 2.0
adf.etsnocv.enabled 0
adf.etsnocv.enocv 0.05
adf.etsnocv.rhokmin 0.01
adf.etsnocv.type None
adf.exactdensity 0
adf.excitations.allxasmoments 0
adf.excitations.allxasquadrupole 0
adf.excitations.alsorestricted Auto
adf.excitations.analytical 0
adf.excitations.asympcor 500.0
adf.excitations.cdspectrum 0
adf.excitations.descriptors 0
adf.excitations.descriptors_ct_at_rab 2.0
adf.excitations.dtensor {}
adf.excitations.esestdm 0
adf.excitations.fullkernel 0
adf.excitations.gtensor {}
adf.excitations.hda 0
adf.excitations.hda_cutoff 10000000.0
adf.excitations.iterations 200
adf.excitations.kfwrite 3
adf.excitations.lowest 20
adf.excitations.n_sfo 40
adf.excitations.nto 0
adf.excitations.orthonormality 1e-06
adf.excitations.residu 1e-06
adf.excitations.scalecoul 1.0
adf.excitations.scalehf 1.0
adf.excitations.scalexc 1.0
adf.excitations.select {}
adf.excitations.sfoanalysis 0
adf.excitations.singleorbtrans 0
adf.excitations.sosfreq {}
adf.excitations.stda 0
adf.excitations.stddft 0
adf.excitations.td-dftb 0
adf.excitations.tolerance 1e-06
adf.excitations.vectors {}
adf.excitations.velocity 0
adf.excitations.xas 0
adf.excitedgo.allgradients 0
adf.excitedgo.cpks.eps 0.0001
adf.excitedgo.cpks.iterout 5
adf.excitedgo.cpks.nopreconiter 200
adf.excitedgo.cpks.preconiter 30
adf.excitedgo.eigenfollow 0
adf.excitedgo.output 0
adf.excitedgo.sing_grads {}
adf.excitedgo.singlet 1
adf.excitedgo.state {}
adf.excitedgo.trip_grads {}
adf.excitedgo.triplet 0
adf.extendedpopan 0
adf.externals {}
adf.fde.amolfde 0
adf.fde.capdensconv 0.0001
adf.fde.cappotbasis 0
adf.fde.cappotlinesearch 0
adf.fde.capradius 3.0
adf.fde.cjcorr 0.1
adf.fde.coulomb Auto
adf.fde.dipole 0
adf.fde.e00 Auto
adf.fde.eigenshift 0.01
adf.fde.energy 0
adf.fde.externalortho 1000000.0
adf.fde.extprintenergy 0
adf.fde.freezeandthawcycles {}
adf.fde.freezeandthawdenstype {}
adf.fde.freezeandthawpostscf Auto
adf.fde.fullgrid 0
adf.fde.gga97 Auto
adf.fde.ggapotcfd {}
adf.fde.ggapotxfd {}
adf.fde.lambdatikh 0.1
adf.fde.lbdamp 0.25
adf.fde.lbmaxstep 0.05
adf.fde.llp91 Auto
adf.fde.llp91s Auto
adf.fde.ndsd {}
adf.fde.nocapsepconv Auto
adf.fde.nofdkern 1
adf.fde.ol91a Auto
adf.fde.ol91b Auto
adf.fde.onegrid 0
adf.fde.p92 Auto
adf.fde.pbe2 Auto
adf.fde.pbe3 Auto
adf.fde.pbe4 Auto
adf.fde.pdft 0
adf.fde.printeachcycle 0
adf.fde.printrho2 0
adf.fde.pw86k Auto
adf.fde.pw91k Auto
adf.fde.pw91kscaled Auto
adf.fde.relaxcycles 5
adf.fde.relaxdenstype { }
adf.fde.relaxpostscf 0
adf.fde.rho1fitted 0
adf.fde.scfconvthresh 0.001
adf.fde.sdftenergy 0
adf.fde.shortprintenergy 0
adf.fde.smalleigthresh 0.0001
adf.fde.tf9w Auto
adf.fde.thakkar92 Auto
adf.fde.thomasfermi Auto
adf.fde.tw02 Auto
adf.fde.weiz Auto
adf.fde.xcfun 0
adf.fde.xcnadd {}
adf.fitexcit 0
adf.forcealda 0
adf.fqpar {}
adf.fqqm.debug 0
adf.fqqm.qmscreen GAUS
adf.fqqm.qmscreenfactor 0.2
adf.fqqm.screen OHNO
adf.fqqm.totalcharge 0.0
adf.fragments.frame {}
adf.fragmetaggatoten 0
adf.fragoccupations {}
adf.frame.modstartpot {}
adf.frame.spinocc {}
adf.fullfock 0
adf.fulltoten 0
adf.fuzzy_bo 0
adf.gpu.enabled 0
adf.gpu.usedevices {}
adf.gui.integration Auto
adf.guibonds {}
adf.gw.converge.homo 0.001
adf.gw.diis 10
adf.gw.enabled 0
adf.gw.linearmixing {{}}
adf.gw.linearmixing-0 {}
adf.gw.niterations 50
adf.gw.niterations-0 50
adf.gw.nstates 5
adf.gw.printallsolutions 0
adf.gw.selfconsistency G0W0
adf.gzip {}
adf.hartreefock 0
adf.hfatomsperpass {}
adf.hfmaxmemory {}
adf.hydrogenbonds 0
adf.hyperpol None
adf.hyperpol.2np1 Yes
adf.hyperpol.freq1 0.0
adf.hyperpol.freq2 0.0
adf.hyperpol.freq3 0.0
adf.hyperpol.freqev1 {}
adf.hyperpol.freqev2 {}
adf.hyperpol.freqev3 {}
adf.hyperpol.lifetime {}
adf.ignoreoverlap 0
adf.importembpot {}
adf.importgrid {}
adf.iqa.atomstodo {}
adf.iqa.enabled 0
adf.iqa.print Normal
adf.irrepoccupations {}
adf.isotopicshift {}
adf.linearscaling.cutoff_coulomb {}
adf.linearscaling.cutoff_fit {}
adf.linearscaling.cutoff_multipoles {}
adf.linearscaling.hf_fit {}
adf.linearscaling.overlap_int {}
adf.linearscaling.progconv {}
adf.locorb {}
adf.mbpt.fitsetquality Auto
adf.mbpt.formalism Auto
adf.mbpt.integrationquality {Not Set}
adf.mbpt.nfrequency 12
adf.mbpt.ntime {}
adf.mbpt.thresholdquality {Not Set}
adf.metagga 0
adf.modifyexcitation.dipstrength {}
adf.modifyexcitation.grimmeaex {}
adf.modifyexcitation.grimmealpha {}
adf.modifyexcitation.grimmebeta {}
adf.modifyexcitation.grimmedemax {}
adf.modifyexcitation.grimmepertc Auto
adf.modifyexcitation.grimmetpmin {}
adf.modifyexcitation.highexcit {}
adf.modifyexcitation.nogrimmepertc Auto
adf.modifyexcitation.noverlap 0
adf.modifyexcitation.oscstrength {}
adf.modifyexcitation.setlargeenergy 1000000.0
adf.modifyexcitation.setoccenergy {}
adf.modifyexcitation.useoccrange {}
adf.modifyexcitation.useoccupied {}
adf.modifyexcitation.useoccvirtnumbers {}
adf.modifyexcitation.useoccvirtrange {}
adf.modifyexcitation.usescaledzora 0
adf.modifyexcitation.usevirtrange {}
adf.modifyexcitation.usevirtual {}
adf.modifystartpotential.ids {}
adf.nobeckegrid 0
adf.nofdepot 0
adf.nosharedarrays 0
adf.nosymfit 0
adf.nototen 0
adf.nuclearmodel {Point Charge}
adf.occinfofile {}
adf.occupations {}
adf.occupations.optimizespin {}
adf.occupations.optimizespinrounded 1
adf.opop_analysis {}
adf.orbitalscoulombinteraction {}
adf.orthfragprep 0
adf.pertloc.alfa 0
adf.pertloc.beta 0
adf.pertloc.bfield 0
adf.pertloc.diag 1
adf.pertloc.dynamic 0
adf.pertloc.efield 1
adf.pertloc.fulltens 0
adf.pertloc.gprime 0
adf.pertloc.static 1
adf.poltddft.cutoff 4.0
adf.poltddft.enabled 0
adf.poltddft.frqbeg {}
adf.poltddft.frqend {}
adf.poltddft.irrep {}
adf.poltddft.kgrid 9.0
adf.poltddft.lambda 1.0
adf.poltddft.lifetime 0.1
adf.poltddft.nfreq 100
adf.poltddft.ngrid 180
adf.poltddft.velocity 0
adf.print.etslowdin 0
adf.print.etsnocv 0
adf.print.nocvhirshfeld 0
adf.print.somatrix 0
adf.propertiesonlyjob {}
adf.qtaim.analysislevel Normal
adf.qtaim.atomstodo {}
adf.qtaim.enabled 0
adf.qtaim.energy 0
adf.qtaim.spacing 0.5
adf.qtens 0
adf.quality Normal
adf.radialcoregrid.nrad 5000
adf.radialcoregrid.rmax 100.0
adf.radialcoregrid.rmin 1e-06
adf.relativity.formalism ZORA
adf.relativity.level Spin-Orbit
adf.relativity.potential MAPA
adf.relativity.spinorbitmagnetization {Collinear Z}
adf.removeallfragvirtuals 0
adf.removefragorbitals {}
adf.response.frequencies.max 0.0
adf.response.frequencies.min 0.0
adf.response.frequencies.nvals 1
adf.responseformalism Auto
adf.restart.noorb 0
adf.restart.noscf 0
adf.restart.nosmear 0
adf.restart.spinflip {}
adf.restocc 0
adf.rihartreefock.dependencythreshold 0.001
adf.rihartreefock.fitsetquality Auto
adf.rihartreefock.integrationquality {Not Set}
adf.rihartreefock.quality Auto
adf.rihartreefock.responsequality {Not Set}
adf.rihartreefock.thresholdquality {Not Set}
adf.rihartreefock.useme 1
adf.rism.3dclosure KH
adf.rism.outlistf 0
adf.rism.solute.boxgridx {}
adf.rism.solute.boxgridy {}
adf.rism.solute.boxgridz {}
adf.rism.solute.boxsizex {}
adf.rism.solute.boxsizey {}
adf.rism.solute.boxsizez {}
adf.rism.solvent None
adf.scaledkinfunctionals 0
adf.scf.accelerationmethod ADIIS
adf.scf.converge.scfcnv {}
adf.scf.converge.sconv2 {}
adf.scf.diis.bfac 0.0
adf.scf.diis.cx 5.0
adf.scf.diis.cxx 25.0
adf.scf.diis.cyc 5
adf.scf.diis.n 10
adf.scf.diis.ok 0.5
adf.scf.iterations 300
adf.scf.lshift 0.0
adf.scf.lshift_cyc 1
adf.scf.lshift_err 0.0
adf.scf.mesa {}
adf.scf.mixing 0.2
adf.scf.mixing1 0.2
adf.scf.oldscf 0
adf.scrf {}
adf.selectexcitation.dipstrength {}
adf.selectexcitation.grimmeaex {}
adf.selectexcitation.grimmealpha {}
adf.selectexcitation.grimmebeta {}
adf.selectexcitation.grimmedemax {}
adf.selectexcitation.grimmepertc Auto
adf.selectexcitation.grimmetpmin {}
adf.selectexcitation.highexcit {}
adf.selectexcitation.nogrimmepertc Auto
adf.selectexcitation.noverlap 0
adf.selectexcitation.oscstrength {}
adf.selectexcitation.setlargeenergy 1000000.0
adf.selectexcitation.setoccenergy {}
adf.selectexcitation.useoccrange {}
adf.selectexcitation.useoccupied {}
adf.selectexcitation.useoccvirtnumbers {}
adf.selectexcitation.useoccvirtrange {}
adf.selectexcitation.usescaledzora 0
adf.selectexcitation.usevirtrange {}
adf.selectexcitation.usevirtual {}
adf.sftddft 0
adf.sharcoverlap 0
adf.skip {}
adf.slaterdeterminants {}
adf.solvation.acid {}
adf.solvation.aro {}
adf.solvation.ass Auto
adf.solvation.base {}
adf.solvation.bornc {}
adf.solvation.c-mat {}
adf.solvation.charged {}
adf.solvation.chgal {}
adf.solvation.coskfatoms {}
adf.solvation.csmrsp Auto
adf.solvation.cust {}
adf.solvation.debug {}
adf.solvation.disc {}
adf.solvation.div {}
adf.solvation.eps {}
adf.solvation.forcecosmo {}
adf.solvation.halo {}
adf.solvation.lpr Auto
adf.solvation.noass Auto
adf.solvation.nocsmrsp Auto
adf.solvation.nolpr Auto
adf.solvation.nopvec Auto
adf.solvation.printsm12 Auto
adf.solvation.pvec Auto
adf.solvation.radii {}
adf.solvation.radsolv {}
adf.solvation.ref {}
adf.solvation.scf {}
adf.solvation.solv {}
adf.solvation.surf delley
adf.solvation.tens {}
adf.somcd 0
adf.sopert.gscorr 1
adf.sozero 0
adf.spinpolarization 0.0
adf.stcontrib 0
adf.stopafter {}
adf.subexci.cicoupl 0
adf.subexci.coulkernel 1
adf.subexci.couplblock 0
adf.subexci.couplsys {}
adf.subexci.cpltape {}
adf.subexci.cthres 30.0
adf.subexci.diagtype EXACT
adf.subexci.dipvel 0
adf.subexci.eigprint 100
adf.subexci.ethres 0.0
adf.subexci.fullgrid 0
adf.subexci.invguess {Eig Val-Orb Diff}
adf.subexci.localfxck 0
adf.subexci.lowest 10
adf.subexci.niter 1
adf.subexci.nointersolv 0
adf.subexci.nosolvccheck 0
adf.subexci.onegrid 0
adf.subexci.optstates {}
adf.subexci.pfragout 0
adf.subexci.pthres 1.0
adf.subexci.setdiag {}
adf.subexci.sfthres 1e-05
adf.subexci.smartgrid 0
adf.subexci.stat2cpl {Only Known}
adf.subexci.tcomega 0
adf.subexci.tda 0
adf.subexci.tkinkernel 1
adf.subexci.xckernel 1
adf.symmetry AUTO
adf.symmetrytolerance 1e-07
adf.tails.bas {}
adf.tails.fit {}
adf.tda 0
adf.tddftso 0
adf.tidegeneracythreshold 0.1
adf.title {*** (NO TITLE) ***}
adf.totalenergy 0
adf.transferintegrals 0
adf.unrestricted 0
adf.unrestrictedfragments 0
adf.usespcode 0
adf.vectorlength {}
adf.vscrf {}
adf.xc.rpa 0
adf.xes.allxesmoments 0
adf.xes.allxesquadrupole 0
adf.xes.corehole {}
adf.xes.enabled 0
adf.zexact 0
adf.zfs {}
adf.zlmfit.allowboost 1
adf.zlmfit.densitythreshold 1e-07
adf.zlmfit.gridangorder 21
adf.zlmfit.gridradialfactor 1.0
adf.zlmfit.lexpansion 4
adf.zlmfit.lmargin 4
adf.zlmfit.partitionfunthreshold 0.0
adf.zlmfit.potentialthreshold 1e-07
adf.zlmfit.pruning 1
adf.zlmfit.quality Auto
allow.0_badscf 0
allow.1_closeatoms 0
allow.2_relgeo 0
allow.3_smallblocks 0
allow.4_xc 0
allow.fractional 0
ams.elastictensor.maxgradientforgeoopt 0.0001
ams.elastictensor.parallel.ncorespergroup {}
ams.elastictensor.parallel.ngroups {}
ams.elastictensor.parallel.nnodespergroup {}
ams.elastictensor.strainstepsize 0.001
ams.engineaddons.atomenergies {}
ams.engineaddons.d3dispersion.a1 {}
ams.engineaddons.d3dispersion.a2 {}
ams.engineaddons.d3dispersion.damping BJ
ams.engineaddons.d3dispersion.enabled 0
ams.engineaddons.d3dispersion.functional PBE
ams.engineaddons.d3dispersion.s6 {}
ams.engineaddons.d3dispersion.s8 {}
ams.engineaddons.d3dispersion.sr6 {}
ams.engineaddons.d4dispersion.a1 {}
ams.engineaddons.d4dispersion.a2 {}
ams.engineaddons.d4dispersion.enabled 0
ams.engineaddons.d4dispersion.functional PBE
ams.engineaddons.d4dispersion.s6 {}
ams.engineaddons.d4dispersion.s8 {}
ams.engineaddons.d4dispersion.s9 {}
ams.engineaddons.d4dispersion.verbosity Silent
ams.engineaddons.externalengine.execute {}
ams.engineaddons.externalstress.stresstensorvoigt {}
ams.engineaddons.externalstress.updatereferencecell 0
ams.engineaddons.pipeengine.workercommand {}
ams.engineaddons.pressure 0.0
ams.engineaddons.wallpotential.enabled 0
ams.engineaddons.wallpotential.gradient 10.0
ams.engineaddons.wallpotential.prefactor 0.01
ams.engineaddons.wallpotential.radius 30.0
ams.enginedebugging.checkinandoutput 0
ams.enginedebugging.forcecontinouspes 0
ams.enginedebugging.ignoregradientsrequest 0
ams.enginedebugging.ignorepreviousresults 0
ams.enginedebugging.ignorestresstensorrequest 0
ams.enginedebugging.neverquiet 0
ams.enginedebugging.randomfailurechance 0.0
ams.enginedebugging.randomnoiseinenergy 0.0
ams.enginedebugging.randomnoiseingradients 0.0
ams.enginedebugging.randomstopchance 0.0
ams.enginerestart {}
ams.gcmc.accessiblevolume 0.0
ams.gcmc.box.amax {}
ams.gcmc.box.amin {}
ams.gcmc.box.bmax {}
ams.gcmc.box.bmin {}
ams.gcmc.box.cmax {}
ams.gcmc.box.cmin {}
ams.gcmc.ensemble Mu-VT
ams.gcmc.iterations {}
ams.gcmc.mapatomstooriginalcell 1
ams.gcmc.maxdistance 3.0
ams.gcmc.mindistance 0.3
ams.gcmc.nonaccessiblevolume 0.0
ams.gcmc.numattempts 1000
ams.gcmc.pressure 0.0
ams.gcmc.removables {}
ams.gcmc.restart {}
ams.gcmc.temperature 300.0
ams.gcmc.usegcprefactor 1
ams.gcmc.volumechangemax 0.05
ams.gcmc.volumeoption Free
ams.geometryoptimization.calcpropertiesonlyifconverged 1
ams.geometryoptimization.convergence.energy 1e-05
ams.geometryoptimization.convergence.gradients 0.001
ams.geometryoptimization.convergence.step 0.01
ams.geometryoptimization.convergence.stressenergyperatom 0.0005
ams.geometryoptimization.coordinatetype Auto
ams.geometryoptimization.engineautomations.enabled 1
ams.geometryoptimization.fire.allowoverallrotation 1
ams.geometryoptimization.fire.allowoveralltranslation 0
ams.geometryoptimization.fire.alphastart 0.1
ams.geometryoptimization.fire.dtmax 1.0
ams.geometryoptimization.fire.dtstart 0.25
ams.geometryoptimization.fire.falpha 0.99
ams.geometryoptimization.fire.fdec 0.5
ams.geometryoptimization.fire.finc 1.1
ams.geometryoptimization.fire.mapatomstounitcell 0
ams.geometryoptimization.fire.nmin 5
ams.geometryoptimization.fire.strainmass 0.5
ams.geometryoptimization.hessianfree.step.maxcartesianstep 0.1
ams.geometryoptimization.hessianfree.step.minradius 0.0
ams.geometryoptimization.hessianfree.step.trialstep 0.0005
ams.geometryoptimization.hessianfree.step.trustradius 0.2
ams.geometryoptimization.initialhessian.file {}
ams.geometryoptimization.initialhessian.type Auto
ams.geometryoptimization.keepintermediateresults 0
ams.geometryoptimization.maxiterations {}
ams.geometryoptimization.method Auto
ams.geometryoptimization.optimizelattice 0
ams.geometryoptimization.pretendconverged 0
ams.geometryoptimization.quasi-newton.maxgdiisvectors 0
ams.geometryoptimization.quasi-newton.step.trustradius {}
ams.geometryoptimization.quasi-newton.step.varytrustradius Auto
ams.geometryoptimization.quasi-newton.updatetsvectoreverystep 1
ams.geometryoptimization.scmgo.contractprimitives 1
ams.geometryoptimization.scmgo.logscmgo 0
ams.geometryoptimization.scmgo.numericalbmatrix 0
ams.geometryoptimization.scmgo.step.trustradius 0.2
ams.geometryoptimization.scmgo.step.variabletrustradius 1
ams.geometryoptimization.scmgo.testscmgo 0
ams.irc.convergence.gradients 0.001
ams.irc.convergence.step 0.001
ams.irc.coordinatetype Cartesian
ams.irc.direction Both
ams.irc.initialhessian.file {}
ams.irc.initialhessian.type Calculate
ams.irc.keepconvergedresults 1
ams.irc.maxircsteps {}
ams.irc.maxiterations 300
ams.irc.maxpoints 100
ams.irc.minenergyprofile 0
ams.irc.minpathlength 0.1
ams.irc.restart.file {}
ams.irc.restart.redobackward 0
ams.irc.restart.redoforward 0
ams.irc.step 0.2
ams.loadengine {}
ams.log {}
ams.moleculardynamics.barostat.bulkmodulus 2200000000.0
ams.moleculardynamics.barostat.constantvolume 0
ams.moleculardynamics.barostat.duration {}
ams.moleculardynamics.barostat.equal None
ams.moleculardynamics.barostat.pressure {}
ams.moleculardynamics.barostat.scale XYZ
ams.moleculardynamics.barostat.tau {}
ams.moleculardynamics.barostat.type None
ams.moleculardynamics.calcpressure 0
ams.moleculardynamics.checkpoint.frequency 1000
ams.moleculardynamics.checkpoint.writeproperties 0
ams.moleculardynamics.crestmtd.addenergy 0
ams.moleculardynamics.crestmtd.gaussianscaling.scalegaussians 1
ams.moleculardynamics.crestmtd.gaussianscaling.scalingslope 0.03
ams.moleculardynamics.crestmtd.height {}
ams.moleculardynamics.crestmtd.ngaussiansmax {}
ams.moleculardynamics.crestmtd.nsteps {}
ams.moleculardynamics.crestmtd.restartfile {}
ams.moleculardynamics.crestmtd.width {}
ams.moleculardynamics.gravity.acceleration 0.0
ams.moleculardynamics.initialvelocities.file {}
ams.moleculardynamics.initialvelocities.temperature {}
ams.moleculardynamics.initialvelocities.type Random
ams.moleculardynamics.initialvelocities.values {}
ams.moleculardynamics.nsteps 1000
ams.moleculardynamics.plumed.input {}
ams.moleculardynamics.plumed.parallel.ncorespergroup {}
ams.moleculardynamics.plumed.parallel.ngroups {}
ams.moleculardynamics.plumed.parallel.nnodespergroup {}
ams.moleculardynamics.preserve.angularmomentum 1
ams.moleculardynamics.preserve.centerofmass 0
ams.moleculardynamics.preserve.momentum 1
ams.moleculardynamics.print.system 0
ams.moleculardynamics.print.velocities 0
ams.moleculardynamics.remap.type Atoms
ams.moleculardynamics.replicaexchange.allowwrongresults 0
ams.moleculardynamics.replicaexchange.ewmalength 10
ams.moleculardynamics.replicaexchange.nreplicas 1
ams.moleculardynamics.replicaexchange.swapfrequency 100
ams.moleculardynamics.replicaexchange.temperaturefactors {}
ams.moleculardynamics.replicaexchange.temperatures {}
ams.moleculardynamics.restart {}
ams.moleculardynamics.timestep 0.25
ams.moleculardynamics.trajectory.printfreq {}
ams.moleculardynamics.trajectory.samplingfreq 100
ams.moleculardynamics.trajectory.tprofilegridpoints 0
ams.moleculardynamics.trajectory.writebonds 1
ams.moleculardynamics.trajectory.writecharges 1
ams.moleculardynamics.trajectory.writegradients 0
ams.moleculardynamics.trajectory.writemolecules 1
ams.moleculardynamics.trajectory.writevelocities 1
ams.molecules.adsorptionsupportregion {}
ams.molecules.bondordercutoff 0.5
ams.neb.climbing 1
ams.neb.climbingthreshold 0.0
ams.neb.images 8
ams.neb.interpolateinternal 1
ams.neb.interpolateshortest 1
ams.neb.iterations {}
ams.neb.jacobian {}
ams.neb.mapatomstocell 1
ams.neb.mol.final -1
ams.neb.mol.initial -1
ams.neb.mol.intermediate -1
ams.neb.oldtangent 0
ams.neb.optimizeends 1
ams.neb.optimizelattice 0
ams.neb.parallel.ncorespergroup {}
ams.neb.parallel.ngroups {}
ams.neb.parallel.nnodespergroup {}
ams.neb.reoptimizeends 0
ams.neb.restart {}
ams.neb.skewness 1.0
ams.neb.spring 1.0
ams.normalmodes.blockdisplacements.angulardisplacement 0.5
ams.normalmodes.blockdisplacements.blockatoms {}
ams.normalmodes.blockdisplacements.blockregion {}
ams.normalmodes.blockdisplacements.parallel.ncorespergroup {}
ams.normalmodes.blockdisplacements.parallel.ngroups {}
ams.normalmodes.blockdisplacements.parallel.nnodespergroup {}
ams.normalmodes.blockdisplacements.radialdisplacement 0.005
ams.normalmodes.displacements Cartesian
ams.normalmodes.hessian Auto
ams.normalmodes.rescanfreqrange {-10000000.0 10.0}
ams.normalmodes.rescanfreqrange-0 -10000000.0
ams.normalmodes.rescanfreqrange-1 10.0
ams.normalmodes.rescanmodes 1
ams.normalmodes.symmetricdisplacements.type All
ams.numericaldifferentiation.nuclearstepsize 0.005
ams.numericaldifferentiation.parallel.ncorespergroup {}
ams.numericaldifferentiation.parallel.ngroups {}
ams.numericaldifferentiation.parallel.nnodespergroup {}
ams.numericaldifferentiation.strainstepsize 0.001
ams.numericalphonons.automaticbzpath 1
ams.numericalphonons.borneffcharge 0.0
ams.numericalphonons.bzpath.path {}
ams.numericalphonons.dielectricconst 1.0
ams.numericalphonons.doublesided 1
ams.numericalphonons.interpolation 100
ams.numericalphonons.ndosenergies 1000
ams.numericalphonons.parallel.ncorespergroup {}
ams.numericalphonons.parallel.ngroups {}
ams.numericalphonons.parallel.nnodespergroup {}
ams.numericalphonons.stepsize 0.04
ams.pesexploration.basinhopping.displaceatomsinregion {}
ams.pesexploration.basinhopping.displacement 0.5
ams.pesexploration.basinhopping.pushapartdistance 0.4
ams.pesexploration.basinhopping.steps 20
ams.pesexploration.bindingsites.allowdisconnected 0
ams.pesexploration.bindingsites.calculate 0
ams.pesexploration.bindingsites.distancedifference -1.0
ams.pesexploration.dynamics.andersen.alpha 1.0
ams.pesexploration.dynamics.andersen.collisionperiod 100.0
ams.pesexploration.dynamics.langevin.friction 0.01
ams.pesexploration.dynamics.nose.mass 1.0
ams.pesexploration.dynamics.thermostat none
ams.pesexploration.dynamics.time 1000.0
ams.pesexploration.dynamics.timestep 1.0
ams.pesexploration.dynamicseedstates 1
ams.pesexploration.finitedifference 0.01
ams.pesexploration.hessian.atomlist all
ams.pesexploration.hessian.zerofreqvalue 1e-06
ams.pesexploration.job {Not Set}
ams.pesexploration.loadenergylandscape.path {}
ams.pesexploration.nudgedelasticband.climbingimagemethod 1
ams.pesexploration.nudgedelasticband.convergedforce -1.0
ams.pesexploration.nudgedelasticband.images 5
ams.pesexploration.nudgedelasticband.maxiterations 500
ams.pesexploration.nudgedelasticband.oldtangent 0
ams.pesexploration.nudgedelasticband.spring 5.0
ams.pesexploration.numexpeditions 1
ams.pesexploration.numexplorers 1
ams.pesexploration.optimizer.convergedforce 0.005
ams.pesexploration.optimizer.maxiterations 400
ams.pesexploration.optimizer.method CG
ams.pesexploration.opttsmethod {Saddle Search}
ams.pesexploration.parallel.ncorespergroup {}
ams.pesexploration.parallel.ngroups {}
ams.pesexploration.parallel.nnodespergroup {}
ams.pesexploration.parallelreplica.dephaseloopmax 5
ams.pesexploration.parallelreplica.dephaseloopstop 0
ams.pesexploration.parallelreplica.dephasetime 1000.0
ams.pesexploration.parallelreplica.posttransitiontime 1000.0
ams.pesexploration.parallelreplica.refinetransition 1
ams.pesexploration.parallelreplica.statecheckinterval 1000.0
ams.pesexploration.parallelreplica.statesaveinterval -1.0
ams.pesexploration.parallelreplica.stopaftertransition 0
ams.pesexploration.prefactor.defaultvalue 1000000000000.0
ams.pesexploration.processsearch.minimizationoffset 0.2
ams.pesexploration.saddlesearch.displaceatomsinregion {}
ams.pesexploration.saddlesearch.displacemagnitude 0.1
ams.pesexploration.saddlesearch.maxenergy 20.0
ams.pesexploration.saddlesearch.maxiterations 400
ams.pesexploration.saddlesearch.minmodemethod dimer
ams.pesexploration.statesalignment.distancedifference -1.0
ams.pesexploration.statesalignment.referenceregion {}
ams.pesexploration.structurecomparison.checkrotation Auto
ams.pesexploration.structurecomparison.distancedifference 0.1
ams.pesexploration.structurecomparison.energydifference 0.01
ams.pesexploration.structurecomparison.indistinguishableatoms 1
ams.pesexploration.structurecomparison.neighborcutoff 3.3
ams.pesexploration.structurecomparison.removetranslation Auto
ams.pesexploration.temperature 300.0
ams.pesexploration.writehistory Converged
ams.pespointcharacter.displacement 0.04
ams.pespointcharacter.negativefrequenciestolerance -10.0
ams.pespointcharacter.numberofmodes 2
ams.pespointcharacter.tolerance 0.016
ams.pregime {}
ams.print.timers None
ams.properties.bondorders 0
ams.properties.charges 0
ams.properties.dipolegradients 0
ams.properties.dipolemoment 0
ams.properties.elastictensor 0
ams.properties.gradients 0
ams.properties.hessian 0
ams.properties.molecules 0
ams.properties.normalmodes 0
ams.properties.other 1
ams.properties.pespointcharacter 0
ams.properties.phonons 0
ams.properties.polarizability 0
ams.properties.raman 0
ams.properties.selectedregionforhessian {}
ams.properties.stresstensor 0
ams.properties.vcd 0
ams.properties.vroa 0
ams.raman.freqrange {{} {}}
ams.raman.freqrange-0 {}
ams.raman.freqrange-1 {}
ams.raman.incidentfrequency 0.0
ams.raman.lifetime 0.0
ams.restraints.finfinity 1.0
ams.restraints.profile Harmonic
ams.rigidmotions.allowrotations Auto
ams.rigidmotions.allowtranslations Auto
ams.rigidmotions.tolerance 1e-06
ams.rngseed {}
ams.scmmatrix.distributedmatrix.colblocksize 64
ams.scmmatrix.distributedmatrix.rowblocksize 64
ams.scmmatrix.type Elpa
ams.symmetry.symmetrizetolerance 0.05
ams.symmetry.tolerance 1e-07
ams.system.bondorders 1
ams.system.charge 0.0
ams.system.electrostaticembedding.efield1 0.0
ams.system.electrostaticembedding.efield2 0.0
ams.system.electrostaticembedding.efield3 0.0
ams.system.electrostaticembedding.multipolepotential.chargemodel Point
ams.system.electrostaticembedding.multipolepotential.chargewidth -1.0
ams.system.electrostaticembedding.multipolepotential.coordinates {}
ams.task {Single Point}
ams.thermo.lowfrequencycorrector.alpha 4.0
ams.thermo.lowfrequencycorrector.frequency 100.0
ams.thermo.lowfrequencycorrector.momentofinertia 1e-44
ams.thermo.pressure 1.0
ams.thermo.temperatures 298.15
ams.transitionstatesearch.modetofollow 1
ams.tregime {}
ams.tsrc {}
ams.tsrc.n 0
ams.usesymmetry 1
ams.vibrationalanalysis.absorptionspectrum.absorptionrange.max 4000.0
ams.vibrationalanalysis.absorptionspectrum.absorptionrange.min -200.0
ams.vibrationalanalysis.absorptionspectrum.frequencygridpoints 400
ams.vibrationalanalysis.absorptionspectrum.linewidth 200.0
ams.vibrationalanalysis.absorptionspectrum.spectrumoffset relative
ams.vibrationalanalysis.displacement {}
ams.vibrationalanalysis.excitationsettings.energyinline {}
ams.vibrationalanalysis.excitationsettings.excitationfile {}
ams.vibrationalanalysis.excitationsettings.excitationinputformat File
ams.vibrationalanalysis.excitationsettings.gradientinline {}
ams.vibrationalanalysis.excitationsettings.singlet {}
ams.vibrationalanalysis.excitationsettings.triplet {}
ams.vibrationalanalysis.modetracking.hessianguess {Calculate With Fast Engine}
ams.vibrationalanalysis.modetracking.hessianinline {}
ams.vibrationalanalysis.modetracking.hessianpath {}
ams.vibrationalanalysis.modetracking.toleranceforbasis 0.0001
ams.vibrationalanalysis.modetracking.tolerancefornorm 0.0005
ams.vibrationalanalysis.modetracking.toleranceforresidual 0.0005
ams.vibrationalanalysis.modetracking.toleranceforspectrum 0.01
ams.vibrationalanalysis.modetracking.trackingmethod {Overlap Initial}
ams.vibrationalanalysis.modetracking.updatemethod {Not Set}
ams.vibrationalanalysis.normalmodes.massweightinlinemode 1
ams.vibrationalanalysis.normalmodes.modefile {}
ams.vibrationalanalysis.normalmodes.modeinline {}
ams.vibrationalanalysis.normalmodes.modeinputformat File
ams.vibrationalanalysis.normalmodes.modeselect.andor {Freq OR IR range}
ams.vibrationalanalysis.normalmodes.modeselect.displacementbound {}
ams.vibrationalanalysis.normalmodes.modeselect.freqrange.max {}
ams.vibrationalanalysis.normalmodes.modeselect.freqrange.min {}
ams.vibrationalanalysis.normalmodes.modeselect.full 0
ams.vibrationalanalysis.normalmodes.modeselect.highfreq {}
ams.vibrationalanalysis.normalmodes.modeselect.highir {}
ams.vibrationalanalysis.normalmodes.modeselect.imfreq 0
ams.vibrationalanalysis.normalmodes.modeselect.irrange.max {}
ams.vibrationalanalysis.normalmodes.modeselect.irrange.min {}
ams.vibrationalanalysis.normalmodes.modeselect.largestdisplacement {}
ams.vibrationalanalysis.normalmodes.modeselect.lowfreq {}
ams.vibrationalanalysis.normalmodes.modeselect.lowfreqnoim {}
ams.vibrationalanalysis.normalmodes.modeselect.lowir {}
ams.vibrationalanalysis.normalmodes.modeselect.modenumber {}
ams.vibrationalanalysis.normalmodes.scanmodes 0
ams.vibrationalanalysis.resonanceraman.incidentfrequency {}
ams.vibrationalanalysis.resonanceraman.lifetime 0.00045
ams.vibrationalanalysis.resonanceraman.ramanorder 2
ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0
ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0
ams.vibrationalanalysis.type {Not Set}
ams.vibrationalanalysis.vstrestartfile {}
aoresponse.vroa 0
band.aimcriticalpoints.enabled 0
band.atensor.enabled 0
band.bader.savebasins 0
band.bandstructure.automatic 1
band.bandstructure.deltak 0.1
band.bandstructure.enabled 0
band.bandstructure.energyabovefermi 0.75
band.bandstructure.energybelowfermi 10.0
band.bandstructure.fatbands 1
band.bandstructure.usesymmetry 1
band.basis.core Large
band.basis.type DZ
band.bfield.bx 0.0
band.bfield.by 0.0
band.bfield.bz 0.0
band.bfield.dipole 0
band.bfield.dipoleatom 1
band.bfield.method NR_SDOTB
band.bzpath.path {}
band.convergence.criterion {}
band.convergence.electronictemperature 0.0
band.convergence.spinflipregion {}
band.cpvector 128
band.dependency.basis 1e-08
band.dfthalf.atoms {}
band.diis.chuge 20.0
band.diis.clarge 20.0
band.diis.dimix 0.2
band.diis.ncycledamp 1
band.diis.nvctrx 20
band.dos.calcdos 1
band.dos.calcpdos 0
band.dos.energies {}
band.dos.file {}
band.dos.max {}
band.dos.min {}
band.dos.storecoopperbaspair 0
band.effectivemass.enabled 0
band.effectivemass.kpointcoord {}
band.effectivemass.numabove 1
band.effectivemass.numbelow 1
band.effectivemass.stepsize 0.001
band.efg.enabled 0
band.electronhole.bandindex {}
band.electronhole.spinindex {}
band.enforcedspinpolarization {}
band.esr.enabled 0
band.fragments.frame {}
band.fuzzypotential {}
band.gridbasedaim.enabled 0
band.gui.integration Auto
band.kgrpx 5
band.kspace.quality Auto
band.kspace.regular.numberofpoints {}
band.kspace.symmetric.kinteg {}
band.kspace.type Regular
band.multisecantconfig.cmax 20.0
band.multisecantconfig.initialsigman 0.1
band.multisecantconfig.maxsigman 0.3
band.multisecantconfig.maxvectors 20
band.multisecantconfig.minsigman 0.01
band.negf.alpha 1e-05
band.negf.sc {Not self consistent}
band.newresponse.activeespace 5.0
band.newresponse.components.x 1
band.newresponse.components.y 1
band.newresponse.components.z 1
band.newresponse.densitycutoff 0.001
band.newresponse.eshift 0.0
band.newresponse.freqhigh 24196.6227912
band.newresponse.freqhigh,inputunits ev
band.newresponse.freqhigh,units cm-1
band.newresponse.freqlow 8065.5409304
band.newresponse.freqlow,inputunits ev
band.newresponse.freqlow,units cm-1
band.newresponse.nfreq 40327.704652
band.newresponse.nfreq,inputunits ev
band.newresponse.nfreq,units cm-1
band.newresponsekspace.eta 1e-05
band.newresponsescf.coapproachboost 0
band.newresponsescf.criterion 0.001
band.newresponsescf.diis.mixingfactor 0.2
band.newresponsescf.lowfreqalgo 1
band.newresponsescf.ncycle 20
band.nmr.enabled 0
band.nuclearmodel {Point Charge}
band.oldresponse.berger2015 0
band.oldresponse.enabled 1
band.oldresponse.isz 0
band.pedanocv.eigvalthresh 0.001
band.pedanocv.enabled 0
band.periodicsolvation.nstar 4
band.periodicsolvation.removepointswithnegativez 0
band.programmer.usesharedmemory 1
band.propertiesatnuclei.rhodeffit 0
band.propertiesatnuclei.rhodefscf 0
band.propertiesatnuclei.rhofit 0
band.propertiesatnuclei.rhoscf 0
band.propertiesatnuclei.v 0
band.propertiesatnuclei.vxc 0
band.quality Normal
band.relativity.level Scalar
band.response.kernel ALDA
band.response.method None
band.restart.file {}
band.restart.scf 0
band.rihartreefock.quality Normal
band.scf.iterations 300
band.scf.method DIIS
band.scf.mixing 0.075
band.selectedatoms {}
band.softconfinement.delta {}
band.softconfinement.quality Auto
band.softconfinement.radius {}
band.solvation.charge.corr 1
band.solvation.charge.method CONJ
band.solvation.cvec EXACT
band.solvation.enabled 0
band.solvation.scf VAR
band.solvation.solvent.name Water
band.solvation.surf Delley
band.solvationsm12.enabled 0
band.solvationsm12.solv WATER
band.tails.bas 1e-06
band.unrestricted 0
band.usesymmetry 1
band.xc.dfthalf.enabled 0
band.xc.dfthalf.prepare 0
band.xc.dfthalf.selfconsistent 1
band.zlmfit.quality Auto
basis,C {}
basis,H {}
basis,I {}
basis,O {}
basis,Pb ZORA/TZP/Pb.4f
basis,S {}
basisdoc {}
bzpath.band {}
bzpath.dftb {}
chain.file {}
chain.sdf.align 0
chain.sdf.emax {}
chain.sdf.n {}
chain.sdf.noresultfiles 0
chain.sdf.postjobrms {}
chain.sdf.sort 0
chain.type {Current Molecule}
conformers.fixchiral 1
conformers.n 600
conformers.rms 0.2
conformers.rmsopt 0.1
conformers.uff 1
constraints,angle,n 0
constraints,atoms {}
constraints,atomsx {}
constraints,atomsy {}
constraints,atomsz {}
constraints,blocks {}
constraints,bytask,init {constraints,freezestrain {} constraints,blocks {} constraints,atoms {} constraints,distance,n 0 constraints,angle,n 0 constraints,atomsx {} constraints,atomsy {} constraints,atomsz {} constraints,regions {} constraints,equalstrain {} constraints,sumdifdist,+,n 0 constraints,dihedral,n 0 constraints,sumdifdist,-,n 0}
constraints,dihedral,n 0
constraints,distance,n 0
constraints,equalstrain {}
constraints,freezestrain {}
constraints,regions {}
constraints,sumdifdist,+,n 0
constraints,sumdifdist,-,n 0
coords.natural 0
coords.periodicity None
cosmors.boilingpoint 0
cosmors.logp.benzene.water 0
cosmors.logp.dichloromethane.water 0
cosmors.logp.ethoxyethane.water 0
cosmors.logp.hexane.water 0
cosmors.logp.octanol.water 0
cosmors.logp.t 298.15
cosmors.np 10
cosmors.nt 10
cosmors.p1 1.0
cosmors.p2 1.0
cosmors.solubility.benzene 0
cosmors.solubility.cpfusion {}
cosmors.solubility.ethoxyethane 0
cosmors.solubility.file {}
cosmors.solubility.file.nring {}
cosmors.solubility.hexane 0
cosmors.solubility.hfusion {}
cosmors.solubility.meltingpoint {}
cosmors.solubility.nt 10
cosmors.solubility.octanol 0
cosmors.solubility.pressure 1.0
cosmors.solubility.t1 298.15
cosmors.solubility.t2 298.15
cosmors.solubility.type Solid
cosmors.solubility.water 0
cosmors.t1 298.15
cosmors.t2 298.15
cosmors.vaporpressure 0
cpl.allc 0
cpl.allh 0
cpl.allp 0
cpl.dso 0
cpl.fc 1
cpl.gamma.iatom {}
cpl.gamma.value {}
cpl.hyperfine.enabled 0
cpl.hyperfineatoms {}
cpl.orbital 0
cpl.orbitalcrit 1e19
cpl.perturbing {}
cpl.pso 0
cpl.responding {}
cpl.scf.1iter {}
cpl.scf.3conv {}
cpl.sd 0
cpl.xalpha 0
cvndft.iteration {}
cvndft.rcvdft.damporbrelax {}
cvndft.rcvdft.relaxalpha {}
cvndft.rcvdft.relaxbeta {}
cvndft.tolerance {}
dependency.0+bas {}
dependency.1yes 0
dependency.fit {}
description 1
dftb.bader 0
dftb.dispersioncorrection None
dftb.kspace.quality Normal
dftb.kspace.regular.numberofpoints {}
dftb.kspace.symmetric.kinteg {}
dftb.kspace.type Regular
dftb.link 1
dftb.model GFN1-xTB
dftb.occupation.strategy Auto
dftb.occupation.temperature 300.0
dftb.periodic.bandstructure.automatic 1
dftb.periodic.bandstructure.deltak 0.1
dftb.periodic.bandstructure.enabled 1
dftb.periodic.bandstructure.fatbands 1
dftb.periodic.bandstructure.usesymmetry 1
dftb.periodic.bzpath.path {}
dftb.periodic.dos.emax 0.75
dftb.periodic.dos.emin -0.75
dftb.periodic.dos.enabled 1
dftb.periodic.dos.nsteps 300
dftb.periodic.effectivemass.enabled 0
dftb.periodic.effectivemass.kpointcoord {}
dftb.periodic.effectivemass.numabove 1
dftb.periodic.effectivemass.numbelow 1
dftb.periodic.effectivemass.stepsize 0.001
dftb.properties.excitations.singleorbtrans.enabled 0
dftb.properties.excitations.singleorbtrans.filter.osmin {}
dftb.properties.excitations.singleorbtrans.printlowest 10
dftb.properties.excitations.tddftb.calc None
dftb.properties.excitations.tddftb.davidsonconfig.atcharges Precalc
dftb.properties.excitations.tddftb.diagonalization Auto
dftb.properties.excitations.tddftb.lowest 10
dftb.properties.excitations.tddftb.upto {}
dftb.properties.excitations.tddftbgradients.eigenfollow 0
dftb.properties.excitations.tddftbgradients.excitation {}
dftb.resourcesdir {}
dftb.runtype {Geometry Optimization}
dftb.scc.converge.charge 1e-08
dftb.scc.iterations 500
dftb.scc.orbitaldependent Auto
dftb.scc.unrestricted 0
dftb.solvation.solvent None
dftb.solvation.surfacegrid 230
dftb.solvation.usegsasa 1
dftb.unlocked 1
dftb.unpairedelectrons 0
dhyperpol.label1 {}
dimqm.calccharges MDC-Q
dimqm.dimregion {}
dimqm.dimtypes {}
dimqm.forcefield 0
dimqm.fragmentsframe {}
dimqm.frequency 0
dimqm.localfield 0
dimqm.method None
dimqm.qmregion {}
dimqm.qmtypes {}
disk.0_fit 0
disk.1_basis 0
disk.basis 1
disk.fit 1
efg.atom {}
esrga None
exactdensity.xcpot Fitted
excitation.diagmethod Davidson
excitation.ehighocc {}
excitation.ehighoccvirt {}
excitation.ehighvirt {}
excitation.elowocc {}
excitation.elowoccvirt {}
excitation.elowvirt {}
excitation.oscstrength {}
excitation.type {Spin-Orbit (SCF)}
excitedgo.allgradients 0
excitedgo.dipole 0
excitedgo.excitation {}
excitedgo.sing_grads {}
excitedgo.trip_grads {}
excitedgo.type Singlet
external.task {Single Point}
fcf.lambda 0.0
fcf.mode1 {}
fcf.mode2 {}
fcf.quanta1 0
fcf.quanta2 20
fcf.rotate 0
fcf.spectrum.from 0
fcf.spectrum.nsteps 1000
fcf.spectrum.to 20000
fcf.state {}
fcf.translate 0
fcf.yes 0
fde.approximant PW91K
fde.cjcorr {}
fde.details 0
fde.energy 0
fde.fullgrid 0
fde.ggapotcfd implicit
fde.ggapotxfd implicit
fde.regions {}
fde.relax {}
fde.relaxpostscf 0
forcefield.antechamberintegration 0
forcefield.guibonds 1
forcefield.runtype {Geometry Optimization}
forcefield.type UFF
forcefield.uff.library UFF
forcefield.unlocked 1
fqqm.enable 0
fqqm.fqregion {}
fqqm.fqtypes {}
fqqm.fragmentsframe {}
fqqm.qmregion {}
fqqm.qmtypes {}
fragments 0
fragments.checkcharges 1
fukui.charge 1.0
fukui.minus 0
fukui.plus 0
ge.geometry.optimizelattice 0
geometry.0runtype {Single Point}
geometry.frequencies.ramanrange 0
geometry.frequencies.ramanrangeHigh 10000
geometry.frequencies.ramanrangeLow 0
gzip.tape21 0
hybrid.actionframe {}
hybrid.capping.distance -1.0
hybrid.capping.option Fixed
hybrid.method {Energy Terms}
hybrid.task {Geometry Optimization}
hyperpol.calculate 0
integration.0_acc1 {}
integration.1_acc2 {}
integration.2_acc3 {}
integration.accout {}
integration.accpyr {}
integration.accsph {}
integration.dishul {}
integration.muasph {}
integration.mulout {}
integration.multiply 1.0
integration.mursph {}
integration.muvpyr {}
integration.muwpyr {}
integration.nouter {}
lfdft.bfield {0.0 0.0 0.0}
lfdft.bfield-0 0.0
lfdft.bfield-1 0.0
lfdft.bfield-2 0.0
lfdft.degeneracythreshold 3.67493095e-05
lfdft.degeneracythreshold,inputunits ev
lfdft.degeneracythreshold,units hartree
lfdft.gs {}
lfdft.l1 {}
lfdft.l2 {}
lfdft.mo1 {}
lfdft.mo2 {}
lfdft.n1 {}
lfdft.n2 {}
lfdft.so1 0.0
lfdft.so2 0.0
lfdft.soctype.shell1 ZORA
lfdft.soctype.shell2 ZORA
linearscaling.2_epsfit {}
linearscaling.3_ovint {}
linearscaling.4_epsvc {}
linearscaling.5_epsmp {}
linearscaling.6_progconv {}
linearscaling.hf_fit {}
locorb None
magnetic.accel 1
magnetic.calculate None
magnetic.conv {}
magnetic.cyc 1
magnetic.fitaoderiv 0
magnetic.giao 0
magnetic.lifetime {}
magnetic.niter {}
magnetic.old 0
magnetic.xc ALDA
main.0_template {ADF_Single Point_default}
mcd.ab 0
mcd.b1 {}
mcd.b2 {}
mcd.direct 1
mcd.mcdout Minimal
mcd.nb {}
mcd.nmcdterm {}
mcd.nt {}
mcd.t1 {}
mcd.t2 {}
mecp.calculate 0
memory.shared 1
mkm.settings.type Default
mlpotential.backend {Not Set}
mlpotential.device {Not Set}
mlpotential.mldistanceunit Auto
mlpotential.mlenergyunit Auto
mlpotential.model ANI-2x
mlpotential.numthreads {}
mlpotential.parameterdir {}
mlpotential.parameterfile {}
mlpotential.runtype {Geometry Optimization}
mlpotential.showoutput 0
moleculetab.0 Mol-1
mopac.model PM7
mopac.properties.pka 0
mopac.properties.staticpolarizability 0
mopac.runtype {Geometry Optimization}
mopac.scf.campkingconverger 0
mopac.scf.convergencethreshold 0.0001
mopac.scf.maxiterations 2000
mopac.solvation.enabled 0
mopac.solvation.nspa 42
mopac.solvation.solvent.eps {}
mopac.solvation.solvent.name Water
mopac.solvation.solvent.rad {}
mopac.unpairedelectrons {}
nbo 0
nbo.property None
neb.buttons {}
neb.climb 1
neb.econo 1
neb.images 8
neb.initialpath Auto
neb.k 0.1
neb.k2 0.0
neb.kpower 0.0
neb.maxforce {}
neb.molecule.0 Initial
neb.molecule.1 Final
neb.nspring constant
neb.opti 1
neb.optmethod Local
neb.steps {}
negf 0
negf.biasend {}
negf.biasstart {}
negf.biasvoltage {}
negf.bulk 2
negf.energygridmax 5
negf.energygridmin -5
negf.energygridnum 200
negf.eta {}
negf.gatevoltage 0.0
negf.lead {}
negf.leadbonds {}
negf.leadlattice {}
negf.leadleft.x -8.0
negf.leadright.x 8.0
negf.repetitions 2
nmr.allc 0
nmr.allh 0
nmr.allp 0
nmr.atoms {}
nmr.fxc 0
nmr.gfactors 0
nmr.ghosts {}
nmr.nmr.analysis {}
nmr.out.1_iso 0
nmr.out.2_tens 0
nmr.scf.conv {}
nosymfit 0
notebook.mainpage ADF
occupation 0
openbabel.forcefield UFF
openbabel.task Minimize
openbabel.unlocked 1
ord.accel 1
ord.aoresponse 0
ord.calculate 0
ord.conv {}
ord.cyc 1
ord.fitaoderiv 0
ord.giao 0
ord.lifetime {}
ord.niter {}
ord.xc ALDA
packmol.ncycles 1
packmol.nloop 50
packmol.seed 0
packmol.tolerance 2.5
pointcharges {}
polar.accel 1
polar.aoresponse 0
polar.calculate 0
polar.conv {}
polar.cyc 1
polar.fitaoderiv 0
polar.lifetime {}
polar.niter {}
polar.xc ALDA
print.alleps 0
print.fmat 0
print.fmatsfo 0
print.fragrot 0
print.fragsfo 0
print.functions 1
print.low 0
print.ovlbas 0
print.scf.eigval 1
print.scf.eigvec 1
print.scf.fmat 0
print.scf.pmat 0
print.scf.pop 1
print.sfo 1
print.sfo.eig 0
print.sfo.orbpop 1
print.sfo.ovl 0
qe.assumeisolated 0
qe.bzstruct.delta {}
qe.bzstruct.enabled 0
qe.control.gdir Third
qe.control.lberry 0
qe.control.nppstr 7
qe.cpmd.atom_mass_string {}
qe.cpmd.cell_dofree all
qe.cpmd.cell_dynamics None
qe.cpmd.cell_temp_control None
qe.cpmd.cell_temp_freq 1
qe.cpmd.cell_temp_value {}
qe.cpmd.cell_velocities Zero
qe.cpmd.celldampfreq 0.1
qe.cpmd.converge.ke {}
qe.cpmd.dt 1.0
qe.cpmd.elecdampfreq 0.2
qe.cpmd.electron_dynamics Verlet
qe.cpmd.electron_temp_control None
qe.cpmd.electron_temp_freq 1
qe.cpmd.electron_temp_value 0.001
qe.cpmd.electron_velocities Zero
qe.cpmd.emass 400
qe.cpmd.emass_cutoff 2.5
qe.cpmd.fftgridcontrol Automatic
qe.cpmd.ion_dynamics Verlet
qe.cpmd.ion_nstepe 1
qe.cpmd.ion_temp_control None
qe.cpmd.ion_temp_freq 1
qe.cpmd.ion_temp_value 300
qe.cpmd.ion_velocities Zero
qe.cpmd.ioncutoffrstr {}
qe.cpmd.iondampfreq 0.2
qe.cpmd.iprint 10
qe.cpmd.isave 100
qe.cpmd.ndega 0
qe.cpmd.nr1 {}
qe.cpmd.nr1b {}
qe.cpmd.nr2 {}
qe.cpmd.nr2b {}
qe.cpmd.nr3 {}
qe.cpmd.nr3b {}
qe.cpmd.nstep 1000
qe.cpmd.press {}
qe.cpmd.readpath {}
qe.cpmd.restart_mode {From scratch}
qe.cpmd.tolp {}
qe.cpmd.tranpstring {}
qe.dos.broadeningtype Gaussian
qe.dos.broadeningwidth 0.01
qe.dos.deltae 0.1
qe.dos.emax {}
qe.dos.emin {}
qe.dos.enabled 0
qe.ecutfock {}
qe.ecutrho {}
qe.ecutwfc 272.113956318
qe.ecutwfc,inputunits rydberg
qe.ecutwfc,units ev
qe.electrons.convthr {}
qe.electrons.diagonalization Davidson
qe.electrons.electronmaxstep {}
qe.electrons.mixingbeta {}
qe.electrons.mixingmode Plain
qe.exxfraction {}
qe.forces 0
qe.freezex {}
qe.freezexyz {}
qe.freezey {}
qe.freezez {}
qe.geometry.converge.e {}
qe.geometry.converge.force {}
qe.geometry.maxiter {}
qe.inputdft {}
qe.nbands {}
qe.nk1 1
qe.nk2 1
qe.nk3 1
qe.occupation Fixed
qe.pdos.enabled 1
qe.pp.relativistic 0
qe.pp.type {}
qe.pp.xc {}
qe.sk1 0
qe.sk2 0
qe.sk3 0
qe.smearingwidth {}
qe.stress 0
qe.system.magnetization None
qe.system.totmagnetization {}
qe.system.unrestricted 0
qe.system.vdwcorr None
qe.system.xdma1 {}
qe.system.xdma2 {}
qe.task {Single Point}
qe.unlocked 1
qe.verbose 0
qecp.atomdetails {}
raman.calculate 0
raman.lifetime {}
raman.xc ALDA
reaxams.forcefield {}
reaxams.nonreactive 0
reaxams.taperbo 0
reaxams.task {Molecular Dynamics}
reaxams.torsions Original
reaxff.addmol.firstadd 500
reaxff.addmol.freqadd 1000
reaxff.addmol.green -1
reaxff.addmol.label None
reaxff.addmol.red -1
reaxff.addmol.region {}
reaxff.addmol.rotate 1
reaxff.addmol.sigma {}
reaxff.addmol.startxyz XYZ
reaxff.addmol.taddmol 800
reaxff.addmol.velxyz {}
reaxff.bondboost {}
reaxff.bondboost.lifetime 10000
reaxff.cellonly 0
reaxff.celopt 1.0001
reaxff.cvhd {}
reaxff.cvhd.freqiter {}
reaxff.cvhd.gausshalfwidth 0.025
reaxff.cvhd.gaussheight 0.250
reaxff.cvhd.startiter {}
reaxff.cvhd.waititer {}
reaxff.cvhd.welltemperedt {}
reaxff.drmax 0.1
reaxff.endmm 1.0
reaxff.forcefield {}
reaxff.gcmc.iensmb μVT
reaxff.gcmc.mcpres 0.0
reaxff.gcmc.mctemp 298.0
reaxff.gcmc.niter 5000
reaxff.gcmc.nmctry 3000
reaxff.gcmc.rmaxpl 3.0
reaxff.gcmc.rminpl 0.3
reaxff.icelop None
reaxff.icentr Fixed
reaxff.icheck 0
reaxff.imaxit 1000
reaxff.imaxmo L-BFGS
reaxff.imcfrq {}
reaxff.imcroo 2
reaxff.imcstp 500
reaxff.inpt None
reaxff.iout1 50
reaxff.iout2 1000000
reaxff.iout4 1
reaxff.iout6 2000
reaxff.iout7 50
reaxff.irten 25
reaxff.ivels 0
reaxff.localr 5.0
reaxff.localt 0
reaxff.lstres Off
reaxff.mdmethod {NVT Berendsen}
reaxff.mdpres 0.0
reaxff.mdtemp 298.0
reaxff.method {Molecular Dynamics}
reaxff.niter 40000
reaxff.nrstep 0
reaxff.pdamp1 500.0
reaxff.restartfile {}
reaxff.rststp {}
reaxff.support {}
reaxff.support.region 0
reaxff.support.regionlabel None
reaxff.tdamp1 100.0
reaxff.tors13 0
reaxff.tstep 0.25
response._AllComponents 1
response._AllTensor Dipole
response.ebndtl 0.001
response.higherdisp 0
response.hypfreq 0.0656
response.vanderwaals 10
restart.fullpathrestart 0
restart.selectfile { }
restraints,angle,n 0
restraints,bytask,init {restraints,sumdifdist,+,n 0 restraints,wall,halfwidth 1.0 restraints,sumdifdist,-,n 0 restraints.yes 0 restraints,angle,n 0 restraints,dihedral,n 0 restraints,wall,height 100.0 restraints,wall 0 restraints,wall,show 1 restraints,wall,coord 0.0 restraints,wall,axisindex 3 restraints,distance,n 0}
restraints,dihedral,n 0
restraints,distance,n 0
restraints,sumdifdist,+,n 0
restraints,sumdifdist,-,n 0
restraints,wall 0
restraints,wall,axisindex 3
restraints,wall,coord 0.0
restraints,wall,halfwidth 1.0
restraints,wall,height 100.0
restraints,wall,show 1
restraints.yes 0
restraintstask SinglePoint
runscript {}
runscript.unlocked 1
save.0_tape41 1
save.1_tape10 0
save.3_tape13 0
save.4_tape15 0
save.coskf 0
scf.electronictemperature {}
scf.freeze {previous cycle}
scf.keeporbitals {}
scf.nsmear 0
scf.smear1 0.5
scf.smear2 0.0001
scrf.extra1 15.0
scrf.extra2 2.0
scrf.extra3 {}
scrf.step1 1.0
scrf.step2 0.15
scrf.step3 {}
selectexcitation None
selectexcitation.scaledzora 0
selectexcitation.useoccupied {}
selectexcitation.usevirtual {}
showoutput 0
solvation._noass 0
solvation.atomicradii Allinger
solvation.c-mat.1_how POT
solvation.charged.1method CONJ
solvation.charged.2conv {}
solvation.charged.3iter {}
solvation.charged.4omega {}
solvation.charged.5_corr 0
solvation.charged.locosmodist 5.0
solvation.coskfatoms {}
solvation.csmrsp 1
solvation.disc.1sc {}
solvation.disc.2leg {}
solvation.disc.3tol {}
solvation.div.1ndiv {}
solvation.div.2min {}
solvation.div.3ofac {}
solvation.method COSMO
solvation.scf.1_when VAR
solvation.scf.2_how ALL
solvation.scf.3_howto 0.1
solvation.sm12solvent DIMETHYLSULFOXIDE
solvation.solv.1eps {}
solvation.solv.2rad {}
solvation.solv.4emp {}
solvation.solv.5cav0 0.0
solvation.solv.6cav1 0.0067639
solvation.solv.neql {}
solvation.solv.nonelst 1
solvation.solvent DMSO
solvation.surf.1_surf Delley
spinorbit.0_level Collinear
spinorbit.1_axis Z
stdatddft.grimmeaex {}
stdatddft.grimmealpha {}
stdatddft.grimmebeta {}
stdatddft.grimmedemax {}
stdatddft.grimmepertc 1
stdatddft.grimmetpmin {}
supercell,1,1 2
supercell,1,2 0
supercell,1,3 0
supercell,2,1 0
supercell,2,2 2
supercell,2,3 0
supercell,3,1 0
supercell,3,2 0
supercell,3,3 2
symfit 1
tails.0_bas 0
tails.1_fit 0
task {Single Point}
title.title Untitled
units.angle Degree
units.length Angstrom
vanderwaals.calculate 0
vasp.energycutoff 400.0
vasp.kpointsorigin Monkhorst-Pack
vasp.ldau 0
vasp.ldautype 2
vasp.lmaxmix 2
vasp.nk1 1
vasp.nk2 1
vasp.nk3 1
vasp.occupation Gaussian
vasp.potcarlibrary {}
vasp.precision Normal
vasp.sk1 0.0
vasp.sk2 0.0
vasp.sk3 0.0
vasp.smearing 0.2
vasp.spinpolarization 0
vasp.vaspexec {}
vasp.vdw Disable
vasp.xc Auto
warnScalableSCF 1
xc.dispersion {}
xc.energy Default
xc.experts 0
xc.gga.1_gga None
xc.gga.2_ggax implicit
xc.gga.3_ggac implicit
xc.gga.postscf BP
xc.hfxc {}
xc.ip {}
xc.ipb {}
xc.lda.1_lda VWN
xc.lda.2_alpha 0.7
xc.lda.3_stoll 0
xc.libxc {}
xc.model.tb-mbjafactor {}
xc.model.tb-mbjbfactor {}
xc.model.tb-mbjcfactor {}
xc.model.tb-mbjefactor {}
xc.modelpot None
xc.omegafactor {}
xc.potential Hybrid:B3LYP
xc.rangesep.alpha {}
xc.rangesep.beta {}
xc.rangesep.gamma {}
xlsx.dipoleunit Debye
xlsx.energyunit Hartree
xlsx.gradientsunit Ha/Bohr
xlsx.hessianunit Ha/Bohr^2
xlsx.lengthunit Angstrom
xlsx.output None
xlsx.pressureunit GPa
zfs 0
zfs.spinspin 0

Protein
{A,ribbon 0 A,tubeC 0 A,tubeCA 0 A,tubeN 0 A,tubeO 0 init 0}

Regions
{1,atomnos {} 1,bondstyle {Balls And Sticks} 1,label All 1,me All 1,molvis {Balls And Sticks} 1,show 0 1,show,prev 0 1,showatoms 1 All,show 0 regions 1}

Descriptions
{2,type HYBRID activedescription 1 1,owner NONE 2,owner Hybrid previousdescription 1 1,label {MAIN 1} 2,label Hybrid 1,gin {restraints,sumdifdist,+,n 0 adf.poltddft.kgrid 9.0 band.response.method None ams.irc.convergence.gradients 0.001 ams.properties.pespointcharacter 0 adf.response.frequencies.nvals 1 adf.fqqm.totalcharge 0.0 constraints,freezestrain {} forcefield.unlocked 1 adf.poltddft.frqbeg {} qe.cpmd.atom_mass_string {} mlpotential.mlenergyunit Auto xc.experts 0 ams.vibrationalanalysis.modetracking.hessianguess {Calculate With Fast Engine} lfdft.soctype.shell1 ZORA qe.cpmd.ion_temp_value 300 qe.pp.relativistic 0 lfdft.soctype.shell2 ZORA reaxff.gcmc.mctemp 298.0 band.multisecantconfig.initialsigman 0.1 xc.ip {} esrga None cosmors.logp.dichloromethane.water 0 adf.xes.allxesmoments 0 print.scf.fmat 0 allow.0_badscf 0 ams.irc.step 0.2 adf.sftddft 0 cosmors.solubility.benzene 0 band.convergence.spinflipregion {} cpl.orbital 0 qe.dos.broadeningtype Gaussian magnetic.fitaoderiv 0 nmr.out.1_iso 0 band.dos.max {} qe.cpmd.emass_cutoff 2.5 band.restart.file {} qe.ecutrho {} reaxff.nrstep 0 reaxff.cvhd.startiter {} reaxff.cvhd.gaussheight 0.250 band.solvation.charge.method CONJ ord.lifetime {} adf.title {*** (NO TITLE) ***} ams.irc.maxiterations 300 print.scf.pop 1 cpl.scf.1iter {} ams.restraints.finfinity 1.0 aoresponse.vroa 0 ams.pesexploration.saddlesearch.minmodemethod dimer qe.cpmd.ioncutoffrstr {} reaxff.support {} fde.energy 0 band.kgrpx 5 selectexcitation.useoccupied {} ams.moleculardynamics.barostat.tau {} reaxff.support.regionlabel None excitation.elowocc {} band.newresponse.nfreq 40327.704652 band.relativity.level Scalar fqqm.fqtypes {} dftb.solvation.usegsasa 1 band.bfield.method NR_SDOTB ams.vibrationalanalysis.normalmodes.scanmodes 0 band.scf.mixing 0.075 adf.xes.allxesquadrupole 0 band.solvation.enabled 0 negf.lead {} dftb.kspace.quality Normal band.bader.savebasins 0 band.newresponse.freqhigh,units cm-1 dftb.properties.excitations.tddftbgradients.excitation {} negf.gatevoltage 0.0 runscript {} dftb.periodic.dos.emax 0.75 reaxff.addmol.firstadd 500 band.bfield.dipoleatom 1 ams.vibrationalanalysis.modetracking.toleranceforbasis 0.0001 selectexcitation None openbabel.unlocked 1 solvation.charged.1method CONJ cpl.xalpha 0 dftb.periodic.bandstructure.usesymmetry 1 adf.scf.diis.cyc 5 band.bandstructure.fatbands 1 excitation.elowvirt {} xc.hfxc {} ams.pesexploration.saddlesearch.maxiterations 400 band.rihartreefock.quality Normal ams.restraints.profile Harmonic integration.2_acc3 {} reaxff.cvhd {} band.newresponse.activeespace 5.0 supercell,1,1 2 adf.hyperpol.freq1 0.0 band.kspace.quality Auto supercell,1,2 0 adf.hyperpol.freq2 0.0 adf.xes.enabled 0 dftb.periodic.bandstructure.fatbands 1 band.kspace.type Regular supercell,1,3 0 cosmors.solubility.pressure 1.0 adf.hyperpol.freq3 0.0 ge.geometry.optimizelattice 0 cpl.sd 0 chain.sdf.sort 0 reaxff.ivels 0 adf.scf.diis.cxx 25.0 reaxff.icelop None adf.gpu.enabled 0 adf.fragoccupations {} dftb.periodic.effectivemass.enabled 0 ams.geometryoptimization.coordinatetype Auto adf.excitations.nto 0 band.dos.min {} print.alleps 0 xc.gga.1_gga None mcd.direct 1 spinorbit.1_axis Z adf.qtaim.enabled 0 nmr.allc 0 band.diis.clarge 20.0 ams.neb.mol.intermediate -1 negf.biasstart {} nmr.allh 0 adf.etsnocv.ekmin 2.0 ams.thermo.temperatures 298.15 ams.moleculardynamics.initialvelocities.file {} ams.properties.stresstensor 0 print.ovlbas 0 nmr.allp 0 excitation.diagmethod Davidson adf.restart.noscf 0 fukui.plus 0 ams.system.electrostaticembedding.efield1 0.0 ams.system.electrostaticembedding.efield2 0.0 excitedgo.trip_grads {} adf.fragmetaggatoten 0 ams.system.electrostaticembedding.efield3 0.0 ams.neb.optimizelattice 0 neb.kpower 0.0 adf.bondorders.printtolerance 0.2 ams.vibrationalanalysis.absorptionspectrum.frequencygridpoints 400 qe.cpmd.ion_dynamics Verlet qe.sk1 0 fukui.charge 1.0 adf.relativity.level Scalar qe.sk2 0 ord.niter {} qe.sk3 0 qe.cpmd.cell_temp_value {} dftb.periodic.dos.emin -0.75 solvation.solv.6cav1 0.0067639 xlsx.hessianunit Ha/Bohr^2 ams.irc.minenergyprofile 0 cvndft.rcvdft.damporbrelax {} cpl.orbitalcrit 1e19 ams.neb.spring 1.0 dftb.solvation.solvent None Untitled,charge 0.0 neb.optmethod Local adf.aromaticity 0 xc.lda.3_stoll 0 mecp.calculate 0 ams.vibrationalanalysis.normalmodes.modeselect.imfreq 0 fcf.translate 0 reaxff.gcmc.mcpres 0.0 reaxff.cellonly 0 cosmors.p1 1.0 cosmors.p2 1.0 band.selectedatoms {} qe.smearingwidth {} vasp.xc Auto dftb.periodic.dos.nsteps 300 negf.energygridmax 5 ams.moleculardynamics.timestep 0.25 print.scf.pmat 0 reaxff.celopt 1.0001 restraints,wall,halfwidth 1.0 dftb.periodic.effectivemass.kpointcoord {} nmr.gfactors 0 band.solvation.scf VAR coords.periodicity None vasp.potcarlibrary {} xc.lda.2_alpha 0.7 pointcharges {} adf.conceptualdft.domains.ensemble Canonical dftb.scc.iterations 500 fragments 0 ams.vibrationalanalysis.normalmodes.modeselect.lowfreqnoim {} qe.cpmd.iondampfreq 0.2 ams.vibrationalanalysis.normalmodes.modeselect.freqrange.max {} stdatddft.grimmebeta {} ams.vibrationalanalysis.absorptionspectrum.linewidth 200.0 excitedgo.dipole 0 band.electronhole.spinindex {} integration.nouter {} conformers.rmsopt 0.1 restraints,sumdifdist,-,n 0 supercell,2,1 0 cvndft.iteration {} band.solvation.solvent.name Water supercell,2,2 2 supercell,2,3 0 ams.vibrationalanalysis.modetracking.updatemethod {Not Set} band.dos.storecoopperbaspair 0 dftb.scc.converge.charge 1e-08 solvation.coskfatoms {} adf.symmetrytolerance 1e-07 cosmors.t1 298.15 ams.pesexploration.basinhopping.steps 20 stdatddft.grimmetpmin {} negf.leadlattice {} cosmors.t2 298.15 band.programmer.usesharedmemory 1 forcefield.type UFF ams.raman.freqrange-0 {} ams.raman.freqrange-1 {} ams.thermo.lowfrequencycorrector.alpha 4.0 solvation.charged.locosmodist 5.0 cosmors.np 10 cosmors.boilingpoint 0 polar.lifetime {} cosmors.nt 10 ams.elastictensor.maxgradientforgeoopt 0.0001 band.diis.nvctrx 20 solvation.solv.1eps {} band.cpvector 128 ams.molecules.adsorptionsupportregion {} ams.vibrationalanalysis.excitationsettings.excitationfile {} ams.pesexploration.basinhopping.displacement 0.5 disk.fit 1 adf.nuclearmodel {Point Charge} fukui.minus 0 stdatddft.grimmepertc 1 solvation.disc.2leg {} lfdft.degeneracythreshold,units hartree vasp.vdw Disable ams.normalmodes.blockdisplacements.blockregion {} neb.nspring constant cosmors.solubility.meltingpoint {} ams.system.bondorders 1 ams.task {Single Point} cosmors.solubility.file {} nbo.property None adf.conceptualdft.domains.border 7.0 negf.energygridmin -5 ord.accel 1 solvation.sm12solvent None cosmors.logp.benzene.water 0 adf.mbpt.formalism Auto adf.unrestricted 0 cpl.responding {} adf.excitations.fullkernel 0 ams.moleculardynamics.trajectory.tprofilegridpoints 0 fcf.yes 0 neb.maxforce {} negf.leadbonds {} reaxff.imcroo 2 ams.moleculardynamics.replicaexchange.nreplicas 1 chain.type {Current Molecule} band.multisecantconfig.maxvectors 20 band.pedanocv.enabled 0 ams.pesexploration.basinhopping.displaceatomsinregion {} adf.scf.accelerationmethod ADIIS reaxff.imaxit 1000 adf.cm5 0 ams.moleculardynamics.preserve.angularmomentum 1 ams.vibrationalanalysis.normalmodes.modeinputformat File ams.normalmodes.hessian Auto adf.poltddft.lambda 1.0 ams.vibrationalanalysis.modetracking.toleranceforspectrum 0.01 nmr.scf.conv {} ams.vibrationalanalysis.normalmodes.modeselect.freqrange.min {} qe.cpmd.cell_temp_control None lfdft.bfield {0.0 0.0 0.0} qe.pp.type {} adf.response.frequencies.max 0.0 packmol.nloop 50 adf.scf.converge.scfcnv {} ams.gcmc.accessiblevolume 0.0 integration.muwpyr {} conformers.fixchiral 1 ams.neb.restart {} adf.bondorders.printall 0 showoutput 0 fde.regions {} response.hypfreq 0.0656 adf.poltddft.ngrid 180 geometry.frequencies.ramanrangeHigh 10000 fqqm.qmtypes {} fcf.state {} ord.xc ALDA chain.sdf.postjobrms {} adf.cdft.stepsize 0.5 adf.excitations.lowest 10 fde.ggapotxfd implicit dftb.solvation.surfacegrid 230 adf.conceptualdft.domains.display 0.005 linearscaling.5_epsmp {} reaxams.taperbo 0 polar.niter {} vasp.kpointsorigin Monkhorst-Pack neb.buttons {} supercell,3,1 0 acereaction.cutoff 80.0 supercell,3,2 0 supercell,3,3 2 reaxff.imaxmo L-BFGS restraints.yes 0 qe.cpmd.elecdampfreq 0.2 cpl.hyperfine.enabled 0 constraints,blocks {} xc.gga.3_ggac implicit ams.pesexploration.structurecomparison.distancedifference 0.1 forcefield.guibonds 1 qe.geometry.converge.force {} adf.relativity.formalism ZORA ams.geometryoptimization.convergence.gradients 0.001 band.scf.iterations 300 qe.cpmd.restart_mode {From scratch} band.effectivemass.numbelow 1 dftb.resourcesdir {} solvation.div.1ndiv {} ams.pesexploration.structurecomparison.neighborcutoff 3.3 xc.ipb {} ams.pesexploration.dynamicseedstates 1 band.newresponsescf.ncycle 20 mopac.solvation.nspa 42 ams.gcmc.mindistance 0.3 adf.conceptualdft.domains.enabled 0 dftb.periodic.effectivemass.numbelow 1 fragments.checkcharges 1 qe.electrons.mixingbeta {} reaxff.mdtemp 298.0 qe.control.gdir Third qe.system.xdma1 {} qe.system.xdma2 {} restraints,angle,n 0 qe.cpmd.electron_temp_freq 1 band.kspace.symmetric.kinteg {} main.0_template {Single Point} memory.shared 1 ams.vibrationalanalysis.type {Not Set} adf.conceptualdft.enabled 0 stdatddft.grimmeaex {} adf.somcd 0 cpl.scf.3conv {} nmr.fxc 0 ams.vibrationalanalysis.normalmodes.modeselect.modenumber {} adf.rism.solvent None mopac.properties.pka 0 xlsx.pressureunit GPa integration.mulout {} qe.ecutfock {} band.newresponsescf.diis.mixingfactor 0.2 mopac.properties.staticpolarizability 0 ord.conv {} adf.response.frequencies.min 0.0 raman.calculate 0 fcf.mode1 {} ams.geometryoptimization.initialhessian.file {} fcf.mode2 {} response.higherdisp 0 adf.conceptualdft.electronegativity 0 xlsx.energyunit Hartree dftb.model GFN1-xTB solvation._noass 0 adf.scf.diis.n 10 restraints,dihedral,n 0 ams.pesexploration.loadenergylandscape.path {} reaxff.imcfrq {} solvation.solv.4emp {} reaxff.icentr Fixed xc.rangesep.gamma {} fde.approximant PW91K magnetic.niter {} restraintstask SinglePoint band.usesymmetry 1 adf.frame.modstartpot {} adf.adddiffusefit 0 negf.bulk 2 reaxff.forcefield {} adf.qtaim.analysislevel Normal negf 0 adf.gw.linearmixing-0 {} ams.vibrationalanalysis.modetracking.tolerancefornorm 0.0005 adf.rihartreefock.dependencythreshold 0.001 band.softconfinement.quality Auto adf.a1fit 10.0 selectexcitation.scaledzora 0 linearscaling.4_epsvc {} qe.system.totmagnetization {} ams.moleculardynamics.barostat.type None ams.transitionstatesearch.modetofollow 1 reaxff.gcmc.rminpl 0.3 polar.accel 1 print.low 0 ams.normalmodes.symmetricdisplacements.type All adf.iqa.print Normal save.4_tape15 0 adf.poltddft.frqend {} ams.irc.direction Both adf.cdft.metric 0 Pdb::solvent None reaxff.pdamp1 500.0 mopac.runtype {Geometry Optimization} response.vanderwaals 10 band.oldresponse.berger2015 0 band.pedanocv.eigvalthresh 0.001 ams.vibrationalanalysis.normalmodes.modefile {} nosymfit 0 neb.images 8 adf.restart.spinflip {} magnetic.xc ALDA qe.cpmd.tranpstring {} chain.sdf.n {} excitation.oscstrength {} reaxff.imcstp 500 qe.cpmd.ion_velocities Zero fde.relaxpostscf 0 magnetic.calculate None band.newresponsescf.coapproachboost 0 reaxff.addmol.taddmol 800 cosmors.solubility.cpfusion {} ams.neb.jacobian {} band.xc.dfthalf.prepare 0 reaxff.gcmc.niter 5000 band.bzpath.path {} adf.rism.solute.boxsizex {} adf.rism.solute.boxsizey {} adf.rism.solute.boxsizez {} print.fmat 0 adf.etsnocv.enocv 0.05 adf.scf.iterations 300 qe.pp.xc {} adf.excitations.sfoanalysis 0 ams.moleculardynamics.checkpoint.frequency 1000 reaxff.bondboost.lifetime 10000 qe.dos.broadeningwidth 0.01 cpl.hyperfineatoms {} polar.aoresponse 0 reaxff.irten 25 ams.properties.bondorders 0 adf.xc.rpa 0 adf.excitations.hda_cutoff 10000000.0 adf.print.etsnocv 0 dftb.occupation.temperature 300.0 band.xc.dfthalf.selfconsistent 1 dftb.scc.orbitaldependent Auto ams.vibrationalanalysis.normalmodes.modeselect.full 0 reaxff.addmol.label None mlpotential.numthreads {} reaxff.addmol.sigma {} hybrid.task {Geometry Optimization} response._AllComponents 1 solvation.div.2min {} ams.vibrationalanalysis.vstrestartfile {} tails.1_fit 0 band.negf.sc {Not self consistent} adf.gui.integration Auto ams.moleculardynamics.initialvelocities.type Random task {Single Point} ams.vibrationalanalysis.normalmodes.modeselect.lowir {} mopac.solvation.solvent.rad {} dftb.link 1 reaxff.iout1 50 band.bfield.dipole 0 band.bandstructure.deltak 0.1 vasp.occupation Gaussian reaxff.iout2 1000000 reaxff.mdpres 0.0 ams.engineaddons.pressure 0.0 band.bandstructure.usesymmetry 1 magnetic.accel 1 reaxff.iout4 1 reaxff.iout6 2000 adf.cdft.gst21 {} reaxff.iout7 50 dftb.periodic.bandstructure.enabled 1 reaxff.addmol.velxyz {} band.diis.dimix 0.2 negf.energygridnum 200 ams.neb.climbing 1 ams.gcmc.pressure 0.0 locorb None print.functions 1 occupation 0 ams.pesexploration.job {Not Set} mlpotential.runtype {Geometry Optimization} xc.dispersion {} integration.multiply 1.0 qe.ecutwfc,inputunits rydberg reaxff.bondboost {} qe.ecutwfc 272.113956318 dftb.unpairedelectrons 0 constraints,atoms {} geometry.frequencies.ramanrangeLow 0 band.newresponse.densitycutoff 0.001 band.propertiesatnuclei.vxc 0 band.solvation.charge.corr 1 adf.poltddft.cutoff 4.0 response._AllTensor Dipole xc.omegafactor {} nmr.ghosts {} integration.1_acc2 {} dftb.properties.excitations.tddftb.calc None fcf.spectrum.nsteps 1000 lfdft.mo1 {} lfdft.mo2 {} qe.freezex {} fqqm.fragmentsframe {} cosmors.logp.octanol.water 0 qe.freezey {} reaxff.gcmc.rmaxpl 3.0 qe.freezez {} packmol.tolerance 2.5 reaxams.forcefield {} print.sfo.orbpop 1 qe.cpmd.tolp {} qe.cpmd.isave 100 band.periodicsolvation.nstar 4 band.propertiesatnuclei.v 0 ams.numericalphonons.automaticbzpath 1 ams.thermo.lowfrequencycorrector.frequency 100.0 solvation.surf.1_surf Delley magnetic.old 0 ams.irc.maxpoints 100 ams.raman.freqrange {{} {}} allow.fractional 0 adf.relativity.spinorbitmagnetization {Collinear Z} band.newresponse.freqlow,units cm-1 band.bfield.bx 0.0 ams.pesexploration.bindingsites.distancedifference -1.0 band.bfield.by 0.0 band.dependency.basis 1e-08 band.bfield.bz 0.0 qe.cpmd.cell_velocities Zero solvation.disc.1sc {} qe.cpmd.cell_dynamics None qe.cpmd.readpath {} ord.calculate 0 acereaction.reactiveatoms {} adf.basis.type DZ notebook.mainpage ADF adf.conceptualdft.domains.threshold 0.001 fcf.spectrum.to 20000 ams.enginerestart {} band.effectivemass.kpointcoord {} qe.system.unrestricted 0 ams.properties.gradients 0 save.3_tape13 0 qe.bzstruct.delta {} ams.irc.restart.file {} cosmors.logp.t 298.15 reaxff.addmol.freqadd 1000 polar.fitaoderiv 0 ams.vibrationalanalysis.excitationsettings.singlet {} qe.cpmd.electron_temp_value 0.001 symfit 1 band.dfthalf.atoms {} adf.vectorlength {} ams.vibrationalanalysis.resonanceraman.lifetime 0.00045 ams.pesexploration.writehistory Converged dimqm.method None adf.excitations.hda 0 dependency.fit {} ams.gcmc.volumeoption Free cosmors.solubility.type Solid adf.rism.outlistf 0 forcefield.uff.library UFF magnetic.lifetime {} geometry.frequencies.ramanrange 0 ams.numericalphonons.bzpath.path {} bzpath.dftb {} adf.gw.nstates 5 band.gui.integration Auto ams.neb.climbingthreshold 0.0 ams.normalmodes.rescanfreqrange {-10000000.0 10.0} packmol.seed 0 ams.normalmodes.blockdisplacements.angulardisplacement 0.5 ams.tsrc.n 0 adf.poltddft.velocity 0 adf.cdft.maxiter 200 adf.hyperpol.2np1 Yes mopac.scf.campkingconverger 0 dftb.runtype {Geometry Optimization} ams.pesexploration.saddlesearch.displacemagnitude 0.1 ams.moleculardynamics.barostat.equal None adf.excitations.esestdm 0 qe.freezexyz {} ams.gcmc.iterations {} hybrid.capping.distance -1.0 band.quality Normal mopac.solvation.solvent.eps {} adf.qtens 0 adf.poltddft.nfreq 100 vanderwaals.calculate 0 band.oldresponse.isz 0 reaxff.tors13 0 dhyperpol.label1 {} dftb.properties.excitations.tddftb.upto {} scrf.extra1 15.0 scrf.extra2 2.0 reaxff.addmol.startxyz XYZ adf.mbpt.fitsetquality Auto scrf.extra3 {} adf.scf.converge.sconv2 {} adf.cdft.threshold 1e-10 band.softconfinement.delta {} band.scf.method DIIS vasp.ldau 0 band.bandstructure.automatic 1 ams.moleculardynamics.trajectory.samplingfreq 100 ams.vibrationalanalysis.resonanceraman.incidentfrequency {} band.solvation.cvec EXACT band.newresponsescf.lowfreqalgo 1 fcf.spectrum.from 0 disk.basis 1 reaxff.addmol.red -1 adf.excitations.cdspectrum 0 negf.leadleft.x -8.0 integration.muvpyr {} band.newresponsescf.criterion 0.001 adf.scf.diis.bfac 0.0 qe.cpmd.emass 400 fde.cjcorr {} constraints,distance,n 0 cpl.allc 0 adf.quality Normal polar.conv {} adf.rism.solute.boxgridx {} band.periodicsolvation.removepointswithnegativez 0 qe.pdos.enabled 1 adf.rism.solute.boxgridy {} adf.rism.solute.boxgridz {} cpl.allh 0 cosmors.solubility.t1 298.15 cosmors.solubility.t2 298.15 band.restart.scf 0 qe.geometry.converge.e {} adf.tda 0 qe.dos.emax {} ams.pesexploration.numexplorers 1 qe.cpmd.celldampfreq 0.1 cpl.allp 0 ams.pesexploration.saddlesearch.displaceatomsinregion {} ams.irc.keepconvergedresults 1 ams.properties.elastictensor 0 lfdft.l1 {} ord.giao 0 cosmors.solubility.nt 10 lfdft.l2 {} fqqm.qmregion {} vasp.spinpolarization 0 fde.fullgrid 0 excitation.elowoccvirt {} band.enforcedspinpolarization {} ams.moleculardynamics.replicaexchange.swapfrequency 100 qe.cpmd.cell_dofree all fde.details 0 adf.gpu.usedevices {} adf.poltddft.enabled 0 ams.gcmc.usegcprefactor 1 ams.elastictensor.strainstepsize 0.001 neb.molecule.0 Initial coords.natural 0 neb.molecule.1 Final qe.unlocked 1 adf.occinfofile {} disk.1_basis 0 negf.repetitions 2 ams.system.charge 0.0 lfdft.n1 {} mcd.b1 {} ams.geometryoptimization.initialhessian.type Auto allow.3_smallblocks 0 ams.irc.initialhessian.file {} lfdft.n2 {} mcd.b2 {} qe.dos.deltae 0.1 cosmors.solubility.ethoxyethane 0 band.dos.calcdos 1 lfdft.gs {} band.newresponse.freqlow,inputunits ev ams.properties.selectedregionforhessian {} adf.frame.spinocc {} vasp.nk1 1 reaxff.tstep 0.25 vasp.nk2 1 vasp.nk3 1 adf.modifystartpotential.ids {} adf.scf.diis.cx 5.0 qecp.atomdetails {} band.nuclearmodel {Point Charge} chain.sdf.align 0 reaxff.icheck 0 integration.accout {} qe.dos.enabled 0 adf.aromaticity.maxring {} negf.biasend {} ams.moleculardynamics.barostat.duration {} ams.irc.maxircsteps {} ams.pesexploration.optimizer.convergedforce 0.005 excitation.ehighvirt {} ams.system.electrostaticembedding.multipolepotential.chargewidth -1.0 xc.potential LDA ams.numericalphonons.stepsize 0.04 adf.basis.core Large lfdft.degeneracythreshold 3.67493095e-05 polar.cyc 1 vasp.precision Normal fde.ggapotcfd implicit ams.moleculardynamics.preserve.momentum 1 dimqm.localfield 0 dftb.periodic.bandstructure.automatic 1 band.unrestricted 0 qe.assumeisolated 0 tails.0_bas 0 band.dos.energies {} cpl.gamma.value {} fcf.rotate 0 reaxams.nonreactive 0 dftb.properties.excitations.tddftb.diagonalization Auto dftb.kspace.regular.numberofpoints {} solvation.scf.2_how ALL ams.vibrationalanalysis.modetracking.trackingmethod {Overlap Initial} adf.transferintegrals 0 dftb.properties.excitations.singleorbtrans.enabled 0 ams.vibrationalanalysis.absorptionspectrum.spectrumoffset relative openbabel.task Minimize qe.dos.emin {} band.electronhole.bandindex {} solvation.atomicradii Allinger mcd.ab 0 ams.pesexploration.bindingsites.allowdisconnected 0 qe.system.vdwcorr None mlpotential.parameterdir {} qe.cpmd.electron_dynamics Verlet chain.sdf.noresultfiles 0 solvation.c-mat.1_how POT magnetic.cyc 1 adf.atomicchargestypeforams Mulliken adf.rism.3dclosure KH ams.neb.mapatomstocell 1 solvation.solvent None adf.rihartreefock.fitsetquality Auto solvation.scf.1_when VAR moleculetab.0 Mol-1 bzpath.band {} xc.gga.2_ggax implicit adf.basis.fittype Auto ams.properties.phonons 0 acereaction.edgethreshold1 2 acereaction.edgethreshold2 2 reaxff.addmol.rotate 1 adf.gw.enabled 0 ams.tsrc {} adf.hyperpol.freqev1 {} adf.hyperpol.freqev2 {} adf.hyperpol.freqev3 {} solvation.solv.neql {} xc.gga.postscf BP qe.geometry.maxiter {} adf.xes.corehole {} ams.pesexploration.temperature 300.0 title.title Untitled ams.thermo.lowfrequencycorrector.momentofinertia 1e-44 qe.electrons.diagonalization Davidson mcd.mcdout Minimal qe.task {Single Point} ams.vibrationalanalysis.absorptionspectrum.absorptionrange.max 4000.0 lfdft.degeneracythreshold,inputunits ev band.diis.ncycledamp 1 reaxff.cvhd.gausshalfwidth 0.025 mcd.nmcdterm {} ams.moleculardynamics.restart {} ams.moleculardynamics.initialvelocities.temperature {} mopac.model PM7 solvation.disc.3tol {} reaxams.torsions Original forcefield.runtype {Geometry Optimization} adf.rihartreefock.quality Auto adf.restart.nosmear 0 ams.properties.vroa 0 band.newresponse.nfreq,inputunits ev acereaction.destination 20 hyperpol.calculate 0 restart.fullpathrestart 0 ams.system.electrostaticembedding.multipolepotential.chargemodel Point solvation.solv.nonelst 1 ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0 qe.cpmd.nr1 {} restraints,wall,height 100.0 raman.xc ALDA qe.cpmd.nr2 {} adf.fragments.frame {} geometry.0runtype {Single Point} band.response.kernel ALDA band.effectivemass.enabled 0 qe.cpmd.nr3 {} adf.scf.diis.ok 0.5 ams.irc.convergence.step 0.001 linearscaling.6_progconv {} qe.cpmd.dt 1.0 reaxff.localr 5.0 solvation.charged.3iter {} ams.vibrationalanalysis.normalmodes.modeselect.largestdisplacement {} reaxff.localt 0 ams.normalmodes.blockdisplacements.radialdisplacement 0.005 ams.neb.oldtangent 0 ord.cyc 1 restraints,wall 0 band.convergence.criterion {} solvation.charged.2conv {} adf.cdft.constraintype Charge zfs 0 excitedgo.type Singlet mopac.solvation.solvent.name Water dftb.properties.excitations.tddftb.davidsonconfig.atcharges Precalc dftb.periodic.bzpath.path {} reaxff.lstres Off dependency.1yes 0 reaxff.addmol.green -1 xlsx.dipoleunit Debye nmr.nmr.analysis {} ams.vibrationalanalysis.resonanceraman.ramanorder 2 dimqm.dimregion {} integration.accpyr {} adf.scf.lshift 0.0 xlsx.gradientsunit Ha/Bohr nbo 0 adf.totalenergy 0 band.dos.calcpdos 0 ams.moleculardynamics.barostat.constantvolume 0 print.sfo.ovl 0 ams.gcmc.ensemble Mu-VT ams.neb.optimizeends 1 vasp.smearing 0.2 ams.vibrationalanalysis.absorptionspectrum.absorptionrange.min -200.0 qe.exxfraction {} ams.irc.restart.redobackward 0 neb.k2 0.0 dimqm.fragmentsframe {} ams.normalmodes.rescanmodes 1 band.newresponse.freqlow 8065.5409304 scf.freeze {previous cycle} reaxff.endmm 1.0 dimqm.dimtypes {} ams.gcmc.temperature 300.0 reaxff.cvhd.waititer {} restraints,wall,show 1 scf.electronictemperature {} ams.system.electrostaticembedding.multipolepotential.coordinates {} ams.neb.mol.initial -1 disk.0_fit 0 adf.bondorders.typeforams Nalewajski-Mrozek-3 xc.modelpot None ams.properties.vcd 0 adf.poltddft.lifetime 0.1 units.angle Degree cvndft.tolerance {} qe.occupation Fixed ams.geometryoptimization.convergence.step 0.01 ams.pesexploration.bindingsites.calculate 0 qe.control.nppstr 7 mcd.nb {} constraints,angle,n 0 band.multisecantconfig.maxsigman 0.3 ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0 mcd.t1 {} constraints,atomsx {} integration.muasph {} fcf.quanta1 0 mcd.t2 {} constraints,atomsy {} dimqm.qmtypes {} fcf.quanta2 20 constraints,atomsz {} cvndft.rcvdft.relaxbeta {} constraints,regions {} ams.pesexploration.optimizer.maxiterations 400 adf.conceptualdft.domains.radius 0.0 adf.gw.niterations 50 qe.cpmd.fftgridcontrol Automatic restraints,wall,coord 0.0 packmol.ncycles 1 ams.pesexploration.statesalignment.referenceregion {} adf.basis.createoutput 0 solvation.solv.5cav0 0.0 adf.scf.mixing 0.2 save.1_tape10 0 ams.numericaldifferentiation.nuclearstepsize 0.005 neb.initialpath Auto polar.calculate 0 ams.vibrationalanalysis.modetracking.hessianpath {} dftb.unlocked 1 allow.4_xc 0 mcd.nt {} qe.nk1 1 adf.scf.oldscf 0 adf.excitations.xas 0 qe.nk2 1 qe.nk3 1 band.zlmfit.quality Auto ams.geometryoptimization.maxiterations {} ams.pesexploration.structurecomparison.removetranslation Auto selectexcitation.usevirtual {} qe.ecutwfc,units ev vasp.vaspexec {} ams.moleculardynamics.barostat.scale XYZ adf.conceptualdft.analysislevel Normal band.bandstructure.energyabovefermi 0.75 ams.vibrationalanalysis.normalmodes.modeselect.andor {Freq OR IR range} units.length Angstrom reaxff.mdmethod {NVT Berendsen} ams.moleculardynamics.preserve.centerofmass 0 adf.fullfock 0 mlpotential.parameterfile {} efg.atom {} ams.pesexploration.statesalignment.distancedifference -1.0 exactdensity.xcpot Fitted constraints,bytask,init {constraints,freezestrain {} constraints,blocks {} constraints,atoms {} constraints,distance,n 0 constraints,angle,n 0 constraints,atomsx {} constraints,atomsy {} constraints,atomsz {} constraints,regions {} constraints,equalstrain {} constraints,sumdifdist,+,n 0 constraints,dihedral,n 0 constraints,sumdifdist,-,n 0} excitedgo.excitation {} band.fuzzypotential {} external.task {Single Point} adf.excitations.descriptors 0 magnetic.conv {} nmr.out.2_tens 0 mopac.unpairedelectrons {} acereaction {} reaxff.drmax 0.1 band.efg.enabled 0 cpl.pso 0 ams.vibrationalanalysis.normalmodes.modeselect.displacementbound {} qe.cpmd.electron_temp_control None band.propertiesatnuclei.rhoscf 0 integration.0_acc1 {} fde.relax {} qe.electrons.mixingmode Plain qe.nbands {} band.fragments.frame {} qe.control.lberry 0 adf.fqqm.screen OHNO ams.raman.incidentfrequency 0.0 excitedgo.allgradients 0 cosmors.solubility.water 0 mopac.solvation.enabled 0 dependency.0+bas {} scf.keeporbitals {} qe.electrons.electronmaxstep {} basisdoc {} ams.vibrationalanalysis.normalmodes.modeselect.irrange.max {} dftb.periodic.bandstructure.deltak 0.1 print.scf.eigval 1 adf.qtaim.energy 0 ams.moleculardynamics.nsteps 1000 stdatddft.grimmedemax {} acereaction.fragments {} cvndft.rcvdft.relaxalpha {} ams.pesexploration.basinhopping.pushapartdistance 0.4 print.sfo.eig 0 mopac.scf.convergencethreshold 0.0001 constraints,equalstrain {} band.solvationsm12.enabled 0 qe.cpmd.electron_velocities Zero solvation.solv.2rad {} band.newresponse.freqhigh 24196.6227912 adf.qtaim.spacing 0.5 ams.numericalphonons.interpolation 100 mkm.settings.type Default band.basis.type DZ band.propertiesatnuclei.rhofit 0 forcefield.antechamberintegration 0 print.scf.eigvec 1 conformers.n 600 solvation.scf.3_howto 0.1 adf.propertiesonlyjob {} print.sfo 1 ams.neb.iterations {} cosmors.vaporpressure 0 neb.econo 1 ams.vibrationalanalysis.normalmodes.modeselect.highir {} adf.gw.niterations-0 50 ams.geometryoptimization.convergence.stressenergyperatom 0.0005 band.multisecantconfig.minsigman 0.01 cpl.dso 0 raman.lifetime {} band.effectivemass.stepsize 0.001 xlsx.output None ams.vibrationalanalysis.excitationsettings.triplet {} reaxff.cvhd.freqiter {} spinorbit.0_level Collinear stdatddft.grimmealpha {} adf.cdft.poptype YukawaLike qe.system.magnetization None ams.moleculardynamics.replicaexchange.temperaturefactors {} qe.inputdft {} xc.energy Default adf.gw.linearmixing {{}} allow.2_relgeo 0 dftb.periodic.effectivemass.stepsize 0.001 reaxff.inpt None cosmors.solubility.hfusion {} ams.pesexploration.numexpeditions 1 constraints,sumdifdist,+,n 0 integration.mursph {} qe.cpmd.ion_nstepe 1 ams.normalmodes.rescanfreqrange-0 -10000000.0 adf.etsnocv.type None ams.normalmodes.rescanfreqrange-1 10.0 reaxff.cvhd.welltemperedt {} adf.conceptualdft.atomstodo {} dftb.dispersioncorrection None chain.sdf.emax {} excitation.type None ams.irc.initialhessian.type Calculate ams.vibrationalanalysis.normalmodes.modeselect.irrange.min {} adf.excitations.velocity 0 band.multisecantconfig.cmax 20.0 reaxams.task {Molecular Dynamics} band.kspace.regular.numberofpoints {} integration.accsph {} adf.zlmfit.quality Auto qe.cpmd.nstep 1000 ams.gcmc.maxdistance 3.0 hybrid.actionframe {} neb.steps {} dftb.periodic.dos.enabled 1 integration.dishul {} linearscaling.3_ovint {} qe.cpmd.iprint 10 dimqm.calccharges MDC-Q conformers.rms 0.2 cpl.perturbing {} ams.geometryoptimization.convergence.energy 1e-05 adf.spinpolarization 0.0 mlpotential.device {Not Set} xc.rangesep.beta {} qe.cpmd.ion_temp_control None print.fmatsfo 0 fcf.lambda 0.0 mlpotential.backend {Not Set} adf.allpoints 0 adf.excitations.select {} warnScalableSCF 1 dftb.bader 0 ams.vibrationalanalysis.normalmodes.modeselect.lowfreq {} band.newresponse.freqhigh,inputunits ev dimqm.qmregion {} reaxff.support.region 0 lfdft.bfield-0 0.0 adf.hyperpol.lifetime {} ams.gcmc.numattempts 1000 solvation.div.3ofac {} lfdft.bfield-1 0.0 lfdft.bfield-2 0.0 band.aimcriticalpoints.enabled 0 ams.properties.normalmodes 0 adf.occupations.optimizespinrounded 1 description 1 restraints,wall,axisindex 3 cosmors.logp.hexane.water 0 band.newresponse.components.x 1 band.newresponse.components.y 1 band.newresponse.components.z 1 qe.cpmd.nr1b {} ams.pesexploration.saddlesearch.maxenergy 20.0 adf.print.nocvhirshfeld 0 mlpotential.mldistanceunit Auto scf.smear1 0.5 ams.vibrationalanalysis.normalmodes.modeselect.highfreq {} scf.smear2 0.0001 dftb.kspace.type Regular band.diis.chuge 20.0 restraints,distance,n 0 vasp.lmaxmix 2 mlpotential.model ANI-2x ams.engineaddons.externalstress.stresstensorvoigt {} ams.properties.raman 0 qe.cpmd.nr2b {} reaxff.rststp {} qe.cpmd.press {} adf.symmetry AUTO dftb.properties.excitations.tddftbgradients.eigenfollow 0 gzip.tape21 0 band.esr.enabled 0 negf.biasvoltage {} cpl.gamma.iatom {} hybrid.method {Energy Terms} band.oldresponse.enabled 1 xc.rangesep.alpha {} qe.cpmd.nr3b {} save.0_tape41 1 reaxff.addmol.region {} zfs.spinspin 0 ams.vibrationalanalysis.displacement {} qe.electrons.convthr {} Pdb::pdbfile {} ams.numericaldifferentiation.strainstepsize 0.001 mopac.scf.maxiterations 2000 cosmors.solubility.octanol 0 band.softconfinement.radius {} polar.xc ALDA lfdft.so1 0.0 neb.climb 1 ord.aoresponse 0 lfdft.so2 0.0 save.coskf 0 adf.iqa.atomstodo {} ams.pesexploration.optimizer.method CG adf.qtaim.atomstodo {} reaxff.gcmc.nmctry 3000 qe.cpmd.cell_temp_freq 1 restraints,bytask,init {restraints,sumdifdist,+,n 0 restraints,wall,halfwidth 1.0 restraints,sumdifdist,-,n 0 restraints.yes 0 restraints,angle,n 0 restraints,dihedral,n 0 restraints,wall,height 100.0 restraints,wall 0 restraints,wall,show 1 restraints,wall,coord 0.0 restraints,wall,axisindex 3 restraints,distance,n 0} dftb.scc.unrestricted 0 solvation.charged.5_corr 0 adf.sopert.gscorr 1 dftb.occupation.strategy Auto band.tails.bas 1e-06 solvation.csmrsp 1 band.dos.file {} scf.nsmear 0 print.fragsfo 0 band.basis.core Large adf.mbpt.ntime {} ams.geometryoptimization.optimizelattice 0 xlsx.lengthunit Angstrom adf.extendedpopan 0 negf.eta {} print.fragrot 0 adf.print.somatrix 0 reaxff.method {Molecular Dynamics} excitation.ehighoccvirt {} Pdb::solventbox Sphere adf.gw.converge.homo 0.001 band.negf.alpha 1e-05 ams.gcmc.nonaccessiblevolume 0.0 hybrid.capping.option Fixed ams.neb.mol.final -1 adf.restart.noorb 0 adf.iqa.enabled 0 ams.irc.restart.redoforward 0 fqqm.fqregion {} qe.stress 0 vasp.ldautype 2 ams.neb.images 8 xc.lda.1_lda VWN adf.gw.selfconsistency G0W0 qe.verbose 0 ams.tregime {} band.newresponse.eshift 0.0 ams.thermo.pressure 1.0 ams.irc.coordinatetype Cartesian neb.opti 1 ams.vibrationalanalysis.modetracking.toleranceforresidual 0.0005 band.solvation.surf Delley band.bandstructure.enabled 0 constraints,dihedral,n 0 reaxff.restartfile {} allow.1_closeatoms 0 xc.model.tb-mbjefactor {} ams.geometryoptimization.method Auto adf.conceptualdft.domains.spacing 0.1 chain.file {} excitedgo.sing_grads {} cosmors.logp.ethoxyethane.water 0 dftb.properties.excitations.tddftb.lowest 10 band.solvationsm12.solv WATER vasp.sk1 0.0 dftb.properties.excitations.singleorbtrans.printlowest 10 band.atensor.enabled 0 dftb.kspace.symmetric.kinteg {} vasp.sk2 0.0 openbabel.forcefield UFF vasp.sk3 0.0 fqqm.enable 0 adf.hyperpol None Pdb::solventsize +6.0 dimqm.frequency 0 vasp.energycutoff 400.0 restart.selectfile { } xc.libxc {} qe.cpmd.ndega 0 band.bandstructure.energybelowfermi 10.0 neb.k 0.1 cosmors.solubility.file.nring {} linearscaling.2_epsfit {} qe.forces 0 solvation.charged.4omega {} band.convergence.electronictemperature 0.0 band.propertiesatnuclei.rhodefscf 0 ams.moleculardynamics.barostat.pressure {} band.nmr.enabled 0 constraints,sumdifdist,-,n 0 band.newresponsekspace.eta 1e-05 ams.neb.reoptimizeends 0 cpl.fc 1 xc.model.tb-mbjcfactor {} nmr.atoms {} linearscaling.hf_fit {} ams.normalmodes.displacements Cartesian cosmors.solubility.hexane 0 adf.cdft.initialmultipliers {} runscript.unlocked 1 ams.pesexploration.structurecomparison.indistinguishableatoms 1 adf.cdft.constraints {} mlpotential.showoutput 0 ams.pesexploration.structurecomparison.energydifference 0.01 dimqm.forcefield 0 acereaction.digressionfactor 4 ams.raman.lifetime 0.0 ams.moleculardynamics.replicaexchange.temperatures {} band.newresponse.nfreq,units cm-1 qe.cpmd.converge.ke {} ams.neb.skewness 1.0 xc.model.tb-mbjbfactor {} response.ebndtl 0.001 ams.neb.interpolateinternal 1 negf.leadright.x 8.0 ams.pregime {} ord.fitaoderiv 0 excitation.ehighocc {} scrf.step1 1.0 reaxff.tdamp1 100.0 scrf.step2 0.15 adf.occupations.optimizespin {} scrf.step3 {} band.effectivemass.numabove 1 reaxff.niter 40000 conformers.uff 1 magnetic.giao 0 solvation.method None qe.cpmd.ion_temp_freq 1 dftb.properties.excitations.singleorbtrans.filter.osmin {} band.gridbasedaim.enabled 0 reaxff.gcmc.iensmb μVT adf.etsnocv.rhokmin 0.01 adf.poltddft.irrep {} dftb.periodic.effectivemass.numabove 1 xc.model.tb-mbjafactor {} band.propertiesatnuclei.rhodeffit 0 band.xc.dfthalf.enabled 0 qe.bzstruct.enabled 0} 1,type MAIN descriptions {1 2}}

Hybrid
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