inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'npt'
temperature
300.0d0
pressure
95.0d0
nmolty
3
nmolectyp
1 96 200
numboxes
2
stepstyle
'cycles'
nstep
1
printfreq
1   
blocksize
2000
moviefreq
100000
backupfreq
1000
runoutput
'full'
pdb_output_freq
1
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_CatlowFaux
classical_potential
'Exponential-12-6'       
classical_mixrule
'Explicit'
lshift
.true.
ltailc
.false.
rmin  
0.5d0 
rcut  
12.0d0
rcutin 
6.0d0 
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp 
5.6d0
kmax
5
dielect
1.0d0
linit   
.false. 
initboxtype
'dimensions'
initstyle
'coords' 'coords' 'none'
'none' 'none' 'full cbmc'
initlattice
'none' 'none' 'simple cubic'
'none' 'none' 'simple cubic'
initmol
1 96 0
0 0 200
inix iniy iniz
10   10   1
6    6    6
hmatrix
24.555d0 0.0d0 0.0d0 
0.0d0 24.555d0 0.0d0
0.0d0 0.0d0 24.555d0
70.0 0.0d0 0.0d0
0.0d0 70.0 0.0d0
0.0d0 0.0d0 70.0
pmvol     
0.005d0   
          pmvlpr
          0.0d0 1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pm2boxcbswap
0.05d0
          pm2cbswmt
          0.0d0 0.0d0 1.0d0
          pm2cbswpr
          1.0d0
pm1boxcbswap
0.10d0
          pm1cbswmt
          0.0d0 0.0d0 1.0d0
pmcb
0.33d0
          pmcbmt
          0.0d0 0.0d0 1.0d0 
          pmall
          0.0d0 0.0d0 0.0d0
pmtraat
0.335d0
          pmtamt
          1.0d0 0.0d0 0.0d0
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
0.67d0
          pmtcmt
          0.0d0 0.0 1.0d0      	
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt  
          0.0d0 0.0d0 1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform' 'uniform' 'uniform'
'uniform' 'uniform' 'uniform'
nch_nb_one
1 1 10
nch_nb
1 1 10
cbmc_dihedral_generation
'ideal'
nch_tor
1 1 100
nch_tor_connect
1 1 100
cbmc_bend_generation
'ideal'
nch_bend_a
1 1 1000
nch_bend_b
1 1 1000
cbmc_bond_generation
'r^2 with bounds'
vibrang
0.85 1.15	
nch_vib
1 1 1000
two_bond_fixed_endpoint_bias_style
'analytic Boltzmann dihedral energy sum'
three_bond_fixed_endpoint_bias_style
'analytic using max and min 2-4 distance'
input_style
'basic connectivity map'
nunit
576
nmaxcbmc
576
lpdbnames
F
forcefield
'CatlowFaux'
charge_assignment
'manual'
unit ntype qqatom
 1 'OZ    '  -1.86875
vibration
 2
 389 524
improper torsion
 0
unit ntype qqatom
 2 'OZ    '  -1.86875
vibration
 2
 421 494
improper torsion
 0
unit ntype qqatom
 3 'OZ    '  -1.86875
vibration
 2
 451 557
improper torsion
 0
unit ntype qqatom
 4 'OZ    '  -1.86875
vibration
 2
 454 556
improper torsion
 0
unit ntype qqatom
 5 'OZ    '  -1.86875
vibration
 2
 408 514
improper torsion
 0
unit ntype qqatom
 6 'OZ    '  -1.86875
vibration
 2
 410 513
improper torsion
 0
unit ntype qqatom
 7 'OZ    '  -1.86875
vibration
 2
 450 505
improper torsion
 0
unit ntype qqatom
 8 'OZ    '  -1.86875
vibration
 2
 402 554
improper torsion
 0
unit ntype qqatom
 9 'OZ    '  -1.86875
vibration
 2
 459 524
improper torsion
 0
unit ntype qqatom
 10 'OZ    '  -1.86875
vibration
 2
 421 563
improper torsion
 0
unit ntype qqatom
 11 'OZ    '  -1.86875
vibration
 2
 451 497
improper torsion
 0
unit ntype qqatom
 12 'OZ    '  -1.86875
vibration
 2
 394 556
improper torsion
 0
unit ntype qqatom
 13 'OZ    '  -1.86875
vibration
 2
 408 501
improper torsion
 0
unit ntype qqatom
 14 'OZ    '  -1.86875
vibration
 2
 398 513
improper torsion
 0
unit ntype qqatom
 15 'OZ    '  -1.86875
vibration
 2
 460 505
improper torsion
 0
unit ntype qqatom
 16 'OZ    '  -1.86875
vibration
 2
 402 565
improper torsion
 0
unit ntype qqatom
 17 'OZ    '  -1.86875
vibration
 2
 387 524
improper torsion
 0
unit ntype qqatom
 18 'OZ    '  -1.86875
vibration
 2
 421 492
improper torsion
 0
unit ntype qqatom
 19 'OZ    '  -1.86875
vibration
 2
 451 540
improper torsion
 0
unit ntype qqatom
 20 'OZ    '  -1.86875
vibration
 2
 436 556
improper torsion
 0
unit ntype qqatom
 21 'OZ    '  -1.86875
vibration
 2
 408 548
improper torsion
 0
unit ntype qqatom
 22 'OZ    '  -1.86875
vibration
 2
 445 513
improper torsion
 0
unit ntype qqatom
 23 'OZ    '  -1.86875
vibration
 2
 428 505
improper torsion
 0
unit ntype qqatom
 24 'OZ    '  -1.86875
vibration
 2
 402 533
improper torsion
 0
unit ntype qqatom
 25 'OZ    '  -1.86875
vibration
 2
 459 491
improper torsion
 0
unit ntype qqatom
 26 'OZ    '  -1.86875
vibration
 2
 388 563
improper torsion
 0
unit ntype qqatom
 27 'OZ    '  -1.86875
vibration
 2
 467 497
improper torsion
 0
unit ntype qqatom
 28 'OZ    '  -1.86875
vibration
 2
 394 572
improper torsion
 0
unit ntype qqatom
 29 'OZ    '  -1.86875
vibration
 2
 415 501
improper torsion
 0
unit ntype qqatom
 30 'OZ    '  -1.86875
vibration
 2
 398 520
improper torsion
 0
unit ntype qqatom
 31 'OZ    '  -1.86875
vibration
 2
 460 564
improper torsion
 0
unit ntype qqatom
 32 'OZ    '  -1.86875
vibration
 2
 461 565
improper torsion
 0
unit ntype qqatom
 33 'OZ    '  -1.86875
vibration
 2
 459 515
improper torsion
 0
unit ntype qqatom
 34 'OZ    '  -1.86875
vibration
 2
 412 563
improper torsion
 0
unit ntype qqatom
 35 'OZ    '  -1.86875
vibration
 2
 399 497
improper torsion
 0
unit ntype qqatom
 36 'OZ    '  -1.86875
vibration
 2
 394 504
improper torsion
 0
unit ntype qqatom
 37 'OZ    '  -1.86875
vibration
 2
 444 501
improper torsion
 0
unit ntype qqatom
 38 'OZ    '  -1.86875
vibration
 2
 398 549
improper torsion
 0
unit ntype qqatom
 39 'OZ    '  -1.86875
vibration
 2
 460 568
improper torsion
 0
unit ntype qqatom
 40 'OZ    '  -1.86875
vibration
 2
 465 565
improper torsion
 0
unit ntype qqatom
 41 'OZ    '  -1.86875
vibration
 2
 391 515
improper torsion
 0
unit ntype qqatom
 42 'OZ    '  -1.86875
vibration
 2
 412 496
improper torsion
 0
unit ntype qqatom
 43 'OZ    '  -1.86875
vibration
 2
 399 561
improper torsion
 0
unit ntype qqatom
 44 'OZ    '  -1.86875
vibration
 2
 458 504
improper torsion
 0
unit ntype qqatom
 45 'OZ    '  -1.86875
vibration
 2
 444 512
improper torsion
 0
unit ntype qqatom
 46 'OZ    '  -1.86875
vibration
 2
 409 549
improper torsion
 0
unit ntype qqatom
 47 'OZ    '  -1.86875
vibration
 2
 448 568
improper torsion
 0
unit ntype qqatom
 48 'OZ    '  -1.86875
vibration
 2
 465 553
improper torsion
 0
unit ntype qqatom
 49 'OZ    '  -1.86875
vibration
 2
 387 515
improper torsion
 0
unit ntype qqatom
 50 'OZ    '  -1.86875
vibration
 2
 412 492
improper torsion
 0
unit ntype qqatom
 51 'OZ    '  -1.86875
vibration
 2
 399 540
improper torsion
 0
unit ntype qqatom
 52 'OZ    '  -1.86875
vibration
 2
 436 504
improper torsion
 0
unit ntype qqatom
 53 'OZ    '  -1.86875
vibration
 2
 444 548
improper torsion
 0
unit ntype qqatom
 54 'OZ    '  -1.86875
vibration
 2
 445 549
improper torsion
 0
unit ntype qqatom
 55 'OZ    '  -1.86875
vibration
 2
 428 568
improper torsion
 0
unit ntype qqatom
 56 'OZ    '  -1.86875
vibration
 2
 465 533
improper torsion
 0
unit ntype qqatom
 57 'OZ    '  -1.86875
vibration
 2
 387 485
improper torsion
 0
unit ntype qqatom
 58 'OZ    '  -1.86875
vibration
 2
 478 492
improper torsion
 0
unit ntype qqatom
 59 'OZ    '  -1.86875
vibration
 2
 476 540
improper torsion
 0
unit ntype qqatom
 60 'OZ    '  -1.86875
vibration
 2
 436 483
improper torsion
 0
unit ntype qqatom
 61 'OZ    '  -1.86875
vibration
 2
 420 548
improper torsion
 0
unit ntype qqatom
 62 'OZ    '  -1.86875
vibration
 2
 445 525
improper torsion
 0
unit ntype qqatom
 63 'OZ    '  -1.86875
vibration
 2
 428 571
improper torsion
 0
unit ntype qqatom
 64 'OZ    '  -1.86875
vibration
 2
 468 533
improper torsion
 0
unit ntype qqatom
 65 'OZ    '  -1.86875
vibration
 2
 389 530
improper torsion
 0
unit ntype qqatom
 66 'OZ    '  -1.86875
vibration
 2
 427 494
improper torsion
 0
unit ntype qqatom
 67 'OZ    '  -1.86875
vibration
 2
 422 557
improper torsion
 0
unit ntype qqatom
 68 'OZ    '  -1.86875
vibration
 2
 454 527
improper torsion
 0
unit ntype qqatom
 69 'OZ    '  -1.86875
vibration
 2
 393 514
improper torsion
 0
unit ntype qqatom
 70 'OZ    '  -1.86875
vibration
 2
 410 498
improper torsion
 0
unit ntype qqatom
 71 'OZ    '  -1.86875
vibration
 2
 450 573
improper torsion
 0
unit ntype qqatom
 72 'OZ    '  -1.86875
vibration
 2
 470 554
improper torsion
 0
unit ntype qqatom
 73 'OZ    '  -1.86875
vibration
 2
 389 532
improper torsion
 0
unit ntype qqatom
 74 'OZ    '  -1.86875
vibration
 2
 429 494
improper torsion
 0
unit ntype qqatom
 75 'OZ    '  -1.86875
vibration
 2
 437 557
improper torsion
 0
unit ntype qqatom
 76 'OZ    '  -1.86875
vibration
 2
 454 542
improper torsion
 0
unit ntype qqatom
 77 'OZ    '  -1.86875
vibration
 2
 442 514
improper torsion
 0
unit ntype qqatom
 78 'OZ    '  -1.86875
vibration
 2
 410 547
improper torsion
 0
unit ntype qqatom
 79 'OZ    '  -1.86875
vibration
 2
 450 521
improper torsion
 0
unit ntype qqatom
 80 'OZ    '  -1.86875
vibration
 2
 418 554
improper torsion
 0
unit ntype qqatom
 81 'OZ    '  -1.86875
vibration
 2
 469 491
improper torsion
 0
unit ntype qqatom
 82 'OZ    '  -1.86875
vibration
 2
 388 574
improper torsion
 0
unit ntype qqatom
 83 'OZ    '  -1.86875
vibration
 2
 467 546
improper torsion
 0
unit ntype qqatom
 84 'OZ    '  -1.86875
vibration
 2
 443 572
improper torsion
 0
unit ntype qqatom
 85 'OZ    '  -1.86875
vibration
 2
 415 493
improper torsion
 0
unit ntype qqatom
 86 'OZ    '  -1.86875
vibration
 2
 390 520
improper torsion
 0
unit ntype qqatom
 87 'OZ    '  -1.86875
vibration
 2
 424 564
improper torsion
 0
unit ntype qqatom
 88 'OZ    '  -1.86875
vibration
 2
 461 529
improper torsion
 0
unit ntype qqatom
 89 'OZ    '  -1.86875
vibration
 2
 401 491
improper torsion
 0
unit ntype qqatom
 90 'OZ    '  -1.86875
vibration
 2
 388 506
improper torsion
 0
unit ntype qqatom
 91 'OZ    '  -1.86875
vibration
 2
 467 489
improper torsion
 0
unit ntype qqatom
 92 'OZ    '  -1.86875
vibration
 2
 386 572
improper torsion
 0
unit ntype qqatom
 93 'OZ    '  -1.86875
vibration
 2
 415 559
improper torsion
 0
unit ntype qqatom
 94 'OZ    '  -1.86875
vibration
 2
 456 520
improper torsion
 0
unit ntype qqatom
 95 'OZ    '  -1.86875
vibration
 2
 471 564
improper torsion
 0
unit ntype qqatom
 96 'OZ    '  -1.86875
vibration
 2
 461 576
improper torsion
 0
unit ntype qqatom
 97 'OZ    '  -1.86875
vibration
 2
 391 534
improper torsion
 0
unit ntype qqatom
 98 'OZ    '  -1.86875
vibration
 2
 431 496
improper torsion
 0
unit ntype qqatom
 99 'OZ    '  -1.86875
vibration
 2
 417 561
improper torsion
 0
unit ntype qqatom
 100 'OZ    '  -1.86875
vibration
 2
 458 522
improper torsion
 0
unit ntype qqatom
 101 'OZ    '  -1.86875
vibration
 2
 397 512
improper torsion
 0
unit ntype qqatom
 102 'OZ    '  -1.86875
vibration
 2
 409 502
improper torsion
 0
unit ntype qqatom
 103 'OZ    '  -1.86875
vibration
 2
 448 566
improper torsion
 0
unit ntype qqatom
 104 'OZ    '  -1.86875
vibration
 2
 463 553
improper torsion
 0
unit ntype qqatom
 105 'OZ    '  -1.86875
vibration
 2
 391 536
improper torsion
 0
unit ntype qqatom
 106 'OZ    '  -1.86875
vibration
 2
 433 496
improper torsion
 0
unit ntype qqatom
 107 'OZ    '  -1.86875
vibration
 2
 439 561
improper torsion
 0
unit ntype qqatom
 108 'OZ    '  -1.86875
vibration
 2
 458 543
improper torsion
 0
unit ntype qqatom
 109 'OZ    '  -1.86875
vibration
 2
 440 512
improper torsion
 0
unit ntype qqatom
 110 'OZ    '  -1.86875
vibration
 2
 409 545
improper torsion
 0
unit ntype qqatom
 111 'OZ    '  -1.86875
vibration
 2
 448 519
improper torsion
 0
unit ntype qqatom
 112 'OZ    '  -1.86875
vibration
 2
 416 553
improper torsion
 0
unit ntype qqatom
 113 'OZ    '  -1.86875
vibration
 2
 476 484
improper torsion
 0
unit ntype qqatom
 114 'OZ    '  -1.86875
vibration
 2
 479 483
improper torsion
 0
unit ntype qqatom
 115 'OZ    '  -1.86875
vibration
 2
 403 485
improper torsion
 0
unit ntype qqatom
 116 'OZ    '  -1.86875
vibration
 2
 478 508
improper torsion
 0
unit ntype qqatom
 117 'OZ    '  -1.86875
vibration
 2
 420 555
improper torsion
 0
unit ntype qqatom
 118 'OZ    '  -1.86875
vibration
 2
 452 525
improper torsion
 0
unit ntype qqatom
 119 'OZ    '  -1.86875
vibration
 2
 474 571
improper torsion
 0
unit ntype qqatom
 120 'OZ    '  -1.86875
vibration
 2
 468 481
improper torsion
 0
unit ntype qqatom
 121 'OZ    '  -1.86875
vibration
 2
 475 485
improper torsion
 0
unit ntype qqatom
 122 'OZ    '  -1.86875
vibration
 2
 478 488
improper torsion
 0
unit ntype qqatom
 123 'OZ    '  -1.86875
vibration
 2
 476 550
improper torsion
 0
unit ntype qqatom
 124 'OZ    '  -1.86875
vibration
 2
 447 483
improper torsion
 0
unit ntype qqatom
 125 'OZ    '  -1.86875
vibration
 2
 420 486
improper torsion
 0
unit ntype qqatom
 126 'OZ    '  -1.86875
vibration
 2
 480 525
improper torsion
 0
unit ntype qqatom
 127 'OZ    '  -1.86875
vibration
 2
 430 571
improper torsion
 0
unit ntype qqatom
 128 'OZ    '  -1.86875
vibration
 2
 468 535
improper torsion
 0
unit ntype qqatom
 129 'OZ    '  -1.86875
vibration
 2
 469 530
improper torsion
 0
unit ntype qqatom
 130 'OZ    '  -1.86875
vibration
 2
 427 574
improper torsion
 0
unit ntype qqatom
 131 'OZ    '  -1.86875
vibration
 2
 422 546
improper torsion
 0
unit ntype qqatom
 132 'OZ    '  -1.86875
vibration
 2
 443 527
improper torsion
 0
unit ntype qqatom
 133 'OZ    '  -1.86875
vibration
 2
 393 493
improper torsion
 0
unit ntype qqatom
 134 'OZ    '  -1.86875
vibration
 2
 390 498
improper torsion
 0
unit ntype qqatom
 135 'OZ    '  -1.86875
vibration
 2
 424 573
improper torsion
 0
unit ntype qqatom
 136 'OZ    '  -1.86875
vibration
 2
 470 529
improper torsion
 0
unit ntype qqatom
 137 'OZ    '  -1.86875
vibration
 2
 401 534
improper torsion
 0
unit ntype qqatom
 138 'OZ    '  -1.86875
vibration
 2
 431 506
improper torsion
 0
unit ntype qqatom
 139 'OZ    '  -1.86875
vibration
 2
 417 489
improper torsion
 0
unit ntype qqatom
 140 'OZ    '  -1.86875
vibration
 2
 386 522
improper torsion
 0
unit ntype qqatom
 141 'OZ    '  -1.86875
vibration
 2
 397 559
improper torsion
 0
unit ntype qqatom
 142 'OZ    '  -1.86875
vibration
 2
 456 502
improper torsion
 0
unit ntype qqatom
 143 'OZ    '  -1.86875
vibration
 2
 471 566
improper torsion
 0
unit ntype qqatom
 144 'OZ    '  -1.86875
vibration
 2
 463 576
improper torsion
 0
unit ntype qqatom
 145 'OZ    '  -1.86875
vibration
 2
 403 536
improper torsion
 0
unit ntype qqatom
 146 'OZ    '  -1.86875
vibration
 2
 433 508
improper torsion
 0
unit ntype qqatom
 147 'OZ    '  -1.86875
vibration
 2
 439 484
improper torsion
 0
unit ntype qqatom
 148 'OZ    '  -1.86875
vibration
 2
 479 543
improper torsion
 0
unit ntype qqatom
 149 'OZ    '  -1.86875
vibration
 2
 440 555
improper torsion
 0
unit ntype qqatom
 150 'OZ    '  -1.86875
vibration
 2
 452 545
improper torsion
 0
unit ntype qqatom
 151 'OZ    '  -1.86875
vibration
 2
 474 519
improper torsion
 0
unit ntype qqatom
 152 'OZ    '  -1.86875
vibration
 2
 416 481
improper torsion
 0
unit ntype qqatom
 153 'OZ    '  -1.86875
vibration
 2
 475 532
improper torsion
 0
unit ntype qqatom
 154 'OZ    '  -1.86875
vibration
 2
 429 488
improper torsion
 0
unit ntype qqatom
 155 'OZ    '  -1.86875
vibration
 2
 437 550
improper torsion
 0
unit ntype qqatom
 156 'OZ    '  -1.86875
vibration
 2
 447 542
improper torsion
 0
unit ntype qqatom
 157 'OZ    '  -1.86875
vibration
 2
 442 486
improper torsion
 0
unit ntype qqatom
 158 'OZ    '  -1.86875
vibration
 2
 480 547
improper torsion
 0
unit ntype qqatom
 159 'OZ    '  -1.86875
vibration
 2
 430 521
improper torsion
 0
unit ntype qqatom
 160 'OZ    '  -1.86875
vibration
 2
 418 535
improper torsion
 0
unit ntype qqatom
 161 'OZ    '  -1.86875
vibration
 2
 457 530
improper torsion
 0
unit ntype qqatom
 162 'OZ    '  -1.86875
vibration
 2
 427 562
improper torsion
 0
unit ntype qqatom
 163 'OZ    '  -1.86875
vibration
 2
 422 509
improper torsion
 0
unit ntype qqatom
 164 'OZ    '  -1.86875
vibration
 2
 405 527
improper torsion
 0
unit ntype qqatom
 165 'OZ    '  -1.86875
vibration
 2
 393 526
improper torsion
 0
unit ntype qqatom
 166 'OZ    '  -1.86875
vibration
 2
 423 498
improper torsion
 0
unit ntype qqatom
 167 'OZ    '  -1.86875
vibration
 2
 432 573
improper torsion
 0
unit ntype qqatom
 168 'OZ    '  -1.86875
vibration
 2
 470 537
improper torsion
 0
unit ntype qqatom
 169 'OZ    '  -1.86875
vibration
 2
 457 532
improper torsion
 0
unit ntype qqatom
 170 'OZ    '  -1.86875
vibration
 2
 429 562
improper torsion
 0
unit ntype qqatom
 171 'OZ    '  -1.86875
vibration
 2
 437 509
improper torsion
 0
unit ntype qqatom
 172 'OZ    '  -1.86875
vibration
 2
 405 542
improper torsion
 0
unit ntype qqatom
 173 'OZ    '  -1.86875
vibration
 2
 442 526
improper torsion
 0
unit ntype qqatom
 174 'OZ    '  -1.86875
vibration
 2
 423 547
improper torsion
 0
unit ntype qqatom
 175 'OZ    '  -1.86875
vibration
 2
 432 521
improper torsion
 0
unit ntype qqatom
 176 'OZ    '  -1.86875
vibration
 2
 418 537
improper torsion
 0
unit ntype qqatom
 177 'OZ    '  -1.86875
vibration
 2
 469 541
improper torsion
 0
unit ntype qqatom
 178 'OZ    '  -1.86875
vibration
 2
 438 574
improper torsion
 0
unit ntype qqatom
 179 'OZ    '  -1.86875
vibration
 2
 406 546
improper torsion
 0
unit ntype qqatom
 180 'OZ    '  -1.86875
vibration
 2
 443 511
improper torsion
 0
unit ntype qqatom
 181 'OZ    '  -1.86875
vibration
 2
 466 493
improper torsion
 0
unit ntype qqatom
 182 'OZ    '  -1.86875
vibration
 2
 390 570
improper torsion
 0
unit ntype qqatom
 183 'OZ    '  -1.86875
vibration
 2
 424 495
improper torsion
 0
unit ntype qqatom
 184 'OZ    '  -1.86875
vibration
 2
 392 529
improper torsion
 0
unit ntype qqatom
 185 'OZ    '  -1.86875
vibration
 2
 401 541
improper torsion
 0
unit ntype qqatom
 186 'OZ    '  -1.86875
vibration
 2
 438 506
improper torsion
 0
unit ntype qqatom
 187 'OZ    '  -1.86875
vibration
 2
 406 489
improper torsion
 0
unit ntype qqatom
 188 'OZ    '  -1.86875
vibration
 2
 386 511
improper torsion
 0
unit ntype qqatom
 189 'OZ    '  -1.86875
vibration
 2
 466 559
improper torsion
 0
unit ntype qqatom
 190 'OZ    '  -1.86875
vibration
 2
 456 570
improper torsion
 0
unit ntype qqatom
 191 'OZ    '  -1.86875
vibration
 2
 471 495
improper torsion
 0
unit ntype qqatom
 192 'OZ    '  -1.86875
vibration
 2
 392 576
improper torsion
 0
unit ntype qqatom
 193 'OZ    '  -1.86875
vibration
 2
 455 534
improper torsion
 0
unit ntype qqatom
 194 'OZ    '  -1.86875
vibration
 2
 431 560
improper torsion
 0
unit ntype qqatom
 195 'OZ    '  -1.86875
vibration
 2
 417 510
improper torsion
 0
unit ntype qqatom
 196 'OZ    '  -1.86875
vibration
 2
 407 522
improper torsion
 0
unit ntype qqatom
 197 'OZ    '  -1.86875
vibration
 2
 397 538
improper torsion
 0
unit ntype qqatom
 198 'OZ    '  -1.86875
vibration
 2
 435 502
improper torsion
 0
unit ntype qqatom
 199 'OZ    '  -1.86875
vibration
 2
 426 566
improper torsion
 0
unit ntype qqatom
 200 'OZ    '  -1.86875
vibration
 2
 463 531
improper torsion
 0
unit ntype qqatom
 201 'OZ    '  -1.86875
vibration
 2
 455 536
improper torsion
 0
unit ntype qqatom
 202 'OZ    '  -1.86875
vibration
 2
 433 560
improper torsion
 0
unit ntype qqatom
 203 'OZ    '  -1.86875
vibration
 2
 439 510
improper torsion
 0
unit ntype qqatom
 204 'OZ    '  -1.86875
vibration
 2
 407 543
improper torsion
 0
unit ntype qqatom
 205 'OZ    '  -1.86875
vibration
 2
 440 538
improper torsion
 0
unit ntype qqatom
 206 'OZ    '  -1.86875
vibration
 2
 435 545
improper torsion
 0
unit ntype qqatom
 207 'OZ    '  -1.86875
vibration
 2
 426 519
improper torsion
 0
unit ntype qqatom
 208 'OZ    '  -1.86875
vibration
 2
 416 531
improper torsion
 0
unit ntype qqatom
 209 'OZ    '  -1.86875
vibration
 2
 403 544
improper torsion
 0
unit ntype qqatom
 210 'OZ    '  -1.86875
vibration
 2
 441 508
improper torsion
 0
unit ntype qqatom
 211 'OZ    '  -1.86875
vibration
 2
 411 484
improper torsion
 0
unit ntype qqatom
 212 'OZ    '  -1.86875
vibration
 2
 479 516
improper torsion
 0
unit ntype qqatom
 213 'OZ    '  -1.86875
vibration
 2
 474 487
improper torsion
 0
unit ntype qqatom
 214 'OZ    '  -1.86875
vibration
 2
 473 481
improper torsion
 0
unit ntype qqatom
 215 'OZ    '  -1.86875
vibration
 2
 477 555
improper torsion
 0
unit ntype qqatom
 216 'OZ    '  -1.86875
vibration
 2
 452 482
improper torsion
 0
unit ntype qqatom
 217 'OZ    '  -1.86875
vibration
 2
 475 544
improper torsion
 0
unit ntype qqatom
 218 'OZ    '  -1.86875
vibration
 2
 441 488
improper torsion
 0
unit ntype qqatom
 219 'OZ    '  -1.86875
vibration
 2
 411 550
improper torsion
 0
unit ntype qqatom
 220 'OZ    '  -1.86875
vibration
 2
 447 516
improper torsion
 0
unit ntype qqatom
 221 'OZ    '  -1.86875
vibration
 2
 477 486
improper torsion
 0
unit ntype qqatom
 222 'OZ    '  -1.86875
vibration
 2
 480 482
improper torsion
 0
unit ntype qqatom
 223 'OZ    '  -1.86875
vibration
 2
 430 487
improper torsion
 0
unit ntype qqatom
 224 'OZ    '  -1.86875
vibration
 2
 473 535
improper torsion
 0
unit ntype qqatom
 225 'OZ    '  -1.86875
vibration
 2
 457 523
improper torsion
 0
unit ntype qqatom
 226 'OZ    '  -1.86875
vibration
 2
 419 562
improper torsion
 0
unit ntype qqatom
 227 'OZ    '  -1.86875
vibration
 2
 453 509
improper torsion
 0
unit ntype qqatom
 228 'OZ    '  -1.86875
vibration
 2
 405 558
improper torsion
 0
unit ntype qqatom
 229 'OZ    '  -1.86875
vibration
 2
 413 526
improper torsion
 0
unit ntype qqatom
 230 'OZ    '  -1.86875
vibration
 2
 423 518
improper torsion
 0
unit ntype qqatom
 231 'OZ    '  -1.86875
vibration
 2
 432 507
improper torsion
 0
unit ntype qqatom
 232 'OZ    '  -1.86875
vibration
 2
 404 537
improper torsion
 0
unit ntype qqatom
 233 'OZ    '  -1.86875
vibration
 2
 464 523
improper torsion
 0
unit ntype qqatom
 234 'OZ    '  -1.86875
vibration
 2
 419 569
improper torsion
 0
unit ntype qqatom
 235 'OZ    '  -1.86875
vibration
 2
 453 499
improper torsion
 0
unit ntype qqatom
 236 'OZ    '  -1.86875
vibration
 2
 396 558
improper torsion
 0
unit ntype qqatom
 237 'OZ    '  -1.86875
vibration
 2
 413 503
improper torsion
 0
unit ntype qqatom
 238 'OZ    '  -1.86875
vibration
 2
 400 518
improper torsion
 0
unit ntype qqatom
 239 'OZ    '  -1.86875
vibration
 2
 462 507
improper torsion
 0
unit ntype qqatom
 240 'OZ    '  -1.86875
vibration
 2
 404 567
improper torsion
 0
unit ntype qqatom
 241 'OZ    '  -1.86875
vibration
 2
 385 523
improper torsion
 0
unit ntype qqatom
 242 'OZ    '  -1.86875
vibration
 2
 419 490
improper torsion
 0
unit ntype qqatom
 243 'OZ    '  -1.86875
vibration
 2
 453 528
improper torsion
 0
unit ntype qqatom
 244 'OZ    '  -1.86875
vibration
 2
 425 558
improper torsion
 0
unit ntype qqatom
 245 'OZ    '  -1.86875
vibration
 2
 413 552
improper torsion
 0
unit ntype qqatom
 246 'OZ    '  -1.86875
vibration
 2
 449 518
improper torsion
 0
unit ntype qqatom
 247 'OZ    '  -1.86875
vibration
 2
 434 507
improper torsion
 0
unit ntype qqatom
 248 'OZ    '  -1.86875
vibration
 2
 404 539
improper torsion
 0
unit ntype qqatom
 249 'OZ    '  -1.86875
vibration
 2
 464 541
improper torsion
 0
unit ntype qqatom
 250 'OZ    '  -1.86875
vibration
 2
 438 569
improper torsion
 0
unit ntype qqatom
 251 'OZ    '  -1.86875
vibration
 2
 406 499
improper torsion
 0
unit ntype qqatom
 252 'OZ    '  -1.86875
vibration
 2
 396 511
improper torsion
 0
unit ntype qqatom
 253 'OZ    '  -1.86875
vibration
 2
 466 503
improper torsion
 0
unit ntype qqatom
 254 'OZ    '  -1.86875
vibration
 2
 400 570
improper torsion
 0
unit ntype qqatom
 255 'OZ    '  -1.86875
vibration
 2
 462 495
improper torsion
 0
unit ntype qqatom
 256 'OZ    '  -1.86875
vibration
 2
 392 567
improper torsion
 0
unit ntype qqatom
 257 'OZ    '  -1.86875
vibration
 2
 464 517
improper torsion
 0
unit ntype qqatom
 258 'OZ    '  -1.86875
vibration
 2
 414 569
improper torsion
 0
unit ntype qqatom
 259 'OZ    '  -1.86875
vibration
 2
 395 499
improper torsion
 0
unit ntype qqatom
 260 'OZ    '  -1.86875
vibration
 2
 396 500
improper torsion
 0
unit ntype qqatom
 261 'OZ    '  -1.86875
vibration
 2
 446 503
improper torsion
 0
unit ntype qqatom
 262 'OZ    '  -1.86875
vibration
 2
 400 551
improper torsion
 0
unit ntype qqatom
 263 'OZ    '  -1.86875
vibration
 2
 462 575
improper torsion
 0
unit ntype qqatom
 264 'OZ    '  -1.86875
vibration
 2
 472 567
improper torsion
 0
unit ntype qqatom
 265 'OZ    '  -1.86875
vibration
 2
 455 517
improper torsion
 0
unit ntype qqatom
 266 'OZ    '  -1.86875
vibration
 2
 414 560
improper torsion
 0
unit ntype qqatom
 267 'OZ    '  -1.86875
vibration
 2
 395 510
improper torsion
 0
unit ntype qqatom
 268 'OZ    '  -1.86875
vibration
 2
 407 500
improper torsion
 0
unit ntype qqatom
 269 'OZ    '  -1.86875
vibration
 2
 446 538
improper torsion
 0
unit ntype qqatom
 270 'OZ    '  -1.86875
vibration
 2
 435 551
improper torsion
 0
unit ntype qqatom
 271 'OZ    '  -1.86875
vibration
 2
 426 575
improper torsion
 0
unit ntype qqatom
 272 'OZ    '  -1.86875
vibration
 2
 472 531
improper torsion
 0
unit ntype qqatom
 273 'OZ    '  -1.86875
vibration
 2
 385 517
improper torsion
 0
unit ntype qqatom
 274 'OZ    '  -1.86875
vibration
 2
 414 490
improper torsion
 0
unit ntype qqatom
 275 'OZ    '  -1.86875
vibration
 2
 395 528
improper torsion
 0
unit ntype qqatom
 276 'OZ    '  -1.86875
vibration
 2
 425 500
improper torsion
 0
unit ntype qqatom
 277 'OZ    '  -1.86875
vibration
 2
 446 552
improper torsion
 0
unit ntype qqatom
 278 'OZ    '  -1.86875
vibration
 2
 449 551
improper torsion
 0
unit ntype qqatom
 279 'OZ    '  -1.86875
vibration
 2
 434 575
improper torsion
 0
unit ntype qqatom
 280 'OZ    '  -1.86875
vibration
 2
 472 539
improper torsion
 0
unit ntype qqatom
 281 'OZ    '  -1.86875
vibration
 2
 385 544
improper torsion
 0
unit ntype qqatom
 282 'OZ    '  -1.86875
vibration
 2
 441 490
improper torsion
 0
unit ntype qqatom
 283 'OZ    '  -1.86875
vibration
 2
 411 528
improper torsion
 0
unit ntype qqatom
 284 'OZ    '  -1.86875
vibration
 2
 425 516
improper torsion
 0
unit ntype qqatom
 285 'OZ    '  -1.86875
vibration
 2
 477 552
improper torsion
 0
unit ntype qqatom
 286 'OZ    '  -1.86875
vibration
 2
 449 482
improper torsion
 0
unit ntype qqatom
 287 'OZ    '  -1.86875
vibration
 2
 434 487
improper torsion
 0
unit ntype qqatom
 288 'OZ    '  -1.86875
vibration
 2
 473 539
improper torsion
 0
unit ntype qqatom
 289 'OZ    '  -1.86875
vibration
 2
 443 546
improper torsion
 0
unit ntype qqatom
 290 'OZ    '  -1.86875
vibration
 2
 406 511
improper torsion
 0
unit ntype qqatom
 291 'OZ    '  -1.86875
vibration
 2
 386 489
improper torsion
 0
unit ntype qqatom
 292 'OZ    '  -1.86875
vibration
 2
 467 572
improper torsion
 0
unit ntype qqatom
 293 'OZ    '  -1.86875
vibration
 2
 417 530
improper torsion
 0
unit ntype qqatom
 294 'OZ    '  -1.86875
vibration
 2
 427 522
improper torsion
 0
unit ntype qqatom
 295 'OZ    '  -1.86875
vibration
 2
 389 561
improper torsion
 0
unit ntype qqatom
 296 'OZ    '  -1.86875
vibration
 2
 458 494
improper torsion
 0
unit ntype qqatom
 297 'OZ    '  -1.86875
vibration
 2
 439 532
improper torsion
 0
unit ntype qqatom
 298 'OZ    '  -1.86875
vibration
 2
 429 543
improper torsion
 0
unit ntype qqatom
 299 'OZ    '  -1.86875
vibration
 2
 457 510
improper torsion
 0
unit ntype qqatom
 300 'OZ    '  -1.86875
vibration
 2
 407 562
improper torsion
 0
unit ntype qqatom
 301 'OZ    '  -1.86875
vibration
 2
 469 574
improper torsion
 0
unit ntype qqatom
 302 'OZ    '  -1.86875
vibration
 2
 438 541
improper torsion
 0
unit ntype qqatom
 303 'OZ    '  -1.86875
vibration
 2
 401 506
improper torsion
 0
unit ntype qqatom
 304 'OZ    '  -1.86875
vibration
 2
 388 491
improper torsion
 0
unit ntype qqatom
 305 'OZ    '  -1.86875
vibration
 2
 415 520
improper torsion
 0
unit ntype qqatom
 306 'OZ    '  -1.86875
vibration
 2
 390 493
improper torsion
 0
unit ntype qqatom
 307 'OZ    '  -1.86875
vibration
 2
 466 570
improper torsion
 0
unit ntype qqatom
 308 'OZ    '  -1.86875
vibration
 2
 456 559
improper torsion
 0
unit ntype qqatom
 309 'OZ    '  -1.86875
vibration
 2
 464 501
improper torsion
 0
unit ntype qqatom
 310 'OZ    '  -1.86875
vibration
 2
 398 569
improper torsion
 0
unit ntype qqatom
 311 'OZ    '  -1.86875
vibration
 2
 408 523
improper torsion
 0
unit ntype qqatom
 312 'OZ    '  -1.86875
vibration
 2
 419 513
improper torsion
 0
unit ntype qqatom
 313 'OZ    '  -1.86875
vibration
 2
 385 548
improper torsion
 0
unit ntype qqatom
 314 'OZ    '  -1.86875
vibration
 2
 445 490
improper torsion
 0
unit ntype qqatom
 315 'OZ    '  -1.86875
vibration
 2
 444 517
improper torsion
 0
unit ntype qqatom
 316 'OZ    '  -1.86875
vibration
 2
 414 549
improper torsion
 0
unit ntype qqatom
 317 'OZ    '  -1.86875
vibration
 2
 393 566
improper torsion
 0
unit ntype qqatom
 318 'OZ    '  -1.86875
vibration
 2
 463 498
improper torsion
 0
unit ntype qqatom
 319 'OZ    '  -1.86875
vibration
 2
 448 514
improper torsion
 0
unit ntype qqatom
 320 'OZ    '  -1.86875
vibration
 2
 410 553
improper torsion
 0
unit ntype qqatom
 321 'OZ    '  -1.86875
vibration
 2
 442 519
improper torsion
 0
unit ntype qqatom
 322 'OZ    '  -1.86875
vibration
 2
 416 547
improper torsion
 0
unit ntype qqatom
 323 'OZ    '  -1.86875
vibration
 2
 426 526
improper torsion
 0
unit ntype qqatom
 324 'OZ    '  -1.86875
vibration
 2
 423 531
improper torsion
 0
unit ntype qqatom
 325 'OZ    '  -1.86875
vibration
 2
 471 576
improper torsion
 0
unit ntype qqatom
 326 'OZ    '  -1.86875
vibration
 2
 392 495
improper torsion
 0
unit ntype qqatom
 327 'OZ    '  -1.86875
vibration
 2
 424 529
improper torsion
 0
unit ntype qqatom
 328 'OZ    '  -1.86875
vibration
 2
 461 564
improper torsion
 0
unit ntype qqatom
 329 'OZ    '  -1.86875
vibration
 2
 460 499
improper torsion
 0
unit ntype qqatom
 330 'OZ    '  -1.86875
vibration
 2
 396 565
improper torsion
 0
unit ntype qqatom
 331 'OZ    '  -1.86875
vibration
 2
 395 568
improper torsion
 0
unit ntype qqatom
 332 'OZ    '  -1.86875
vibration
 2
 465 500
improper torsion
 0
unit ntype qqatom
 333 'OZ    '  -1.86875
vibration
 2
 428 528
improper torsion
 0
unit ntype qqatom
 334 'OZ    '  -1.86875
vibration
 2
 425 533
improper torsion
 0
unit ntype qqatom
 335 'OZ    '  -1.86875
vibration
 2
 453 505
improper torsion
 0
unit ntype qqatom
 336 'OZ    '  -1.86875
vibration
 2
 402 558
improper torsion
 0
unit ntype qqatom
 337 'OZ    '  -1.86875
vibration
 2
 422 534
improper torsion
 0
unit ntype qqatom
 338 'OZ    '  -1.86875
vibration
 2
 431 527
improper torsion
 0
unit ntype qqatom
 339 'OZ    '  -1.86875
vibration
 2
 455 509
improper torsion
 0
unit ntype qqatom
 340 'OZ    '  -1.86875
vibration
 2
 405 560
improper torsion
 0
unit ntype qqatom
 341 'OZ    '  -1.86875
vibration
 2
 437 536
improper torsion
 0
unit ntype qqatom
 342 'OZ    '  -1.86875
vibration
 2
 433 542
improper torsion
 0
unit ntype qqatom
 343 'OZ    '  -1.86875
vibration
 2
 391 557
improper torsion
 0
unit ntype qqatom
 344 'OZ    '  -1.86875
vibration
 2
 454 496
improper torsion
 0
unit ntype qqatom
 345 'OZ    '  -1.86875
vibration
 2
 397 573
improper torsion
 0
unit ntype qqatom
 346 'OZ    '  -1.86875
vibration
 2
 470 502
improper torsion
 0
unit ntype qqatom
 347 'OZ    '  -1.86875
vibration
 2
 432 538
improper torsion
 0
unit ntype qqatom
 348 'OZ    '  -1.86875
vibration
 2
 435 537
improper torsion
 0
unit ntype qqatom
 349 'OZ    '  -1.86875
vibration
 2
 440 521
improper torsion
 0
unit ntype qqatom
 350 'OZ    '  -1.86875
vibration
 2
 418 545
improper torsion
 0
unit ntype qqatom
 351 'OZ    '  -1.86875
vibration
 2
 450 512
improper torsion
 0
unit ntype qqatom
 352 'OZ    '  -1.86875
vibration
 2
 409 554
improper torsion
 0
unit ntype qqatom
 353 'OZ    '  -1.86875
vibration
 2
 413 524
improper torsion
 0
unit ntype qqatom
 354 'OZ    '  -1.86875
vibration
 2
 421 518
improper torsion
 0
unit ntype qqatom
 355 'OZ    '  -1.86875
vibration
 2
 459 503
improper torsion
 0
unit ntype qqatom
 356 'OZ    '  -1.86875
vibration
 2
 400 563
improper torsion
 0
unit ntype qqatom
 357 'OZ    '  -1.86875
vibration
 2
 446 515
improper torsion
 0
unit ntype qqatom
 358 'OZ    '  -1.86875
vibration
 2
 412 551
improper torsion
 0
unit ntype qqatom
 359 'OZ    '  -1.86875
vibration
 2
 387 552
improper torsion
 0
unit ntype qqatom
 360 'OZ    '  -1.86875
vibration
 2
 449 492
improper torsion
 0
unit ntype qqatom
 361 'OZ    '  -1.86875
vibration
 2
 451 507
improper torsion
 0
unit ntype qqatom
 362 'OZ    '  -1.86875
vibration
 2
 404 556
improper torsion
 0
unit ntype qqatom
 363 'OZ    '  -1.86875
vibration
 2
 462 497
improper torsion
 0
unit ntype qqatom
 364 'OZ    '  -1.86875
vibration
 2
 394 567
improper torsion
 0
unit ntype qqatom
 365 'OZ    '  -1.86875
vibration
 2
 399 575
improper torsion
 0
unit ntype qqatom
 366 'OZ    '  -1.86875
vibration
 2
 472 504
improper torsion
 0
unit ntype qqatom
 367 'OZ    '  -1.86875
vibration
 2
 434 540
improper torsion
 0
unit ntype qqatom
 368 'OZ    '  -1.86875
vibration
 2
 436 539
improper torsion
 0
unit ntype qqatom
 369 'OZ    '  -1.86875
vibration
 2
 476 483
improper torsion
 0
unit ntype qqatom
 370 'OZ    '  -1.86875
vibration
 2
 447 550
improper torsion
 0
unit ntype qqatom
 371 'OZ    '  -1.86875
vibration
 2
 479 484
improper torsion
 0
unit ntype qqatom
 372 'OZ    '  -1.86875
vibration
 2
 411 516
improper torsion
 0
unit ntype qqatom
 373 'OZ    '  -1.86875
vibration
 2
 478 485
improper torsion
 0
unit ntype qqatom
 374 'OZ    '  -1.86875
vibration
 2
 475 488
improper torsion
 0
unit ntype qqatom
 375 'OZ    '  -1.86875
vibration
 2
 403 508
improper torsion
 0
unit ntype qqatom
 376 'OZ    '  -1.86875
vibration
 2
 441 544
improper torsion
 0
unit ntype qqatom
 377 'OZ    '  -1.86875
vibration
 2
 468 571
improper torsion
 0
unit ntype qqatom
 378 'OZ    '  -1.86875
vibration
 2
 430 535
improper torsion
 0
unit ntype qqatom
 379 'OZ    '  -1.86875
vibration
 2
 474 481
improper torsion
 0
unit ntype qqatom
 380 'OZ    '  -1.86875
vibration
 2
 473 487
improper torsion
 0
unit ntype qqatom
 381 'OZ    '  -1.86875
vibration
 2
 420 525
improper torsion
 0
unit ntype qqatom
 382 'OZ    '  -1.86875
vibration
 2
 480 486
improper torsion
 0
unit ntype qqatom
 383 'OZ    '  -1.86875
vibration
 2
 452 555
improper torsion
 0
unit ntype qqatom
 384 'OZ    '  -1.86875
vibration
 2
 477 482
improper torsion
 0
unit ntype qqatom
 385 'Si    '   3.7
vibration
 4
 241 273 281 313
improper torsion
 0
unit ntype qqatom
 386 'Si    '   3.7
vibration
 4
 92 140 188 291
improper torsion
 0
unit ntype qqatom
 387 'Si    '   3.7
vibration
 4
 17 49 57 359
improper torsion
 0
unit ntype qqatom
 388 'Si    '   3.7
vibration
 4
 26 82 90 304
improper torsion
 0
unit ntype qqatom
 389 'Si    '   3.7
vibration
 4
 1 65 73 295
improper torsion
 0
unit ntype qqatom
 390 'Si    '   3.7
vibration
 4
 86 134 182 306
improper torsion
 0
unit ntype qqatom
 391 'Si    '   3.7
vibration
 4
 41 97 105 343
improper torsion
 0
unit ntype qqatom
 392 'Si    '   3.7
vibration
 4
 184 192 256 326
improper torsion
 0
unit ntype qqatom
 393 'Si    '   3.7
vibration
 4
 69 133 165 317
improper torsion
 0
unit ntype qqatom
 394 'Si    '   3.7
vibration
 4
 12 28 36 364
improper torsion
 0
unit ntype qqatom
 395 'Si    '   3.7
vibration
 4
 259 267 275 331
improper torsion
 0
unit ntype qqatom
 396 'Si    '   3.7
vibration
 4
 236 252 260 330
improper torsion
 0
unit ntype qqatom
 397 'Si    '   3.7
vibration
 4
 101 141 197 345
improper torsion
 0
unit ntype qqatom
 398 'Si    '   3.7
vibration
 4
 14 30 38 310
improper torsion
 0
unit ntype qqatom
 399 'Si    '   3.7
vibration
 4
 35 43 51 365
improper torsion
 0
unit ntype qqatom
 400 'Si    '   3.7
vibration
 4
 238 254 262 356
improper torsion
 0
unit ntype qqatom
 401 'Si    '   3.7
vibration
 4
 89 137 185 303
improper torsion
 0
unit ntype qqatom
 402 'Si    '   3.7
vibration
 4
 8 16 24 336
improper torsion
 0
unit ntype qqatom
 403 'Si    '   3.7
vibration
 4
 115 145 209 375
improper torsion
 0
unit ntype qqatom
 404 'Si    '   3.7
vibration
 4
 232 240 248 362
improper torsion
 0
unit ntype qqatom
 405 'Si    '   3.7
vibration
 4
 164 172 228 340
improper torsion
 0
unit ntype qqatom
 406 'Si    '   3.7
vibration
 4
 179 187 251 290
improper torsion
 0
unit ntype qqatom
 407 'Si    '   3.7
vibration
 4
 196 204 268 300
improper torsion
 0
unit ntype qqatom
 408 'Si    '   3.7
vibration
 4
 5 13 21 311
improper torsion
 0
unit ntype qqatom
 409 'Si    '   3.7
vibration
 4
 46 102 110 352
improper torsion
 0
unit ntype qqatom
 410 'Si    '   3.7
vibration
 4
 6 70 78 320
improper torsion
 0
unit ntype qqatom
 411 'Si    '   3.7
vibration
 4
 211 219 283 372
improper torsion
 0
unit ntype qqatom
 412 'Si    '   3.7
vibration
 4
 34 42 50 358
improper torsion
 0
unit ntype qqatom
 413 'Si    '   3.7
vibration
 4
 229 237 245 353
improper torsion
 0
unit ntype qqatom
 414 'Si    '   3.7
vibration
 4
 258 266 274 316
improper torsion
 0
unit ntype qqatom
 415 'Si    '   3.7
vibration
 4
 29 85 93 305
improper torsion
 0
unit ntype qqatom
 416 'Si    '   3.7
vibration
 4
 112 152 208 322
improper torsion
 0
unit ntype qqatom
 417 'Si    '   3.7
vibration
 4
 99 139 195 293
improper torsion
 0
unit ntype qqatom
 418 'Si    '   3.7
vibration
 4
 80 160 176 350
improper torsion
 0
unit ntype qqatom
 419 'Si    '   3.7
vibration
 4
 226 234 242 312
improper torsion
 0
unit ntype qqatom
 420 'Si    '   3.7
vibration
 4
 61 117 125 381
improper torsion
 0
unit ntype qqatom
 421 'Si    '   3.7
vibration
 4
 2 10 18 354
improper torsion
 0
unit ntype qqatom
 422 'Si    '   3.7
vibration
 4
 67 131 163 337
improper torsion
 0
unit ntype qqatom
 423 'Si    '   3.7
vibration
 4
 166 174 230 324
improper torsion
 0
unit ntype qqatom
 424 'Si    '   3.7
vibration
 4
 87 135 183 327
improper torsion
 0
unit ntype qqatom
 425 'Si    '   3.7
vibration
 4
 244 276 284 334
improper torsion
 0
unit ntype qqatom
 426 'Si    '   3.7
vibration
 4
 199 207 271 323
improper torsion
 0
unit ntype qqatom
 427 'Si    '   3.7
vibration
 4
 66 130 162 294
improper torsion
 0
unit ntype qqatom
 428 'Si    '   3.7
vibration
 4
 23 55 63 333
improper torsion
 0
unit ntype qqatom
 429 'Si    '   3.7
vibration
 4
 74 154 170 298
improper torsion
 0
unit ntype qqatom
 430 'Si    '   3.7
vibration
 4
 127 159 223 378
improper torsion
 0
unit ntype qqatom
 431 'Si    '   3.7
vibration
 4
 98 138 194 338
improper torsion
 0
unit ntype qqatom
 432 'Si    '   3.7
vibration
 4
 167 175 231 347
improper torsion
 0
unit ntype qqatom
 433 'Si    '   3.7
vibration
 4
 106 146 202 342
improper torsion
 0
unit ntype qqatom
 434 'Si    '   3.7
vibration
 4
 247 279 287 367
improper torsion
 0
unit ntype qqatom
 435 'Si    '   3.7
vibration
 4
 198 206 270 348
improper torsion
 0
unit ntype qqatom
 436 'Si    '   3.7
vibration
 4
 20 52 60 368
improper torsion
 0
unit ntype qqatom
 437 'Si    '   3.7
vibration
 4
 75 155 171 341
improper torsion
 0
unit ntype qqatom
 438 'Si    '   3.7
vibration
 4
 178 186 250 302
improper torsion
 0
unit ntype qqatom
 439 'Si    '   3.7
vibration
 4
 107 147 203 297
improper torsion
 0
unit ntype qqatom
 440 'Si    '   3.7
vibration
 4
 109 149 205 349
improper torsion
 0
unit ntype qqatom
 441 'Si    '   3.7
vibration
 4
 210 218 282 376
improper torsion
 0
unit ntype qqatom
 442 'Si    '   3.7
vibration
 4
 77 157 173 321
improper torsion
 0
unit ntype qqatom
 443 'Si    '   3.7
vibration
 4
 84 132 180 289
improper torsion
 0
unit ntype qqatom
 444 'Si    '   3.7
vibration
 4
 37 45 53 315
improper torsion
 0
unit ntype qqatom
 445 'Si    '   3.7
vibration
 4
 22 54 62 314
improper torsion
 0
unit ntype qqatom
 446 'Si    '   3.7
vibration
 4
 261 269 277 357
improper torsion
 0
unit ntype qqatom
 447 'Si    '   3.7
vibration
 4
 124 156 220 370
improper torsion
 0
unit ntype qqatom
 448 'Si    '   3.7
vibration
 4
 47 103 111 319
improper torsion
 0
unit ntype qqatom
 449 'Si    '   3.7
vibration
 4
 246 278 286 360
improper torsion
 0
unit ntype qqatom
 450 'Si    '   3.7
vibration
 4
 7 71 79 351
improper torsion
 0
unit ntype qqatom
 451 'Si    '   3.7
vibration
 4
 3 11 19 361
improper torsion
 0
unit ntype qqatom
 452 'Si    '   3.7
vibration
 4
 118 150 216 383
improper torsion
 0
unit ntype qqatom
 453 'Si    '   3.7
vibration
 4
 227 235 243 335
improper torsion
 0
unit ntype qqatom
 454 'Si    '   3.7
vibration
 4
 4 68 76 344
improper torsion
 0
unit ntype qqatom
 455 'Si    '   3.7
vibration
 4
 193 201 265 339
improper torsion
 0
unit ntype qqatom
 456 'Si    '   3.7
vibration
 4
 94 142 190 308
improper torsion
 0
unit ntype qqatom
 457 'Si    '   3.7
vibration
 4
 161 169 225 299
improper torsion
 0
unit ntype qqatom
 458 'Si    '   3.7
vibration
 4
 44 100 108 296
improper torsion
 0
unit ntype qqatom
 459 'Si    '   3.7
vibration
 4
 9 25 33 355
improper torsion
 0
unit ntype qqatom
 460 'Si    '   3.7
vibration
 4
 15 31 39 329
improper torsion
 0
unit ntype qqatom
 461 'Si    '   3.7
vibration
 4
 32 88 96 328
improper torsion
 0
unit ntype qqatom
 462 'Si    '   3.7
vibration
 4
 239 255 263 363
improper torsion
 0
unit ntype qqatom
 463 'Si    '   3.7
vibration
 4
 104 144 200 318
improper torsion
 0
unit ntype qqatom
 464 'Si    '   3.7
vibration
 4
 233 249 257 309
improper torsion
 0
unit ntype qqatom
 465 'Si    '   3.7
vibration
 4
 40 48 56 332
improper torsion
 0
unit ntype qqatom
 466 'Si    '   3.7
vibration
 4
 181 189 253 307
improper torsion
 0
unit ntype qqatom
 467 'Si    '   3.7
vibration
 4
 27 83 91 292
improper torsion
 0
unit ntype qqatom
 468 'Si    '   3.7
vibration
 4
 64 120 128 377
improper torsion
 0
unit ntype qqatom
 469 'Si    '   3.7
vibration
 4
 81 129 177 301
improper torsion
 0
unit ntype qqatom
 470 'Si    '   3.7
vibration
 4
 72 136 168 346
improper torsion
 0
unit ntype qqatom
 471 'Si    '   3.7
vibration
 4
 95 143 191 325
improper torsion
 0
unit ntype qqatom
 472 'Si    '   3.7
vibration
 4
 264 272 280 366
improper torsion
 0
unit ntype qqatom
 473 'Si    '   3.7
vibration
 4
 214 224 288 380
improper torsion
 0
unit ntype qqatom
 474 'Si    '   3.7
vibration
 4
 119 151 213 379
improper torsion
 0
unit ntype qqatom
 475 'Si    '   3.7
vibration
 4
 121 153 217 374
improper torsion
 0
unit ntype qqatom
 476 'Si    '   3.7
vibration
 4
 59 113 123 369
improper torsion
 0
unit ntype qqatom
 477 'Si    '   3.7
vibration
 4
 215 221 285 384
improper torsion
 0
unit ntype qqatom
 478 'Si    '   3.7
vibration
 4
 58 116 122 373
improper torsion
 0
unit ntype qqatom
 479 'Si    '   3.7
vibration
 4
 114 148 212 371
improper torsion
 0
unit ntype qqatom
 480 'Si    '   3.7
vibration
 4
 126 158 222 382
improper torsion
 0
unit ntype qqatom
 481 'Al    '   2.775
vibration
 4
 120 152 214 379
improper torsion
 0
unit ntype qqatom
 482 'Al    '   2.775
vibration
 4
 216 222 286 384
improper torsion
 0
unit ntype qqatom
 483 'Al    '   2.775
vibration
 4
 60 114 124 369
improper torsion
 0
unit ntype qqatom
 484 'Al    '   2.775
vibration
 4
 113 147 211 371
improper torsion
 0
unit ntype qqatom
 485 'Al    '   2.775
vibration
 4
 57 115 121 373
improper torsion
 0
unit ntype qqatom
 486 'Al    '   2.775
vibration
 4
 125 157 221 382
improper torsion
 0
unit ntype qqatom
 487 'Al    '   2.775
vibration
 4
 213 223 287 380
improper torsion
 0
unit ntype qqatom
 488 'Al    '   2.775
vibration
 4
 122 154 218 374
improper torsion
 0
unit ntype qqatom
 489 'Al    '   2.775
vibration
 4
 91 139 187 291
improper torsion
 0
unit ntype qqatom
 490 'Al    '   2.775
vibration
 4
 242 274 282 314
improper torsion
 0
unit ntype qqatom
 491 'Al    '   2.775
vibration
 4
 25 81 89 304
improper torsion
 0
unit ntype qqatom
 492 'Al    '   2.775
vibration
 4
 18 50 58 360
improper torsion
 0
unit ntype qqatom
 493 'Al    '   2.775
vibration
 4
 85 133 181 306
improper torsion
 0
unit ntype qqatom
 494 'Al    '   2.775
vibration
 4
 2 66 74 296
improper torsion
 0
unit ntype qqatom
 495 'Al    '   2.775
vibration
 4
 183 191 255 326
improper torsion
 0
unit ntype qqatom
 496 'Al    '   2.775
vibration
 4
 42 98 106 344
improper torsion
 0
unit ntype qqatom
 497 'Al    '   2.775
vibration
 4
 11 27 35 363
improper torsion
 0
unit ntype qqatom
 498 'Al    '   2.775
vibration
 4
 70 134 166 318
improper torsion
 0
unit ntype qqatom
 499 'Al    '   2.775
vibration
 4
 235 251 259 329
improper torsion
 0
unit ntype qqatom
 500 'Al    '   2.775
vibration
 4
 260 268 276 332
improper torsion
 0
unit ntype qqatom
 501 'Al    '   2.775
vibration
 4
 13 29 37 309
improper torsion
 0
unit ntype qqatom
 502 'Al    '   2.775
vibration
 4
 102 142 198 346
improper torsion
 0
unit ntype qqatom
 503 'Al    '   2.775
vibration
 4
 237 253 261 355
improper torsion
 0
unit ntype qqatom
 504 'Al    '   2.775
vibration
 4
 36 44 52 366
improper torsion
 0
unit ntype qqatom
 505 'Al    '   2.775
vibration
 4
 7 15 23 335
improper torsion
 0
unit ntype qqatom
 506 'Al    '   2.775
vibration
 4
 90 138 186 303
improper torsion
 0
unit ntype qqatom
 507 'Al    '   2.775
vibration
 4
 231 239 247 361
improper torsion
 0
unit ntype qqatom
 508 'Al    '   2.775
vibration
 4
 116 146 210 375
improper torsion
 0
unit ntype qqatom
 509 'Al    '   2.775
vibration
 4
 163 171 227 339
improper torsion
 0
unit ntype qqatom
 510 'Al    '   2.775
vibration
 4
 195 203 267 299
improper torsion
 0
unit ntype qqatom
 511 'Al    '   2.775
vibration
 4
 180 188 252 290
improper torsion
 0
unit ntype qqatom
 512 'Al    '   2.775
vibration
 4
 45 101 109 351
improper torsion
 0
unit ntype qqatom
 513 'Al    '   2.775
vibration
 4
 6 14 22 312
improper torsion
 0
unit ntype qqatom
 514 'Al    '   2.775
vibration
 4
 5 69 77 319
improper torsion
 0
unit ntype qqatom
 515 'Al    '   2.775
vibration
 4
 33 41 49 357
improper torsion
 0
unit ntype qqatom
 516 'Al    '   2.775
vibration
 4
 212 220 284 372
improper torsion
 0
unit ntype qqatom
 517 'Al    '   2.775
vibration
 4
 257 265 273 315
improper torsion
 0
unit ntype qqatom
 518 'Al    '   2.775
vibration
 4
 230 238 246 354
improper torsion
 0
unit ntype qqatom
 519 'Al    '   2.775
vibration
 4
 111 151 207 321
improper torsion
 0
unit ntype qqatom
 520 'Al    '   2.775
vibration
 4
 30 86 94 305
improper torsion
 0
unit ntype qqatom
 521 'Al    '   2.775
vibration
 4
 79 159 175 349
improper torsion
 0
unit ntype qqatom
 522 'Al    '   2.775
vibration
 4
 100 140 196 294
improper torsion
 0
unit ntype qqatom
 523 'Al    '   2.775
vibration
 4
 225 233 241 311
improper torsion
 0
unit ntype qqatom
 524 'Al    '   2.775
vibration
 4
 1 9 17 353
improper torsion
 0
unit ntype qqatom
 525 'Al    '   2.775
vibration
 4
 62 118 126 381
improper torsion
 0
unit ntype qqatom
 526 'Al    '   2.775
vibration
 4
 165 173 229 323
improper torsion
 0
unit ntype qqatom
 527 'Al    '   2.775
vibration
 4
 68 132 164 338
improper torsion
 0
unit ntype qqatom
 528 'Al    '   2.775
vibration
 4
 243 275 283 333
improper torsion
 0
unit ntype qqatom
 529 'Al    '   2.775
vibration
 4
 88 136 184 327
improper torsion
 0
unit ntype qqatom
 530 'Al    '   2.775
vibration
 4
 65 129 161 293
improper torsion
 0
unit ntype qqatom
 531 'Al    '   2.775
vibration
 4
 200 208 272 324
improper torsion
 0
unit ntype qqatom
 532 'Al    '   2.775
vibration
 4
 73 153 169 297
improper torsion
 0
unit ntype qqatom
 533 'Al    '   2.775
vibration
 4
 24 56 64 334
improper torsion
 0
unit ntype qqatom
 534 'Al    '   2.775
vibration
 4
 97 137 193 337
improper torsion
 0
unit ntype qqatom
 535 'Al    '   2.775
vibration
 4
 128 160 224 378
improper torsion
 0
unit ntype qqatom
 536 'Al    '   2.775
vibration
 4
 105 145 201 341
improper torsion
 0
unit ntype qqatom
 537 'Al    '   2.775
vibration
 4
 168 176 232 348
improper torsion
 0
unit ntype qqatom
 538 'Al    '   2.775
vibration
 4
 197 205 269 347
improper torsion
 0
unit ntype qqatom
 539 'Al    '   2.775
vibration
 4
 248 280 288 368
improper torsion
 0
unit ntype qqatom
 540 'Al    '   2.775
vibration
 4
 19 51 59 367
improper torsion
 0
unit ntype qqatom
 541 'Al    '   2.775
vibration
 4
 177 185 249 302
improper torsion
 0
unit ntype qqatom
 542 'Al    '   2.775
vibration
 4
 76 156 172 342
improper torsion
 0
unit ntype qqatom
 543 'Al    '   2.775
vibration
 4
 108 148 204 298
improper torsion
 0
unit ntype qqatom
 544 'Al    '   2.775
vibration
 4
 209 217 281 376
improper torsion
 0
unit ntype qqatom
 545 'Al    '   2.775
vibration
 4
 110 150 206 350
improper torsion
 0
unit ntype qqatom
 546 'Al    '   2.775
vibration
 4
 83 131 179 289
improper torsion
 0
unit ntype qqatom
 547 'Al    '   2.775
vibration
 4
 78 158 174 322
improper torsion
 0
unit ntype qqatom
 548 'Al    '   2.775
vibration
 4
 21 53 61 313
improper torsion
 0
unit ntype qqatom
 549 'Al    '   2.775
vibration
 4
 38 46 54 316
improper torsion
 0
unit ntype qqatom
 550 'Al    '   2.775
vibration
 4
 123 155 219 370
improper torsion
 0
unit ntype qqatom
 551 'Al    '   2.775
vibration
 4
 262 270 278 358
improper torsion
 0
unit ntype qqatom
 552 'Al    '   2.775
vibration
 4
 245 277 285 359
improper torsion
 0
unit ntype qqatom
 553 'Al    '   2.775
vibration
 4
 48 104 112 320
improper torsion
 0
unit ntype qqatom
 554 'Al    '   2.775
vibration
 4
 8 72 80 352
improper torsion
 0
unit ntype qqatom
 555 'Al    '   2.775
vibration
 4
 117 149 215 383
improper torsion
 0
unit ntype qqatom
 556 'Al    '   2.775
vibration
 4
 4 12 20 362
improper torsion
 0
unit ntype qqatom
 557 'Al    '   2.775
vibration
 4
 3 67 75 343
improper torsion
 0
unit ntype qqatom
 558 'Al    '   2.775
vibration
 4
 228 236 244 336
improper torsion
 0
unit ntype qqatom
 559 'Al    '   2.775
vibration
 4
 93 141 189 308
improper torsion
 0
unit ntype qqatom
 560 'Al    '   2.775
vibration
 4
 194 202 266 340
improper torsion
 0
unit ntype qqatom
 561 'Al    '   2.775
vibration
 4
 43 99 107 295
improper torsion
 0
unit ntype qqatom
 562 'Al    '   2.775
vibration
 4
 162 170 226 300
improper torsion
 0
unit ntype qqatom
 563 'Al    '   2.775
vibration
 4
 10 26 34 356
improper torsion
 0
unit ntype qqatom
 564 'Al    '   2.775
vibration
 4
 31 87 95 328
improper torsion
 0
unit ntype qqatom
 565 'Al    '   2.775
vibration
 4
 16 32 40 330
improper torsion
 0
unit ntype qqatom
 566 'Al    '   2.775
vibration
 4
 103 143 199 317
improper torsion
 0
unit ntype qqatom
 567 'Al    '   2.775
vibration
 4
 240 256 264 364
improper torsion
 0
unit ntype qqatom
 568 'Al    '   2.775
vibration
 4
 39 47 55 331
improper torsion
 0
unit ntype qqatom
 569 'Al    '   2.775
vibration
 4
 234 250 258 310
improper torsion
 0
unit ntype qqatom
 570 'Al    '   2.775
vibration
 4
 182 190 254 307
improper torsion
 0
unit ntype qqatom
 571 'Al    '   2.775
vibration
 4
 63 119 127 377
improper torsion
 0
unit ntype qqatom
 572 'Al    '   2.775
vibration
 4
 28 84 92 292
improper torsion
 0
unit ntype qqatom
 573 'Al    '   2.775
vibration
 4
 71 135 167 345
improper torsion
 0
unit ntype qqatom
 574 'Al    '   2.775
vibration
 4
 82 130 178 301
improper torsion
 0
unit ntype qqatom
 575 'Al    '   2.775
vibration
 4
 263 271 279 365
improper torsion
 0
unit ntype qqatom
 576 'Al    '   2.775
vibration
 4
 96 144 192 325
improper torsion
 0
# Faux Na +1 ions
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'CatlowFaux'
charge_assignment
'manual'
unit ntype qqatom
1 'Na    '   1.
vibration
0
improper torsion
0
#Catlow methane
input_style
'basic connectivity map'
nunit
5
nmaxcbmc
5
lpdbnames
F
forcefield
'CatlowFaux'
charge_assignment
'manual'
unit ntype qqdefault
1    'Cc'    -0.4
vibration
4
2 3 4 5
improper torsion
0
unit ntype qqdefault
2    'Hc'    0.1
vibration
1
1
improper torsion
0
unit ntype qqdefault
3    'Hc'    0.1
vibration
1
1
improper torsion
0
unit ntype qqdefault
4    'Hc'    0.1
vibration
1
1
improper torsion
0
unit ntype qqdefault
5    'Hc'    0.1
vibration
1
1
improper torsion
0

