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CrystalPol/crystal.example.gjf

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80 KiB
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%mem=30GB
%Nprocs=24
#p ${LEVEL} POP=${POP} density=current NoSymm (CHARGE - A partir do segundo)
${COMMENTARY} passo 1
${MULT}
Cl 0.529511 -1.626652 1.247344
Cl 0.362927 -1.511555 4.375374
N 3.703161 2.470259 1.679277
N 3.582138 2.531106 3.906529
C 4.112504 3.089530 2.782505
C 5.072999 4.218889 2.804341
C 2.860414 1.456338 2.124311
C 2.790648 1.491595 3.517643
C 2.019660 0.586857 4.234066
C 1.332677 -0.367923 3.533240
C 1.403867 -0.417396 2.127431
C 2.171295 0.490754 1.403730
H 2.221128 0.451516 0.476228
H 1.970539 0.627801 5.162607
H 3.801546 2.769374 4.720692
H 5.682386 4.106863 3.538439
H 4.594603 5.044583 2.908321
H 5.565634 4.235948 1.980819
Cl -13.708489 -7.313252 -9.150656
Cl -13.875073 -7.198155 -6.022626
N -10.534839 -3.216341 -8.718723
N -10.655862 -3.155494 -6.491471
C -10.125496 -2.597070 -7.615495
C -9.165001 -1.467711 -7.593659
C -11.377586 -4.230262 -8.273689
C -11.447352 -4.195005 -6.880357
C -12.218340 -5.099743 -6.163934
C -12.905323 -6.054523 -6.864760
C -12.834133 -6.103996 -8.270569
C -12.066705 -5.195846 -8.994270
H -12.016872 -5.235084 -9.921772
H -12.267461 -5.058799 -5.235393
H -10.436454 -2.917226 -5.677308
H -8.555614 -1.579737 -6.859561
H -9.643397 -0.642017 -7.489679
H -8.672366 -1.450652 -8.417181
Cl -13.708489 -7.313252 1.247344
Cl -13.875073 -7.198155 4.375374
N -10.534839 -3.216341 1.679277
N -10.655862 -3.155494 3.906529
C -10.125496 -2.597070 2.782505
C -9.165001 -1.467711 2.804341
C -11.377586 -4.230262 2.124311
C -11.447352 -4.195005 3.517643
C -12.218340 -5.099743 4.234066
C -12.905323 -6.054523 3.533240
C -12.834133 -6.103996 2.127431
C -12.066705 -5.195846 1.403730
H -12.016872 -5.235084 0.476228
H -12.267461 -5.058799 5.162607
H -10.436454 -2.917226 4.720692
H -8.555614 -1.579737 3.538439
H -9.643397 -0.642017 2.908321
H -8.672366 -1.450652 1.980819
Cl -13.708489 -7.313252 11.645344
Cl -13.875073 -7.198155 14.773374
N -10.534839 -3.216341 12.077277
N -10.655862 -3.155494 14.304529
C -10.125496 -2.597070 13.180505
C -9.165001 -1.467711 13.202341
C -11.377586 -4.230262 12.522311
C -11.447352 -4.195005 13.915643
C -12.218340 -5.099743 14.632066
C -12.905323 -6.054523 13.931240
C -12.834133 -6.103996 12.525431
C -12.066705 -5.195846 11.801730
H -12.016872 -5.235084 10.874228
H -12.267461 -5.058799 15.560607
H -10.436454 -2.917226 15.118692
H -8.555614 -1.579737 13.936439
H -9.643397 -0.642017 13.306321
H -8.672366 -1.450652 12.378819
Cl -13.708489 -1.626652 -9.150656
Cl -13.875073 -1.511555 -6.022626
N -10.534839 2.470259 -8.718723
N -10.655862 2.531106 -6.491471
C -10.125496 3.089530 -7.615495
C -9.165001 4.218889 -7.593659
C -11.377586 1.456338 -8.273689
C -11.447352 1.491595 -6.880357
C -12.218340 0.586857 -6.163934
C -12.905323 -0.367923 -6.864760
C -12.834133 -0.417396 -8.270569
C -12.066705 0.490754 -8.994270
H -12.016872 0.451516 -9.921772
H -12.267461 0.627801 -5.235393
H -10.436454 2.769374 -5.677308
H -8.555614 4.106863 -6.859561
H -9.643397 5.044583 -7.489679
H -8.672366 4.235948 -8.417181
Cl -13.708489 -1.626652 1.247344
Cl -13.875073 -1.511555 4.375374
N -10.534839 2.470259 1.679277
N -10.655862 2.531106 3.906529
C -10.125496 3.089530 2.782505
C -9.165001 4.218889 2.804341
C -11.377586 1.456338 2.124311
C -11.447352 1.491595 3.517643
C -12.218340 0.586857 4.234066
C -12.905323 -0.367923 3.533240
C -12.834133 -0.417396 2.127431
C -12.066705 0.490754 1.403730
H -12.016872 0.451516 0.476228
H -12.267461 0.627801 5.162607
H -10.436454 2.769374 4.720692
H -8.555614 4.106863 3.538439
H -9.643397 5.044583 2.908321
H -8.672366 4.235948 1.980819
Cl -13.708489 -1.626652 11.645344
Cl -13.875073 -1.511555 14.773374
N -10.534839 2.470259 12.077277
N -10.655862 2.531106 14.304529
C -10.125496 3.089530 13.180505
C -9.165001 4.218889 13.202341
C -11.377586 1.456338 12.522311
C -11.447352 1.491595 13.915643
C -12.218340 0.586857 14.632066
C -12.905323 -0.367923 13.931240
C -12.834133 -0.417396 12.525431
C -12.066705 0.490754 11.801730
H -12.016872 0.451516 10.874228
H -12.267461 0.627801 15.560607
H -10.436454 2.769374 15.118692
H -8.555614 4.106863 13.936439
H -9.643397 5.044583 13.306321
H -8.672366 4.235948 12.378819
Cl -13.708489 4.059948 -9.150656
Cl -13.875073 4.175045 -6.022626
N -10.534839 8.156859 -8.718723
N -10.655862 8.217706 -6.491471
C -10.125496 8.776130 -7.615495
C -9.165001 9.905489 -7.593659
C -11.377586 7.142938 -8.273689
C -11.447352 7.178195 -6.880357
C -12.218340 6.273457 -6.163934
C -12.905323 5.318677 -6.864760
C -12.834133 5.269204 -8.270569
C -12.066705 6.177354 -8.994270
H -12.016872 6.138116 -9.921772
H -12.267461 6.314401 -5.235393
H -10.436454 8.455974 -5.677308
H -8.555614 9.793463 -6.859561
H -9.643397 10.731183 -7.489679
H -8.672366 9.922548 -8.417181
Cl -13.708489 4.059948 1.247344
Cl -13.875073 4.175045 4.375374
N -10.534839 8.156859 1.679277
N -10.655862 8.217706 3.906529
C -10.125496 8.776130 2.782505
C -9.165001 9.905489 2.804341
C -11.377586 7.142938 2.124311
C -11.447352 7.178195 3.517643
C -12.218340 6.273457 4.234066
C -12.905323 5.318677 3.533240
C -12.834133 5.269204 2.127431
C -12.066705 6.177354 1.403730
H -12.016872 6.138116 0.476228
H -12.267461 6.314401 5.162607
H -10.436454 8.455974 4.720692
H -8.555614 9.793463 3.538439
H -9.643397 10.731183 2.908321
H -8.672366 9.922548 1.980819
Cl -13.708489 4.059948 11.645344
Cl -13.875073 4.175045 14.773374
N -10.534839 8.156859 12.077277
N -10.655862 8.217706 14.304529
C -10.125496 8.776130 13.180505
C -9.165001 9.905489 13.202341
C -11.377586 7.142938 12.522311
C -11.447352 7.178195 13.915643
C -12.218340 6.273457 14.632066
C -12.905323 5.318677 13.931240
C -12.834133 5.269204 12.525431
C -12.066705 6.177354 11.801730
H -12.016872 6.138116 10.874228
H -12.267461 6.314401 15.560607
H -10.436454 8.455974 15.118692
H -8.555614 9.793463 13.936439
H -9.643397 10.731183 13.306321
H -8.672366 9.922548 12.378819
Cl 0.529511 -7.313252 -9.150656
Cl 0.362927 -7.198155 -6.022626
N 3.703161 -3.216341 -8.718723
N 3.582138 -3.155494 -6.491471
C 4.112504 -2.597070 -7.615495
C 5.072999 -1.467711 -7.593659
C 2.860414 -4.230262 -8.273689
C 2.790648 -4.195005 -6.880357
C 2.019660 -5.099743 -6.163934
C 1.332677 -6.054523 -6.864760
C 1.403867 -6.103996 -8.270569
C 2.171295 -5.195846 -8.994270
H 2.221128 -5.235084 -9.921772
H 1.970539 -5.058799 -5.235393
H 3.801546 -2.917226 -5.677308
H 5.682386 -1.579737 -6.859561
H 4.594603 -0.642017 -7.489679
H 5.565634 -1.450652 -8.417181
Cl 0.529511 -7.313252 1.247344
Cl 0.362927 -7.198155 4.375374
N 3.703161 -3.216341 1.679277
N 3.582138 -3.155494 3.906529
C 4.112504 -2.597070 2.782505
C 5.072999 -1.467711 2.804341
C 2.860414 -4.230262 2.124311
C 2.790648 -4.195005 3.517643
C 2.019660 -5.099743 4.234066
C 1.332677 -6.054523 3.533240
C 1.403867 -6.103996 2.127431
C 2.171295 -5.195846 1.403730
H 2.221128 -5.235084 0.476228
H 1.970539 -5.058799 5.162607
H 3.801546 -2.917226 4.720692
H 5.682386 -1.579737 3.538439
H 4.594603 -0.642017 2.908321
H 5.565634 -1.450652 1.980819
Cl 0.529511 -7.313252 11.645344
Cl 0.362927 -7.198155 14.773374
N 3.703161 -3.216341 12.077277
N 3.582138 -3.155494 14.304529
C 4.112504 -2.597070 13.180505
C 5.072999 -1.467711 13.202341
C 2.860414 -4.230262 12.522311
C 2.790648 -4.195005 13.915643
C 2.019660 -5.099743 14.632066
C 1.332677 -6.054523 13.931240
C 1.403867 -6.103996 12.525431
C 2.171295 -5.195846 11.801730
H 2.221128 -5.235084 10.874228
H 1.970539 -5.058799 15.560607
H 3.801546 -2.917226 15.118692
H 5.682386 -1.579737 13.936439
H 4.594603 -0.642017 13.306321
H 5.565634 -1.450652 12.378819
Cl 0.529511 -1.626652 -9.150656
Cl 0.362927 -1.511555 -6.022626
N 3.703161 2.470259 -8.718723
N 3.582138 2.531106 -6.491471
C 4.112504 3.089530 -7.615495
C 5.072999 4.218889 -7.593659
C 2.860414 1.456338 -8.273689
C 2.790648 1.491595 -6.880357
C 2.019660 0.586857 -6.163934
C 1.332677 -0.367923 -6.864760
C 1.403867 -0.417396 -8.270569
C 2.171295 0.490754 -8.994270
H 2.221128 0.451516 -9.921772
H 1.970539 0.627801 -5.235393
H 3.801546 2.769374 -5.677308
H 5.682386 4.106863 -6.859561
H 4.594603 5.044583 -7.489679
H 5.565634 4.235948 -8.417181
Cl 0.529511 -1.626652 11.645344
Cl 0.362927 -1.511555 14.773374
N 3.703161 2.470259 12.077277
N 3.582138 2.531106 14.304529
C 4.112504 3.089530 13.180505
C 5.072999 4.218889 13.202341
C 2.860414 1.456338 12.522311
C 2.790648 1.491595 13.915643
C 2.019660 0.586857 14.632066
C 1.332677 -0.367923 13.931240
C 1.403867 -0.417396 12.525431
C 2.171295 0.490754 11.801730
H 2.221128 0.451516 10.874228
H 1.970539 0.627801 15.560607
H 3.801546 2.769374 15.118692
H 5.682386 4.106863 13.936439
H 4.594603 5.044583 13.306321
H 5.565634 4.235948 12.378819
Cl 0.529511 4.059948 -9.150656
Cl 0.362927 4.175045 -6.022626
N 3.703161 8.156859 -8.718723
N 3.582138 8.217706 -6.491471
C 4.112504 8.776130 -7.615495
C 5.072999 9.905489 -7.593659
C 2.860414 7.142938 -8.273689
C 2.790648 7.178195 -6.880357
C 2.019660 6.273457 -6.163934
C 1.332677 5.318677 -6.864760
C 1.403867 5.269204 -8.270569
C 2.171295 6.177354 -8.994270
H 2.221128 6.138116 -9.921772
H 1.970539 6.314401 -5.235393
H 3.801546 8.455974 -5.677308
H 5.682386 9.793463 -6.859561
H 4.594603 10.731183 -7.489679
H 5.565634 9.922548 -8.417181
Cl 0.529511 4.059948 1.247344
Cl 0.362927 4.175045 4.375374
N 3.703161 8.156859 1.679277
N 3.582138 8.217706 3.906529
C 4.112504 8.776130 2.782505
C 5.072999 9.905489 2.804341
C 2.860414 7.142938 2.124311
C 2.790648 7.178195 3.517643
C 2.019660 6.273457 4.234066
C 1.332677 5.318677 3.533240
C 1.403867 5.269204 2.127431
C 2.171295 6.177354 1.403730
H 2.221128 6.138116 0.476228
H 1.970539 6.314401 5.162607
H 3.801546 8.455974 4.720692
H 5.682386 9.793463 3.538439
H 4.594603 10.731183 2.908321
H 5.565634 9.922548 1.980819
Cl 0.529511 4.059948 11.645344
Cl 0.362927 4.175045 14.773374
N 3.703161 8.156859 12.077277
N 3.582138 8.217706 14.304529
C 4.112504 8.776130 13.180505
C 5.072999 9.905489 13.202341
C 2.860414 7.142938 12.522311
C 2.790648 7.178195 13.915643
C 2.019660 6.273457 14.632066
C 1.332677 5.318677 13.931240
C 1.403867 5.269204 12.525431
C 2.171295 6.177354 11.801730
H 2.221128 6.138116 10.874228
H 1.970539 6.314401 15.560607
H 3.801546 8.455974 15.118692
H 5.682386 9.793463 13.936439
H 4.594603 10.731183 13.306321
H 5.565634 9.922548 12.378819
Cl 14.767511 -7.313252 -9.150656
Cl 14.600927 -7.198155 -6.022626
N 17.941161 -3.216341 -8.718723
N 17.820138 -3.155494 -6.491471
C 18.350504 -2.597070 -7.615495
C 19.310999 -1.467711 -7.593659
C 17.098414 -4.230262 -8.273689
C 17.028648 -4.195005 -6.880357
C 16.257660 -5.099743 -6.163934
C 15.570677 -6.054523 -6.864760
C 15.641867 -6.103996 -8.270569
C 16.409295 -5.195846 -8.994270
H 16.459128 -5.235084 -9.921772
H 16.208539 -5.058799 -5.235393
H 18.039546 -2.917226 -5.677308
H 19.920386 -1.579737 -6.859561
H 18.832603 -0.642017 -7.489679
H 19.803634 -1.450652 -8.417181
Cl 14.767511 -7.313252 1.247344
Cl 14.600927 -7.198155 4.375374
N 17.941161 -3.216341 1.679277
N 17.820138 -3.155494 3.906529
C 18.350504 -2.597070 2.782505
C 19.310999 -1.467711 2.804341
C 17.098414 -4.230262 2.124311
C 17.028648 -4.195005 3.517643
C 16.257660 -5.099743 4.234066
C 15.570677 -6.054523 3.533240
C 15.641867 -6.103996 2.127431
C 16.409295 -5.195846 1.403730
H 16.459128 -5.235084 0.476228
H 16.208539 -5.058799 5.162607
H 18.039546 -2.917226 4.720692
H 19.920386 -1.579737 3.538439
H 18.832603 -0.642017 2.908321
H 19.803634 -1.450652 1.980819
Cl 14.767511 -7.313252 11.645344
Cl 14.600927 -7.198155 14.773374
N 17.941161 -3.216341 12.077277
N 17.820138 -3.155494 14.304529
C 18.350504 -2.597070 13.180505
C 19.310999 -1.467711 13.202341
C 17.098414 -4.230262 12.522311
C 17.028648 -4.195005 13.915643
C 16.257660 -5.099743 14.632066
C 15.570677 -6.054523 13.931240
C 15.641867 -6.103996 12.525431
C 16.409295 -5.195846 11.801730
H 16.459128 -5.235084 10.874228
H 16.208539 -5.058799 15.560607
H 18.039546 -2.917226 15.118692
H 19.920386 -1.579737 13.936439
H 18.832603 -0.642017 13.306321
H 19.803634 -1.450652 12.378819
Cl 14.767511 -1.626652 -9.150656
Cl 14.600927 -1.511555 -6.022626
N 17.941161 2.470259 -8.718723
N 17.820138 2.531106 -6.491471
C 18.350504 3.089530 -7.615495
C 19.310999 4.218889 -7.593659
C 17.098414 1.456338 -8.273689
C 17.028648 1.491595 -6.880357
C 16.257660 0.586857 -6.163934
C 15.570677 -0.367923 -6.864760
C 15.641867 -0.417396 -8.270569
C 16.409295 0.490754 -8.994270
H 16.459128 0.451516 -9.921772
H 16.208539 0.627801 -5.235393
H 18.039546 2.769374 -5.677308
H 19.920386 4.106863 -6.859561
H 18.832603 5.044583 -7.489679
H 19.803634 4.235948 -8.417181
Cl 14.767511 -1.626652 1.247344
Cl 14.600927 -1.511555 4.375374
N 17.941161 2.470259 1.679277
N 17.820138 2.531106 3.906529
C 18.350504 3.089530 2.782505
C 19.310999 4.218889 2.804341
C 17.098414 1.456338 2.124311
C 17.028648 1.491595 3.517643
C 16.257660 0.586857 4.234066
C 15.570677 -0.367923 3.533240
C 15.641867 -0.417396 2.127431
C 16.409295 0.490754 1.403730
H 16.459128 0.451516 0.476228
H 16.208539 0.627801 5.162607
H 18.039546 2.769374 4.720692
H 19.920386 4.106863 3.538439
H 18.832603 5.044583 2.908321
H 19.803634 4.235948 1.980819
Cl 14.767511 -1.626652 11.645344
Cl 14.600927 -1.511555 14.773374
N 17.941161 2.470259 12.077277
N 17.820138 2.531106 14.304529
C 18.350504 3.089530 13.180505
C 19.310999 4.218889 13.202341
C 17.098414 1.456338 12.522311
C 17.028648 1.491595 13.915643
C 16.257660 0.586857 14.632066
C 15.570677 -0.367923 13.931240
C 15.641867 -0.417396 12.525431
C 16.409295 0.490754 11.801730
H 16.459128 0.451516 10.874228
H 16.208539 0.627801 15.560607
H 18.039546 2.769374 15.118692
H 19.920386 4.106863 13.936439
H 18.832603 5.044583 13.306321
H 19.803634 4.235948 12.378819
Cl 14.767511 4.059948 -9.150656
Cl 14.600927 4.175045 -6.022626
N 17.941161 8.156859 -8.718723
N 17.820138 8.217706 -6.491471
C 18.350504 8.776130 -7.615495
C 19.310999 9.905489 -7.593659
C 17.098414 7.142938 -8.273689
C 17.028648 7.178195 -6.880357
C 16.257660 6.273457 -6.163934
C 15.570677 5.318677 -6.864760
C 15.641867 5.269204 -8.270569
C 16.409295 6.177354 -8.994270
H 16.459128 6.138116 -9.921772
H 16.208539 6.314401 -5.235393
H 18.039546 8.455974 -5.677308
H 19.920386 9.793463 -6.859561
H 18.832603 10.731183 -7.489679
H 19.803634 9.922548 -8.417181
Cl 14.767511 4.059948 1.247344
Cl 14.600927 4.175045 4.375374
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