ADFinput version
2019.301079301

Number of atoms
0 37

Number of bonds
0 44

Atom data
0,0,1 -0.4485653757638745
0,0,2 -0.84907000469496
0,0,3 -1.706967900361178e-15
0,0,bondlist {0 1 2 43}
0,0,conns 10
0,0,element Ti
0,0,imagebondlist {}
0,0,no 0
0,0,property,AtomType Ti
0,0,property,Element Ti
0,0,property,Name Ti(1)
0,0,property,SurfaceRadius 1.992
0,0,property,showatom 1
0,1,1 -0.4485653757638745
0,1,2 -2.81416400469496
0,1,3 -1.706967900361178e-15
0,1,bondlist {3 4 43}
0,1,conns 4
0,1,element N
0,1,imagebondlist {}
0,1,no 1
0,1,property,AtomType N
0,1,property,Element N
0,1,property,Name N(2)
0,1,property,SurfaceRadius 1.608
0,1,property,showatom 1
0,10,1 2.362293624234125
0,10,2 0.24338999530504
0,10,3 -1.706967900361178e-15
0,10,bondlist {6 21 22}
0,10,conns 4
0,10,element C
0,10,imagebondlist {}
0,10,no 10
0,10,property,AtomType C
0,10,property,Element C
0,10,property,Name C(11)
0,10,property,SurfaceRadius 1.700
0,10,property,showatom 1
0,11,1 -3.259424375765875
0,11,2 -1.94153000469496
0,11,3 -1.706967900361178e-15
0,11,bondlist {9 23 24}
0,11,conns 4
0,11,element C
0,11,imagebondlist {}
0,11,no 11
0,11,property,AtomType C
0,11,property,Element C
0,11,property,Name C(12)
0,11,property,SurfaceRadius 1.700
0,11,property,showatom 1
0,12,1 -3.259424375765875
0,12,2 0.24338999530504
0,12,3 -1.706967900361178e-15
0,12,bondlist {10 25 26}
0,12,conns 4
0,12,element C
0,12,imagebondlist {}
0,12,no 12
0,12,property,AtomType C
0,12,property,Element C
0,12,property,Name C(13)
0,12,property,SurfaceRadius 1.700
0,12,property,showatom 1
0,13,1 0.2314556242361254
0,13,2 -5.03810200469496
0,13,3 -1.706967900361178e-15
0,13,bondlist {12 27 28}
0,13,conns 4
0,13,element C
0,13,imagebondlist {}
0,13,no 13
0,13,property,AtomType C
0,13,property,Element C
0,13,property,Name C(14)
0,13,property,SurfaceRadius 1.700
0,13,property,showatom 1
0,14,1 -1.128586375763875
0,14,2 -5.03810200469496
0,14,3 -1.706967900361178e-15
0,14,bondlist {14 28 29}
0,14,conns 4
0,14,element C
0,14,imagebondlist {}
0,14,no 14
0,14,property,AtomType C
0,14,property,Element C
0,14,property,Name C(15)
0,14,property,SurfaceRadius 1.700
0,14,property,showatom 1
0,15,1 0.2314556242361254
0,15,2 3.33996199530504
0,15,3 -1.706967900361178e-15
0,15,bondlist {16 30 31}
0,15,conns 4
0,15,element C
0,15,imagebondlist {}
0,15,no 15
0,15,property,AtomType C
0,15,property,Element C
0,15,property,Name C(16)
0,15,property,SurfaceRadius 1.700
0,15,property,showatom 1
0,16,1 -1.128586375763875
0,16,2 3.33996199530504
0,16,3 -1.706967900361178e-15
0,16,bondlist {18 31 32}
0,16,conns 4
0,16,element C
0,16,imagebondlist {}
0,16,no 16
0,16,property,AtomType C
0,16,property,Element C
0,16,property,Name C(17)
0,16,property,SurfaceRadius 1.700
0,16,property,showatom 1
0,17,1 3.740466624234125
0,17,2 -1.52909100469496
0,17,3 -1.706967900361178e-15
0,17,bondlist {20 33 34}
0,17,conns 4
0,17,element C
0,17,imagebondlist {}
0,17,no 17
0,17,property,AtomType C
0,17,property,Element C
0,17,property,Name C(18)
0,17,property,SurfaceRadius 1.700
0,17,property,showatom 1
0,18,1 3.740466624234125
0,18,2 -0.16904900469496
0,18,3 -1.706967900361178e-15
0,18,bondlist {22 34 35}
0,18,conns 4
0,18,element C
0,18,imagebondlist {}
0,18,no 18
0,18,property,AtomType C
0,18,property,Element C
0,18,property,Name C(19)
0,18,property,SurfaceRadius 1.700
0,18,property,showatom 1
0,19,1 -4.637597375765874
0,19,2 -1.52909100469496
0,19,3 -1.706967900361178e-15
0,19,bondlist {24 36 37}
0,19,conns 4
0,19,element C
0,19,imagebondlist {}
0,19,no 19
0,19,property,AtomType C
0,19,property,Element C
0,19,property,Name C(20)
0,19,property,SurfaceRadius 1.700
0,19,property,showatom 1
0,2,1 1.516528624234126
0,2,2 -0.84907000469496
0,2,3 -1.706967900361178e-15
0,2,bondlist {0 5 6}
0,2,conns 4
0,2,element N
0,2,imagebondlist {}
0,2,no 2
0,2,property,AtomType N
0,2,property,Element N
0,2,property,Name N(3)
0,2,property,SurfaceRadius 1.608
0,2,property,showatom 1
0,20,1 -4.637597375765874
0,20,2 -0.16904900469496
0,20,3 -1.706967900361178e-15
0,20,bondlist {26 37 38}
0,20,conns 4
0,20,element C
0,20,imagebondlist {}
0,20,no 20
0,20,property,AtomType C
0,20,property,Element C
0,20,property,Name C(21)
0,20,property,SurfaceRadius 1.700
0,20,property,showatom 1
0,21,1 1.963986624234125
0,21,2 -3.26162200469496
0,21,3 -1.706967900361178e-15
0,21,bondlist {11 19 39}
0,21,conns 4
0,21,element C
0,21,imagebondlist {}
0,21,no 21
0,21,property,AtomType C
0,21,property,Element C
0,21,property,Name C(22)
0,21,property,SurfaceRadius 1.700
0,21,property,showatom 1
0,22,1 -2.861117375765875
0,22,2 -3.26162200469496
0,22,3 -1.706967900361178e-15
0,22,bondlist {13 23 40}
0,22,conns 4
0,22,element C
0,22,imagebondlist {}
0,22,no 22
0,22,property,AtomType C
0,22,property,Element C
0,22,property,Name C(23)
0,22,property,SurfaceRadius 1.700
0,22,property,showatom 1
0,23,1 -2.861117375765875
0,23,2 1.56348199530504
0,23,3 -1.706967900361178e-15
0,23,bondlist {17 25 41}
0,23,conns 4
0,23,element C
0,23,imagebondlist {}
0,23,no 23
0,23,property,AtomType C
0,23,property,Element C
0,23,property,Name C(24)
0,23,property,SurfaceRadius 1.700
0,23,property,showatom 1
0,24,1 1.963986624234125
0,24,2 1.56348199530504
0,24,3 -1.706967900361178e-15
0,24,bondlist {15 21 42}
0,24,conns 4
0,24,element C
0,24,imagebondlist {}
0,24,no 24
0,24,property,AtomType C
0,24,property,Element C
0,24,property,Name C(25)
0,24,property,SurfaceRadius 1.700
0,24,property,showatom 1
0,25,1 0.9136596242341255
0,25,2 -5.88112000469496
0,25,3 -1.706967900361178e-15
0,25,bondlist 27
0,25,conns 1
0,25,element H
0,25,imagebondlist {}
0,25,no 25
0,25,property,AtomType H
0,25,property,Element H
0,25,property,Name H(26)
0,25,property,SurfaceRadius 1.350
0,25,property,showatom 1
0,26,1 -1.810790375765875
0,26,2 -5.88112000469496
0,26,3 -1.706967900361178e-15
0,26,bondlist 29
0,26,conns 1
0,26,element H
0,26,imagebondlist {}
0,26,no 26
0,26,property,AtomType H
0,26,property,Element H
0,26,property,Name H(27)
0,26,property,SurfaceRadius 1.350
0,26,property,showatom 1
0,27,1 0.9136596242341255
0,27,2 4.18297999530504
0,27,3 -1.706967900361178e-15
0,27,bondlist 30
0,27,conns 1
0,27,element H
0,27,imagebondlist {}
0,27,no 27
0,27,property,AtomType H
0,27,property,Element H
0,27,property,Name H(28)
0,27,property,SurfaceRadius 1.350
0,27,property,showatom 1
0,28,1 -1.810790375765875
0,28,2 4.18297999530504
0,28,3 -1.706967900361178e-15
0,28,bondlist 32
0,28,conns 1
0,28,element H
0,28,imagebondlist {}
0,28,no 28
0,28,property,AtomType H
0,28,property,Element H
0,28,property,Name H(29)
0,28,property,SurfaceRadius 1.350
0,28,property,showatom 1
0,29,1 4.583484624234126
0,29,2 -2.21129500469496
0,29,3 -1.706967900361178e-15
0,29,bondlist 33
0,29,conns 1
0,29,element H
0,29,imagebondlist {}
0,29,no 29
0,29,property,AtomType H
0,29,property,Element H
0,29,property,Name H(30)
0,29,property,SurfaceRadius 1.350
0,29,property,showatom 1
0,3,1 -0.4485653757638745
0,3,2 1.11602399530504
0,3,3 -1.706967900361178e-15
0,3,bondlist {1 7 8}
0,3,conns 4
0,3,element N
0,3,imagebondlist {}
0,3,no 3
0,3,property,AtomType N
0,3,property,Element N
0,3,property,Name N(4)
0,3,property,SurfaceRadius 1.608
0,3,property,showatom 1
0,30,1 4.583484624234126
0,30,2 0.5131549953050401
0,30,3 -1.706967900361178e-15
0,30,bondlist 35
0,30,conns 1
0,30,element H
0,30,imagebondlist {}
0,30,no 30
0,30,property,AtomType H
0,30,property,Element H
0,30,property,Name H(31)
0,30,property,SurfaceRadius 1.350
0,30,property,showatom 1
0,31,1 -5.480615375765875
0,31,2 -2.21129500469496
0,31,3 -1.706967900361178e-15
0,31,bondlist 36
0,31,conns 1
0,31,element H
0,31,imagebondlist {}
0,31,no 31
0,31,property,AtomType H
0,31,property,Element H
0,31,property,Name H(32)
0,31,property,SurfaceRadius 1.350
0,31,property,showatom 1
0,32,1 -5.480615375765875
0,32,2 0.5131549953050401
0,32,3 -1.706967900361178e-15
0,32,bondlist 38
0,32,conns 1
0,32,element H
0,32,imagebondlist {}
0,32,no 32
0,32,property,AtomType H
0,32,property,Element H
0,32,property,Name H(33)
0,32,property,SurfaceRadius 1.350
0,32,property,showatom 1
0,33,1 2.732930624234125
0,33,2 -4.03056600469496
0,33,3 -1.706967900361178e-15
0,33,bondlist 39
0,33,conns 1
0,33,element H
0,33,imagebondlist {}
0,33,no 33
0,33,property,AtomType H
0,33,property,Element H
0,33,property,Name H(34)
0,33,property,SurfaceRadius 1.350
0,33,property,showatom 1
0,34,1 -3.630061375765875
0,34,2 -4.03056600469496
0,34,3 -1.706967900361178e-15
0,34,bondlist 40
0,34,conns 1
0,34,element H
0,34,imagebondlist {}
0,34,no 34
0,34,property,AtomType H
0,34,property,Element H
0,34,property,Name H(35)
0,34,property,SurfaceRadius 1.350
0,34,property,showatom 1
0,35,1 -3.630061375765875
0,35,2 2.33242599530504
0,35,3 -1.706967900361178e-15
0,35,bondlist 41
0,35,conns 1
0,35,element H
0,35,imagebondlist {}
0,35,no 35
0,35,property,AtomType H
0,35,property,Element H
0,35,property,Name H(36)
0,35,property,SurfaceRadius 1.350
0,35,property,showatom 1
0,36,1 2.732930624234125
0,36,2 2.33242599530504
0,36,3 -1.706967900361178e-15
0,36,bondlist 42
0,36,conns 1
0,36,element H
0,36,imagebondlist {}
0,36,no 36
0,36,property,AtomType H
0,36,property,Element H
0,36,property,Name H(37)
0,36,property,SurfaceRadius 1.350
0,36,property,showatom 1
0,4,1 -2.413659375765874
0,4,2 -0.84907000469496
0,4,3 -1.706967900361178e-15
0,4,bondlist {2 9 10}
0,4,conns 4
0,4,element N
0,4,imagebondlist {}
0,4,no 4
0,4,property,AtomType N
0,4,property,Element N
0,4,property,Name N(5)
0,4,property,SurfaceRadius 1.608
0,4,property,showatom 1
0,5,1 0.6438946242341255
0,5,2 -3.65992900469496
0,5,3 -1.706967900361178e-15
0,5,bondlist {3 11 12}
0,5,conns 4
0,5,element C
0,5,imagebondlist {}
0,5,no 5
0,5,property,AtomType C
0,5,property,Element C
0,5,property,Name C(6)
0,5,property,SurfaceRadius 1.700
0,5,property,showatom 1
0,6,1 -1.541025375763875
0,6,2 -3.65992900469496
0,6,3 -1.706967900361178e-15
0,6,bondlist {4 13 14}
0,6,conns 4
0,6,element C
0,6,imagebondlist {}
0,6,no 6
0,6,property,AtomType C
0,6,property,Element C
0,6,property,Name C(7)
0,6,property,SurfaceRadius 1.700
0,6,property,showatom 1
0,7,1 0.6438946242341255
0,7,2 1.96178899530504
0,7,3 -1.706967900361178e-15
0,7,bondlist {7 15 16}
0,7,conns 4
0,7,element C
0,7,imagebondlist {}
0,7,no 7
0,7,property,AtomType C
0,7,property,Element C
0,7,property,Name C(8)
0,7,property,SurfaceRadius 1.700
0,7,property,showatom 1
0,8,1 -1.541025375763875
0,8,2 1.96178899530504
0,8,3 -1.706967900361178e-15
0,8,bondlist {8 17 18}
0,8,conns 4
0,8,element C
0,8,imagebondlist {}
0,8,no 8
0,8,property,AtomType C
0,8,property,Element C
0,8,property,Name C(9)
0,8,property,SurfaceRadius 1.700
0,8,property,showatom 1
0,9,1 2.362293624234125
0,9,2 -1.94153000469496
0,9,3 -1.706967900361178e-15
0,9,bondlist {5 19 20}
0,9,conns 4
0,9,element C
0,9,imagebondlist {}
0,9,no 9
0,9,property,AtomType C
0,9,property,Element C
0,9,property,Name C(10)
0,9,property,SurfaceRadius 1.700
0,9,property,showatom 1
0,atom-properties {AtomType Element Name SurfaceRadius showatom}
0,property-max,SurfaceRadius 1.992
0,property-max,showatom 1
0,property-min,SurfaceRadius 1.350
0,property-min,showatom 1
DUMMYELEMENT {}
DYMMYELEMENT {}

Bond data
0,0,1 0
0,0,2 2
0,0,no 0
0,0,order 1.0
0,1,1 0
0,1,2 3
0,1,no 1
0,1,order 1.0
0,10,1 4
0,10,2 12
0,10,no 10
0,10,order 1.0
0,11,1 5
0,11,2 21
0,11,no 11
0,11,order 1.5
0,12,1 5
0,12,2 13
0,12,no 12
0,12,order 1.0
0,13,1 6
0,13,2 22
0,13,no 13
0,13,order 1.5
0,14,1 6
0,14,2 14
0,14,no 14
0,14,order 1.0
0,15,1 7
0,15,2 24
0,15,no 15
0,15,order 1.5
0,16,1 7
0,16,2 15
0,16,no 16
0,16,order 1.0
0,17,1 8
0,17,2 23
0,17,no 17
0,17,order 1.5
0,18,1 8
0,18,2 16
0,18,no 18
0,18,order 1.0
0,19,1 9
0,19,2 21
0,19,no 19
0,19,order 1.5
0,2,1 0
0,2,2 4
0,2,no 2
0,2,order 1.0
0,20,1 9
0,20,2 17
0,20,no 20
0,20,order 1.0
0,21,1 10
0,21,2 24
0,21,no 21
0,21,order 1.5
0,22,1 10
0,22,2 18
0,22,no 22
0,22,order 1.0
0,23,1 11
0,23,2 22
0,23,no 23
0,23,order 1.5
0,24,1 11
0,24,2 19
0,24,no 24
0,24,order 1.0
0,25,1 12
0,25,2 23
0,25,no 25
0,25,order 1.5
0,26,1 12
0,26,2 20
0,26,no 26
0,26,order 1.0
0,27,1 13
0,27,2 25
0,27,no 27
0,27,order 1.0
0,28,1 13
0,28,2 14
0,28,no 28
0,28,order 2.0
0,29,1 14
0,29,2 26
0,29,no 29
0,29,order 1.0
0,3,1 1
0,3,2 5
0,3,no 3
0,3,order 1.0
0,30,1 15
0,30,2 27
0,30,no 30
0,30,order 1.0
0,31,1 15
0,31,2 16
0,31,no 31
0,31,order 2.0
0,32,1 16
0,32,2 28
0,32,no 32
0,32,order 1.0
0,33,1 17
0,33,2 29
0,33,no 33
0,33,order 1.0
0,34,1 17
0,34,2 18
0,34,no 34
0,34,order 2.0
0,35,1 18
0,35,2 30
0,35,no 35
0,35,order 1.0
0,36,1 19
0,36,2 31
0,36,no 36
0,36,order 1.0
0,37,1 19
0,37,2 20
0,37,no 37
0,37,order 2.0
0,38,1 20
0,38,2 32
0,38,no 38
0,38,order 1.0
0,39,1 21
0,39,2 33
0,39,no 39
0,39,order 1.0
0,4,1 1
0,4,2 6
0,4,no 4
0,4,order 1.0
0,40,1 22
0,40,2 34
0,40,no 40
0,40,order 1.0
0,41,1 23
0,41,2 35
0,41,no 41
0,41,order 1.0
0,42,1 24
0,42,2 36
0,42,no 42
0,42,order 1.0
0,43,1 0
0,43,2 1
0,43,no 43
0,43,order 1.0
0,5,1 2
0,5,2 9
0,5,no 5
0,5,order 1.0
0,6,1 2
0,6,2 10
0,6,no 6
0,6,order 1.0
0,7,1 3
0,7,2 7
0,7,no 7
0,7,order 1.0
0,8,1 3
0,8,2 8
0,8,no 8
0,8,order 1.0
0,9,1 4
0,9,2 11
0,9,no 9
0,9,order 1.0
0,bond-properties {}
DUMMYELEMENT {}

Number of atomIDs
0 37

Number of bondIDs
0 44

Atom IDs
0,0 0
0,1 1
0,10 10
0,11 11
0,12 12
0,13 13
0,14 14
0,15 15
0,16 16
0,17 17
0,18 18
0,19 19
0,2 2
0,20 20
0,21 21
0,22 22
0,23 23
0,24 24
0,25 25
0,26 26
0,27 27
0,28 28
0,29 29
0,3 3
0,30 30
0,31 31
0,32 32
0,33 33
0,34 34
0,35 35
0,36 36
0,4 4
0,5 5
0,6 6
0,7 7
0,8 8
0,9 9
DUMMYELEMENT {}

Bond IDs
0,0 0
0,1 1
0,10 10
0,11 11
0,12 12
0,13 13
0,14 14
0,15 15
0,16 16
0,17 17
0,18 18
0,19 19
0,2 2
0,20 20
0,21 21
0,22 22
0,23 23
0,24 24
0,25 25
0,26 26
0,27 27
0,28 28
0,29 29
0,3 3
0,30 30
0,31 31
0,32 32
0,33 33
0,34 34
0,35 35
0,36 36
0,37 37
0,38 38
0,39 39
0,4 4
0,40 40
0,41 41
0,42 42
0,43 43
0,5 5
0,6 6
0,7 7
0,8 8
0,9 9
DUMMYELEMENT {}

Solvent method
0 Allinger

Lattice data
0,1,1 25.0
0,1,2 0.0
0,1,3 0.0
0,2,1 0.0
0,2,2 25.0
0,2,3 0.0
0,3,1 0.0
0,3,2 0.0
0,3,3 25.0
0,n 0

UserLattice
0 0

Me
0

Dialog values
3drism.solvent None
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.adddiffusefit 0
adf.allpoints 0
adf.aomat2file 0
adf.aromaticity 0
adf.aromaticity.maxring {}
adf.cdft.constraints {}
adf.cdft.constraintype Charge
adf.cdft.gst21 {}
adf.cdft.initialmultipliers {}
adf.cdft.maxiter 200
adf.cdft.metric 0
adf.cdft.poptype YukawaLike
adf.cdft.stepsize 0.5
adf.cdft.threshold 1.0e-10
adf.cm5 0
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.esr.enabled 0
adf.etsnocv.ekmin 2.0
adf.etsnocv.enabled 0
adf.etsnocv.enocv 0.05
adf.etsnocv.rhokmin 1.0E-2
adf.etsnocv.type None
adf.excitations.fullkernel 0
adf.extendedpopan 0
adf.forcealda 0
adf.fragmetaggatoten 0
adf.frame.modstartpot {}
adf.frame.spinocc {}
adf.fullfock 0
adf.gpu 1
adf.gradient 0
adf.gui.integration Auto
adf.hartreefock 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.lifetime {}
adf.iqa.atomstodo {}
adf.iqa.enabled 0
adf.iqa.print Normal
adf.metagga 0
adf.modifystartpotential.ids {}
adf.mp2.fitsetquality Auto
adf.mp2.formalism Auto
adf.mp2.nlaplace 9
adf.nobeckegrid 0
adf.nuclearmodel {Point Charge}
adf.occinfofile {}
adf.occupations.optimizespin {}
adf.occupations.optimizespinrounded 1
adf.poltddft.cutoff 4.0
adf.poltddft.enabled 0
adf.poltddft.frqbeg {}
adf.poltddft.frqend {}
adf.poltddft.irrep {}
adf.poltddft.kgrid.evgrid {}
adf.poltddft.kgrid.ngrid {}
adf.poltddft.lambda 1.0
adf.poltddft.lifetime 0.1
adf.poltddft.nfreq {}
adf.poltddft.velocity 0
adf.print.etslowdin 0
adf.print.etsnocv 0
adf.print.nocvhirshfeld 0
adf.print.somatrix 0
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.relativistic.formalism ZORA
adf.relativistic.level None
adf.rihartreefock.dependencythreshold 0.001
adf.rihartreefock.fitsetquality Auto
adf.rihartreefock.quality Auto
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.mixing 0.2
adf.scf.oldscf 0
adf.sftddft 0
adf.stofit 0
adf.symmetry.n 2
adf.symmetry.symbol AUTO
adf.symmetry.tolerance {}
adf.tda 0
adf.thermo.nt 0
adf.thermo.p 1.0
adf.thermo.tmax 298.15
adf.thermo.tmin 298.15
adf.title {*** (NO TITLE) ***}
adf.totalenergy 0
adf.transferintegrals 0
adf.unrestricted 0
adf.usespcode 0
adf.vcd 0
adf.vectorlength {}
adf.xes.allxesmoments 0
adf.xes.allxesquadrupole 0
adf.xes.corehole {}
adf.xes.enabled 0
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 1.0e-4
ams.elastictensor.parallel.ncorespergroup {}
ams.elastictensor.parallel.ngroups {}
ams.elastictensor.parallel.nnodespergroup {}
ams.elastictensor.strainstepsize 0.001
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.externalstress.stresstensorvoigt {}
ams.engineaddons.externalstress.updatereferencecell 0
ams.engineaddons.pressure 0.0
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.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.molecule {}
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 1.0e-5
ams.geometryoptimization.convergence.gradients 1.0e-3
ams.geometryoptimization.convergence.step 1.0e-3
ams.geometryoptimization.convergence.stressenergyperatom 5.0e-4
ams.geometryoptimization.coordinatetype Auto
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.rejectenergyincrease 0
ams.geometryoptimization.fire.strainmass 0.5
ams.geometryoptimization.hessianfree.step.maxcartesianstep 0.05
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.quasi-newton.maxgdiisvectors 0
ams.geometryoptimization.quasi-newton.step.trustradius {}
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 1.0e-3
ams.irc.convergence.step 1.0e-3
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.loadsystem {}
ams.log {}
ams.moleculardynamics.addmolecules {}
ams.moleculardynamics.barostat.bulkmodulus 2.2e9
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.bondordercutoff 0.5
ams.moleculardynamics.calcpressure 0
ams.moleculardynamics.checkpoint.frequency 1000
ams.moleculardynamics.cvhd {}
ams.moleculardynamics.heatexchange {}
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.prd.bondchange {}
ams.moleculardynamics.prd.correlatedsteps 100
ams.moleculardynamics.prd.dephasingsteps 100
ams.moleculardynamics.prd.molcount {}
ams.moleculardynamics.prd.nreplicas 1
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.removemolecules {}
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.thermostat {}
ams.moleculardynamics.timestep 0.25
ams.moleculardynamics.trajectory.samplingfreq 100
ams.moleculardynamics.trajectory.tprofilegridpoints 0
ams.neb.climbing 1
ams.neb.climbingthreshold 0.0
ams.neb.images 8
ams.neb.interpolateinternal 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.restart {}
ams.neb.spring 1.0
ams.normalmodes.freqrange {-1.0e7 10.0}
ams.normalmodes.scanmodes 0
ams.normalmodes.usesymmetry 1
ams.numericaldifferentiation.nuclearstepsize 0.005
ams.numericaldifferentiation.parallel.ncorespergroup {}
ams.numericaldifferentiation.parallel.ngroups {}
ams.numericaldifferentiation.parallel.nnodespergroup {}
ams.numericaldifferentiation.strainstepsize 0.001
ams.numericaldifferentiation.usesymmetry 1
ams.numericalphonons.automaticbzpath 1
ams.numericalphonons.bzpath.path {}
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.numericalphonons.usesymmetry 1
ams.pespointcharacter.displacement 0.04
ams.pespointcharacter.numberofmodes 2
ams.pespointcharacter.tolerance 0.02
ams.pregime {}
ams.print.timers None
ams.properties.bondorders 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.selectedatomsforhessian {}
ams.properties.stresstensor 0
ams.rngseed {}
ams.scmmatrix.distributedmatrix.colblocksize 64
ams.scmmatrix.distributedmatrix.rowblocksize 64
ams.scmmatrix.type Elpa
ams.symmetry.tolerance 1.0e-7
ams.system.bondorders 1
ams.system.charge 0.0
ams.task {Single Point}
ams.thermo.pressure 1.0
ams.thermo.temperatures 298.15
ams.thermo.temperatures.max 298.15
ams.thermo.temperatures.min 298.15
ams.thermo.temperatures.nvals 1
ams.transitionstatesearch.modetofollow 1
ams.tregime {}
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 UFF
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 {}
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 4.5e-4
ams.vibrationalanalysis.resonanceraman.ramanorder 2
ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0
ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0
ams.vibrationalanalysis.type {}
ams.vibrationalanalysis.vstrestartfile {}
analyticalfreq.max_cpks_iterations {}
aoresponse.vroa 0
band.aimcriticalpoints.enabled 0
band.aimcriticalpoints.eqvpointstol 0.27
band.aimcriticalpoints.gridpadding 0.7
band.aimcriticalpoints.gridspacing 0.5
band.allow {}
band.atensor.enabled 0
band.atomtype {}
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.folder {}
band.beckegrid.radialgridboost 1.0
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.bfield.unit tesla
band.bzpath.path {}
band.comment {}
band.convergence.criterion {}
band.convergence.degenerate default
band.convergence.electronictemperature 0.0
band.convergence.initialdensity rho
band.convergence.lessdegenerate 0
band.convergence.nodegenerate 0
band.convergence.spinflip {}
band.convergence.startwithmaxspin 1
band.cpvector 128
band.densityplot {}
band.dependency.basis 1e-08
band.dependency.core 0.98
band.dependency.corevalence 1e-05
band.dependency.fit 5e-06
band.dfthalf.atoms {}
band.diis.adaptable 1
band.diis.chuge 20.0
band.diis.clarge 20.0
band.diis.condition 1000000.0
band.diis.dimix 0.2
band.diis.ncycledamp 1
band.diis.nvctrx 20
band.diis.variant DIIS
band.dos.calcpopulationanalysis 1
band.dos.deltae 0.005
band.dos.enabled 0
band.dos.energies {}
band.dos.file {}
band.dos.integratedeltae 1
band.dos.max {}
band.dos.min {}
band.dos.storecoopperbaspair 0
band.dosbas {}
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.efield.ez 0.0
band.efield.unit Volt/Angstrom
band.eigthreshold 0.01
band.electronhole.bandindex {}
band.electronhole.spinindex {}
band.embeddingpotential.filename { }
band.embeddingpotential.potentialname { }
band.enforcedspinpolarization {}
band.esr.enabled 0
band.fermi.delta 0.0001
band.fermi.eps 1.0e-10
band.fermi.maxtry 15
band.formfactors 2
band.fuzzypotential {}
band.grid.extendx 0.0
band.grid.extendy 0.0
band.grid.extendz 0.0
band.grid.filename { }
band.grid.type coarse
band.grid.userdefined {}
band.gridbasedaim.enabled 0
band.gridbasedaim.iterations 40
band.gridbasedaim.smalldensity 1e-06
band.gridbasedaim.usestartdensity 0
band.grosspopulations {}
band.gui.integration Auto
band.kgrpx 5
band.kspace.quality Auto
band.kspace.regular.numberofpoints {}
band.kspace.symmetric.kinteg {}
band.kspace.type Regular
band.ldos.deltaneg 0.0001
band.ldos.deltapos 0.0001
band.ldos.shift 0.0
band.molecularnmr.enabled 0
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.alignchargetol 0.1
band.negf.alpha 1e-05
band.negf.applyshift1 1
band.negf.autocontour 1
band.negf.boundoccupationmethod 1
band.negf.cdiis 0
band.negf.checkoverlaptol 0.01
band.negf.decontourint -1.0
band.negf.deltaphi0 0.0
band.negf.deltaphi1 0.0
band.negf.derealaxisint -1.0
band.negf.ignoreouterlayer 1
band.negf.kt 0.001
band.negf.noneqdensitymethod 1
band.negf.sc {Not self consistent}
band.negf.ycontourint 0.3
band.negf.yrealaxisint 1e-05
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 3.0
band.newresponse.freqlow 1.0
band.newresponse.nfreq 5
band.newresponsekspace.eta 1e-05
band.newresponsekspace.subsimp 3
band.newresponsescf.coapproach 1
band.newresponsescf.coapproachboost 0
band.newresponsescf.criterion 0.001
band.newresponsescf.diis 1
band.newresponsescf.lowfreqalgo 1
band.newresponsescf.mixing 0.2
band.newresponsescf.ncycle 20
band.nmr.correction_r 1
band.nmr.enabled 0
band.nmr.ms0 0.01
band.nmr.nmratom 0
band.nmr.numeric 0
band.nmr.original 0
band.nmr.print_jp Auto
band.nmr.supercell 1
band.nmr.test Auto
band.nmr.test_e Auto
band.nmr.test_s Auto
band.nmr.usesharedmemory 1
band.nocvdrhoplot {}
band.nocvorbitalplot {}
band.nuclearmodel {Point Charge}
band.nuelstat 50
band.nvelstat 80
band.occupations {}
band.oldresponse.berger2015 0
band.oldresponse.cnt Auto
band.oldresponse.ebndtl 0.001
band.oldresponse.enabled 1
band.oldresponse.isz 0
band.oldresponse.iyxc 0
band.oldresponse.newvk Auto
band.oldresponse.qv Auto
band.oldresponse.static Auto
band.orbitalplot {}
band.overlappopulations {}
band.pedanocv.eigvalthresh 0.001
band.pedanocv.enabled 0
band.periodicsolvation.nstar 4
band.periodicsolvation.removepointswithnegativez 0
band.periodicsolvation.symmetrizesurfacepoints 1
band.popthreshold 0.01
band.potentialnoise 0.0001
band.print {}
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.radialdefaults.nr 3000
band.radialdefaults.rmax 100.0
band.radialdefaults.rmin 1e-06
band.relativity.level None
band.response.kernel ALDA
band.response.method None
band.responseinduceddensityplot {}
band.restart.densityplot 0
band.restart.file {}
band.restart.nocvdrhoplot 0
band.restart.nocvorbitalplot 0
band.restart.orbitalplot 0
band.restart.responseinduceddensityplot 0
band.restart.scf 0
band.restart.usedensitymatrix 0
band.rihartreefock.dependencythreshold 0.001
band.rihartreefock.fitsetquality Normal
band.rihartreefock.quality Normal
band.scf.eigenstates Auto
band.scf.iterations 300
band.scf.method DIIS
band.scf.mixing 0.075
band.scf.pmatrix Auto
band.scf.rate 0.99
band.scf.vsplit 0.05
band.screening.cutoff {}
band.screening.dmadel {}
band.screening.nodirectionalscreening Auto
band.screening.rcelx {}
band.screening.rmadel {}
band.selectedatoms {}
band.skip {}
band.softconfinement.delta {}
band.softconfinement.quality Auto
band.softconfinement.radius {}
band.solvation.charge.conv 1.0E-8
band.solvation.charge.corr 1
band.solvation.charge.iter 1000
band.solvation.charge.method CONJ
band.solvation.cvec EXACT
band.solvation.enabled 0
band.solvation.radii {}
band.solvation.scf VAR
band.solvation.solvent.del {}
band.solvation.solvent.emp {}
band.solvation.solvent.eps {}
band.solvation.solvent.name Water
band.solvation.solvent.rad {}
band.solvation.surf Delley
band.solvationsm12.acid 0.8200
band.solvationsm12.aro 0.0
band.solvationsm12.base 0.3500
band.solvationsm12.bornc 3.70
band.solvationsm12.bornradiusconfig.maxcelldistance 30.0
band.solvationsm12.bornradiusconfig.pointsperbohr 10
band.solvationsm12.bornradiusconfig.uselegendregrid 1
band.solvationsm12.chgal 2.474
band.solvationsm12.cust {}
band.solvationsm12.debug {}
band.solvationsm12.enabled 0
band.solvationsm12.eps 78.360
band.solvationsm12.halo 0.0
band.solvationsm12.kappa 0.0
band.solvationsm12.postscf 0
band.solvationsm12.printsm12 0
band.solvationsm12.radsolv 0.4
band.solvationsm12.ref 1.3328
band.solvationsm12.solv WATER
band.solvationsm12.tens 103.62
band.solvationsm12.topologicalextrapolation.firstcell 5
band.solvationsm12.topologicalextrapolation.lastcell 10
band.solvationsm12.topologicalextrapolation.order 3
band.stopafter BAND
band.storehamasmol 0
band.storehamiltonian Auto
band.storehamiltonian2 0
band.strainderivatives.analytical Auto
band.strainderivatives.analyticalelectrostatic 0
band.strainderivatives.analyticalkinetic 0
band.strainderivatives.analyticalpulay 0
band.strainderivatives.analyticalxc 0
band.strainderivatives.atomradiuslsg 0.0
band.strainderivatives.cellpartitiondelta 4.0
band.strainderivatives.cellpartitioninterpolationcubic 0
band.strainderivatives.cellpartitioninterpolationmesh 100
band.strainderivatives.cellpartitionversion 2
band.strainderivatives.celltopoorder 20
band.strainderivatives.centralizenaturallsg 0
band.strainderivatives.coreorthoption 2
band.strainderivatives.fitrho0numintextral 0
band.strainderivatives.fitrho0numintextrarad 0
band.strainderivatives.fitrho0prune 1
band.strainderivatives.interpolatecellpartition 0
band.strainderivatives.kinviadagger 0
band.strainderivatives.lmaxmultipoleexpansion 4
band.strainderivatives.naiveelstat 0
band.strainderivatives.numericaldefdef 1
band.strainderivatives.numericaldefdeflong 0
band.strainderivatives.numintextral 0
band.strainderivatives.numintextrarad 0
band.strainderivatives.pairgridlowerangularorder 5
band.strainderivatives.pairgridradpointsincrease 0
band.strainderivatives.partitionfunctiontol 1e-08
band.strainderivatives.prunelatticesummedgrid 1
band.strainderivatives.reduceaccuracylsg 0
band.strainderivatives.renormalizechargefitrho0 0
band.strainderivatives.shiftmultipoleorigin 1
band.strainderivatives.simplelatticesummedgrid 0
band.strainderivatives.skipinlgwsmodule 1
band.strainderivatives.subtractatomicxc 0
band.strainderivatives.usesymmetry 0
band.strainderivatives.usevstrainderrho 0
band.subsymmetry {}
band.tails.bas 1e-06
band.title {}
band.unrestricted 0
band.unrestrictedonlyreference 0
band.unrestrictedreference 0
band.unrestrictedstartup 0
band.useinversionsymmetryinreciprocalspace 1
band.usesymmetry 1
band.xc.dfthalf.enabled 0
band.xc.dfthalf.prepare 0
band.xc.dfthalf.selfconsistent 1
band.zlmfit.allowboost 1
band.zlmfit.densitythreshold 1e-07
band.zlmfit.fgaussianw 1.0
band.zlmfit.fgridspacing {}
band.zlmfit.firsttopocell 5
band.zlmfit.fkspacecutoff {}
band.zlmfit.lasttopocell 10
band.zlmfit.lmargin 4
band.zlmfit.numstarspartitionfun 5
band.zlmfit.ordertopotrick 3
band.zlmfit.partitionfunthreshold 0.0
band.zlmfit.quality Auto
basis,C {}
basis,H {}
basis,N {}
basis,Ti {}
basis.createoutput 0
basiscacheid {}
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}
charge.0_netq 0
charge.1_abeta 0
conformers.fixchiral 1
conformers.n 600
conformers.rms 0.2
conformers.rmsopt 0.1
conformers.uff 1
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 SCC-DFTB
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.demax {}
dftb.properties.excitations.singleorbtrans.filter.demin {}
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.davidsonconfig.safetymargin 4
dftb.properties.excitations.tddftb.davidsonconfig.tolerance 1.0e-9
dftb.properties.excitations.tddftb.diagonalization Auto
dftb.properties.excitations.tddftb.lowest 10
dftb.properties.excitations.tddftb.print {}
dftb.properties.excitations.tddftb.scalekernel 1.0
dftb.properties.excitations.tddftb.upto {}
dftb.properties.excitations.tddftbgradients.eigenfollow 0
dftb.properties.excitations.tddftbgradients.excitation {}
dftb.properties.nboinput 0
dftb.properties.vcd 0
dftb.quality Normal
dftb.resourcesdir {}
dftb.runtype {Geometry Optimization}
dftb.scc.adaptivemixing 1
dftb.scc.converge.charge 1.0e-8
dftb.scc.hxdamping Auto
dftb.scc.iterations 500
dftb.scc.mixing 0.15
dftb.scc.ndiis 20
dftb.scc.orbitaldependent Auto
dftb.scc.unrestricted 0
dftb.showoutput 0
dftb.solvation.gsolvstate Gas1MSolvent1M
dftb.solvation.solvent None
dftb.solvation.surfacegrid 230
dftb.solvation.temperature 298.15
dftb.solvation.usegsasa 1
dftb.storematrices 0
dftb.technical.analyticalstresstensor 1
dftb.technical.ewaldsummation.cellrangefactor 2.0
dftb.technical.ewaldsummation.enabled 1
dftb.technical.ewaldsummation.tolerance 1.0e-10
dftb.technical.matricesviafullmaxsize 2047
dftb.technical.parallel.ncorespergroup {}
dftb.technical.parallel.ngroups {}
dftb.technical.parallel.nnodespergroup {}
dftb.technical.reusekspaceconfig 1
dftb.technical.screening.dmadel {}
dftb.technical.screening.rmadel {}
dftb.technical.usegeneralizeddiagonalization 1
dftb.unlocked 1
dftb.unpairedelectrons 0
dftb.xtbconfig.slaterradialthreshold 1.0e-5
dftb.xtbconfig.usexbterm 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 {}
efield.0_+ex 0.0
efield.0_+ey 0.0
efield.0_+ez 0.0
esrga None
exactdensity.xcpot Fitted
excitation.cd 0
excitation.descriptors 0
excitation.diagmethod Davidson
excitation.ehighocc {}
excitation.ehighoccvirt {}
excitation.ehighvirt {}
excitation.elowocc {}
excitation.elowoccvirt {}
excitation.elowvirt {}
excitation.lowest {}
excitation.nto 1
excitation.oscstrength {}
excitation.sfoanalysis 0
excitation.type None
excitation.velocity 0
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
fragments 0
fragments.checkcharges 1
fukui.charge 1.0
fukui.minus 0
fukui.plus 0
ge.geometry.optimizelattice 0
general.0basistype DZ
general.0coretype Large
general.fittype Auto
geometry.0runtype {Single Point}
geometry.0smooth None
geometry.branch AUTO
geometry.branch.used New
geometry.constraints.convergence FullConverge
geometry.converge.1e {}
geometry.converge.2grad {}
geometry.converge.3rad {}
geometry.converge.4angle {}
geometry.converge.step {}
geometry.frequencies.0allowed 0
geometry.frequencies.0symm 0
geometry.frequencies.1numdif 2
geometry.frequencies.2disrad {}
geometry.frequencies.3disang {}
geometry.frequencies.partialhessian {}
geometry.frequencies.ramanrange 0
geometry.frequencies.ramanrangeHigh 10000
geometry.frequencies.ramanrangeLow 0
geometry.frequencies.scan 1
geometry.frequencies.scanHigh 0
geometry.frequencies.scanLow -1000
geometry.frequencies.sd Yes
geometry.gdiis.firstcycle {}
geometry.gdiis.nvectorx {}
geometry.hessianfile {}
geometry.hessupd.1_hessupd AUTO
geometry.inithess {}
geometry.irc.1_forward 1
geometry.irc.2_backward 1
geometry.irc.3n {}
geometry.irc.4step {}
geometry.irc.5start HESS
geometry.irc.6_startn 1
geometry.irc.7stepmin {}
geometry.irc.8stepmax {}
geometry.iterations.1_niter {}
geometry.iterations.2_niter2 {}
geometry.iterations.dynamictrustradius 0
geometry.iterations.trustradius {}
geometry.lineartransit.1_npoints {}
geometry.ntransit 0
geometry.opt.freq 0
geometry.optim Delocalized
geometry.step.1rad {}
geometry.step.2ang {}
geometry.transitionstate.1mode 1
geometry.ts.freq 0
gzip.tape21 0
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 {}
irc.singlepointjobs 0
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
lt.singlepointjobs 0
ltcoords,cmat,n 0
ltcoords,zmat,n 0
ltold.singlepointjobs 0
magnetic.accel 1
magnetic.calculate None
magnetic.conv {}
magnetic.cyc 1
magnetic.fitaoderiv 0
magnetic.frqbeg {}
magnetic.frqend {}
magnetic.giao 0
magnetic.lifetime {}
magnetic.nfreq {}
magnetic.niter {}
magnetic.old 0
magnetic.xc ALDA
main.0_template {ADF_Single Point}
mbh.blocks {}
mcd.ab 0
mcd.b1 {}
mcd.b2 {}
mcd.c 0
mcd.direct 1
mcd.mcdout Minimal
mcd.nb {}
mcd.nmcdterm {}
mcd.nt {}
mcd.select {}
mcd.t1 {}
mcd.t2 {}
mecp.calculate 0
memory.shared 1
moleculetab.0 Mol-1
mopac.calclocalorbitals 0
mopac.efield {}
mopac.keywords {}
mopac.model PM7
mopac.mozyme 0
mopac.properties.pka 0
mopac.properties.staticpolarizability 0
mopac.runtype {Geometry Optimization}
mopac.scf.campkingconverger 0
mopac.scf.convergencethreshold 1.0E-4
mopac.scf.maxiterations 2000
mopac.showoutput 0
mopac.solvation.enabled 0
mopac.solvation.nspa 42
mopac.solvation.solvent.eps {}
mopac.solvation.solvent.name Water
mopac.solvation.solvent.rad {}
mopac.sparkles 0
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.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
newmm.forcefield Tripos5.2
newmm.forcefieldfile {}
newmm.maxgradient {}
newmm.mxgeo 1000
newmm.showoutput 0
newmm.unlocked 1
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.showoutput 0
openbabel.task Minimize
openbabel.unlocked 1
ord.accel 1
ord.aoresponse 0
ord.calculate 0
ord.conv {}
ord.cyc 1
ord.fitaoderiv 0
ord.frqbeg 2.10393
ord.frqend 2.10393
ord.giao 0
ord.lifetime {}
ord.nfreq 1
ord.niter {}
ord.xc ALDA
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.frqbeg {}
polar.frqend {}
polar.lifetime {}
polar.nfreq {}
polar.niter {}
polar.xc ALDA
print.alleps 0
print.fmat 0
print.fmatsfo 0
print.fragrot 0
print.fragsfo 0
print.functions 1
print.logfile 0
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 20.0
qe.electrons.convthr {}
qe.electrons.diagonalization Davidson
qe.electrons.electronmaxstep {}
qe.electrons.mixingbeta {}
qe.electrons.mixingmode Plain
qe.exxfraction {}
qe.forces 0
qe.geometry.converge.e {}
qe.geometry.converge.force {}
qe.geometry.maxiter {}
qe.inputdft {}
qe.nbands {}
qe.nk1 10
qe.nk2 10
qe.nk3 10
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 {}
qmmm.elstat None
qmmm.fixmmgeometry 0
qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff}
qmmm.maxgradient {}
qmmm.maxsteps 5000
qmmm.mmnotconverged Continue
qmmm.optimize ConjugateGradient
qmmm.outputlevel Normal
qmmm.partition AddRemove
qmmm.printcycles 10
qmmm.warninglevel ReportSevere,StopFatal
quild.boxradius {}
quild.cvg_enr {}
quild.cvg_grd {}
quild.cvg_stp {}
quild.freeze -1
quild.freqnumerical 0
quild.idcvg HessianGradient
quild.mxgeo {}
quild.runtype {Geometry Optimization}
raman.calculate 0
raman.lifetime {}
raman.method None
raman.xc ALDA
reaxams.charges.converge.charge 1.0e-6
reaxams.charges.predictor.method Simple
reaxams.charges.solver {Sparse CG}
reaxams.forcefield {}
reaxams.nonreactive 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.frqbeg {}
response.frqend {}
response.higherdisp 0
response.hypfreq 0.0656
response.vanderwaals 10
restart.adffile {}
restart.fullpathrestart 0
restart.nogeo 0
restart.nohes 0
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restart.selectfile { }
restraint,bytask,GeometryOptimization {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask GeometryOptimization restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0}
restraint,bytask,SinglePoint {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask SinglePoint restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0}
restraint,bytask,init {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask init restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0}
restraints.yes 0
restraintsangle,n 0
restraintsblocks {}
restraintsbondregion {}
restraintsdihedral,n 0
restraintsdistance,n 0
restraintsfixed {}
restraintssumdist,+,n 0
restraintssumdist,-,n 0
restraintstask SinglePoint
restraintswall.axisindex 3
restraintswall.coord 0.0
restraintswall.halfwidth 1.0
restraintswall.height 100.0
restraintswall.on 0
restraintswall.show 1
runscript {#!/bin/sh<CR><CR>"$ADFBIN/quild" <<eor<CR>    Atoms<CR>    1 Ti      -0.448565375764      -0.849070004695      -0.000000000000    <CR>    2 N      -0.448565375764      -2.814164004695      -0.000000000000    <CR>    3 N       1.516528624234      -0.849070004695      -0.000000000000    <CR>    4 N      -0.448565375764       1.116023995305      -0.000000000000    <CR>    5 N      -2.413659375766      -0.849070004695      -0.000000000000    <CR>    6 C       0.643894624234      -3.659929004695      -0.000000000000    <CR>    7 C      -1.541025375764      -3.659929004695      -0.000000000000    <CR>    8 C       0.643894624234       1.961788995305      -0.000000000000    <CR>    9 C      -1.541025375764       1.961788995305      -0.000000000000    <CR>    10 C       2.362293624234      -1.941530004695      -0.000000000000    <CR>    11 C       2.362293624234       0.243389995305      -0.000000000000    <CR>    12 C      -3.259424375766      -1.941530004695      -0.000000000000   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1.563481995305      -0.000000000000    <CR>    26 H       0.913659624234      -5.881120004695      -0.000000000000    <CR>    27 H      -1.810790375766      -5.881120004695      -0.000000000000    <CR>    28 H       0.913659624234       4.182979995305      -0.000000000000    <CR>    29 H      -1.810790375766       4.182979995305      -0.000000000000    <CR>    30 H       4.583484624234      -2.211295004695      -0.000000000000    <CR>    31 H       4.583484624234       0.513154995305      -0.000000000000    <CR>    32 H      -5.480615375766      -2.211295004695      -0.000000000000    <CR>    33 H      -5.480615375766       0.513154995305      -0.000000000000    <CR>    34 H       2.732930624234      -4.030566004695      -0.000000000000    <CR>    35 H      -3.630061375766      -4.030566004695      -0.000000000000    <CR>    36 H      -3.630061375766       2.332425995305      -0.000000000000    <CR>    37 H       2.732930624234       2.332425995305      -0.000000000000    <CR>    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   43 25 37 1.0<CR>        44 1 2 1.0<CR>    End<CR>GEOMETRY<CR>END<CR><CR>    NoPrint LOGFILE<CR>QUILD<CR>  idcvg 1<CR>  logfile_quild 1<CR>  <CR><CR>  NR_REGIONS=1<CR><CR>  REGION 1<CR>    GUIINFO Label All Show 0 MolVis {Balls And Sticks}<CR>    1-37 <CR>  SUBEND<CR><CR>  DESCRIPTION 1 ADF <CR>        Basis<CR>            Type TZP<CR>            Core Small<CR>            CreateOutput None<CR>            CacheID 4<CR>        End<CR>        NoPrint LOGFILE<CR>        XC<CR>            GGA OPBE<CR>        End<CR>        Relativistic Scalar ZORA<CR>        Unrestricted Yes<CR>        Charge 0 0<CR>        NumericalQuality Good<CR>Occupations smearq=0.0 &<CR>        A1           9.0     //     10.0<CR>        A2           2.0     //      2.0<CR>        B1           4.0     //      4.0<CR>        B2           7.0     //      6.0<CR>End<CR>  SUBEND<CR>  DESCRIPTION 2 ADF <CR>        Basis<CR>            Type TZP<CR>            Core Small<CR>            CreateOutput None<CR>            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save.0_tape41 1
save.1_tape10 0
save.2_tape11 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 {}
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 None
solvation.scf.1_when VAR
solvation.scf.2_how ALL
solvation.scf.3_howto 0.1
solvation.sm12solvent None
solvation.solv.1eps {}
solvation.solv.2rad {}
solvation.solv.4emp {}
solvation.solv.5cav0 0.0
solvation.solv.6cav1 0.0067639
solvation.solv.nonelst 1
solvation.solvent None
solvation.surf.1_surf Delley
spinflip {}
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
tsrc {}
uff.atomtypesfile mmatomtypes_db
uff.database general_db
uff.elementsfile elements_db
uff.guibonds 1
uff.library UFF
uff.runtype {Geometry Optimization}
uff.showoutput 0
uff.unlocked 1
units.angle Degree
units.length Angstrom
usertext {}
vanderwaals.calculate 0
vasp.chgcarfile {}
vasp.energychoice {Free Energy}
vasp.energycutoff 400.0
vasp.incarfile {}
vasp.initialize {}
vasp.kpointsfile {}
vasp.kpointsorigin Monkhorst-Pack
vasp.ldau 0
vasp.ldautype 2
vasp.lmaxmix 2
vasp.misc {}
vasp.nk1 1
vasp.nk2 1
vasp.nk3 1
vasp.occupation Gaussian
vasp.onlypreprocessing 0
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.verbosity 0
vasp.xc Auto
warnScalableSCF 1
xas.calculate 0
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 LDA
xc.rangesep.alpha {}
xc.rangesep.beta {}
xc.rangesep.gamma {}
zfs 0
zfs.spinspin 0

Protein
{init 0}

Regions
{1,atomnos {} 1,bondstyle 2 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
{1,gin {3drism.solvent None 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.adddiffusefit 0 adf.allpoints 0 adf.aromaticity 0 adf.aromaticity.maxring {} adf.cdft.constraints {} adf.cdft.constraintype Charge adf.cdft.gst21 {} adf.cdft.initialmultipliers {} adf.cdft.maxiter 200 adf.cdft.metric 0 adf.cdft.poptype YukawaLike adf.cdft.stepsize 0.5 adf.cdft.threshold 1.0e-10 adf.cm5 0 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.etsnocv.ekmin 2.0 adf.etsnocv.enocv 0.05 adf.etsnocv.rhokmin 1.0E-2 adf.etsnocv.type None adf.excitations.fullkernel 0 adf.extendedpopan 0 adf.fragmetaggatoten 0 adf.frame.modstartpot {} adf.frame.spinocc {} adf.fullfock 0 adf.gpu 1 adf.gradient 0 adf.gui.integration Auto adf.hyperpol None adf.hyperpol.2np1 Yes adf.hyperpol.freq1 0.0 adf.hyperpol.freq2 0.0 adf.hyperpol.freq3 0.0 adf.hyperpol.lifetime {} adf.iqa.atomstodo {} adf.iqa.enabled 0 adf.iqa.print Normal adf.modifystartpotential.ids {} adf.mp2.fitsetquality Auto adf.mp2.formalism Auto adf.mp2.nlaplace 9 adf.nuclearmodel {Point Charge} adf.occinfofile {} adf.occupations.optimizespin {} adf.occupations.optimizespinrounded 1 adf.poltddft.cutoff 4.0 adf.poltddft.enabled 0 adf.poltddft.frqbeg {} adf.poltddft.frqend {} adf.poltddft.irrep {} adf.poltddft.kgrid.evgrid {} adf.poltddft.kgrid.ngrid {} adf.poltddft.lambda 1.0 adf.poltddft.lifetime 0.1 adf.poltddft.nfreq {} adf.poltddft.velocity 0 adf.print.etsnocv 0 adf.print.nocvhirshfeld 0 adf.print.somatrix 0 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.relativistic.formalism ZORA adf.relativistic.level None adf.rihartreefock.dependencythreshold 0.001 adf.rihartreefock.fitsetquality Auto adf.rihartreefock.quality Auto 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.mixing 0.2 adf.scf.oldscf 0 adf.sftddft 0 adf.symmetry.n 2 adf.symmetry.symbol AUTO adf.symmetry.tolerance {} adf.tda 0 adf.thermo.nt 0 adf.thermo.p 1.0 adf.thermo.tmax 298.15 adf.thermo.tmin 298.15 adf.title {*** (NO TITLE) ***} adf.totalenergy 0 adf.transferintegrals 0 adf.unrestricted 0 adf.vcd 0 adf.vectorlength {} adf.xes.allxesmoments 0 adf.xes.allxesquadrupole 0 adf.xes.corehole {} adf.xes.enabled 0 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 1.0e-4 ams.elastictensor.parallel.ncorespergroup {} ams.elastictensor.parallel.ngroups {} ams.elastictensor.parallel.nnodespergroup {} ams.elastictensor.strainstepsize 0.001 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.externalstress.stresstensorvoigt {} ams.engineaddons.externalstress.updatereferencecell 0 ams.engineaddons.pressure 0.0 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.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.molecule {} 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 1.0e-5 ams.geometryoptimization.convergence.gradients 1.0e-3 ams.geometryoptimization.convergence.step 1.0e-3 ams.geometryoptimization.convergence.stressenergyperatom 5.0e-4 ams.geometryoptimization.coordinatetype Auto 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.rejectenergyincrease 0 ams.geometryoptimization.fire.strainmass 0.5 ams.geometryoptimization.hessianfree.step.maxcartesianstep 0.05 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.quasi-newton.maxgdiisvectors 0 ams.geometryoptimization.quasi-newton.step.trustradius {} 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 1.0e-3 ams.irc.convergence.step 1.0e-3 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.loadsystem {} ams.log {} ams.moleculardynamics.addmolecules {} ams.moleculardynamics.barostat.bulkmodulus 2.2e9 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.bondordercutoff 0.5 ams.moleculardynamics.calcpressure 0 ams.moleculardynamics.checkpoint.frequency 1000 ams.moleculardynamics.cvhd {} ams.moleculardynamics.heatexchange {} 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.prd.bondchange {} ams.moleculardynamics.prd.correlatedsteps 100 ams.moleculardynamics.prd.dephasingsteps 100 ams.moleculardynamics.prd.molcount {} ams.moleculardynamics.prd.nreplicas 1 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.removemolecules {} 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.thermostat {} ams.moleculardynamics.timestep 0.25 ams.moleculardynamics.trajectory.samplingfreq 100 ams.moleculardynamics.trajectory.tprofilegridpoints 0 ams.neb.climbing 1 ams.neb.climbingthreshold 0.0 ams.neb.images 8 ams.neb.interpolateinternal 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.restart {} ams.neb.spring 1.0 ams.normalmodes.freqrange {-1.0e7 10.0} ams.normalmodes.scanmodes 0 ams.normalmodes.usesymmetry 1 ams.numericaldifferentiation.nuclearstepsize 0.005 ams.numericaldifferentiation.parallel.ncorespergroup {} ams.numericaldifferentiation.parallel.ngroups {} ams.numericaldifferentiation.parallel.nnodespergroup {} ams.numericaldifferentiation.strainstepsize 0.001 ams.numericaldifferentiation.usesymmetry 1 ams.numericalphonons.automaticbzpath 1 ams.numericalphonons.bzpath.path {} 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.numericalphonons.usesymmetry 1 ams.pespointcharacter.displacement 0.04 ams.pespointcharacter.numberofmodes 2 ams.pespointcharacter.tolerance 0.02 ams.pregime {} ams.print.timers None ams.properties.bondorders 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.selectedatomsforhessian {} ams.properties.stresstensor 0 ams.rngseed {} ams.scmmatrix.distributedmatrix.colblocksize 64 ams.scmmatrix.distributedmatrix.rowblocksize 64 ams.scmmatrix.type Elpa ams.symmetry.tolerance 1.0e-7 ams.system.bondorders 1 ams.system.charge 0.0 ams.task {Geometry Optimization} ams.thermo.pressure 1.0 ams.thermo.temperatures 298.15 ams.thermo.temperatures.max 298.15 ams.thermo.temperatures.min 298.15 ams.thermo.temperatures.nvals 1 ams.transitionstatesearch.modetofollow 1 ams.tregime {} 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 UFF 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 {} 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 4.5e-4 ams.vibrationalanalysis.resonanceraman.ramanorder 2 ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0 ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0 ams.vibrationalanalysis.type {} ams.vibrationalanalysis.vstrestartfile {} analyticalfreq.max_cpks_iterations {} aoresponse.vroa 0 band.aimcriticalpoints.enabled 0 band.aimcriticalpoints.eqvpointstol 0.27 band.aimcriticalpoints.gridpadding 0.7 band.aimcriticalpoints.gridspacing 0.5 band.allow {} band.atensor.enabled 0 band.atomtype {} 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.folder {} band.beckegrid.radialgridboost 1.0 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.bfield.unit tesla band.bzpath.path {} band.comment {} band.convergence.criterion {} band.convergence.degenerate default band.convergence.electronictemperature 0.0 band.convergence.initialdensity rho band.convergence.lessdegenerate 0 band.convergence.nodegenerate 0 band.convergence.spinflip {} band.convergence.startwithmaxspin 1 band.cpvector 128 band.densityplot {} band.dependency.basis 1e-08 band.dependency.core 0.98 band.dependency.corevalence 1e-05 band.dependency.fit 5e-06 band.dfthalf.atoms {} band.diis.adaptable 1 band.diis.chuge 20.0 band.diis.clarge 20.0 band.diis.condition 1000000.0 band.diis.dimix 0.2 band.diis.ncycledamp 1 band.diis.nvctrx 20 band.diis.variant DIIS band.dos.calcpopulationanalysis 1 band.dos.deltae 0.005 band.dos.enabled 0 band.dos.energies {} band.dos.file {} band.dos.integratedeltae 1 band.dos.max {} band.dos.min {} band.dos.storecoopperbaspair 0 band.dosbas {} 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.efield.ez 0.0 band.efield.unit Volt/Angstrom band.eigthreshold 0.01 band.electronhole.bandindex {} band.electronhole.spinindex {} band.embeddingpotential.filename { } band.embeddingpotential.potentialname { } band.enforcedspinpolarization {} band.esr.enabled 0 band.fermi.delta 0.0001 band.fermi.eps 1.0e-10 band.fermi.maxtry 15 band.formfactors 2 band.fuzzypotential {} band.grid.extendx 0.0 band.grid.extendy 0.0 band.grid.extendz 0.0 band.grid.filename { } band.grid.type coarse band.grid.userdefined {} band.gridbasedaim.enabled 0 band.gridbasedaim.iterations 40 band.gridbasedaim.smalldensity 1e-06 band.gridbasedaim.usestartdensity 0 band.grosspopulations {} band.gui.integration Auto band.kgrpx 5 band.kspace.quality Auto band.kspace.regular.numberofpoints {} band.kspace.symmetric.kinteg {} band.kspace.type Regular band.ldos.deltaneg 0.0001 band.ldos.deltapos 0.0001 band.ldos.shift 0.0 band.molecularnmr.enabled 0 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.alignchargetol 0.1 band.negf.alpha 1e-05 band.negf.applyshift1 1 band.negf.autocontour 1 band.negf.boundoccupationmethod 1 band.negf.cdiis 0 band.negf.checkoverlaptol 0.01 band.negf.decontourint -1.0 band.negf.deltaphi0 0.0 band.negf.deltaphi1 0.0 band.negf.derealaxisint -1.0 band.negf.ignoreouterlayer 1 band.negf.kt 0.001 band.negf.noneqdensitymethod 1 band.negf.sc {Not self consistent} band.negf.ycontourint 0.3 band.negf.yrealaxisint 1e-05 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 3.0 band.newresponse.freqlow 1.0 band.newresponse.nfreq 5 band.newresponsekspace.eta 1e-05 band.newresponsekspace.subsimp 3 band.newresponsescf.coapproach 1 band.newresponsescf.coapproachboost 0 band.newresponsescf.criterion 0.001 band.newresponsescf.diis 1 band.newresponsescf.lowfreqalgo 1 band.newresponsescf.mixing 0.2 band.newresponsescf.ncycle 20 band.nmr.correction_r 1 band.nmr.enabled 0 band.nmr.ms0 0.01 band.nmr.nmratom 0 band.nmr.numeric 0 band.nmr.original 0 band.nmr.print_jp Auto band.nmr.supercell 1 band.nmr.test Auto band.nmr.test_e Auto band.nmr.test_s Auto band.nmr.usesharedmemory 1 band.nocvdrhoplot {} band.nocvorbitalplot {} band.nuclearmodel {Point Charge} band.nuelstat 50 band.nvelstat 80 band.occupations {} band.oldresponse.berger2015 0 band.oldresponse.cnt Auto band.oldresponse.ebndtl 0.001 band.oldresponse.enabled 1 band.oldresponse.isz 0 band.oldresponse.iyxc 0 band.oldresponse.newvk Auto band.oldresponse.qv Auto band.oldresponse.static Auto band.orbitalplot {} band.overlappopulations {} band.pedanocv.eigvalthresh 0.001 band.pedanocv.enabled 0 band.periodicsolvation.nstar 4 band.periodicsolvation.removepointswithnegativez 0 band.periodicsolvation.symmetrizesurfacepoints 1 band.popthreshold 0.01 band.potentialnoise 0.0001 band.print {} 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.radialdefaults.nr 3000 band.radialdefaults.rmax 100.0 band.radialdefaults.rmin 1e-06 band.relativity.level None band.response.kernel ALDA band.response.method None band.responseinduceddensityplot {} band.restart.densityplot 0 band.restart.file {} band.restart.nocvdrhoplot 0 band.restart.nocvorbitalplot 0 band.restart.orbitalplot 0 band.restart.responseinduceddensityplot 0 band.restart.scf 0 band.restart.usedensitymatrix 0 band.rihartreefock.dependencythreshold 0.001 band.rihartreefock.fitsetquality Normal band.rihartreefock.quality Normal band.scf.eigenstates Auto band.scf.iterations 300 band.scf.method DIIS band.scf.mixing 0.075 band.scf.pmatrix Auto band.scf.rate 0.99 band.scf.vsplit 0.05 band.screening.cutoff {} band.screening.dmadel {} band.screening.nodirectionalscreening Auto band.screening.rcelx {} band.screening.rmadel {} band.selectedatoms {} band.skip {} band.softconfinement.delta {} band.softconfinement.quality Auto band.softconfinement.radius {} band.solvation.charge.conv 1.0E-8 band.solvation.charge.corr 1 band.solvation.charge.iter 1000 band.solvation.charge.method CONJ band.solvation.cvec EXACT band.solvation.enabled 0 band.solvation.radii {} band.solvation.scf VAR band.solvation.solvent.del {} band.solvation.solvent.emp {} band.solvation.solvent.eps {} band.solvation.solvent.name Water band.solvation.solvent.rad {} band.solvation.surf Delley band.solvationsm12.acid 0.8200 band.solvationsm12.aro 0.0 band.solvationsm12.base 0.3500 band.solvationsm12.bornc 3.70 band.solvationsm12.bornradiusconfig.maxcelldistance 30.0 band.solvationsm12.bornradiusconfig.pointsperbohr 10 band.solvationsm12.bornradiusconfig.uselegendregrid 1 band.solvationsm12.chgal 2.474 band.solvationsm12.cust {} band.solvationsm12.debug {} band.solvationsm12.enabled 0 band.solvationsm12.eps 78.360 band.solvationsm12.halo 0.0 band.solvationsm12.kappa 0.0 band.solvationsm12.postscf 0 band.solvationsm12.printsm12 0 band.solvationsm12.radsolv 0.4 band.solvationsm12.ref 1.3328 band.solvationsm12.solv WATER band.solvationsm12.tens 103.62 band.solvationsm12.topologicalextrapolation.firstcell 5 band.solvationsm12.topologicalextrapolation.lastcell 10 band.solvationsm12.topologicalextrapolation.order 3 band.stopafter BAND band.storehamasmol 0 band.storehamiltonian Auto band.storehamiltonian2 0 band.strainderivatives.analytical Auto band.strainderivatives.analyticalelectrostatic 0 band.strainderivatives.analyticalkinetic 0 band.strainderivatives.analyticalpulay 0 band.strainderivatives.analyticalxc 0 band.strainderivatives.atomradiuslsg 0.0 band.strainderivatives.cellpartitiondelta 4.0 band.strainderivatives.cellpartitioninterpolationcubic 0 band.strainderivatives.cellpartitioninterpolationmesh 100 band.strainderivatives.cellpartitionversion 2 band.strainderivatives.celltopoorder 20 band.strainderivatives.centralizenaturallsg 0 band.strainderivatives.coreorthoption 2 band.strainderivatives.fitrho0numintextral 0 band.strainderivatives.fitrho0numintextrarad 0 band.strainderivatives.fitrho0prune 1 band.strainderivatives.interpolatecellpartition 0 band.strainderivatives.kinviadagger 0 band.strainderivatives.lmaxmultipoleexpansion 4 band.strainderivatives.naiveelstat 0 band.strainderivatives.numericaldefdef 1 band.strainderivatives.numericaldefdeflong 0 band.strainderivatives.numintextral 0 band.strainderivatives.numintextrarad 0 band.strainderivatives.pairgridlowerangularorder 5 band.strainderivatives.pairgridradpointsincrease 0 band.strainderivatives.partitionfunctiontol 1e-08 band.strainderivatives.prunelatticesummedgrid 1 band.strainderivatives.reduceaccuracylsg 0 band.strainderivatives.renormalizechargefitrho0 0 band.strainderivatives.shiftmultipoleorigin 1 band.strainderivatives.simplelatticesummedgrid 0 band.strainderivatives.skipinlgwsmodule 1 band.strainderivatives.subtractatomicxc 0 band.strainderivatives.usesymmetry 0 band.strainderivatives.usevstrainderrho 0 band.subsymmetry {} band.tails.bas 1e-06 band.title {} band.unrestricted 0 band.unrestrictedonlyreference 0 band.unrestrictedreference 0 band.unrestrictedstartup 0 band.useinversionsymmetryinreciprocalspace 1 band.usesymmetry 1 band.xc.dfthalf.enabled 0 band.xc.dfthalf.prepare 0 band.xc.dfthalf.selfconsistent 1 band.zlmfit.allowboost 1 band.zlmfit.densitythreshold 1e-07 band.zlmfit.fgaussianw 1.0 band.zlmfit.fgridspacing {} band.zlmfit.firsttopocell 5 band.zlmfit.fkspacecutoff {} band.zlmfit.lasttopocell 10 band.zlmfit.lmargin 4 band.zlmfit.numstarspartitionfun 5 band.zlmfit.ordertopotrick 3 band.zlmfit.partitionfunthreshold 0.0 band.zlmfit.quality Auto basis,C {} basis,H {} basis,N {} basis,Ti {} basis.createoutput 0 basiscacheid {} 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} charge.0_netq 0 charge.1_abeta 0 conformers.fixchiral 1 conformers.n 600 conformers.rms 0.2 conformers.rmsopt 0.1 conformers.uff 1 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 SCC-DFTB 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.demax {} dftb.properties.excitations.singleorbtrans.filter.demin {} 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.davidsonconfig.safetymargin 4 dftb.properties.excitations.tddftb.davidsonconfig.tolerance 1.0e-9 dftb.properties.excitations.tddftb.diagonalization Auto dftb.properties.excitations.tddftb.lowest 10 dftb.properties.excitations.tddftb.print {} dftb.properties.excitations.tddftb.scalekernel 1.0 dftb.properties.excitations.tddftb.upto {} dftb.properties.excitations.tddftbgradients.eigenfollow 0 dftb.properties.excitations.tddftbgradients.excitation {} dftb.properties.nboinput 0 dftb.properties.vcd 0 dftb.quality Normal dftb.resourcesdir {} dftb.runtype {Geometry Optimization} dftb.scc.adaptivemixing 1 dftb.scc.converge.charge 1.0e-8 dftb.scc.hxdamping Auto dftb.scc.iterations 500 dftb.scc.mixing 0.15 dftb.scc.ndiis 20 dftb.scc.orbitaldependent Auto dftb.scc.unrestricted 0 dftb.showoutput 0 dftb.solvation.gsolvstate Gas1MSolvent1M dftb.solvation.solvent None dftb.solvation.surfacegrid 230 dftb.solvation.temperature 298.15 dftb.solvation.usegsasa 1 dftb.storematrices 0 dftb.technical.analyticalstresstensor 1 dftb.technical.ewaldsummation.cellrangefactor 2.0 dftb.technical.ewaldsummation.enabled 1 dftb.technical.ewaldsummation.tolerance 1.0e-10 dftb.technical.matricesviafullmaxsize 2047 dftb.technical.parallel.ncorespergroup {} dftb.technical.parallel.ngroups {} dftb.technical.parallel.nnodespergroup {} dftb.technical.reusekspaceconfig 1 dftb.technical.screening.dmadel {} dftb.technical.screening.rmadel {} dftb.technical.usegeneralizeddiagonalization 1 dftb.unlocked 1 dftb.unpairedelectrons 0 dftb.xtbconfig.slaterradialthreshold 1.0e-5 dftb.xtbconfig.usexbterm 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 {} efield.0_+ex 0.0 efield.0_+ey 0.0 efield.0_+ez 0.0 esrga None exactdensity.xcpot Fitted excitation.cd 0 excitation.descriptors 0 excitation.diagmethod Davidson excitation.ehighocc {} excitation.ehighoccvirt {} excitation.ehighvirt {} excitation.elowocc {} excitation.elowoccvirt {} excitation.elowvirt {} excitation.lowest {} excitation.nto 1 excitation.oscstrength {} excitation.sfoanalysis 0 excitation.type None excitation.velocity 0 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 fragments 0 fragments.checkcharges 1 fukui.charge 1.0 fukui.minus 0 fukui.plus 0 ge.geometry.optimizelattice 0 general.0basistype DZ general.0coretype Large general.fittype Auto geometry.0runtype {Single Point} geometry.0smooth None geometry.branch AUTO geometry.constraints.convergence FullConverge geometry.converge.1e {} geometry.converge.2grad {} geometry.converge.3rad {} geometry.converge.4angle {} geometry.converge.step {} geometry.frequencies.0allowed 0 geometry.frequencies.0symm 0 geometry.frequencies.1numdif 2 geometry.frequencies.2disrad {} geometry.frequencies.3disang {} geometry.frequencies.partialhessian {} geometry.frequencies.ramanrange 0 geometry.frequencies.ramanrangeHigh 10000 geometry.frequencies.ramanrangeLow 0 geometry.frequencies.scan 1 geometry.frequencies.scanHigh 0 geometry.frequencies.scanLow -1000 geometry.frequencies.sd Yes geometry.gdiis.firstcycle {} geometry.gdiis.nvectorx {} geometry.hessianfile {} geometry.hessupd.1_hessupd AUTO geometry.inithess {} geometry.irc.1_forward 1 geometry.irc.2_backward 1 geometry.irc.3n {} geometry.irc.4step {} geometry.irc.5start HESS geometry.irc.6_startn 1 geometry.irc.7stepmin {} geometry.irc.8stepmax {} geometry.iterations.1_niter {} geometry.iterations.2_niter2 {} geometry.iterations.dynamictrustradius 0 geometry.iterations.trustradius {} geometry.lineartransit.1_npoints {} geometry.ntransit 0 geometry.opt.freq 0 geometry.optim Delocalized geometry.step.1rad {} geometry.step.2ang {} geometry.transitionstate.1mode 1 geometry.ts.freq 0 gzip.tape21 0 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 {} irc.singlepointjobs 0 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 lt.singlepointjobs 0 ltcoords,cmat,n 0 ltcoords,zmat,n 0 ltold.singlepointjobs 0 magnetic.accel 1 magnetic.calculate None magnetic.conv {} magnetic.cyc 1 magnetic.fitaoderiv 0 magnetic.frqbeg {} magnetic.frqend {} magnetic.giao 0 magnetic.lifetime {} magnetic.nfreq {} magnetic.niter {} magnetic.old 0 magnetic.xc ALDA main.0_template {Quild_Geometry Optimization_default} mbh.blocks {} mcd.ab 0 mcd.b1 {} mcd.b2 {} mcd.c 0 mcd.direct 1 mcd.mcdout Minimal mcd.nb {} mcd.nmcdterm {} mcd.nt {} mcd.select {} mcd.t1 {} mcd.t2 {} mecp.calculate 0 memory.shared 1 moleculetab.0 Mol-1 mopac.calclocalorbitals 0 mopac.efield {} mopac.keywords {} mopac.model PM7 mopac.mozyme 0 mopac.properties.pka 0 mopac.properties.staticpolarizability 0 mopac.runtype {Geometry Optimization} mopac.scf.campkingconverger 0 mopac.scf.convergencethreshold 1.0E-4 mopac.scf.maxiterations 2000 mopac.showoutput 0 mopac.solvation.enabled 0 mopac.solvation.nspa 42 mopac.solvation.solvent.eps {} mopac.solvation.solvent.name Water mopac.solvation.solvent.rad {} mopac.sparkles 0 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.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 newmm.forcefield Tripos5.2 newmm.forcefieldfile {} newmm.maxgradient {} newmm.mxgeo 1000 newmm.showoutput 0 newmm.unlocked 1 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 Quild occupation 0 openbabel.forcefield UFF openbabel.showoutput 0 openbabel.task Minimize openbabel.unlocked 1 ord.accel 1 ord.aoresponse 0 ord.calculate 0 ord.conv {} ord.cyc 1 ord.fitaoderiv 0 ord.frqbeg 2.10393 ord.frqend 2.10393 ord.giao 0 ord.lifetime {} ord.nfreq 1 ord.niter {} ord.xc ALDA 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.frqbeg {} polar.frqend {} polar.lifetime {} polar.nfreq {} polar.niter {} polar.xc ALDA print.alleps 0 print.fmat 0 print.fmatsfo 0 print.fragrot 0 print.fragsfo 0 print.functions 1 print.logfile 0 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 20.0 qe.electrons.convthr {} qe.electrons.diagonalization Davidson qe.electrons.electronmaxstep {} qe.electrons.mixingbeta {} qe.electrons.mixingmode Plain qe.exxfraction {} qe.forces 0 qe.geometry.converge.e {} qe.geometry.converge.force {} qe.geometry.maxiter {} qe.inputdft {} qe.nbands {} qe.nk1 10 qe.nk2 10 qe.nk3 10 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 {} qmmm.elstat None qmmm.fixmmgeometry 0 qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff} qmmm.maxgradient {} qmmm.maxsteps 5000 qmmm.mmnotconverged Continue qmmm.optimize ConjugateGradient qmmm.outputlevel Normal qmmm.partition AddRemove qmmm.printcycles 10 qmmm.warninglevel ReportSevere,StopFatal quild.boxradius {} quild.cvg_enr {} quild.cvg_grd {} quild.cvg_stp {} quild.freeze -1 quild.freqnumerical 0 quild.idcvg HessianGradient quild.mxgeo {} quild.runtype {Geometry Optimization} raman.calculate 0 raman.lifetime {} raman.method None raman.xc ALDA reaxams.charges.converge.charge 1.0e-6 reaxams.charges.predictor.method Simple reaxams.charges.solver {Sparse CG} reaxams.forcefield {} reaxams.nonreactive 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.frqbeg {} response.frqend {} response.higherdisp 0 response.hypfreq 0.0656 response.vanderwaals 10 restart.adffile {} restart.fullpathrestart 0 restart.nogeo 0 restart.nohes 0 restart.noscf 0 restart.selectfile { } restraint,bytask,init {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask init restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0} restraints.yes 0 restraintsangle,n 0 restraintsblocks {} restraintsbondregion {} restraintsdihedral,n 0 restraintsdistance,n 0 restraintsfixed {} restraintssumdist,+,n 0 restraintssumdist,-,n 0 restraintstask SinglePoint restraintswall.axisindex 3 restraintswall.coord 0.0 restraintswall.halfwidth 1.0 restraintswall.height 100.0 restraintswall.on 0 restraintswall.show 1 runscript {} runscript.unlocked 1 save.0_tape41 1 save.1_tape10 0 save.2_tape11 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 {} 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 None solvation.scf.1_when VAR solvation.scf.2_how ALL solvation.scf.3_howto 0.1 solvation.sm12solvent None solvation.solv.1eps {} solvation.solv.2rad {} solvation.solv.4emp {} solvation.solv.5cav0 0.0 solvation.solv.6cav1 0.0067639 solvation.solv.nonelst 1 solvation.solvent None solvation.surf.1_surf Delley spinflip {} 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 tsrc {} uff.atomtypesfile mmatomtypes_db uff.database general_db uff.elementsfile elements_db uff.guibonds 1 uff.library UFF uff.runtype {Geometry Optimization} uff.showoutput 0 uff.unlocked 1 units.angle Degree units.length Angstrom usertext {} vanderwaals.calculate 0 vasp.chgcarfile {} vasp.energychoice {Free Energy} vasp.energycutoff 400.0 vasp.incarfile {} vasp.initialize {} vasp.kpointsfile {} vasp.kpointsorigin Monkhorst-Pack vasp.ldau 0 vasp.ldautype 2 vasp.lmaxmix 2 vasp.misc {} vasp.nk1 1 vasp.nk2 1 vasp.nk3 1 vasp.occupation Gaussian vasp.onlypreprocessing 0 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.verbosity 0 vasp.xc Auto warnScalableSCF 1 xas.calculate 0 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 LDA xc.rangesep.alpha {} xc.rangesep.beta {} xc.rangesep.gamma {} zfs 0 zfs.spinspin 0} 1,label {MAIN 1} 1,owner NONE 1,type MAIN 2,label {QMMM 1} 2,owner QMMM 2,type QMMM 3,gin {3drism.solvent None 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.adddiffusefit 0 adf.allpoints 0 adf.aomat2file 0 adf.aromaticity 0 adf.aromaticity.maxring {} adf.cdft.constraints {} adf.cdft.constraintype Charge adf.cdft.gst21 {} adf.cdft.initialmultipliers {} adf.cdft.maxiter 200 adf.cdft.metric 0 adf.cdft.poptype YukawaLike adf.cdft.stepsize 0.5 adf.cdft.threshold 1.0e-10 adf.cm5 0 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.esr.enabled 0 adf.etsnocv.ekmin 2.0 adf.etsnocv.enabled 0 adf.etsnocv.enocv 0.05 adf.etsnocv.rhokmin 1.0E-2 adf.etsnocv.type None adf.excitations.fullkernel 0 adf.extendedpopan 0 adf.forcealda 0 adf.fragmetaggatoten 0 adf.frame.modstartpot {} adf.frame.spinocc {} adf.fullfock 0 adf.gpu 1 adf.gradient 0 adf.gui.integration Auto adf.hartreefock 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.lifetime {} adf.iqa.atomstodo {} adf.iqa.enabled 0 adf.iqa.print Normal adf.metagga 0 adf.modifystartpotential.ids {} adf.mp2.fitsetquality Auto adf.mp2.formalism Auto adf.mp2.nlaplace 9 adf.nobeckegrid 0 adf.nuclearmodel {Point Charge} adf.occinfofile {} adf.occupations.optimizespin {} adf.occupations.optimizespinrounded 1 adf.poltddft.cutoff 4.0 adf.poltddft.enabled 0 adf.poltddft.frqbeg {} adf.poltddft.frqend {} adf.poltddft.irrep {} adf.poltddft.kgrid.evgrid {} adf.poltddft.kgrid.ngrid {} adf.poltddft.lambda 1.0 adf.poltddft.lifetime 0.1 adf.poltddft.nfreq {} adf.poltddft.velocity 0 adf.print.etslowdin 0 adf.print.etsnocv 0 adf.print.nocvhirshfeld 0 adf.print.somatrix 0 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.relativistic.formalism ZORA adf.relativistic.level None adf.rihartreefock.dependencythreshold 0.001 adf.rihartreefock.fitsetquality Auto adf.rihartreefock.quality Auto 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.mixing 0.2 adf.scf.oldscf 0 adf.sftddft 0 adf.stofit 0 adf.symmetry.n 2 adf.symmetry.symbol AUTO adf.symmetry.tolerance {} adf.tda 0 adf.thermo.nt 0 adf.thermo.p 1.0 adf.thermo.tmax 298.15 adf.thermo.tmin 298.15 adf.title {*** (NO TITLE) ***} adf.totalenergy 0 adf.transferintegrals 0 adf.unrestricted 0 adf.usespcode 0 adf.vcd 0 adf.vectorlength {} adf.xes.allxesmoments 0 adf.xes.allxesquadrupole 0 adf.xes.corehole {} adf.xes.enabled 0 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 1.0e-4 ams.elastictensor.parallel.ncorespergroup {} ams.elastictensor.parallel.ngroups {} ams.elastictensor.parallel.nnodespergroup {} ams.elastictensor.strainstepsize 0.001 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.externalstress.stresstensorvoigt {} ams.engineaddons.externalstress.updatereferencecell 0 ams.engineaddons.pressure 0.0 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.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.molecule {} 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 1.0e-5 ams.geometryoptimization.convergence.gradients 1.0e-3 ams.geometryoptimization.convergence.step 1.0e-3 ams.geometryoptimization.convergence.stressenergyperatom 5.0e-4 ams.geometryoptimization.coordinatetype Auto 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.rejectenergyincrease 0 ams.geometryoptimization.fire.strainmass 0.5 ams.geometryoptimization.hessianfree.step.maxcartesianstep 0.05 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.quasi-newton.maxgdiisvectors 0 ams.geometryoptimization.quasi-newton.step.trustradius {} 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 1.0e-3 ams.irc.convergence.step 1.0e-3 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.loadsystem {} ams.log {} ams.moleculardynamics.addmolecules {} ams.moleculardynamics.barostat.bulkmodulus 2.2e9 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.bondordercutoff 0.5 ams.moleculardynamics.calcpressure 0 ams.moleculardynamics.checkpoint.frequency 1000 ams.moleculardynamics.cvhd {} ams.moleculardynamics.heatexchange {} 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.prd.bondchange {} ams.moleculardynamics.prd.correlatedsteps 100 ams.moleculardynamics.prd.dephasingsteps 100 ams.moleculardynamics.prd.molcount {} ams.moleculardynamics.prd.nreplicas 1 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.removemolecules {} 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.thermostat {} ams.moleculardynamics.timestep 0.25 ams.moleculardynamics.trajectory.samplingfreq 100 ams.moleculardynamics.trajectory.tprofilegridpoints 0 ams.neb.climbing 1 ams.neb.climbingthreshold 0.0 ams.neb.images 8 ams.neb.interpolateinternal 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.restart {} ams.neb.spring 1.0 ams.normalmodes.freqrange {-1.0e7 10.0} ams.normalmodes.scanmodes 0 ams.normalmodes.usesymmetry 1 ams.numericaldifferentiation.nuclearstepsize 0.005 ams.numericaldifferentiation.parallel.ncorespergroup {} ams.numericaldifferentiation.parallel.ngroups {} ams.numericaldifferentiation.parallel.nnodespergroup {} ams.numericaldifferentiation.strainstepsize 0.001 ams.numericaldifferentiation.usesymmetry 1 ams.numericalphonons.automaticbzpath 1 ams.numericalphonons.bzpath.path {} 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.numericalphonons.usesymmetry 1 ams.pespointcharacter.displacement 0.04 ams.pespointcharacter.numberofmodes 2 ams.pespointcharacter.tolerance 0.02 ams.pregime {} ams.print.timers None ams.properties.bondorders 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.selectedatomsforhessian {} ams.properties.stresstensor 0 ams.rngseed {} ams.scmmatrix.distributedmatrix.colblocksize 64 ams.scmmatrix.distributedmatrix.rowblocksize 64 ams.scmmatrix.type Elpa ams.symmetry.tolerance 1.0e-7 ams.system.bondorders 1 ams.system.charge 0.0 ams.task {Geometry Optimization} ams.thermo.pressure 1.0 ams.thermo.temperatures 298.15 ams.thermo.temperatures.max 298.15 ams.thermo.temperatures.min 298.15 ams.thermo.temperatures.nvals 1 ams.transitionstatesearch.modetofollow 1 ams.tregime {} 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 UFF 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 {} 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 4.5e-4 ams.vibrationalanalysis.resonanceraman.ramanorder 2 ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0 ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0 ams.vibrationalanalysis.type {} ams.vibrationalanalysis.vstrestartfile {} analyticalfreq.max_cpks_iterations {} aoresponse.vroa 0 band.aimcriticalpoints.enabled 0 band.aimcriticalpoints.eqvpointstol 0.27 band.aimcriticalpoints.gridpadding 0.7 band.aimcriticalpoints.gridspacing 0.5 band.allow {} band.atensor.enabled 0 band.atomtype {} 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.folder {} band.beckegrid.radialgridboost 1.0 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.bfield.unit tesla band.bzpath.path {} band.comment {} band.convergence.criterion {} band.convergence.degenerate default band.convergence.electronictemperature 0.0 band.convergence.initialdensity rho band.convergence.lessdegenerate 0 band.convergence.nodegenerate 0 band.convergence.spinflip {} band.convergence.startwithmaxspin 1 band.cpvector 128 band.densityplot {} band.dependency.basis 1e-08 band.dependency.core 0.98 band.dependency.corevalence 1e-05 band.dependency.fit 5e-06 band.dfthalf.atoms {} band.diis.adaptable 1 band.diis.chuge 20.0 band.diis.clarge 20.0 band.diis.condition 1000000.0 band.diis.dimix 0.2 band.diis.ncycledamp 1 band.diis.nvctrx 20 band.diis.variant DIIS band.dos.calcpopulationanalysis 1 band.dos.deltae 0.005 band.dos.enabled 0 band.dos.energies {} band.dos.file {} band.dos.integratedeltae 1 band.dos.max {} band.dos.min {} band.dos.storecoopperbaspair 0 band.dosbas {} 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.efield.ez 0.0 band.efield.unit Volt/Angstrom band.eigthreshold 0.01 band.electronhole.bandindex {} band.electronhole.spinindex {} band.embeddingpotential.filename { } band.embeddingpotential.potentialname { } band.enforcedspinpolarization {} band.esr.enabled 0 band.fermi.delta 0.0001 band.fermi.eps 1.0e-10 band.fermi.maxtry 15 band.formfactors 2 band.fuzzypotential {} band.grid.extendx 0.0 band.grid.extendy 0.0 band.grid.extendz 0.0 band.grid.filename { } band.grid.type coarse band.grid.userdefined {} band.gridbasedaim.enabled 0 band.gridbasedaim.iterations 40 band.gridbasedaim.smalldensity 1e-06 band.gridbasedaim.usestartdensity 0 band.grosspopulations {} band.gui.integration Auto band.kgrpx 5 band.kspace.quality Auto band.kspace.regular.numberofpoints {} band.kspace.symmetric.kinteg {} band.kspace.type Regular band.ldos.deltaneg 0.0001 band.ldos.deltapos 0.0001 band.ldos.shift 0.0 band.molecularnmr.enabled 0 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.alignchargetol 0.1 band.negf.alpha 1e-05 band.negf.applyshift1 1 band.negf.autocontour 1 band.negf.boundoccupationmethod 1 band.negf.cdiis 0 band.negf.checkoverlaptol 0.01 band.negf.decontourint -1.0 band.negf.deltaphi0 0.0 band.negf.deltaphi1 0.0 band.negf.derealaxisint -1.0 band.negf.ignoreouterlayer 1 band.negf.kt 0.001 band.negf.noneqdensitymethod 1 band.negf.sc {Not self consistent} band.negf.ycontourint 0.3 band.negf.yrealaxisint 1e-05 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 3.0 band.newresponse.freqlow 1.0 band.newresponse.nfreq 5 band.newresponsekspace.eta 1e-05 band.newresponsekspace.subsimp 3 band.newresponsescf.coapproach 1 band.newresponsescf.coapproachboost 0 band.newresponsescf.criterion 0.001 band.newresponsescf.diis 1 band.newresponsescf.lowfreqalgo 1 band.newresponsescf.mixing 0.2 band.newresponsescf.ncycle 20 band.nmr.correction_r 1 band.nmr.enabled 0 band.nmr.ms0 0.01 band.nmr.nmratom 0 band.nmr.numeric 0 band.nmr.original 0 band.nmr.print_jp Auto band.nmr.supercell 1 band.nmr.test Auto band.nmr.test_e Auto band.nmr.test_s Auto band.nmr.usesharedmemory 1 band.nocvdrhoplot {} band.nocvorbitalplot {} band.nuclearmodel {Point Charge} band.nuelstat 50 band.nvelstat 80 band.occupations {} band.oldresponse.berger2015 0 band.oldresponse.cnt Auto band.oldresponse.ebndtl 0.001 band.oldresponse.enabled 1 band.oldresponse.isz 0 band.oldresponse.iyxc 0 band.oldresponse.newvk Auto band.oldresponse.qv Auto band.oldresponse.static Auto band.orbitalplot {} band.overlappopulations {} band.pedanocv.eigvalthresh 0.001 band.pedanocv.enabled 0 band.periodicsolvation.nstar 4 band.periodicsolvation.removepointswithnegativez 0 band.periodicsolvation.symmetrizesurfacepoints 1 band.popthreshold 0.01 band.potentialnoise 0.0001 band.print {} 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.radialdefaults.nr 3000 band.radialdefaults.rmax 100.0 band.radialdefaults.rmin 1e-06 band.relativity.level None band.response.kernel ALDA band.response.method None band.responseinduceddensityplot {} band.restart.densityplot 0 band.restart.file {} band.restart.nocvdrhoplot 0 band.restart.nocvorbitalplot 0 band.restart.orbitalplot 0 band.restart.responseinduceddensityplot 0 band.restart.scf 0 band.restart.usedensitymatrix 0 band.rihartreefock.dependencythreshold 0.001 band.rihartreefock.fitsetquality Normal band.rihartreefock.quality Normal band.scf.eigenstates Auto band.scf.iterations 300 band.scf.method DIIS band.scf.mixing 0.075 band.scf.pmatrix Auto band.scf.rate 0.99 band.scf.vsplit 0.05 band.screening.cutoff {} band.screening.dmadel {} band.screening.nodirectionalscreening Auto band.screening.rcelx {} band.screening.rmadel {} band.selectedatoms {} band.skip {} band.softconfinement.delta {} band.softconfinement.quality Auto band.softconfinement.radius {} band.solvation.charge.conv 1.0E-8 band.solvation.charge.corr 1 band.solvation.charge.iter 1000 band.solvation.charge.method CONJ band.solvation.cvec EXACT band.solvation.enabled 0 band.solvation.radii {} band.solvation.scf VAR band.solvation.solvent.del {} band.solvation.solvent.emp {} band.solvation.solvent.eps {} band.solvation.solvent.name Water band.solvation.solvent.rad {} band.solvation.surf Delley band.solvationsm12.acid 0.8200 band.solvationsm12.aro 0.0 band.solvationsm12.base 0.3500 band.solvationsm12.bornc 3.70 band.solvationsm12.bornradiusconfig.maxcelldistance 30.0 band.solvationsm12.bornradiusconfig.pointsperbohr 10 band.solvationsm12.bornradiusconfig.uselegendregrid 1 band.solvationsm12.chgal 2.474 band.solvationsm12.cust {} band.solvationsm12.debug {} band.solvationsm12.enabled 0 band.solvationsm12.eps 78.360 band.solvationsm12.halo 0.0 band.solvationsm12.kappa 0.0 band.solvationsm12.postscf 0 band.solvationsm12.printsm12 0 band.solvationsm12.radsolv 0.4 band.solvationsm12.ref 1.3328 band.solvationsm12.solv WATER band.solvationsm12.tens 103.62 band.solvationsm12.topologicalextrapolation.firstcell 5 band.solvationsm12.topologicalextrapolation.lastcell 10 band.solvationsm12.topologicalextrapolation.order 3 band.stopafter BAND band.storehamasmol 0 band.storehamiltonian Auto band.storehamiltonian2 0 band.strainderivatives.analytical Auto band.strainderivatives.analyticalelectrostatic 0 band.strainderivatives.analyticalkinetic 0 band.strainderivatives.analyticalpulay 0 band.strainderivatives.analyticalxc 0 band.strainderivatives.atomradiuslsg 0.0 band.strainderivatives.cellpartitiondelta 4.0 band.strainderivatives.cellpartitioninterpolationcubic 0 band.strainderivatives.cellpartitioninterpolationmesh 100 band.strainderivatives.cellpartitionversion 2 band.strainderivatives.celltopoorder 20 band.strainderivatives.centralizenaturallsg 0 band.strainderivatives.coreorthoption 2 band.strainderivatives.fitrho0numintextral 0 band.strainderivatives.fitrho0numintextrarad 0 band.strainderivatives.fitrho0prune 1 band.strainderivatives.interpolatecellpartition 0 band.strainderivatives.kinviadagger 0 band.strainderivatives.lmaxmultipoleexpansion 4 band.strainderivatives.naiveelstat 0 band.strainderivatives.numericaldefdef 1 band.strainderivatives.numericaldefdeflong 0 band.strainderivatives.numintextral 0 band.strainderivatives.numintextrarad 0 band.strainderivatives.pairgridlowerangularorder 5 band.strainderivatives.pairgridradpointsincrease 0 band.strainderivatives.partitionfunctiontol 1e-08 band.strainderivatives.prunelatticesummedgrid 1 band.strainderivatives.reduceaccuracylsg 0 band.strainderivatives.renormalizechargefitrho0 0 band.strainderivatives.shiftmultipoleorigin 1 band.strainderivatives.simplelatticesummedgrid 0 band.strainderivatives.skipinlgwsmodule 1 band.strainderivatives.subtractatomicxc 0 band.strainderivatives.usesymmetry 0 band.strainderivatives.usevstrainderrho 0 band.subsymmetry {} band.tails.bas 1e-06 band.title {} band.unrestricted 0 band.unrestrictedonlyreference 0 band.unrestrictedreference 0 band.unrestrictedstartup 0 band.useinversionsymmetryinreciprocalspace 1 band.usesymmetry 1 band.xc.dfthalf.enabled 0 band.xc.dfthalf.prepare 0 band.xc.dfthalf.selfconsistent 1 band.zlmfit.allowboost 1 band.zlmfit.densitythreshold 1e-07 band.zlmfit.fgaussianw 1.0 band.zlmfit.fgridspacing {} band.zlmfit.firsttopocell 5 band.zlmfit.fkspacecutoff {} band.zlmfit.lasttopocell 10 band.zlmfit.lmargin 4 band.zlmfit.numstarspartitionfun 5 band.zlmfit.ordertopotrick 3 band.zlmfit.partitionfunthreshold 0.0 band.zlmfit.quality Auto basis,C {} basis,H {} basis,N {} basis,Ti {} basis.createoutput 0 basiscacheid {} 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} charge.0_netq 0 charge.1_abeta 0 conformers.fixchiral 1 conformers.n 600 conformers.rms 0.2 conformers.rmsopt 0.1 conformers.uff 1 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 SCC-DFTB 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.demax {} dftb.properties.excitations.singleorbtrans.filter.demin {} 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.davidsonconfig.safetymargin 4 dftb.properties.excitations.tddftb.davidsonconfig.tolerance 1.0e-9 dftb.properties.excitations.tddftb.diagonalization Auto dftb.properties.excitations.tddftb.lowest 10 dftb.properties.excitations.tddftb.print {} dftb.properties.excitations.tddftb.scalekernel 1.0 dftb.properties.excitations.tddftb.upto {} dftb.properties.excitations.tddftbgradients.eigenfollow 0 dftb.properties.excitations.tddftbgradients.excitation {} dftb.properties.nboinput 0 dftb.properties.vcd 0 dftb.quality Normal dftb.resourcesdir {} dftb.runtype {Geometry Optimization} dftb.scc.adaptivemixing 1 dftb.scc.converge.charge 1.0e-8 dftb.scc.hxdamping Auto dftb.scc.iterations 500 dftb.scc.mixing 0.15 dftb.scc.ndiis 20 dftb.scc.orbitaldependent Auto dftb.scc.unrestricted 0 dftb.showoutput 0 dftb.solvation.gsolvstate Gas1MSolvent1M dftb.solvation.solvent None dftb.solvation.surfacegrid 230 dftb.solvation.temperature 298.15 dftb.solvation.usegsasa 1 dftb.storematrices 0 dftb.technical.analyticalstresstensor 1 dftb.technical.ewaldsummation.cellrangefactor 2.0 dftb.technical.ewaldsummation.enabled 1 dftb.technical.ewaldsummation.tolerance 1.0e-10 dftb.technical.matricesviafullmaxsize 2047 dftb.technical.parallel.ncorespergroup {} dftb.technical.parallel.ngroups {} dftb.technical.parallel.nnodespergroup {} dftb.technical.reusekspaceconfig 1 dftb.technical.screening.dmadel {} dftb.technical.screening.rmadel {} dftb.technical.usegeneralizeddiagonalization 1 dftb.unlocked 1 dftb.unpairedelectrons 0 dftb.xtbconfig.slaterradialthreshold 1.0e-5 dftb.xtbconfig.usexbterm 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 {} efield.0_+ex 0.0 efield.0_+ey 0.0 efield.0_+ez 0.0 esrga None exactdensity.xcpot Fitted excitation.cd 0 excitation.descriptors 0 excitation.diagmethod Davidson excitation.ehighocc {} excitation.ehighoccvirt {} excitation.ehighvirt {} excitation.elowocc {} excitation.elowoccvirt {} excitation.elowvirt {} excitation.lowest {} excitation.nto 1 excitation.oscstrength {} excitation.sfoanalysis 0 excitation.type None excitation.velocity 0 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 fragments 0 fragments.checkcharges 1 fukui.charge 1.0 fukui.minus 0 fukui.plus 0 ge.geometry.optimizelattice 0 general.0basistype DZ general.0coretype Large general.fittype Auto geometry.0runtype {Single Point} geometry.0smooth None geometry.branch AUTO geometry.branch.used New geometry.constraints.convergence FullConverge geometry.converge.1e {} geometry.converge.2grad {} geometry.converge.3rad {} geometry.converge.4angle {} geometry.converge.step {} geometry.frequencies.0allowed 0 geometry.frequencies.0symm 0 geometry.frequencies.1numdif 2 geometry.frequencies.2disrad {} geometry.frequencies.3disang {} geometry.frequencies.partialhessian {} geometry.frequencies.ramanrange 0 geometry.frequencies.ramanrangeHigh 10000 geometry.frequencies.ramanrangeLow 0 geometry.frequencies.scan 1 geometry.frequencies.scanHigh 0 geometry.frequencies.scanLow -1000 geometry.frequencies.sd Yes geometry.gdiis.firstcycle {} geometry.gdiis.nvectorx {} geometry.hessianfile {} geometry.hessupd.1_hessupd AUTO geometry.inithess {} geometry.irc.1_forward 1 geometry.irc.2_backward 1 geometry.irc.3n {} geometry.irc.4step {} geometry.irc.5start HESS geometry.irc.6_startn 1 geometry.irc.7stepmin {} geometry.irc.8stepmax {} geometry.iterations.1_niter {} geometry.iterations.2_niter2 {} geometry.iterations.dynamictrustradius 0 geometry.iterations.trustradius {} geometry.lineartransit.1_npoints {} geometry.ntransit 0 geometry.opt.freq 0 geometry.optim Delocalized geometry.step.1rad {} geometry.step.2ang {} geometry.transitionstate.1mode 1 geometry.ts.freq 0 gzip.tape21 0 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 {} irc.singlepointjobs 0 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 lt.singlepointjobs 0 ltcoords,cmat,n 0 ltcoords,zmat,n 0 ltold.singlepointjobs 0 magnetic.accel 1 magnetic.calculate None magnetic.conv {} magnetic.cyc 1 magnetic.fitaoderiv 0 magnetic.frqbeg {} magnetic.frqend {} magnetic.giao 0 magnetic.lifetime {} magnetic.nfreq {} magnetic.niter {} magnetic.old 0 magnetic.xc ALDA main.0_template {Quild_Geometry Optimization_default} mbh.blocks {} mcd.ab 0 mcd.b1 {} mcd.b2 {} mcd.c 0 mcd.direct 1 mcd.mcdout Minimal mcd.nb {} mcd.nmcdterm {} mcd.nt {} mcd.select {} mcd.t1 {} mcd.t2 {} mecp.calculate 0 memory.shared 1 moleculetab.0 Mol-1 mopac.calclocalorbitals 0 mopac.efield {} mopac.keywords {} mopac.model PM7 mopac.mozyme 0 mopac.properties.pka 0 mopac.properties.staticpolarizability 0 mopac.runtype {Geometry Optimization} mopac.scf.campkingconverger 0 mopac.scf.convergencethreshold 1.0E-4 mopac.scf.maxiterations 2000 mopac.showoutput 0 mopac.solvation.enabled 0 mopac.solvation.nspa 42 mopac.solvation.solvent.eps {} mopac.solvation.solvent.name Water mopac.solvation.solvent.rad {} mopac.sparkles 0 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.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 newmm.forcefield Tripos5.2 newmm.forcefieldfile {} newmm.maxgradient {} newmm.mxgeo 1000 newmm.showoutput 0 newmm.unlocked 1 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.showoutput 0 openbabel.task Minimize openbabel.unlocked 1 ord.accel 1 ord.aoresponse 0 ord.calculate 0 ord.conv {} ord.cyc 1 ord.fitaoderiv 0 ord.frqbeg 2.10393 ord.frqend 2.10393 ord.giao 0 ord.lifetime {} ord.nfreq 1 ord.niter {} ord.xc ALDA 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.frqbeg {} polar.frqend {} polar.lifetime {} polar.nfreq {} polar.niter {} polar.xc ALDA print.alleps 0 print.fmat 0 print.fmatsfo 0 print.fragrot 0 print.fragsfo 0 print.functions 1 print.logfile 0 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 20.0 qe.electrons.convthr {} qe.electrons.diagonalization Davidson qe.electrons.electronmaxstep {} qe.electrons.mixingbeta {} qe.electrons.mixingmode Plain qe.exxfraction {} qe.forces 0 qe.geometry.converge.e {} qe.geometry.converge.force {} qe.geometry.maxiter {} qe.inputdft {} qe.nbands {} qe.nk1 10 qe.nk2 10 qe.nk3 10 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 {} qmmm.elstat None qmmm.fixmmgeometry 0 qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff} qmmm.maxgradient {} qmmm.maxsteps 5000 qmmm.mmnotconverged Continue qmmm.optimize ConjugateGradient qmmm.outputlevel Normal qmmm.partition AddRemove qmmm.printcycles 10 qmmm.warninglevel ReportSevere,StopFatal quild.boxradius {} quild.cvg_enr {} quild.cvg_grd {} quild.cvg_stp {} quild.freeze -1 quild.freqnumerical 0 quild.idcvg HessianGradient quild.mxgeo {} quild.runtype {Geometry Optimization} raman.calculate 0 raman.lifetime {} raman.method None raman.xc ALDA reaxams.charges.converge.charge 1.0e-6 reaxams.charges.predictor.method Simple reaxams.charges.solver {Sparse CG} reaxams.forcefield {} reaxams.nonreactive 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.frqbeg {} response.frqend {} response.higherdisp 0 response.hypfreq 0.0656 response.vanderwaals 10 restart.adffile {} restart.fullpathrestart 0 restart.nogeo 0 restart.nohes 0 restart.noscf 0 restart.selectfile { } restraint,bytask,SinglePoint {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask SinglePoint restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0} restraint,bytask,init {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask init restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0} restraints.yes 0 restraintsangle,n 0 restraintsblocks {} restraintsbondregion {} restraintsdihedral,n 0 restraintsdistance,n 0 restraintsfixed {} restraintssumdist,+,n 0 restraintssumdist,-,n 0 restraintstask GeometryOptimization restraintswall.axisindex 3 restraintswall.coord 0.0 restraintswall.halfwidth 1.0 restraintswall.height 100.0 restraintswall.on 0 restraintswall.show 1 runscript {#!/bin/sh<CR><CR>"$ADFBIN/quild" <<eor<CR>    Atoms<CR>    1 Ti      -0.448565375764      -0.849070004695      -0.000000000000    <CR>    2 N      -0.448565375764      -2.814164004695      -0.000000000000    <CR>    3 N       1.516528624234      -0.849070004695      -0.000000000000    <CR>    4 N      -0.448565375764       1.116023995305      -0.000000000000    <CR>    5 N      -2.413659375766      -0.849070004695      -0.000000000000    <CR>    6 C       0.643894624234      -3.659929004695      -0.000000000000    <CR>    7 C      -1.541025375764      -3.659929004695      -0.000000000000    <CR>    8 C       0.643894624234       1.961788995305      -0.000000000000    <CR>    9 C      -1.541025375764       1.961788995305      -0.000000000000    <CR>    10 C       2.362293624234      -1.941530004695      -0.000000000000    <CR>    11 C       2.362293624234       0.243389995305      -0.000000000000    <CR>    12 C      -3.259424375766      -1.941530004695      -0.000000000000    <CR>    13 C      -3.259424375766       0.243389995305      -0.000000000000    <CR>    14 C       0.231455624236      -5.038102004695      -0.000000000000    <CR>    15 C      -1.128586375764      -5.038102004695      -0.000000000000    <CR>    16 C       0.231455624236       3.339961995305      -0.000000000000    <CR>    17 C      -1.128586375764       3.339961995305      -0.000000000000    <CR>    18 C       3.740466624234      -1.529091004695      -0.000000000000    <CR>    19 C       3.740466624234      -0.169049004695      -0.000000000000    <CR>    20 C      -4.637597375766      -1.529091004695      -0.000000000000    <CR>    21 C      -4.637597375766      -0.169049004695      -0.000000000000    <CR>    22 C       1.963986624234      -3.261622004695      -0.000000000000    <CR>    23 C      -2.861117375766      -3.261622004695      -0.000000000000    <CR>    24 C      -2.861117375766       1.563481995305      -0.000000000000    <CR>    25 C       1.963986624234       1.563481995305      -0.000000000000    <CR>    26 H       0.913659624234      -5.881120004695      -0.000000000000    <CR>    27 H      -1.810790375766      -5.881120004695      -0.000000000000    <CR>    28 H       0.913659624234       4.182979995305      -0.000000000000    <CR>    29 H      -1.810790375766       4.182979995305      -0.000000000000    <CR>    30 H       4.583484624234      -2.211295004695      -0.000000000000    <CR>    31 H       4.583484624234       0.513154995305      -0.000000000000    <CR>    32 H      -5.480615375766      -2.211295004695      -0.000000000000    <CR>    33 H      -5.480615375766       0.513154995305      -0.000000000000    <CR>    34 H       2.732930624234      -4.030566004695      -0.000000000000    <CR>    35 H      -3.630061375766      -4.030566004695      -0.000000000000    <CR>    36 H      -3.630061375766       2.332425995305      -0.000000000000    <CR>    37 H       2.732930624234       2.332425995305      -0.000000000000    <CR>    End<CR>    GUIBonds<CR>        1 1 3 1.0<CR>        2 1 4 1.0<CR>        3 1 5 1.0<CR>        4 2 6 1.0<CR>        5 2 7 1.0<CR>        6 3 10 1.0<CR>        7 3 11 1.0<CR>        8 4 8 1.0<CR>        9 4 9 1.0<CR>        10 5 12 1.0<CR>        11 5 13 1.0<CR>        12 6 22 1.5<CR>        13 6 14 1.0<CR>        14 7 23 1.5<CR>        15 7 15 1.0<CR>        16 8 25 1.5<CR>        17 8 16 1.0<CR>        18 9 24 1.5<CR>        19 9 17 1.0<CR>        20 10 22 1.5<CR>        21 10 18 1.0<CR>        22 11 25 1.5<CR>        23 11 19 1.0<CR>        24 12 23 1.5<CR>        25 12 20 1.0<CR>        26 13 24 1.5<CR>        27 13 21 1.0<CR>        28 14 26 1.0<CR>        29 14 15 2.0<CR>        30 15 27 1.0<CR>        31 16 28 1.0<CR>        32 16 17 2.0<CR>        33 17 29 1.0<CR>        34 18 30 1.0<CR>        35 18 19 2.0<CR>        36 19 31 1.0<CR>        37 20 32 1.0<CR>        38 20 21 2.0<CR>        39 21 33 1.0<CR>        40 22 34 1.0<CR>        41 23 35 1.0<CR>        42 24 36 1.0<CR>        43 25 37 1.0<CR>        44 1 2 1.0<CR>    End<CR>GEOMETRY<CR>END<CR><CR>    NoPrint LOGFILE<CR>QUILD<CR>  idcvg 1<CR>  logfile_quild 1<CR>  <CR><CR>  NR_REGIONS=1<CR><CR>  REGION 1<CR>    GUIINFO Label All Show 0 MolVis {Balls And Sticks}<CR>    1-37 <CR>  SUBEND<CR><CR>  DESCRIPTION 1 ADF <CR>        Basis<CR>            Type TZP<CR>            Core Small<CR>            CreateOutput None<CR>            CacheID 4<CR>        End<CR>        NoPrint LOGFILE<CR>        XC<CR>            GGA OPBE<CR>        End<CR>        Relativistic Scalar ZORA<CR>        Unrestricted Yes<CR>        Charge 0<CR>        NumericalQuality Good<CR>Occupations smearq=0.0 &<CR>        A1           9.0     //     10.0<CR>        A2           2.0     //      2.0<CR>        B1           4.0     //      4.0<CR>        B2           7.0     //      6.0<CR>End<CR>  SUBEND<CR> DESCRIPTION 1 ADF <CR>        Basis<CR>            Type TZP<CR>            Core Small<CR>            CreateOutput None<CR>            CacheID 4<CR>        End<CR>        NoPrint LOGFILE<CR>        XC<CR>            GGA OPBE<CR>        End<CR>        Relativistic Scalar ZORA<CR>        Unrestricted Yes<CR>        Charge 0<CR>        NumericalQuality Good<CR>Occupations smearq=0.0 &<CR>        A1           9.0     //     10.0<CR>        A2           2.0     //      2.0<CR>        B1           4.0     //      4.0<CR>        B2           7.0     //      6.0<CR>End<CR>    <CR>  SUBEND<CR> <CR>  INTERACTIONS<CR>     TOTAL description 1<CR>     S2CORR region 1 description 2  for 1<CR>  SUBEND<CR>END<CR>END INPUT<CR>eor<CR><CR>rm -f cache.*} runscript.unlocked 0 save.0_tape41 1 save.1_tape10 0 save.2_tape11 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 {} 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 None solvation.scf.1_when VAR solvation.scf.2_how ALL solvation.scf.3_howto 0.1 solvation.sm12solvent None solvation.solv.1eps {} solvation.solv.2rad {} solvation.solv.4emp {} solvation.solv.5cav0 0.0 solvation.solv.6cav1 0.0067639 solvation.solv.nonelst 1 solvation.solvent None solvation.surf.1_surf Delley spinflip {} 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 tsrc {} uff.atomtypesfile mmatomtypes_db uff.database general_db uff.elementsfile elements_db uff.guibonds 1 uff.library UFF uff.runtype {Geometry Optimization} uff.showoutput 0 uff.unlocked 1 units.angle Degree units.length Angstrom usertext {} vanderwaals.calculate 0 vasp.chgcarfile {} vasp.energychoice {Free Energy} vasp.energycutoff 400.0 vasp.incarfile {} vasp.initialize {} vasp.kpointsfile {} vasp.kpointsorigin Monkhorst-Pack vasp.ldau 0 vasp.ldautype 2 vasp.lmaxmix 2 vasp.misc {} vasp.nk1 1 vasp.nk2 1 vasp.nk3 1 vasp.occupation Gaussian vasp.onlypreprocessing 0 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.verbosity 0 vasp.xc Auto warnScalableSCF 1 xas.calculate 0 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 LDA xc.rangesep.alpha {} xc.rangesep.beta {} xc.rangesep.gamma {} zfs 0 zfs.spinspin 0} 3,label QUILD 3,owner Quild 3,type QUILD 4,gin {3drism.solvent None 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.adddiffusefit 0 adf.allpoints 0 adf.aomat2file 0 adf.aromaticity 0 adf.aromaticity.maxring {} adf.cdft.constraints {} adf.cdft.constraintype Charge adf.cdft.gst21 {} adf.cdft.initialmultipliers {} adf.cdft.maxiter 200 adf.cdft.metric 0 adf.cdft.poptype YukawaLike adf.cdft.stepsize 0.5 adf.cdft.threshold 1.0e-10 adf.cm5 0 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.esr.enabled 0 adf.etsnocv.ekmin 2.0 adf.etsnocv.enabled 0 adf.etsnocv.enocv 0.05 adf.etsnocv.rhokmin 1.0E-2 adf.etsnocv.type None adf.excitations.fullkernel 0 adf.extendedpopan 0 adf.forcealda 0 adf.fragmetaggatoten 0 adf.frame.modstartpot {} adf.frame.spinocc {} adf.fullfock 0 adf.gpu 1 adf.gradient 0 adf.gui.integration Auto adf.hartreefock 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.lifetime {} adf.iqa.atomstodo {} adf.iqa.enabled 0 adf.iqa.print Normal adf.metagga 0 adf.modifystartpotential.ids {} adf.mp2.fitsetquality Auto adf.mp2.formalism Auto adf.mp2.nlaplace 9 adf.nobeckegrid 0 adf.nuclearmodel {Point Charge} adf.occinfofile {} adf.occupations.optimizespin {} adf.occupations.optimizespinrounded 1 adf.poltddft.cutoff 4.0 adf.poltddft.enabled 0 adf.poltddft.frqbeg {} adf.poltddft.frqend {} adf.poltddft.irrep {} adf.poltddft.kgrid.evgrid {} adf.poltddft.kgrid.ngrid {} adf.poltddft.lambda 1.0 adf.poltddft.lifetime 0.1 adf.poltddft.nfreq {} adf.poltddft.velocity 0 adf.print.etslowdin 0 adf.print.etsnocv 0 adf.print.nocvhirshfeld 0 adf.print.somatrix 0 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 Good adf.relativistic.formalism ZORA adf.relativistic.level Scalar adf.rihartreefock.dependencythreshold 0.001 adf.rihartreefock.fitsetquality Auto adf.rihartreefock.quality Auto 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.mixing 0.2 adf.scf.oldscf 0 adf.sftddft 0 adf.stofit 0 adf.symmetry.n 2 adf.symmetry.symbol AUTO adf.symmetry.tolerance {} adf.tda 0 adf.thermo.nt 0 adf.thermo.p 1.0 adf.thermo.tmax 298.15 adf.thermo.tmin 298.15 adf.title {*** (NO TITLE) ***} adf.totalenergy 0 adf.transferintegrals 0 adf.unrestricted 1 adf.usespcode 0 adf.vcd 0 adf.vectorlength {} adf.xes.allxesmoments 0 adf.xes.allxesquadrupole 0 adf.xes.corehole {} adf.xes.enabled 0 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 1.0e-4 ams.elastictensor.parallel.ncorespergroup {} ams.elastictensor.parallel.ngroups {} ams.elastictensor.parallel.nnodespergroup {} ams.elastictensor.strainstepsize 0.001 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.externalstress.stresstensorvoigt {} ams.engineaddons.externalstress.updatereferencecell 0 ams.engineaddons.pressure 0.0 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.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.molecule {} 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 1.0e-5 ams.geometryoptimization.convergence.gradients 1.0e-3 ams.geometryoptimization.convergence.step 1.0e-3 ams.geometryoptimization.convergence.stressenergyperatom 5.0e-4 ams.geometryoptimization.coordinatetype Auto 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.rejectenergyincrease 0 ams.geometryoptimization.fire.strainmass 0.5 ams.geometryoptimization.hessianfree.step.maxcartesianstep 0.05 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.quasi-newton.maxgdiisvectors 0 ams.geometryoptimization.quasi-newton.step.trustradius {} 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 1.0e-3 ams.irc.convergence.step 1.0e-3 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.loadsystem {} ams.log {} ams.moleculardynamics.addmolecules {} ams.moleculardynamics.barostat.bulkmodulus 2.2e9 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.bondordercutoff 0.5 ams.moleculardynamics.calcpressure 0 ams.moleculardynamics.checkpoint.frequency 1000 ams.moleculardynamics.cvhd {} ams.moleculardynamics.heatexchange {} 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.prd.bondchange {} ams.moleculardynamics.prd.correlatedsteps 100 ams.moleculardynamics.prd.dephasingsteps 100 ams.moleculardynamics.prd.molcount {} ams.moleculardynamics.prd.nreplicas 1 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.removemolecules {} 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.thermostat {} ams.moleculardynamics.timestep 0.25 ams.moleculardynamics.trajectory.samplingfreq 100 ams.moleculardynamics.trajectory.tprofilegridpoints 0 ams.neb.climbing 1 ams.neb.climbingthreshold 0.0 ams.neb.images 8 ams.neb.interpolateinternal 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.restart {} ams.neb.spring 1.0 ams.normalmodes.freqrange {-1.0e7 10.0} ams.normalmodes.scanmodes 0 ams.normalmodes.usesymmetry 1 ams.numericaldifferentiation.nuclearstepsize 0.005 ams.numericaldifferentiation.parallel.ncorespergroup {} ams.numericaldifferentiation.parallel.ngroups {} ams.numericaldifferentiation.parallel.nnodespergroup {} ams.numericaldifferentiation.strainstepsize 0.001 ams.numericaldifferentiation.usesymmetry 1 ams.numericalphonons.automaticbzpath 1 ams.numericalphonons.bzpath.path {} 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.numericalphonons.usesymmetry 1 ams.pespointcharacter.displacement 0.04 ams.pespointcharacter.numberofmodes 2 ams.pespointcharacter.tolerance 0.02 ams.pregime {} ams.print.timers None ams.properties.bondorders 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.selectedatomsforhessian {} ams.properties.stresstensor 0 ams.rngseed {} ams.scmmatrix.distributedmatrix.colblocksize 64 ams.scmmatrix.distributedmatrix.rowblocksize 64 ams.scmmatrix.type Elpa ams.symmetry.tolerance 1.0e-7 ams.system.bondorders 1 ams.system.charge 0.0 ams.task {Geometry Optimization} ams.thermo.pressure 1.0 ams.thermo.temperatures 298.15 ams.thermo.temperatures.max 298.15 ams.thermo.temperatures.min 298.15 ams.thermo.temperatures.nvals 1 ams.transitionstatesearch.modetofollow 1 ams.tregime {} 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 UFF 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 {} 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 4.5e-4 ams.vibrationalanalysis.resonanceraman.ramanorder 2 ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0 ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0 ams.vibrationalanalysis.type {} ams.vibrationalanalysis.vstrestartfile {} analyticalfreq.max_cpks_iterations {} aoresponse.vroa 0 band.aimcriticalpoints.enabled 0 band.aimcriticalpoints.eqvpointstol 0.27 band.aimcriticalpoints.gridpadding 0.7 band.aimcriticalpoints.gridspacing 0.5 band.allow {} band.atensor.enabled 0 band.atomtype {} 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.folder {} band.beckegrid.radialgridboost 1.0 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.bfield.unit tesla band.bzpath.path {} band.comment {} band.convergence.criterion {} band.convergence.degenerate default band.convergence.electronictemperature 0.0 band.convergence.initialdensity rho band.convergence.lessdegenerate 0 band.convergence.nodegenerate 0 band.convergence.spinflip {} band.convergence.startwithmaxspin 1 band.cpvector 128 band.densityplot {} band.dependency.basis 1e-08 band.dependency.core 0.98 band.dependency.corevalence 1e-05 band.dependency.fit 5e-06 band.dfthalf.atoms {} band.diis.adaptable 1 band.diis.chuge 20.0 band.diis.clarge 20.0 band.diis.condition 1000000.0 band.diis.dimix 0.2 band.diis.ncycledamp 1 band.diis.nvctrx 20 band.diis.variant DIIS band.dos.calcpopulationanalysis 1 band.dos.deltae 0.005 band.dos.enabled 0 band.dos.energies {} band.dos.file {} band.dos.integratedeltae 1 band.dos.max {} band.dos.min {} band.dos.storecoopperbaspair 0 band.dosbas {} 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.efield.ez 0.0 band.efield.unit Volt/Angstrom band.eigthreshold 0.01 band.electronhole.bandindex {} band.electronhole.spinindex {} band.embeddingpotential.filename { } band.embeddingpotential.potentialname { } band.enforcedspinpolarization {} band.esr.enabled 0 band.fermi.delta 0.0001 band.fermi.eps 1.0e-10 band.fermi.maxtry 15 band.formfactors 2 band.fuzzypotential {} band.grid.extendx 0.0 band.grid.extendy 0.0 band.grid.extendz 0.0 band.grid.filename { } band.grid.type coarse band.grid.userdefined {} band.gridbasedaim.enabled 0 band.gridbasedaim.iterations 40 band.gridbasedaim.smalldensity 1e-06 band.gridbasedaim.usestartdensity 0 band.grosspopulations {} band.gui.integration Auto band.kgrpx 5 band.kspace.quality Auto band.kspace.regular.numberofpoints {} band.kspace.symmetric.kinteg {} band.kspace.type Regular band.ldos.deltaneg 0.0001 band.ldos.deltapos 0.0001 band.ldos.shift 0.0 band.molecularnmr.enabled 0 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.alignchargetol 0.1 band.negf.alpha 1e-05 band.negf.applyshift1 1 band.negf.autocontour 1 band.negf.boundoccupationmethod 1 band.negf.cdiis 0 band.negf.checkoverlaptol 0.01 band.negf.decontourint -1.0 band.negf.deltaphi0 0.0 band.negf.deltaphi1 0.0 band.negf.derealaxisint -1.0 band.negf.ignoreouterlayer 1 band.negf.kt 0.001 band.negf.noneqdensitymethod 1 band.negf.sc {Not self consistent} band.negf.ycontourint 0.3 band.negf.yrealaxisint 1e-05 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 3.0 band.newresponse.freqlow 1.0 band.newresponse.nfreq 5 band.newresponsekspace.eta 1e-05 band.newresponsekspace.subsimp 3 band.newresponsescf.coapproach 1 band.newresponsescf.coapproachboost 0 band.newresponsescf.criterion 0.001 band.newresponsescf.diis 1 band.newresponsescf.lowfreqalgo 1 band.newresponsescf.mixing 0.2 band.newresponsescf.ncycle 20 band.nmr.correction_r 1 band.nmr.enabled 0 band.nmr.ms0 0.01 band.nmr.nmratom 0 band.nmr.numeric 0 band.nmr.original 0 band.nmr.print_jp Auto band.nmr.supercell 1 band.nmr.test Auto band.nmr.test_e Auto band.nmr.test_s Auto band.nmr.usesharedmemory 1 band.nocvdrhoplot {} band.nocvorbitalplot {} band.nuclearmodel {Point Charge} band.nuelstat 50 band.nvelstat 80 band.occupations {} band.oldresponse.berger2015 0 band.oldresponse.cnt Auto band.oldresponse.ebndtl 0.001 band.oldresponse.enabled 1 band.oldresponse.isz 0 band.oldresponse.iyxc 0 band.oldresponse.newvk Auto band.oldresponse.qv Auto band.oldresponse.static Auto band.orbitalplot {} band.overlappopulations {} band.pedanocv.eigvalthresh 0.001 band.pedanocv.enabled 0 band.periodicsolvation.nstar 4 band.periodicsolvation.removepointswithnegativez 0 band.periodicsolvation.symmetrizesurfacepoints 1 band.popthreshold 0.01 band.potentialnoise 0.0001 band.print {} 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.radialdefaults.nr 3000 band.radialdefaults.rmax 100.0 band.radialdefaults.rmin 1e-06 band.relativity.level None band.response.kernel ALDA band.response.method None band.responseinduceddensityplot {} band.restart.densityplot 0 band.restart.file {} band.restart.nocvdrhoplot 0 band.restart.nocvorbitalplot 0 band.restart.orbitalplot 0 band.restart.responseinduceddensityplot 0 band.restart.scf 0 band.restart.usedensitymatrix 0 band.rihartreefock.dependencythreshold 0.001 band.rihartreefock.fitsetquality Normal band.rihartreefock.quality Normal band.scf.eigenstates Auto band.scf.iterations 300 band.scf.method DIIS band.scf.mixing 0.075 band.scf.pmatrix Auto band.scf.rate 0.99 band.scf.vsplit 0.05 band.screening.cutoff {} band.screening.dmadel {} band.screening.nodirectionalscreening Auto band.screening.rcelx {} band.screening.rmadel {} band.selectedatoms {} band.skip {} band.softconfinement.delta {} band.softconfinement.quality Auto band.softconfinement.radius {} band.solvation.charge.conv 1.0E-8 band.solvation.charge.corr 1 band.solvation.charge.iter 1000 band.solvation.charge.method CONJ band.solvation.cvec EXACT band.solvation.enabled 0 band.solvation.radii {} band.solvation.scf VAR band.solvation.solvent.del {} band.solvation.solvent.emp {} band.solvation.solvent.eps {} band.solvation.solvent.name Water band.solvation.solvent.rad {} band.solvation.surf Delley band.solvationsm12.acid 0.8200 band.solvationsm12.aro 0.0 band.solvationsm12.base 0.3500 band.solvationsm12.bornc 3.70 band.solvationsm12.bornradiusconfig.maxcelldistance 30.0 band.solvationsm12.bornradiusconfig.pointsperbohr 10 band.solvationsm12.bornradiusconfig.uselegendregrid 1 band.solvationsm12.chgal 2.474 band.solvationsm12.cust {} band.solvationsm12.debug {} band.solvationsm12.enabled 0 band.solvationsm12.eps 78.360 band.solvationsm12.halo 0.0 band.solvationsm12.kappa 0.0 band.solvationsm12.postscf 0 band.solvationsm12.printsm12 0 band.solvationsm12.radsolv 0.4 band.solvationsm12.ref 1.3328 band.solvationsm12.solv WATER band.solvationsm12.tens 103.62 band.solvationsm12.topologicalextrapolation.firstcell 5 band.solvationsm12.topologicalextrapolation.lastcell 10 band.solvationsm12.topologicalextrapolation.order 3 band.stopafter BAND band.storehamasmol 0 band.storehamiltonian Auto band.storehamiltonian2 0 band.strainderivatives.analytical Auto band.strainderivatives.analyticalelectrostatic 0 band.strainderivatives.analyticalkinetic 0 band.strainderivatives.analyticalpulay 0 band.strainderivatives.analyticalxc 0 band.strainderivatives.atomradiuslsg 0.0 band.strainderivatives.cellpartitiondelta 4.0 band.strainderivatives.cellpartitioninterpolationcubic 0 band.strainderivatives.cellpartitioninterpolationmesh 100 band.strainderivatives.cellpartitionversion 2 band.strainderivatives.celltopoorder 20 band.strainderivatives.centralizenaturallsg 0 band.strainderivatives.coreorthoption 2 band.strainderivatives.fitrho0numintextral 0 band.strainderivatives.fitrho0numintextrarad 0 band.strainderivatives.fitrho0prune 1 band.strainderivatives.interpolatecellpartition 0 band.strainderivatives.kinviadagger 0 band.strainderivatives.lmaxmultipoleexpansion 4 band.strainderivatives.naiveelstat 0 band.strainderivatives.numericaldefdef 1 band.strainderivatives.numericaldefdeflong 0 band.strainderivatives.numintextral 0 band.strainderivatives.numintextrarad 0 band.strainderivatives.pairgridlowerangularorder 5 band.strainderivatives.pairgridradpointsincrease 0 band.strainderivatives.partitionfunctiontol 1e-08 band.strainderivatives.prunelatticesummedgrid 1 band.strainderivatives.reduceaccuracylsg 0 band.strainderivatives.renormalizechargefitrho0 0 band.strainderivatives.shiftmultipoleorigin 1 band.strainderivatives.simplelatticesummedgrid 0 band.strainderivatives.skipinlgwsmodule 1 band.strainderivatives.subtractatomicxc 0 band.strainderivatives.usesymmetry 0 band.strainderivatives.usevstrainderrho 0 band.subsymmetry {} band.tails.bas 1e-06 band.title {} band.unrestricted 0 band.unrestrictedonlyreference 0 band.unrestrictedreference 0 band.unrestrictedstartup 0 band.useinversionsymmetryinreciprocalspace 1 band.usesymmetry 1 band.xc.dfthalf.enabled 0 band.xc.dfthalf.prepare 0 band.xc.dfthalf.selfconsistent 1 band.zlmfit.allowboost 1 band.zlmfit.densitythreshold 1e-07 band.zlmfit.fgaussianw 1.0 band.zlmfit.fgridspacing {} band.zlmfit.firsttopocell 5 band.zlmfit.fkspacecutoff {} band.zlmfit.lasttopocell 10 band.zlmfit.lmargin 4 band.zlmfit.numstarspartitionfun 5 band.zlmfit.ordertopotrick 3 band.zlmfit.partitionfunthreshold 0.0 band.zlmfit.quality Auto basis,C {} basis,H {} basis,N {} basis,Ti {} basis.createoutput 0 basiscacheid {} 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} charge.0_netq 0 charge.1_abeta 0 conformers.fixchiral 1 conformers.n 600 conformers.rms 0.2 conformers.rmsopt 0.1 conformers.uff 1 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 4 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 SCC-DFTB 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.demax {} dftb.properties.excitations.singleorbtrans.filter.demin {} 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.davidsonconfig.safetymargin 4 dftb.properties.excitations.tddftb.davidsonconfig.tolerance 1.0e-9 dftb.properties.excitations.tddftb.diagonalization Auto dftb.properties.excitations.tddftb.lowest 10 dftb.properties.excitations.tddftb.print {} dftb.properties.excitations.tddftb.scalekernel 1.0 dftb.properties.excitations.tddftb.upto {} dftb.properties.excitations.tddftbgradients.eigenfollow 0 dftb.properties.excitations.tddftbgradients.excitation {} dftb.properties.nboinput 0 dftb.properties.vcd 0 dftb.quality Normal dftb.resourcesdir {} dftb.runtype {Geometry Optimization} dftb.scc.adaptivemixing 1 dftb.scc.converge.charge 1.0e-8 dftb.scc.hxdamping Auto dftb.scc.iterations 500 dftb.scc.mixing 0.15 dftb.scc.ndiis 20 dftb.scc.orbitaldependent Auto dftb.scc.unrestricted 0 dftb.showoutput 0 dftb.solvation.gsolvstate Gas1MSolvent1M dftb.solvation.solvent None dftb.solvation.surfacegrid 230 dftb.solvation.temperature 298.15 dftb.solvation.usegsasa 1 dftb.storematrices 0 dftb.technical.analyticalstresstensor 1 dftb.technical.ewaldsummation.cellrangefactor 2.0 dftb.technical.ewaldsummation.enabled 1 dftb.technical.ewaldsummation.tolerance 1.0e-10 dftb.technical.matricesviafullmaxsize 2047 dftb.technical.parallel.ncorespergroup {} dftb.technical.parallel.ngroups {} dftb.technical.parallel.nnodespergroup {} dftb.technical.reusekspaceconfig 1 dftb.technical.screening.dmadel {} dftb.technical.screening.rmadel {} dftb.technical.usegeneralizeddiagonalization 1 dftb.unlocked 1 dftb.unpairedelectrons 0 dftb.xtbconfig.slaterradialthreshold 1.0e-5 dftb.xtbconfig.usexbterm 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 {} efield.0_+ex 0.0 efield.0_+ey 0.0 efield.0_+ez 0.0 esrga None exactdensity.xcpot Fitted excitation.cd 0 excitation.descriptors 0 excitation.diagmethod Davidson excitation.ehighocc {} excitation.ehighoccvirt {} excitation.ehighvirt {} excitation.elowocc {} excitation.elowoccvirt {} excitation.elowvirt {} excitation.lowest {} excitation.nto 1 excitation.oscstrength {} excitation.sfoanalysis 0 excitation.type None excitation.velocity 0 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 fragments 0 fragments.checkcharges 1 fukui.charge 1.0 fukui.minus 0 fukui.plus 0 ge.geometry.optimizelattice 0 general.0basistype TZP general.0coretype Small general.fittype Auto geometry.0runtype {Single Point} geometry.0smooth None geometry.branch AUTO geometry.branch.used New geometry.constraints.convergence FullConverge geometry.converge.1e {} geometry.converge.2grad {} geometry.converge.3rad {} geometry.converge.4angle {} geometry.converge.step {} geometry.frequencies.0allowed 0 geometry.frequencies.0symm 0 geometry.frequencies.1numdif 2 geometry.frequencies.2disrad {} geometry.frequencies.3disang {} geometry.frequencies.partialhessian {} geometry.frequencies.ramanrange 0 geometry.frequencies.ramanrangeHigh 10000 geometry.frequencies.ramanrangeLow 0 geometry.frequencies.scan 1 geometry.frequencies.scanHigh 0 geometry.frequencies.scanLow -1000 geometry.frequencies.sd Yes geometry.gdiis.firstcycle {} geometry.gdiis.nvectorx {} geometry.hessianfile {} geometry.hessupd.1_hessupd AUTO geometry.inithess {} geometry.irc.1_forward 1 geometry.irc.2_backward 1 geometry.irc.3n {} geometry.irc.4step {} geometry.irc.5start HESS geometry.irc.6_startn 1 geometry.irc.7stepmin {} geometry.irc.8stepmax {} geometry.iterations.1_niter {} geometry.iterations.2_niter2 {} geometry.iterations.dynamictrustradius 0 geometry.iterations.trustradius {} geometry.lineartransit.1_npoints {} geometry.ntransit 0 geometry.opt.freq 0 geometry.optim Delocalized geometry.step.1rad {} geometry.step.2ang {} geometry.transitionstate.1mode 1 geometry.ts.freq 0 gzip.tape21 0 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 {} irc.singlepointjobs 0 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 lt.singlepointjobs 0 ltcoords,cmat,n 0 ltcoords,zmat,n 0 ltold.singlepointjobs 0 magnetic.accel 1 magnetic.calculate None magnetic.conv {} magnetic.cyc 1 magnetic.fitaoderiv 0 magnetic.frqbeg {} magnetic.frqend {} magnetic.giao 0 magnetic.lifetime {} magnetic.nfreq {} magnetic.niter {} magnetic.old 0 magnetic.xc ALDA main.0_template {Quild_Geometry Optimization_default} mbh.blocks {} mcd.ab 0 mcd.b1 {} mcd.b2 {} mcd.c 0 mcd.direct 1 mcd.mcdout Minimal mcd.nb {} mcd.nmcdterm {} mcd.nt {} mcd.select {} mcd.t1 {} mcd.t2 {} mecp.calculate 0 memory.shared 1 moleculetab.0 Mol-1 mopac.calclocalorbitals 0 mopac.efield {} mopac.keywords {} mopac.model PM7 mopac.mozyme 0 mopac.properties.pka 0 mopac.properties.staticpolarizability 0 mopac.runtype {Geometry Optimization} mopac.scf.campkingconverger 0 mopac.scf.convergencethreshold 1.0E-4 mopac.scf.maxiterations 2000 mopac.showoutput 0 mopac.solvation.enabled 0 mopac.solvation.nspa 42 mopac.solvation.solvent.eps {} mopac.solvation.solvent.name Water mopac.solvation.solvent.rad {} mopac.sparkles 0 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.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 newmm.forcefield Tripos5.2 newmm.forcefieldfile {} newmm.maxgradient {} newmm.mxgeo 1000 newmm.showoutput 0 newmm.unlocked 1 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 Quild occupation 0 openbabel.forcefield UFF openbabel.showoutput 0 openbabel.task Minimize openbabel.unlocked 1 ord.accel 1 ord.aoresponse 0 ord.calculate 0 ord.conv {} ord.cyc 1 ord.fitaoderiv 0 ord.frqbeg 2.10393 ord.frqend 2.10393 ord.giao 0 ord.lifetime {} ord.nfreq 1 ord.niter {} ord.xc ALDA 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.frqbeg {} polar.frqend {} polar.lifetime {} polar.nfreq {} polar.niter {} polar.xc ALDA print.alleps 0 print.fmat 0 print.fmatsfo 0 print.fragrot 0 print.fragsfo 0 print.functions 1 print.logfile 0 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 20.0 qe.electrons.convthr {} qe.electrons.diagonalization Davidson qe.electrons.electronmaxstep {} qe.electrons.mixingbeta {} qe.electrons.mixingmode Plain qe.exxfraction {} qe.forces 0 qe.geometry.converge.e {} qe.geometry.converge.force {} qe.geometry.maxiter {} qe.inputdft {} qe.nbands {} qe.nk1 10 qe.nk2 10 qe.nk3 10 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 {} qmmm.elstat None qmmm.fixmmgeometry 0 qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff} qmmm.maxgradient {} qmmm.maxsteps 5000 qmmm.mmnotconverged Continue qmmm.optimize ConjugateGradient qmmm.outputlevel Normal qmmm.partition AddRemove qmmm.printcycles 10 qmmm.warninglevel ReportSevere,StopFatal quild.boxradius {} quild.cvg_enr {} quild.cvg_grd {} quild.cvg_stp {} quild.freeze -1 quild.freqnumerical 0 quild.idcvg HessianGradient quild.mxgeo {} quild.runtype {Geometry Optimization} raman.calculate 0 raman.lifetime {} raman.method None raman.xc ALDA reaxams.charges.converge.charge 1.0e-6 reaxams.charges.predictor.method Simple reaxams.charges.solver {Sparse CG} reaxams.forcefield {} reaxams.nonreactive 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.frqbeg {} response.frqend {} response.higherdisp 0 response.hypfreq 0.0656 response.vanderwaals 10 restart.adffile {} restart.fullpathrestart 0 restart.nogeo 0 restart.nohes 0 restart.noscf 0 restart.selectfile { } restraint,bytask,SinglePoint {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask SinglePoint restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0} restraint,bytask,init {restraintsfixed {} restraintswall.height 100.0 restraintsdistance,n 0 restraintswall.axisindex 3 restraints.yes 0 restraintstask init restraintswall.show 1 restraintswall.coord 0.0 restraintsangle,n 0 restraintswall.halfwidth 1.0 restraintsdihedral,n 0 restraintsblocks {} restraintsbondregion {} restraintssumdist,+,n 0 restraintswall.on 0 restraintssumdist,-,n 0} restraints.yes 0 restraintsangle,n 0 restraintsblocks {} restraintsbondregion {} restraintsdihedral,n 0 restraintsdistance,n 0 restraintsfixed {} restraintssumdist,+,n 0 restraintssumdist,-,n 0 restraintstask SinglePoint restraintswall.axisindex 3 restraintswall.coord 0.0 restraintswall.halfwidth 1.0 restraintswall.height 100.0 restraintswall.on 0 restraintswall.show 1 runscript {} runscript.unlocked 1 save.0_tape41 1 save.1_tape10 0 save.2_tape11 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 {} 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 None solvation.scf.1_when VAR solvation.scf.2_how ALL solvation.scf.3_howto 0.1 solvation.sm12solvent None solvation.solv.1eps {} solvation.solv.2rad {} solvation.solv.4emp {} solvation.solv.5cav0 0.0 solvation.solv.6cav1 0.0067639 solvation.solv.nonelst 1 solvation.solvent None solvation.surf.1_surf Delley spinflip {} 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 tsrc {} uff.atomtypesfile mmatomtypes_db uff.database general_db uff.elementsfile elements_db uff.guibonds 1 uff.library UFF uff.runtype {Geometry Optimization} uff.showoutput 0 uff.unlocked 1 units.angle Degree units.length Angstrom usertext {} vanderwaals.calculate 0 vasp.chgcarfile {} vasp.energychoice {Free Energy} vasp.energycutoff 400.0 vasp.incarfile {} vasp.initialize {} vasp.kpointsfile {} vasp.kpointsorigin Monkhorst-Pack vasp.ldau 0 vasp.ldautype 2 vasp.lmaxmix 2 vasp.misc {} vasp.nk1 1 vasp.nk2 1 vasp.nk3 1 vasp.occupation Gaussian vasp.onlypreprocessing 0 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.verbosity 0 vasp.xc Auto warnScalableSCF 1 xas.calculate 0 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 GGA:OPBE xc.rangesep.alpha {} xc.rangesep.beta {} xc.rangesep.gamma {} zfs 0 zfs.spinspin 0} 4,label {ADF 1} 4,owner Quild 4,type ADF activedescription 1 descriptions {1 2 3 4} previousdescription 1}

Quild
{1,action Total 1,desc,1 {} 1,desc,2 4 1,desclabel,1 {} 1,desclabel,2 {ADF 1} 1,region,1 1 1,region,2 1 1,regionlabel,1 All 1,regionlabel,2 All 2,action Replace 2,desc,1 {} 2,desc,2 {} 2,desclabel,1 {} 2,desclabel,2 {} 2,region,1 1 2,region,2 1 2,regionlabel,1 All 2,regionlabel,2 All actions 1 autoadded {} freezelabel Nothing}

QMMM
{1,action QM 1,desc {} 1,desclabel {} 1,region {} 1,regionlabel {} 1,w .rframe.nb.bf.9.panel.scrolled.a1 actions 1}

ORCA
{}

Fde
{fderegs {} freezelabel Nothing}

TRegime
{regimes {}}

VRegime
{NumberOfLists 0}

ERegime
{NumberOfLists 0}

Builder
{1,center 1 1,molecule {} 1,number 1 1,type Current 2,molecule {} 2,number 100 2,type {Fill box with:} structures {1 2}}

VTKShowBondsToHidden
0