1006 lines
96 KiB
Plaintext
1006 lines
96 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: growth
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions from../seed.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 13 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 900
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main_MD> Size of nv and nvoiz: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 31
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.14160910866603216 7.2760212100439828E-002 -0.27572795104222192 initial drift of cluster / NP1 for coalescence
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init> 0.47210193855839289 0.40714409844045824 0.27800810784800767 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.00000 0.00000 0.00000
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force_rgl> df(natom) 0.00000 4.66620 2.88387
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preparo> THERMALIZATION PROCESS AT 303.60637567937596
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -30.045371942864332 0.36223467075618809 -30.407606613620519 3.6774386012987847E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for growth
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.11280 1.82887 1.34160
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.76244 0.63209 1.95904 -29.92034 260.79820
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10.0000 14 0 -30.38561 1.66873 1.93891 -30.03728 790.99705
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15.0000 14 0 -30.81995 1.06976 1.83257 -30.65501 674.64161
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20.0000 14 0 -31.67198 0.64820 1.71867 -31.31662 485.67855
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25.0000 14 0 -31.60802 0.90030 1.67801 -31.55281 420.44216
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30.0000 14 0 -31.48149 0.75394 1.69032 -31.48132 446.44643
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35.0000 14 0 -31.74470 0.62337 1.67207 -31.58730 432.40981
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40.0000 14 0 -32.03701 0.45228 1.63190 -31.82065 352.47197
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45.0000 14 0 -31.89534 0.54092 1.60710 -31.96467 305.39923
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50.0000 14 0 -31.88771 0.49592 1.61440 -31.92229 306.33079
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55.0000 14 0 -31.77315 0.60853 1.62283 -31.87332 303.77947
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60.0000 14 0 -31.92068 0.62388 1.64908 -31.72087 388.43090
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65.0000 14 0 -31.93494 0.53258 1.60262 -31.99070 281.34415
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70.0000 14 0 -31.66153 0.59473 1.64072 -31.76940 350.46787
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75.0000 14 0 -31.87025 0.62416 1.63067 -31.82778 345.21697
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80.0000 14 0 -31.88070 0.52753 1.62437 -31.86439 330.98399
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85.0000 14 0 -31.88266 0.57014 1.63795 -31.78553 363.99771
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90.0000 14 0 -31.80300 0.59297 1.65061 -31.71197 379.61890
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95.0000 14 0 -31.94669 0.44940 1.61914 -31.89479 296.08123
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100.0000 14 0 -31.84667 0.48468 1.65182 -31.70491 349.23376
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105.0000 14 0 -31.99042 0.40093 1.62409 -31.86600 315.27031
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110.0000 14 0 -32.02844 0.46983 1.62990 -31.83225 344.97029
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115.0000 14 0 -31.95627 0.44021 1.61170 -31.93799 302.12896
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120.0000 14 0 -32.17036 0.32465 1.60593 -31.97151 285.11639
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125.0000 14 0 -31.66839 0.66820 1.61782 -31.90246 308.55652
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130.0000 14 0 -31.87186 0.55125 1.61619 -31.91189 332.24095
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135.0000 14 0 -31.79746 0.47124 1.63084 -31.82682 360.47270
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140.0000 14 0 -31.86467 0.43490 1.61529 -31.91711 323.49690
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145.0000 14 0 -31.83350 0.59393 1.61698 -31.90729 328.75195
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150.0000 14 0 -31.74269 0.59599 1.65911 -31.66259 372.18746
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155.0000 14 0 -31.92293 0.57262 1.62954 -31.83436 332.77190
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160.0000 14 0 -31.95114 0.54001 1.62677 -31.85046 313.95480
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165.0000 14 0 -31.77348 0.52251 1.63511 -31.80201 341.95260
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170.0000 14 0 -31.86184 0.51655 1.61734 -31.90523 301.04244
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175.0000 14 0 -31.50822 0.73630 1.66227 -31.64424 380.38366
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180.0000 14 0 -31.73781 0.63665 1.67520 -31.56914 406.51789
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185.0000 14 0 -31.75768 0.48996 1.62809 -31.84277 297.66524
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190.0000 14 0 -32.04824 0.56332 1.60997 -31.94801 292.64955
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195.0000 14 0 -32.04722 0.34424 1.60856 -31.95624 306.68541
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200.0000 14 0 -31.97032 0.37456 1.61055 -31.94465 300.21419
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205.0000 14 0 -31.96472 0.42436 1.60679 -31.96649 291.69632
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210.0000 14 0 -31.82436 0.61987 1.62387 -31.86728 332.56353
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215.0000 14 0 -32.05123 0.57424 1.61299 -31.93051 318.24273
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220.0000 14 0 -31.78037 0.47093 1.64480 -31.74570 347.92966
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225.0000 14 0 -31.59786 0.78088 1.65926 -31.66173 394.60792
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230.0000 14 0 -31.93692 0.67845 1.64039 -31.77132 373.48809
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235.0000 14 0 -31.72095 0.51208 1.63093 -31.82629 354.12213
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240.0000 14 0 -31.65597 0.75592 1.65102 -31.70956 401.86415
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245.0000 14 0 -31.88964 0.63251 1.61866 -31.89755 328.67394
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250.0000 14 0 -31.85626 0.57653 1.60699 -31.96533 299.80053
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.54859 1.21603 -3.50461
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 15 0 -31.95408 1.18606 2.07134 -31.65170 461.73595
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260.0000 15 0 -33.63034 0.92944 1.82956 -33.12226 619.18507
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265.0000 15 0 -34.31388 0.69943 1.68378 -34.00891 406.05154
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270.0000 15 0 -34.42262 0.57516 1.62636 -34.35813 329.41942
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275.0000 15 0 -34.42858 0.51702 1.61882 -34.40404 321.03241
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280.0000 15 0 -34.46376 0.44678 1.60580 -34.48319 300.89236
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285.0000 15 0 -34.44294 0.59768 1.60759 -34.47234 306.01134
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290.0000 15 0 -34.42565 0.52958 1.61059 -34.45405 311.91309
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295.0000 15 0 -34.35815 0.75863 1.61203 -34.44533 305.57611
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300.0000 15 0 -34.15082 0.76160 1.63897 -34.28143 362.99586
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305.0000 15 0 -34.11237 0.77971 1.66332 -34.13336 394.89425
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310.0000 15 0 -34.26222 0.76909 1.64725 -34.23112 379.81918
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315.0000 15 0 -34.41713 0.45576 1.62647 -34.35748 336.30971
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320.0000 15 0 -33.94171 0.94648 1.65602 -34.17777 375.79468
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325.0000 15 0 -34.07188 0.87049 1.66567 -34.11908 396.06562
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330.0000 15 0 -34.40903 0.62653 1.65502 -34.18385 389.46105
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335.0000 15 0 -34.43226 0.64008 1.61262 -34.44174 328.34130
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340.0000 15 0 -34.64488 0.40657 1.60706 -34.47557 301.73120
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345.0000 15 0 -34.19133 0.58685 1.62391 -34.37304 333.79348
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350.0000 15 0 -34.44287 0.57768 1.62060 -34.39317 327.02880
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355.0000 15 0 -34.41209 0.62748 1.62390 -34.37312 335.96188
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360.0000 15 0 -34.41410 0.72279 1.61608 -34.42065 320.15625
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365.0000 15 0 -34.32686 0.44169 1.64189 -34.26371 373.79015
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370.0000 15 0 -34.56633 0.51891 1.63424 -34.31022 357.90071
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375.0000 15 0 -34.74266 0.41660 1.57203 -34.68859 251.09761
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380.0000 15 0 -34.20955 0.61682 1.60041 -34.51599 303.50234
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385.0000 15 0 -34.37428 0.58217 1.64569 -34.24057 367.91496
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390.0000 15 0 -34.33527 0.67465 1.65318 -34.19502 367.38886
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395.0000 15 0 -34.31200 0.67430 1.60477 -34.48949 298.16387
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400.0000 15 0 -34.51892 0.61042 1.60738 -34.47359 297.69869
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405.0000 15 0 -34.31285 0.60405 1.61186 -34.44635 324.69836
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410.0000 15 0 -34.08009 0.67538 1.65721 -34.17052 388.50702
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415.0000 15 0 -34.41949 0.65098 1.62864 -34.34431 358.15085
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420.0000 15 0 -34.12244 0.87795 1.63058 -34.33246 350.72254
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425.0000 15 0 -34.49922 0.59549 1.62903 -34.34190 331.16261
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430.0000 15 0 -34.83976 0.41512 1.59523 -34.54751 290.03064
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435.0000 15 0 -34.83222 0.36170 1.55318 -34.80327 222.12883
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440.0000 15 0 -34.66398 0.57926 1.55646 -34.78331 224.58805
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445.0000 15 0 -34.56118 0.34769 1.57908 -34.64574 251.12308
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450.0000 15 0 -34.24422 0.42431 1.62365 -34.37462 316.79503
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455.0000 15 0 -34.39474 0.59907 1.63633 -34.29750 335.96651
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460.0000 15 0 -34.37909 0.64970 1.61856 -34.40560 322.77593
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465.0000 15 0 -34.20653 0.74140 1.63523 -34.30422 350.31657
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470.0000 15 0 -34.26743 0.62256 1.65431 -34.18816 364.18572
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475.0000 15 0 -34.25796 0.49907 1.64247 -34.26015 343.48295
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480.0000 15 0 -34.44577 0.54086 1.63460 -34.30801 334.52363
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485.0000 15 0 -34.62739 0.61607 1.60212 -34.50558 284.47600
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490.0000 15 0 -34.47289 0.63636 1.59575 -34.54430 276.44153
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495.0000 15 0 -34.50980 0.58476 1.59609 -34.54224 272.54450
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500.0000 15 0 -34.34956 0.60483 1.59453 -34.55173 285.19706
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.07472 -1.83473 1.61217
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 16 0 -34.29009 0.50345 2.03300 -34.29123 340.06113
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510.0000 16 0 -35.23572 1.42326 1.94630 -34.84175 730.71911
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515.0000 16 0 -36.18685 1.08888 1.76704 -35.97998 555.23008
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520.0000 16 0 -36.53767 0.61886 1.69240 -36.45395 414.25066
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525.0000 16 0 -36.55340 0.77228 1.66220 -36.64569 374.79085
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530.0000 16 0 -36.98742 0.54360 1.65011 -36.72244 368.69534
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535.0000 16 0 -36.80862 0.78823 1.60456 -37.01171 285.13634
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540.0000 16 0 -36.88026 0.52734 1.61693 -36.93313 300.09104
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545.0000 16 0 -36.88671 0.47262 1.63200 -36.83743 316.22306
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550.0000 16 0 -37.05186 0.50732 1.62463 -36.88425 305.42818
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555.0000 16 0 -36.89062 0.66373 1.61725 -36.93111 286.91729
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560.0000 16 0 -36.88192 0.53057 1.61755 -36.92921 290.36856
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565.0000 16 0 -36.73088 0.83048 1.61892 -36.92051 316.60957
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570.0000 16 0 -36.87196 0.58049 1.62215 -36.89997 314.14127
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575.0000 16 0 -36.99390 0.54589 1.60731 -36.99421 291.16605
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580.0000 16 0 -36.73217 0.71323 1.61810 -36.92570 319.41448
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585.0000 16 0 -36.71391 0.42632 1.64247 -36.77098 342.64216
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590.0000 16 0 -36.81941 0.76120 1.64600 -36.74857 347.89918
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595.0000 16 0 -37.05634 0.46102 1.61281 -36.95928 318.08960
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600.0000 16 0 -36.98392 0.61920 1.59604 -37.06579 267.22532
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605.0000 16 0 -36.88245 0.57020 1.61123 -36.96936 282.88345
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610.0000 16 0 -36.91370 0.51114 1.61121 -36.96943 294.71612
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615.0000 16 0 -36.74680 0.76139 1.64945 -36.72666 348.69125
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620.0000 16 0 -36.62910 0.55124 1.64706 -36.74181 345.49086
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625.0000 16 0 -36.36063 1.02256 1.69999 -36.40574 439.27585
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630.0000 16 0 -36.51208 0.89977 1.69640 -36.42853 415.52160
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635.0000 16 0 -36.18908 0.58554 1.69219 -36.45529 403.66044
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640.0000 16 0 -36.73438 0.67208 1.68551 -36.49769 415.89436
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645.0000 16 0 -36.47192 0.79515 1.66360 -36.63681 377.19839
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650.0000 16 0 -36.75481 0.68136 1.65116 -36.71580 342.19756
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655.0000 16 0 -36.96993 0.65443 1.63709 -36.80515 328.58922
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660.0000 16 0 -36.88867 0.59271 1.63286 -36.83200 316.02505
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665.0000 16 0 -36.80207 0.79552 1.62200 -36.90092 307.50628
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670.0000 16 0 -36.76548 0.72722 1.64529 -36.75303 356.36707
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675.0000 16 0 -36.78512 0.70751 1.63921 -36.79164 350.64841
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680.0000 16 0 -37.01071 0.45199 1.61330 -36.95617 303.53551
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685.0000 16 0 -36.70799 0.65522 1.63653 -36.80870 346.46141
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690.0000 16 0 -36.71362 0.59556 1.64091 -36.78088 346.17289
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695.0000 16 0 -36.52198 0.86090 1.65589 -36.68576 370.83588
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700.0000 16 0 -36.53720 0.58199 1.67203 -36.58330 383.47935
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705.0000 16 0 -36.39588 0.83132 1.69215 -36.45551 428.13402
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710.0000 16 0 -36.93614 0.54301 1.64702 -36.74207 346.14069
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715.0000 16 0 -36.95065 0.53624 1.61557 -36.94179 298.66048
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720.0000 16 0 -37.11415 0.52580 1.59228 -37.08963 261.91576
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725.0000 16 0 -36.86251 0.56280 1.61360 -36.95430 292.29698
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730.0000 16 0 -37.04139 0.64380 1.61542 -36.94269 291.08796
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735.0000 16 0 -36.78639 0.61309 1.61953 -36.91665 304.48687
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740.0000 16 0 -36.79648 0.74733 1.64729 -36.74037 357.29189
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745.0000 16 0 -37.10945 0.50284 1.61693 -36.93314 300.38436
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750.0000 16 0 -36.88689 0.78934 1.58123 -37.15984 239.90561
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.91349 2.92227 0.56747
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 17 0 -36.88970 1.70166 2.01128 -36.85244 344.89272
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760.0000 17 0 -38.18203 0.97776 1.93397 -37.36360 746.83927
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765.0000 17 0 -38.84466 1.06125 1.73283 -38.69339 473.68584
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770.0000 17 0 -39.22806 0.68458 1.66184 -39.16275 348.90830
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775.0000 17 0 -39.41872 0.76502 1.64361 -39.28326 342.46526
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780.0000 17 0 -39.32309 0.72219 1.62493 -39.40683 305.86246
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785.0000 17 0 -39.39908 0.60514 1.62501 -39.40627 299.01676
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790.0000 17 0 -39.37577 0.56622 1.61381 -39.48029 282.33209
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795.0000 17 0 -39.47223 0.53418 1.60290 -39.55245 255.95965
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800.0000 17 0 -39.25184 0.75847 1.62132 -39.43067 285.25553
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805.0000 17 0 -39.30544 0.45278 1.62545 -39.40337 309.86463
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810.0000 17 0 -39.16890 0.76351 1.66059 -39.17102 355.12364
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815.0000 17 0 -39.12407 0.89952 1.66040 -39.17229 353.25342
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820.0000 17 0 -39.58778 0.45908 1.61924 -39.44443 293.70058
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825.0000 17 0 -39.26655 0.56295 1.61992 -39.43993 295.56979
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830.0000 17 0 -39.40707 0.42911 1.64148 -39.29738 320.24816
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835.0000 17 0 -39.10301 0.79387 1.64564 -39.26990 329.60161
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840.0000 17 0 -39.44978 0.59464 1.62708 -39.39256 308.57918
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845.0000 17 0 -39.25147 0.74035 1.62412 -39.41212 301.53990
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850.0000 17 0 -39.51207 0.58395 1.62556 -39.40262 303.88156
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855.0000 17 0 -39.24391 0.59606 1.61162 -39.49480 278.70273
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860.0000 17 0 -39.28348 0.73285 1.64489 -39.27483 325.20227
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865.0000 17 0 -39.15499 0.75305 1.67084 -39.10329 370.11619
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870.0000 17 0 -39.24749 0.77619 1.67506 -39.07534 385.57531
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875.0000 17 0 -39.16569 0.70976 1.65603 -39.20117 366.51048
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880.0000 17 0 -39.27412 0.66316 1.64215 -39.29292 341.80572
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885.0000 17 0 -39.46396 0.57180 1.63436 -39.34443 316.65597
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890.0000 17 0 -39.29142 0.70119 1.63073 -39.36846 321.12229
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895.0000 17 0 -39.42856 0.67297 1.62769 -39.38852 301.71625
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900.0000 17 0 -39.11980 0.80341 1.64564 -39.26988 331.75682
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905.0000 17 0 -39.29267 0.68241 1.65260 -39.22388 340.40799
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910.0000 17 0 -39.42186 0.70083 1.63764 -39.32275 312.13680
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915.0000 17 0 -39.17558 0.69228 1.66333 -39.15291 355.84564
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920.0000 17 0 -39.30970 0.62316 1.63623 -39.33211 305.73874
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925.0000 17 0 -39.41535 0.77159 1.62687 -39.39398 314.73211
|
|
930.0000 17 0 -39.17624 0.70993 1.66356 -39.15142 365.68084
|
|
935.0000 17 0 -39.16491 0.51003 1.67347 -39.08588 361.29933
|
|
940.0000 17 0 -39.10907 0.86870 1.65208 -39.22730 335.44864
|
|
945.0000 17 0 -39.04813 0.96125 1.66119 -39.16703 363.21399
|
|
950.0000 17 0 -39.10667 0.65361 1.67052 -39.10535 379.20465
|
|
955.0000 17 0 -39.08706 0.64738 1.65830 -39.18619 359.03215
|
|
960.0000 17 0 -39.54878 0.48940 1.64690 -39.26153 328.78337
|
|
965.0000 17 0 -39.43236 0.58642 1.62147 -39.42969 286.66679
|
|
970.0000 17 0 -39.25487 0.63021 1.62471 -39.40827 304.08837
|
|
975.0000 17 0 -39.13593 0.85938 1.66873 -39.11722 380.71672
|
|
980.0000 17 0 -39.36704 0.72370 1.64079 -39.30193 331.74217
|
|
985.0000 17 0 -39.08843 1.06341 1.64911 -39.24690 346.65126
|
|
990.0000 17 0 -39.08275 0.61064 1.66449 -39.14525 352.97125
|
|
995.0000 17 0 -39.09025 0.71060 1.66166 -39.16395 340.79637
|
|
1000.0000 17 0 -39.50859 0.63180 1.63591 -39.33419 308.53271
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.48097 -0.67906 -0.89946
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 18 0 -39.15141 2.43237 1.99959 -39.36627 364.85451
|
|
1010.0000 18 0 -40.21070 1.28366 1.93618 -39.80173 721.14048
|
|
1015.0000 18 0 -41.20532 0.99799 1.79418 -40.77704 488.61794
|
|
1020.0000 18 0 -41.51109 0.80982 1.67457 -41.59856 333.81316
|
|
1025.0000 18 0 -41.84452 0.64705 1.66111 -41.69100 337.22180
|
|
1030.0000 18 0 -41.91792 0.73157 1.64822 -41.77959 323.02523
|
|
1035.0000 18 0 -41.47896 1.07187 1.65309 -41.74608 326.46390
|
|
1040.0000 18 0 -41.43317 0.95035 1.70319 -41.40200 395.66520
|
|
1045.0000 18 0 -41.65695 0.84869 1.69281 -41.47328 368.47726
|
|
1050.0000 18 0 -41.84849 0.71114 1.65461 -41.73567 334.80167
|
|
1055.0000 18 0 -41.94570 0.43935 1.63495 -41.87068 291.31865
|
|
1060.0000 18 0 -41.49235 1.06740 1.65281 -41.74801 330.62187
|
|
1065.0000 18 0 -41.63099 0.81626 1.66147 -41.68856 342.25325
|
|
1070.0000 18 0 -41.97604 0.73298 1.66440 -41.66845 346.18074
|
|
1075.0000 18 0 -41.71552 0.53367 1.64253 -41.81864 317.13293
|
|
1080.0000 18 0 -41.65034 0.80060 1.66151 -41.68826 342.24673
|
|
1085.0000 18 0 -41.87726 0.41712 1.66415 -41.67016 351.25427
|
|
1090.0000 18 0 -41.97732 0.64200 1.61763 -41.98962 276.53439
|
|
1095.0000 18 0 -41.71806 0.68649 1.63264 -41.88660 303.75222
|
|
1100.0000 18 0 -41.96617 0.61860 1.65044 -41.76432 326.51549
|
|
1105.0000 18 0 -41.76758 0.69323 1.63437 -41.87470 303.10935
|
|
1110.0000 18 0 -41.77939 0.64212 1.63896 -41.84313 295.59851
|
|
1115.0000 18 0 -41.44473 0.76475 1.70312 -41.40247 403.86000
|
|
1120.0000 18 0 -41.65869 0.69275 1.67841 -41.57222 350.08461
|
|
1125.0000 18 0 -41.43485 1.06617 1.66986 -41.63093 365.16982
|
|
1130.0000 18 0 -41.62150 0.61006 1.68010 -41.56062 357.70463
|
|
1135.0000 18 0 -41.92036 0.72186 1.64693 -41.78844 300.67628
|
|
1140.0000 18 0 -41.82195 0.65320 1.63693 -41.85707 286.32776
|
|
1145.0000 18 0 -41.68712 0.72378 1.64465 -41.80406 296.35394
|
|
1150.0000 18 0 -41.62890 0.70995 1.66463 -41.66687 336.79477
|
|
1155.0000 18 0 -42.04064 0.40752 1.64860 -41.77698 271.97345
|
|
1160.0000 18 0 -41.76728 0.61194 1.64982 -41.76855 286.03977
|
|
1165.0000 18 0 -41.64829 0.68330 1.64189 -41.82303 283.52163
|
|
1170.0000 18 0 -41.74076 0.86509 1.65285 -41.74777 304.05334
|
|
1175.0000 18 0 -41.72252 0.70106 1.63296 -41.88433 301.65002
|
|
1180.0000 18 0 -41.68575 0.72144 1.64137 -41.82663 308.61364
|
|
1185.0000 18 0 -41.73685 0.61451 1.64911 -41.77343 320.74030
|
|
1190.0000 18 0 -41.64777 0.63900 1.64131 -41.82703 308.98732
|
|
1195.0000 18 0 -41.90992 0.56853 1.65471 -41.73496 340.84540
|
|
1200.0000 18 0 -41.74366 0.78806 1.65271 -41.74873 343.32851
|
|
1205.0000 18 0 -41.56570 0.75985 1.65450 -41.73640 327.03273
|
|
1210.0000 18 0 -41.85244 0.69655 1.65812 -41.71152 328.76298
|
|
1215.0000 18 0 -41.93163 0.57738 1.63796 -41.85001 285.07208
|
|
1220.0000 18 0 -41.82219 0.71192 1.64663 -41.79047 323.40954
|
|
1225.0000 18 0 -41.67405 0.80241 1.63639 -41.86083 307.21119
|
|
1230.0000 18 0 -41.72617 0.68815 1.65222 -41.75207 313.89159
|
|
1235.0000 18 0 -42.08588 0.50578 1.62540 -41.93631 272.42332
|
|
1240.0000 18 0 -41.66716 0.74810 1.63330 -41.88204 296.16528
|
|
1245.0000 18 0 -41.73178 0.65611 1.65536 -41.73050 314.10240
|
|
1250.0000 18 0 -41.83293 0.46530 1.64389 -41.80927 305.54823
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.60361 -1.48226 2.05421
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 19 0 -41.58982 1.14897 2.02689 -41.61777 357.26090
|
|
1260.0000 19 0 -43.02700 0.99589 1.92568 -42.33848 656.27362
|
|
1265.0000 19 0 -43.58285 0.84923 1.79224 -43.28861 482.45324
|
|
1270.0000 19 0 -43.65508 0.94621 1.75489 -43.55455 409.39575
|
|
1275.0000 19 0 -43.66062 1.13831 1.74049 -43.65707 392.35031
|
|
1280.0000 19 0 -43.95291 0.64780 1.72654 -43.75638 378.97416
|
|
1285.0000 19 0 -43.90968 0.90470 1.68846 -44.02758 335.06196
|
|
1290.0000 19 0 -44.05648 0.77245 1.69992 -43.94593 358.22834
|
|
1295.0000 19 0 -43.86459 0.89384 1.68308 -44.06586 326.58845
|
|
1300.0000 19 0 -44.20199 0.49973 1.66773 -44.17512 314.04777
|
|
1305.0000 19 0 -44.28758 0.72113 1.65665 -44.25406 289.17101
|
|
1310.0000 19 0 -44.03466 0.96088 1.66225 -44.21417 307.08035
|
|
1315.0000 19 0 -44.22630 0.81614 1.69607 -43.97339 361.75057
|
|
1320.0000 19 0 -44.52909 0.54891 1.63049 -44.44029 259.05237
|
|
1325.0000 19 0 -43.75240 0.86768 1.67450 -44.12692 329.57051
|
|
1330.0000 19 0 -44.10304 0.81452 1.70984 -43.87529 374.67285
|
|
1335.0000 19 0 -44.35525 0.62837 1.65315 -44.27894 293.26143
|
|
1340.0000 19 0 -44.38087 0.51198 1.65068 -44.29658 281.85501
|
|
1345.0000 19 0 -44.04657 0.68274 1.67480 -44.12480 319.93858
|
|
1350.0000 19 0 -44.19711 0.64005 1.67022 -44.15741 323.73350
|
|
1355.0000 19 0 -44.19005 0.67088 1.66015 -44.22914 316.90832
|
|
1360.0000 19 0 -43.83323 0.88648 1.68327 -44.06450 350.78660
|
|
1365.0000 19 0 -44.11626 0.84623 1.69265 -43.99774 356.28837
|
|
1370.0000 19 0 -44.03772 0.72841 1.66943 -44.16302 327.98348
|
|
1375.0000 19 0 -43.98448 0.96371 1.70053 -43.94161 369.36137
|
|
1380.0000 19 0 -44.23914 0.86316 1.68998 -44.01672 365.13470
|
|
1385.0000 19 0 -44.14127 0.73546 1.66462 -44.19732 317.51517
|
|
1390.0000 19 0 -43.94473 0.74196 1.67370 -44.13262 326.52436
|
|
1395.0000 19 0 -44.34100 0.66099 1.66410 -44.20102 314.81446
|
|
1400.0000 19 0 -44.24620 0.61203 1.65677 -44.25319 294.38536
|
|
1405.0000 19 0 -44.03769 0.86617 1.66582 -44.18873 286.37051
|
|
1410.0000 19 0 -44.09477 0.91963 1.70232 -43.92887 370.84520
|
|
1415.0000 19 0 -44.30909 0.61076 1.66883 -44.16735 313.66914
|
|
1420.0000 19 0 -44.24440 0.64404 1.67210 -44.14402 305.94261
|
|
1425.0000 19 0 -44.15105 0.60697 1.65728 -44.24955 278.76496
|
|
1430.0000 19 0 -44.36566 0.63260 1.64486 -44.33798 276.75019
|
|
1435.0000 19 0 -44.01787 1.03096 1.67395 -44.13088 321.20333
|
|
1440.0000 19 0 -43.89046 0.99939 1.68776 -44.03252 346.09499
|
|
1445.0000 19 0 -44.15350 0.81394 1.68287 -44.06735 329.22533
|
|
1450.0000 19 0 -44.04194 0.60130 1.67103 -44.15163 319.52982
|
|
1455.0000 19 0 -44.21566 0.59318 1.67575 -44.11804 330.73689
|
|
1460.0000 19 0 -44.26097 0.52120 1.65749 -44.24807 304.97971
|
|
1465.0000 19 0 -44.36497 0.55375 1.66572 -44.18949 303.85468
|
|
1470.0000 19 0 -44.14515 0.70774 1.65902 -44.23714 297.46818
|
|
1475.0000 19 0 -44.24342 0.70462 1.65996 -44.23049 292.66497
|
|
1480.0000 19 0 -44.35716 0.69519 1.65160 -44.28998 293.73758
|
|
1485.0000 19 0 -44.50295 0.59544 1.62756 -44.46119 264.35329
|
|
1490.0000 19 0 -44.11729 0.68899 1.66361 -44.20445 313.75177
|
|
1495.0000 19 0 -44.24419 0.65129 1.68507 -44.05170 343.37729
|
|
1500.0000 19 0 -44.07607 0.86454 1.65141 -44.29137 299.32901
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.49141 -1.36837 -5.16011
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 20 0 -44.02764 0.77200 2.00976 -44.19198 325.83070
|
|
1510.0000 20 0 -45.31954 1.11931 1.92114 -44.84493 573.33817
|
|
1515.0000 20 0 -46.13958 0.85300 1.80417 -45.70673 478.86838
|
|
1520.0000 20 0 -46.54528 0.74326 1.72669 -46.27767 367.57803
|
|
1525.0000 20 0 -46.64829 0.96079 1.67636 -46.64848 332.27106
|
|
1530.0000 20 0 -46.69413 0.85075 1.66420 -46.73805 308.40957
|
|
1535.0000 20 0 -46.78294 0.67261 1.66488 -46.73308 316.96657
|
|
1540.0000 20 0 -46.72485 0.74215 1.64918 -46.84875 283.68443
|
|
1545.0000 20 0 -46.92008 0.81357 1.65716 -46.78997 305.09788
|
|
1550.0000 20 0 -46.80587 0.78660 1.64792 -46.85804 285.78014
|
|
1555.0000 20 0 -46.53278 0.77637 1.66304 -46.74661 289.89411
|
|
1560.0000 20 0 -46.34530 0.91789 1.69912 -46.48074 349.40775
|
|
1565.0000 20 0 -46.58897 0.67395 1.70267 -46.45458 364.48747
|
|
1570.0000 20 0 -46.79325 0.74890 1.67055 -46.69129 316.83825
|
|
1575.0000 20 0 -46.86566 0.60217 1.67032 -46.69301 312.97527
|
|
1580.0000 20 0 -46.55356 1.03923 1.68039 -46.61878 328.75986
|
|
1585.0000 20 0 -46.64291 0.89650 1.69310 -46.52516 353.97484
|
|
1590.0000 20 0 -46.51259 0.99578 1.67709 -46.64307 334.71339
|
|
1595.0000 20 0 -47.01481 0.71362 1.65731 -46.78887 314.98612
|
|
1600.0000 20 0 -46.80792 0.66535 1.64076 -46.91077 278.13955
|
|
1605.0000 20 0 -46.83686 0.79510 1.65554 -46.80187 282.45505
|
|
1610.0000 20 0 -46.72171 0.86313 1.65224 -46.82617 300.19724
|
|
1615.0000 20 0 -46.01069 1.24260 1.69800 -46.48907 356.67070
|
|
1620.0000 20 0 -46.40812 1.09670 1.72726 -46.27344 387.84434
|
|
1625.0000 20 0 -46.73292 0.66536 1.67316 -46.67202 313.22369
|
|
1630.0000 20 0 -46.68273 0.86210 1.67459 -46.66154 325.80685
|
|
1635.0000 20 0 -46.54697 0.89459 1.67901 -46.62896 329.13737
|
|
1640.0000 20 0 -46.58776 0.69980 1.69440 -46.51559 346.85126
|
|
1645.0000 20 0 -46.77560 0.78295 1.65252 -46.82413 296.68617
|
|
1650.0000 20 0 -46.62838 0.68608 1.69319 -46.52448 344.01018
|
|
1655.0000 20 0 -46.64938 1.03338 1.67246 -46.67723 326.22376
|
|
1660.0000 20 0 -46.54813 0.80060 1.70236 -46.45687 382.14219
|
|
1665.0000 20 0 -46.98419 0.58451 1.66536 -46.72953 312.63544
|
|
1670.0000 20 0 -46.59821 0.92635 1.63227 -46.97332 271.76740
|
|
1675.0000 20 0 -46.32516 0.77204 1.69822 -46.48743 362.47905
|
|
1680.0000 20 0 -46.40382 0.96902 1.71091 -46.39393 372.23191
|
|
1685.0000 20 0 -46.88368 0.64605 1.67369 -46.66812 332.34253
|
|
1690.0000 20 0 -46.79550 0.60374 1.67127 -46.68595 321.61899
|
|
1695.0000 20 0 -46.66901 0.61812 1.63352 -46.96416 262.54708
|
|
1700.0000 20 0 -46.83281 0.56933 1.65324 -46.81885 294.11516
|
|
1705.0000 20 0 -46.70969 0.84790 1.65383 -46.81449 298.18166
|
|
1710.0000 20 0 -46.87572 0.67398 1.63325 -46.96613 275.43305
|
|
1715.0000 20 0 -46.63960 0.91662 1.66856 -46.70594 337.76366
|
|
1720.0000 20 0 -46.96014 0.73932 1.64671 -46.86694 295.91907
|
|
1725.0000 20 0 -46.80338 0.90184 1.65202 -46.82782 294.11986
|
|
1730.0000 20 0 -46.77687 0.75065 1.66375 -46.74141 307.59268
|
|
1735.0000 20 0 -46.62292 0.80759 1.64861 -46.85291 293.68700
|
|
1740.0000 20 0 -46.55237 0.79937 1.68047 -46.61819 330.53520
|
|
1745.0000 20 0 -46.98501 0.51998 1.66719 -46.71607 314.31831
|
|
1750.0000 20 0 -46.69917 0.83176 1.66517 -46.73096 316.09676
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38391 0.36180 -0.26712
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 21 0 -46.34398 1.39040 2.02299 -46.55171 340.26874
|
|
1760.0000 21 0 -47.87986 1.08557 1.93187 -47.24528 628.73219
|
|
1765.0000 21 0 -48.80698 0.96393 1.78455 -48.36664 426.54563
|
|
1770.0000 21 0 -49.08016 0.78780 1.68903 -49.09366 345.40062
|
|
1775.0000 21 0 -49.34692 0.68396 1.66482 -49.27796 331.18473
|
|
1780.0000 21 0 -49.47387 0.79873 1.64006 -49.46645 300.91364
|
|
1785.0000 21 0 -49.22402 0.77441 1.65525 -49.35080 320.48986
|
|
1790.0000 21 0 -49.68257 0.66805 1.64176 -49.45344 295.08463
|
|
1795.0000 21 0 -49.38252 0.76968 1.63366 -49.51514 265.69514
|
|
1800.0000 21 0 -49.29366 0.80486 1.63706 -49.48924 270.96398
|
|
1805.0000 21 0 -49.37845 0.64596 1.67196 -49.22359 335.41929
|
|
1810.0000 21 0 -49.35129 0.86543 1.66853 -49.24972 343.77616
|
|
1815.0000 21 0 -49.20679 0.67098 1.67578 -49.19450 356.22786
|
|
1820.0000 21 0 -49.21819 1.07999 1.68360 -49.13499 351.41493
|
|
1825.0000 21 0 -49.37891 0.77237 1.67046 -49.23504 336.20697
|
|
1830.0000 21 0 -49.42616 0.93870 1.63759 -49.48519 294.28539
|
|
1835.0000 21 0 -49.28387 0.89561 1.65085 -49.38431 301.78096
|
|
1840.0000 21 0 -49.26896 0.72289 1.64704 -49.41331 299.66854
|
|
1845.0000 21 0 -49.03926 0.95712 1.68041 -49.15932 346.94183
|
|
1850.0000 21 0 -48.97610 1.08097 1.70615 -48.96338 394.37644
|
|
1855.0000 21 0 -49.36122 0.89408 1.68850 -49.09770 362.76296
|
|
1860.0000 21 0 -48.95951 1.09341 1.68379 -49.13356 350.39036
|
|
1865.0000 21 0 -49.43011 0.64237 1.69272 -49.06557 364.87478
|
|
1870.0000 21 0 -49.12636 1.01466 1.67519 -49.19903 345.35634
|
|
1875.0000 21 0 -49.17575 0.85561 1.66250 -49.29564 329.72076
|
|
1880.0000 21 0 -49.34786 0.79036 1.65246 -49.37201 308.07663
|
|
1885.0000 21 0 -49.20791 0.72853 1.66457 -49.27988 345.66016
|
|
1890.0000 21 0 -48.70388 1.51425 1.69927 -49.01577 373.22065
|
|
1895.0000 21 0 -49.32484 0.86787 1.68989 -49.08710 377.58667
|
|
1900.0000 21 0 -49.11261 0.71658 1.65889 -49.32310 330.26271
|
|
1905.0000 21 0 -49.41109 0.82137 1.67240 -49.22027 341.20212
|
|
1910.0000 21 0 -49.24393 0.97834 1.65449 -49.35658 310.28157
|
|
1915.0000 21 0 -48.99670 1.07921 1.66457 -49.27987 325.05206
|
|
1920.0000 21 0 -49.13206 0.93021 1.69743 -49.02977 374.28749
|
|
1925.0000 21 0 -49.24759 0.84950 1.67195 -49.22369 338.85966
|
|
1930.0000 21 0 -49.03668 0.88042 1.68970 -49.08855 362.77741
|
|
1935.0000 21 0 -49.18545 1.06066 1.67041 -49.23538 341.43399
|
|
1940.0000 21 0 -49.16611 0.88583 1.67053 -49.23449 342.09291
|
|
1945.0000 21 0 -49.38191 0.72843 1.66900 -49.24616 327.66706
|
|
1950.0000 21 0 -49.10182 1.15372 1.67262 -49.21862 349.60790
|
|
1955.0000 21 0 -49.18233 0.88687 1.68323 -49.13780 351.32553
|
|
1960.0000 21 0 -49.70805 0.53053 1.62906 -49.55013 275.37749
|
|
1965.0000 21 0 -49.45243 0.86444 1.63480 -49.50642 285.82428
|
|
1970.0000 21 0 -49.17382 0.82448 1.65824 -49.32806 319.09220
|
|
1975.0000 21 0 -49.37509 0.80537 1.67198 -49.22346 343.60847
|
|
1980.0000 21 0 -49.09313 0.94156 1.66439 -49.28126 324.13004
|
|
1985.0000 21 0 -49.21514 0.69785 1.67771 -49.17981 344.95864
|
|
1990.0000 21 0 -49.13753 1.07219 1.65739 -49.33448 320.21652
|
|
1995.0000 21 0 -49.01385 1.02043 1.68865 -49.09655 357.80503
|
|
2000.0000 21 0 -49.12246 1.09503 1.68069 -49.15713 352.94089
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.29004 3.97938 -2.29366
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2005.0000 22 0 -48.81918 1.10697 2.02178 -49.02615 370.16539
|
|
2010.0000 22 0 -50.94915 1.47410 1.88312 -50.11481 544.55192
|
|
2015.0000 22 0 -51.71119 0.94845 1.71224 -51.45651 402.25105
|
|
2020.0000 22 0 -51.92392 0.87533 1.66096 -51.85909 328.13805
|
|
2025.0000 22 0 -52.03300 0.94337 1.64038 -52.02071 304.34347
|
|
2030.0000 22 0 -51.82251 0.80209 1.64663 -51.97160 324.53254
|
|
2035.0000 22 0 -52.05056 0.76264 1.65213 -51.92843 320.43243
|
|
2040.0000 22 0 -52.14267 0.65951 1.65435 -51.91096 319.26677
|
|
2045.0000 22 0 -51.96170 0.88008 1.63086 -52.09542 296.30241
|
|
2050.0000 22 0 -52.20319 0.65385 1.62182 -52.16637 274.69143
|
|
2055.0000 22 0 -52.18930 0.82395 1.61999 -52.18076 272.47649
|
|
2060.0000 22 0 -52.13191 0.76565 1.61137 -52.24844 260.43034
|
|
2065.0000 22 0 -51.95425 0.70087 1.64201 -52.00786 307.33566
|
|
2070.0000 22 0 -51.98647 0.93523 1.65236 -51.92661 310.64360
|
|
2075.0000 22 0 -51.72984 0.95600 1.65113 -51.93629 308.41706
|
|
2080.0000 22 0 -51.92240 0.78761 1.67701 -51.73308 336.16101
|
|
2085.0000 22 0 -51.93728 0.81852 1.67243 -51.76904 343.79270
|
|
2090.0000 22 0 -51.62409 0.96161 1.67544 -51.74544 356.15143
|
|
2095.0000 22 0 -51.99867 0.86885 1.66659 -51.81490 331.40488
|
|
2100.0000 22 0 -51.99194 0.81552 1.66493 -51.82796 327.51843
|
|
2105.0000 22 0 -51.87255 0.94898 1.66795 -51.80424 337.96048
|
|
2110.0000 22 0 -51.93905 0.77104 1.67134 -51.77760 338.92344
|
|
2115.0000 22 0 -51.58236 0.95342 1.67935 -51.71474 366.85965
|
|
2120.0000 22 0 -52.00279 1.14207 1.66237 -51.84801 327.08874
|
|
2125.0000 22 0 -51.97724 0.89822 1.65201 -51.92940 316.30370
|
|
2130.0000 22 0 -51.48867 1.15205 1.66128 -51.85656 340.27643
|
|
2135.0000 22 0 -51.40565 1.25988 1.71067 -51.46881 403.37646
|
|
2140.0000 22 0 -51.61595 0.91177 1.67717 -51.73183 346.97244
|
|
2145.0000 22 0 -52.05549 0.84181 1.66958 -51.79139 340.89521
|
|
2150.0000 22 0 -51.96529 0.72957 1.63408 -52.07018 304.98775
|
|
2155.0000 22 0 -51.79711 0.67606 1.66554 -51.82315 333.02260
|
|
2160.0000 22 0 -51.65580 1.07113 1.67110 -51.77947 351.36068
|
|
2165.0000 22 0 -51.57740 1.13894 1.68702 -51.65451 354.76065
|
|
2170.0000 22 0 -52.04533 0.79399 1.65238 -51.92646 321.46879
|
|
2175.0000 22 0 -51.97536 0.86139 1.62237 -52.16212 278.64838
|
|
2180.0000 22 0 -51.69290 0.95940 1.67970 -51.71198 372.84589
|
|
2185.0000 22 0 -52.34759 0.60018 1.62382 -52.15073 279.34203
|
|
2190.0000 22 0 -51.62803 0.84545 1.62499 -52.14150 280.06446
|
|
2195.0000 22 0 -51.97957 0.71645 1.66693 -51.81225 335.47851
|
|
2200.0000 22 0 -51.71656 0.90878 1.66319 -51.84161 329.31858
|
|
2205.0000 22 0 -51.94110 0.85695 1.66277 -51.84485 324.98703
|
|
2210.0000 22 0 -52.39412 0.59200 1.61534 -52.21725 257.58907
|
|
2215.0000 22 0 -52.48337 0.67573 1.60042 -52.33443 240.08576
|
|
2220.0000 22 0 -52.24777 0.66665 1.60265 -52.31690 244.56736
|
|
2225.0000 22 0 -51.85050 0.78647 1.63080 -52.09588 286.03379
|
|
2230.0000 22 0 -51.64028 0.80658 1.67324 -51.76268 333.57032
|
|
2235.0000 22 0 -51.55128 1.00415 1.69771 -51.57052 376.72165
|
|
2240.0000 22 0 -51.83933 0.86472 1.69106 -51.62277 369.62963
|
|
2245.0000 22 0 -51.84064 1.02328 1.65234 -51.92678 309.64034
|
|
2250.0000 22 0 -51.67214 0.84884 1.66671 -51.81397 325.98113
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.19654 -1.99645 4.60855
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2255.0000 23 0 -51.13919 2.45387 2.02995 -51.43262 382.11144
|
|
2260.0000 23 0 -53.80686 1.41993 1.86442 -52.77135 528.92075
|
|
2265.0000 23 0 -53.93537 1.15126 1.72177 -53.92502 387.49201
|
|
2270.0000 23 0 -54.29404 0.94131 1.69060 -54.17716 363.82250
|
|
2275.0000 23 0 -54.33481 0.90975 1.66000 -54.42465 316.76042
|
|
2280.0000 23 0 -54.33061 0.85664 1.67201 -54.32748 329.59539
|
|
2285.0000 23 0 -54.34770 0.95200 1.68010 -54.26207 352.62575
|
|
2290.0000 23 0 -54.68149 0.87638 1.65531 -54.46255 306.03267
|
|
2295.0000 23 0 -54.67503 0.87790 1.61811 -54.76337 255.68166
|
|
2300.0000 23 0 -54.61000 0.76269 1.62405 -54.71540 269.03407
|
|
2305.0000 23 0 -54.44454 0.70092 1.63670 -54.61309 284.19915
|
|
2310.0000 23 0 -54.43542 1.16968 1.67417 -54.31001 338.45829
|
|
2315.0000 23 0 -54.15435 1.12154 1.65756 -54.44435 309.27492
|
|
2320.0000 23 0 -54.20056 1.08415 1.70329 -54.07450 369.80442
|
|
2325.0000 23 0 -54.68522 0.74361 1.66192 -54.40913 323.28913
|
|
2330.0000 23 0 -54.09743 1.19883 1.63821 -54.60083 295.45584
|
|
2335.0000 23 0 -54.50165 0.78790 1.65944 -54.42918 322.53752
|
|
2340.0000 23 0 -54.26845 0.87539 1.65770 -54.44324 314.22643
|
|
2345.0000 23 0 -54.64927 0.94885 1.66149 -54.41253 316.00317
|
|
2350.0000 23 0 -54.60448 0.99005 1.64708 -54.52912 297.70737
|
|
2355.0000 23 0 -54.60830 0.70818 1.64560 -54.54106 307.75214
|
|
2360.0000 23 0 -54.45197 0.89159 1.66116 -54.41520 325.87817
|
|
2365.0000 23 0 -54.71422 0.84744 1.64532 -54.54337 301.16418
|
|
2370.0000 23 0 -54.23515 1.07083 1.66322 -54.39855 336.46686
|
|
2375.0000 23 0 -54.37676 1.02259 1.66507 -54.38360 330.99305
|
|
2380.0000 23 0 -54.13793 1.03060 1.69924 -54.10729 378.01605
|
|
2385.0000 23 0 -54.37935 1.01238 1.69371 -54.15198 363.43399
|
|
2390.0000 23 0 -54.55603 1.03666 1.65969 -54.42716 309.70480
|
|
2395.0000 23 0 -54.51169 0.90512 1.65167 -54.49201 312.48636
|
|
2400.0000 23 0 -54.58448 0.99378 1.63444 -54.63137 291.22510
|
|
2405.0000 23 0 -54.46623 0.90739 1.64370 -54.55643 292.67661
|
|
2410.0000 23 0 -54.85207 0.58788 1.63538 -54.62371 283.48929
|
|
2415.0000 23 0 -54.75855 0.82386 1.61383 -54.79801 261.20109
|
|
2420.0000 23 0 -54.87342 0.70949 1.60968 -54.83157 256.17856
|
|
2425.0000 23 0 -54.40013 0.93811 1.64133 -54.57564 298.18053
|
|
2430.0000 23 0 -54.23863 1.09784 1.67234 -54.32483 333.51032
|
|
2435.0000 23 0 -54.58401 0.84836 1.67159 -54.33086 332.04205
|
|
2440.0000 23 0 -54.68496 0.93257 1.63346 -54.63928 279.47369
|
|
2445.0000 23 0 -54.37598 0.80510 1.63714 -54.60947 288.30350
|
|
2450.0000 23 0 -54.45334 0.84428 1.66956 -54.34733 320.41726
|
|
2455.0000 23 0 -54.51297 0.88716 1.65132 -54.49485 311.25501
|
|
2460.0000 23 0 -54.40061 0.81052 1.64524 -54.54398 305.01225
|
|
2465.0000 23 0 -54.20700 0.89240 1.68448 -54.22666 351.45362
|
|
2470.0000 23 0 -54.20338 1.06230 1.68119 -54.25325 343.82606
|
|
2475.0000 23 0 -54.24905 0.92788 1.68187 -54.24774 349.30312
|
|
2480.0000 23 0 -54.25499 1.01217 1.69541 -54.13826 361.40437
|
|
2485.0000 23 0 -54.43661 0.78726 1.68213 -54.24560 344.08235
|
|
2490.0000 23 0 -54.21160 1.10136 1.67704 -54.28682 321.42878
|
|
2495.0000 23 0 -54.44712 1.01597 1.67349 -54.31551 333.34318
|
|
2500.0000 23 0 -54.31281 1.28269 1.67268 -54.32210 341.59761
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.35235 -2.52756 2.72514
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2505.0000 24 0 -53.98845 1.31599 1.98632 -54.27319 350.32442
|
|
2510.0000 24 0 -55.76733 1.32055 1.87447 -55.20380 547.73475
|
|
2515.0000 24 0 -56.35835 1.36920 1.78920 -55.91324 460.11855
|
|
2520.0000 24 0 -57.00621 0.74427 1.69120 -56.72862 340.87153
|
|
2525.0000 24 0 -56.62146 1.07592 1.68175 -56.80724 319.81544
|
|
2530.0000 24 0 -57.05525 0.86937 1.67309 -56.87930 314.67454
|
|
2535.0000 24 0 -56.95755 0.91339 1.66367 -56.95771 311.31353
|
|
2540.0000 24 0 -56.69905 0.88736 1.68487 -56.78128 327.39998
|
|
2545.0000 24 0 -56.80664 0.92228 1.65344 -57.04282 298.17484
|
|
2550.0000 24 0 -56.89265 1.00677 1.68889 -56.74787 342.94846
|
|
2555.0000 24 0 -57.05341 0.77327 1.67111 -56.89579 309.76305
|
|
2560.0000 24 0 -57.15297 0.80208 1.64690 -57.09727 264.87565
|
|
2565.0000 24 0 -57.13862 0.65466 1.63223 -57.21930 258.47614
|
|
2570.0000 24 0 -56.87012 0.78843 1.66648 -56.93434 303.88574
|
|
2575.0000 24 0 -57.22751 0.65919 1.63570 -57.19041 263.16833
|
|
2580.0000 24 0 -57.05020 0.73327 1.64219 -57.13645 273.33964
|
|
2585.0000 24 0 -57.27221 0.72542 1.65735 -57.01028 288.47066
|
|
2590.0000 24 0 -57.27845 0.67946 1.61572 -57.35664 251.08588
|
|
2595.0000 24 0 -56.83292 0.77796 1.64730 -57.09394 284.96083
|
|
2600.0000 24 0 -56.58009 0.91285 1.70001 -56.65535 341.05715
|
|
2605.0000 24 0 -56.35608 1.33593 1.73183 -56.39058 382.97884
|
|
2610.0000 24 0 -56.89326 1.00343 1.69948 -56.65976 331.75982
|
|
2615.0000 24 0 -57.14876 0.75797 1.66826 -56.91955 297.65045
|
|
2620.0000 24 0 -57.00433 0.87726 1.66144 -56.97627 273.97175
|
|
2625.0000 24 0 -56.74571 0.96597 1.66346 -56.95942 289.56369
|
|
2630.0000 24 0 -56.50756 1.18326 1.69635 -56.68582 334.62598
|
|
2635.0000 24 0 -56.90616 0.90975 1.68731 -56.76099 325.53847
|
|
2640.0000 24 0 -56.58390 0.86571 1.68338 -56.79368 306.48257
|
|
2645.0000 24 0 -57.11570 0.83395 1.69294 -56.71414 323.41331
|
|
2650.0000 24 0 -57.06072 0.94874 1.64301 -57.12964 273.27454
|
|
2655.0000 24 0 -56.90101 0.96119 1.66241 -56.96815 307.62737
|
|
2660.0000 24 0 -57.10394 0.85000 1.68229 -56.80278 334.79532
|
|
2665.0000 24 0 -56.92375 1.00273 1.64766 -57.09092 290.70247
|
|
2670.0000 24 0 -56.88380 0.86163 1.67047 -56.90110 312.98821
|
|
2675.0000 24 0 -57.08421 0.80149 1.67989 -56.82278 336.70560
|
|
2680.0000 24 0 -57.18101 0.80683 1.65778 -57.00668 282.37211
|
|
2685.0000 24 0 -56.66556 0.93154 1.67928 -56.82783 299.23260
|
|
2690.0000 24 0 -56.53909 1.02685 1.67679 -56.84854 295.10267
|
|
2695.0000 24 0 -56.82716 0.68254 1.69936 -56.66079 316.32757
|
|
2700.0000 24 0 -56.96693 0.73808 1.67433 -56.86900 301.17847
|
|
2705.0000 24 0 -56.97588 0.79095 1.65766 -57.00772 273.81985
|
|
2710.0000 24 0 -56.86027 0.92516 1.66529 -56.94424 286.76426
|
|
2715.0000 24 0 -56.68826 0.87352 1.68402 -56.78835 316.11312
|
|
2720.0000 24 0 -56.66887 1.13343 1.70794 -56.58934 342.34814
|
|
2725.0000 24 0 -56.76663 0.87717 1.67217 -56.88701 292.41426
|
|
2730.0000 24 0 -56.86738 1.00686 1.69416 -56.70404 316.39195
|
|
2735.0000 24 0 -56.61804 1.27251 1.69242 -56.71847 338.18416
|
|
2740.0000 24 0 -56.75536 0.95440 1.69649 -56.68467 331.95173
|
|
2745.0000 24 0 -56.63760 1.01180 1.68953 -56.74253 317.93150
|
|
2750.0000 24 0 -56.52586 0.77601 1.70045 -56.65169 321.55218
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.09592 0.25988 -1.27394
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2755.0000 25 0 -56.84142 1.43126 1.99182 -56.72021 326.86694
|
|
2760.0000 25 0 -58.32362 1.28975 1.86917 -57.76883 498.23039
|
|
2765.0000 25 0 -59.00232 1.08768 1.74914 -58.79509 364.75423
|
|
2770.0000 25 0 -58.83695 1.08610 1.73144 -58.94637 369.59924
|
|
2775.0000 25 0 -59.05223 0.99779 1.72996 -58.95908 375.04504
|
|
2780.0000 25 0 -59.37211 0.95996 1.69896 -59.22413 327.07882
|
|
2785.0000 25 0 -59.02819 1.01593 1.69530 -59.25542 311.28728
|
|
2790.0000 25 0 -59.03453 1.35069 1.69463 -59.26115 309.48785
|
|
2795.0000 25 0 -59.42342 0.98226 1.68527 -59.34111 300.74576
|
|
2800.0000 25 0 -59.67412 0.91411 1.66775 -59.49096 313.04646
|
|
2805.0000 25 0 -59.50436 0.93147 1.63500 -59.77092 267.06697
|
|
2810.0000 25 0 -59.78181 0.75718 1.64329 -59.70009 279.36717
|
|
2815.0000 25 0 -59.31923 0.96920 1.66349 -59.52740 289.67598
|
|
2820.0000 25 0 -59.44569 0.93949 1.68414 -59.35076 340.82656
|
|
2825.0000 25 0 -59.01824 1.14073 1.68361 -59.35536 323.76581
|
|
2830.0000 25 0 -59.15729 1.16100 1.72949 -58.96304 376.93400
|
|
2835.0000 25 0 -59.48302 0.76780 1.68006 -59.38568 311.80864
|
|
2840.0000 25 0 -59.58516 0.89944 1.65758 -59.57790 289.80277
|
|
2845.0000 25 0 -59.55130 0.79755 1.67022 -59.46981 297.94814
|
|
2850.0000 25 0 -59.45334 0.87641 1.66466 -59.51734 304.14167
|
|
2855.0000 25 0 -59.23557 1.27001 1.68891 -59.31004 334.81946
|
|
2860.0000 25 0 -59.45382 1.09104 1.67622 -59.41852 325.49385
|
|
2865.0000 25 0 -59.40396 0.83438 1.68064 -59.38077 320.22894
|
|
2870.0000 25 0 -59.46872 0.99726 1.68736 -59.32332 332.62383
|
|
2875.0000 25 0 -59.22383 1.11792 1.68858 -59.31286 318.67564
|
|
2880.0000 25 0 -59.01808 1.10547 1.71622 -59.07656 361.19359
|
|
2885.0000 25 0 -59.26155 1.28539 1.69458 -59.26153 338.75733
|
|
2890.0000 25 0 -58.91409 1.09324 1.72297 -59.01878 388.12403
|
|
2895.0000 25 0 -59.39743 0.91217 1.70568 -59.16667 364.27204
|
|
2900.0000 25 0 -59.64705 0.92744 1.66649 -59.50170 299.95978
|
|
2905.0000 25 0 -59.52229 0.97683 1.65004 -59.64236 289.05825
|
|
2910.0000 25 0 -59.63556 0.97859 1.66454 -59.51841 311.82075
|
|
2915.0000 25 0 -59.37735 1.09443 1.66759 -59.49227 312.61162
|
|
2920.0000 25 0 -59.60905 1.06247 1.67943 -59.39108 322.67167
|
|
2925.0000 25 0 -59.41450 0.97980 1.67063 -59.46632 311.31338
|
|
2930.0000 25 0 -58.96982 1.20707 1.69564 -59.25246 329.95523
|
|
2935.0000 25 0 -59.54427 0.88533 1.69742 -59.23723 350.42016
|
|
2940.0000 25 0 -59.56261 1.20107 1.66978 -59.47357 307.70550
|
|
2945.0000 25 0 -59.01417 1.14949 1.68518 -59.34195 322.41994
|
|
2950.0000 25 0 -59.38773 1.00511 1.69562 -59.25264 340.40093
|
|
2955.0000 25 0 -59.37436 0.95327 1.68761 -59.32114 340.07330
|
|
2960.0000 25 0 -59.68837 0.95108 1.67527 -59.42663 322.62006
|
|
2965.0000 25 0 -59.61584 1.01817 1.65529 -59.59747 295.04220
|
|
2970.0000 25 0 -59.40950 0.98402 1.65121 -59.63239 279.62779
|
|
2975.0000 25 0 -59.77320 0.87177 1.66057 -59.55231 303.46001
|
|
2980.0000 25 0 -59.70954 1.10789 1.63547 -59.76690 277.28529
|
|
2985.0000 25 0 -59.57381 0.98696 1.63561 -59.76576 266.56210
|
|
2990.0000 25 0 -58.90581 1.27851 1.70239 -59.19480 363.12388
|
|
2995.0000 25 0 -59.37017 1.04092 1.70469 -59.17515 352.46494
|
|
3000.0000 25 0 -59.20889 1.12051 1.67646 -59.41650 317.36445
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.09371 0.09020 -0.11468
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3005.0000 26 0 -59.38123 1.19259 1.99476 -59.19320 339.15796
|
|
3010.0000 26 0 -60.62236 1.88195 1.87401 -60.25295 518.98413
|
|
3015.0000 26 0 -61.03637 1.43056 1.81172 -60.79969 490.54647
|
|
3020.0000 26 0 -62.00622 1.07612 1.71096 -61.68399 356.36756
|
|
3025.0000 26 0 -61.60701 1.11275 1.70732 -61.71588 354.01151
|
|
3030.0000 26 0 -61.55509 1.03225 1.75022 -61.33941 386.02766
|
|
3035.0000 26 0 -61.72541 1.14804 1.70358 -61.74875 345.90963
|
|
3040.0000 26 0 -62.19235 0.93183 1.67214 -62.02467 305.62812
|
|
3045.0000 26 0 -61.52331 1.25471 1.67947 -61.96032 307.23907
|
|
3050.0000 26 0 -62.02425 0.92752 1.69777 -61.79975 335.82387
|
|
3055.0000 26 0 -62.15656 0.80543 1.65350 -62.18829 288.38286
|
|
3060.0000 26 0 -62.00127 0.92819 1.63835 -62.32120 264.17090
|
|
3065.0000 26 0 -62.31629 0.80321 1.65859 -62.14361 276.90616
|
|
3070.0000 26 0 -61.92655 0.95682 1.66773 -62.06332 298.63219
|
|
3075.0000 26 0 -61.87058 1.08872 1.67169 -62.02864 303.51432
|
|
3080.0000 26 0 -61.96578 0.91679 1.66939 -62.04875 308.39020
|
|
3085.0000 26 0 -62.00079 1.08222 1.68151 -61.94240 313.65951
|
|
3090.0000 26 0 -62.14783 0.94642 1.65649 -62.16198 290.35873
|
|
3095.0000 26 0 -62.15270 0.90909 1.66335 -62.10181 303.87336
|
|
3100.0000 26 0 -62.07075 1.12094 1.67453 -62.00368 320.44277
|
|
3105.0000 26 0 -62.00515 0.96244 1.66412 -62.09505 303.44389
|
|
3110.0000 26 0 -61.82304 1.10133 1.67890 -61.96532 307.45210
|
|
3115.0000 26 0 -61.76687 1.15875 1.69543 -61.82028 331.00423
|
|
3120.0000 26 0 -61.38132 1.32928 1.70958 -61.69611 344.54429
|
|
3125.0000 26 0 -61.67395 1.20009 1.73958 -61.43275 396.21029
|
|
3130.0000 26 0 -62.08130 1.05454 1.69957 -61.78390 347.38712
|
|
3135.0000 26 0 -61.97296 0.83270 1.68189 -61.93912 322.59425
|
|
3140.0000 26 0 -62.32634 0.72926 1.65100 -62.21018 269.59083
|
|
3145.0000 26 0 -62.03544 0.96333 1.66078 -62.12433 288.72388
|
|
3150.0000 26 0 -61.87135 1.27369 1.68318 -61.92775 326.33551
|
|
3155.0000 26 0 -62.31272 0.74685 1.66783 -62.06252 300.49831
|
|
3160.0000 26 0 -61.99573 1.20571 1.66231 -62.11095 282.90412
|
|
3165.0000 26 0 -61.83649 0.95114 1.71016 -61.69098 353.51249
|
|
3170.0000 26 0 -62.13432 0.97264 1.70175 -61.76479 339.43225
|
|
3175.0000 26 0 -61.82030 1.16757 1.69308 -61.84091 335.20780
|
|
3180.0000 26 0 -62.41791 0.68507 1.65861 -62.14343 287.57790
|
|
3185.0000 26 0 -62.31998 0.74988 1.63719 -62.33137 258.30058
|
|
3190.0000 26 0 -61.96342 1.09860 1.66629 -62.07604 295.75967
|
|
3195.0000 26 0 -61.97439 1.04612 1.66799 -62.06108 304.29211
|
|
3200.0000 26 0 -62.33991 0.88748 1.65852 -62.14420 289.28114
|
|
3205.0000 26 0 -61.88007 1.03815 1.66736 -62.06665 299.71536
|
|
3210.0000 26 0 -62.19367 1.00868 1.66310 -62.10402 297.90945
|
|
3215.0000 26 0 -62.33879 0.74969 1.64586 -62.25528 276.01118
|
|
3220.0000 26 0 -62.40559 0.86227 1.63420 -62.35767 271.47026
|
|
3225.0000 26 0 -62.21848 0.81324 1.64108 -62.29730 273.25217
|
|
3230.0000 26 0 -61.61758 0.93395 1.68158 -61.94181 302.75147
|
|
3235.0000 26 0 -61.70833 1.33903 1.73367 -61.48461 381.28261
|
|
3240.0000 26 0 -61.87753 0.87942 1.68040 -61.95216 328.48563
|
|
3245.0000 26 0 -61.96992 0.93587 1.68412 -61.91948 329.82695
|
|
3250.0000 26 0 -62.57210 0.73772 1.62920 -62.40155 252.58299
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.60762 1.01937 -1.87026
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3255.0000 27 0 -62.40087 0.92642 1.92890 -62.28992 270.62340
|
|
3260.0000 27 0 -64.04033 1.22472 1.80251 -63.42737 452.24938
|
|
3265.0000 27 0 -64.20758 1.62394 1.71226 -64.23965 347.69827
|
|
3270.0000 27 0 -64.29746 1.38485 1.71243 -64.23809 367.08345
|
|
3275.0000 27 0 -64.15343 1.31234 1.70127 -64.33861 332.67761
|
|
3280.0000 27 0 -64.35010 1.07463 1.71357 -64.22788 367.59213
|
|
3285.0000 27 0 -64.44391 1.03047 1.71432 -64.22108 353.20821
|
|
3290.0000 27 0 -63.99306 1.33208 1.71378 -64.22594 359.36829
|
|
3295.0000 27 0 -64.54539 1.05843 1.72400 -64.13400 366.78704
|
|
3300.0000 27 0 -64.73360 1.12925 1.66136 -64.69776 287.26907
|
|
3305.0000 27 0 -64.62191 1.05666 1.67118 -64.60941 311.03172
|
|
3310.0000 27 0 -64.48776 1.14312 1.69739 -64.37345 347.82253
|
|
3315.0000 27 0 -64.80786 0.75637 1.67810 -64.54713 315.71309
|
|
3320.0000 27 0 -64.59223 1.18903 1.66810 -64.63706 298.96718
|
|
3325.0000 27 0 -64.37407 1.21694 1.67359 -64.58770 309.45443
|
|
3330.0000 27 0 -64.31920 1.06909 1.71349 -64.22861 357.41725
|
|
3335.0000 27 0 -64.44402 1.19795 1.67719 -64.55532 310.46240
|
|
3340.0000 27 0 -64.51324 1.03494 1.67597 -64.56626 309.69290
|
|
3345.0000 27 0 -64.67453 1.27090 1.66344 -64.67902 293.10890
|
|
3350.0000 27 0 -64.75914 0.94316 1.65994 -64.71053 293.84221
|
|
3355.0000 27 0 -64.44521 0.89211 1.66403 -64.67369 299.94905
|
|
3360.0000 27 0 -64.35544 1.02888 1.69750 -64.37252 341.41254
|
|
3365.0000 27 0 -64.38071 1.18273 1.70880 -64.27080 342.60385
|
|
3370.0000 27 0 -64.26866 1.19468 1.72063 -64.16432 369.79788
|
|
3375.0000 27 0 -64.12883 1.48422 1.70541 -64.30135 351.14781
|
|
3380.0000 27 0 -63.92782 1.48044 1.73158 -64.06578 388.35637
|
|
3385.0000 27 0 -64.37411 1.19536 1.70487 -64.30620 352.22149
|
|
3390.0000 27 0 -64.12059 1.19762 1.72693 -64.10763 362.38579
|
|
3395.0000 27 0 -64.53860 1.14987 1.71178 -64.24398 356.93964
|
|
3400.0000 27 0 -64.46207 1.29457 1.68606 -64.47547 319.47869
|
|
3405.0000 27 0 -64.48015 1.01074 1.67406 -64.58348 301.57992
|
|
3410.0000 27 0 -64.51437 1.18348 1.69787 -64.36917 334.62084
|
|
3415.0000 27 0 -64.28148 1.31387 1.69336 -64.40980 329.00448
|
|
3420.0000 27 0 -64.51056 1.05014 1.68868 -64.45187 326.32763
|
|
3425.0000 27 0 -64.49135 1.08481 1.67469 -64.57776 309.61241
|
|
3430.0000 27 0 -64.73810 0.89297 1.68800 -64.45797 328.80798
|
|
3435.0000 27 0 -64.70994 1.08270 1.66253 -64.68723 295.01329
|
|
3440.0000 27 0 -64.59951 1.13315 1.65915 -64.71767 291.25633
|
|
3445.0000 27 0 -64.58263 1.04363 1.67380 -64.58582 295.68250
|
|
3450.0000 27 0 -64.56350 1.10785 1.68238 -64.50861 317.41876
|
|
3455.0000 27 0 -64.46834 1.06094 1.68423 -64.49196 310.64174
|
|
3460.0000 27 0 -64.39142 1.25274 1.67346 -64.58885 301.23014
|
|
3465.0000 27 0 -64.76650 1.22676 1.67273 -64.59545 296.40336
|
|
3470.0000 27 0 -64.67219 0.98922 1.67660 -64.56064 318.11136
|
|
3475.0000 27 0 -64.57696 0.78635 1.67577 -64.56807 304.35629
|
|
3480.0000 27 0 -64.49203 1.12253 1.67930 -64.53626 303.89542
|
|
3485.0000 27 0 -64.30367 1.06148 1.69006 -64.43942 322.00162
|
|
3490.0000 27 0 -64.20918 1.18114 1.71270 -64.23570 359.48130
|
|
3495.0000 27 0 -64.13440 1.30989 1.71899 -64.17909 372.82372
|
|
3500.0000 27 0 -64.37446 1.03773 1.67428 -64.58146 306.24738
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.24777 0.94386 -0.14017
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3505.0000 28 0 -64.48019 2.83229 1.98567 -64.29035 343.81172
|
|
3510.0000 28 0 -66.09991 1.70112 1.86059 -65.44369 510.89538
|
|
3515.0000 28 0 -66.50252 1.12579 1.77174 -66.26303 409.80679
|
|
3520.0000 28 0 -66.36933 1.18066 1.73940 -66.56119 361.00832
|
|
3525.0000 28 0 -66.78156 1.18520 1.74135 -66.54319 359.66590
|
|
3530.0000 28 0 -67.53092 0.86121 1.67905 -67.11774 305.91834
|
|
3535.0000 28 0 -67.19853 0.78765 1.66303 -67.26546 284.24371
|
|
3540.0000 28 0 -66.96239 1.25976 1.70160 -66.90980 337.69872
|
|
3545.0000 28 0 -67.01148 1.41811 1.69622 -66.95936 346.74841
|
|
3550.0000 28 0 -67.05076 1.20832 1.69688 -66.95329 343.94362
|
|
3555.0000 28 0 -67.29315 1.02276 1.64960 -67.38928 287.99103
|
|
3560.0000 28 0 -67.65560 0.82939 1.62937 -67.57578 265.91116
|
|
3565.0000 28 0 -67.52133 0.96482 1.61346 -67.72245 243.87154
|
|
3570.0000 28 0 -67.28997 1.33500 1.65394 -67.34920 286.73470
|
|
3575.0000 28 0 -66.59419 1.51938 1.68721 -67.04247 347.43709
|
|
3580.0000 28 0 -66.76351 1.21678 1.71759 -66.76233 374.03882
|
|
3585.0000 28 0 -66.74695 1.18826 1.69791 -66.94382 349.90591
|
|
3590.0000 28 0 -67.05087 1.11409 1.70222 -66.90403 358.52903
|
|
3595.0000 28 0 -67.12550 0.93722 1.66374 -67.25889 298.67790
|
|
3600.0000 28 0 -66.96922 1.30810 1.67445 -67.16009 293.60230
|
|
3605.0000 28 0 -66.85604 1.31185 1.70271 -66.89950 342.50881
|
|
3610.0000 28 0 -66.95740 1.18397 1.70007 -66.92385 342.46569
|
|
3615.0000 28 0 -67.14672 1.12336 1.69018 -67.01502 335.59977
|
|
3620.0000 28 0 -67.21206 1.12784 1.67892 -67.11886 332.80940
|
|
3625.0000 28 0 -67.04333 1.41222 1.67878 -67.12018 323.75145
|
|
3630.0000 28 0 -67.02221 0.98983 1.71507 -66.78554 372.44425
|
|
3635.0000 28 0 -67.20697 1.12356 1.67005 -67.20066 314.24522
|
|
3640.0000 28 0 -66.66788 1.21661 1.70275 -66.89914 351.33249
|
|
3645.0000 28 0 -67.01560 1.12164 1.70837 -66.84733 370.99270
|
|
3650.0000 28 0 -67.26789 0.90439 1.67545 -67.15088 308.98307
|
|
3655.0000 28 0 -66.89561 1.15577 1.68118 -67.09810 315.93556
|
|
3660.0000 28 0 -66.89482 1.22638 1.72054 -66.73515 372.39397
|
|
3665.0000 28 0 -67.09286 1.15649 1.70003 -66.92420 345.11969
|
|
3670.0000 28 0 -67.60383 1.08590 1.64828 -67.40146 286.10884
|
|
3675.0000 28 0 -67.12667 1.07628 1.62449 -67.62079 255.01781
|
|
3680.0000 28 0 -67.26374 1.02030 1.66922 -67.20834 310.48698
|
|
3685.0000 28 0 -67.26097 0.98436 1.66385 -67.25783 303.70610
|
|
3690.0000 28 0 -66.85688 1.23035 1.71173 -66.81639 367.43024
|
|
3695.0000 28 0 -66.97563 1.29694 1.70438 -66.88409 359.99305
|
|
3700.0000 28 0 -67.55622 0.84459 1.64702 -67.41300 283.46916
|
|
3705.0000 28 0 -67.10160 0.95040 1.65049 -67.38104 288.29209
|
|
3710.0000 28 0 -67.36077 0.89169 1.67268 -67.17645 316.58100
|
|
3715.0000 28 0 -66.97588 0.94910 1.68131 -67.09684 324.57639
|
|
3720.0000 28 0 -67.44432 0.95915 1.69048 -67.01227 340.43727
|
|
3725.0000 28 0 -66.58691 1.35776 1.68661 -67.04795 332.76277
|
|
3730.0000 28 0 -67.00420 1.25575 1.72472 -66.69655 389.65222
|
|
3735.0000 28 0 -66.79310 1.21953 1.70061 -66.91887 340.21504
|
|
3740.0000 28 0 -67.14283 1.08595 1.69897 -66.93402 344.54039
|
|
3745.0000 28 0 -67.40334 1.01059 1.66063 -67.28758 301.92747
|
|
3750.0000 28 0 -67.59397 0.88215 1.63799 -67.49632 276.49604
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58811 -1.25243 0.18367
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3755.0000 29 0 -67.21442 1.16891 1.91442 -67.47955 272.48305
|
|
3760.0000 29 0 -68.76093 1.64443 1.87968 -67.80750 527.25878
|
|
3765.0000 29 0 -69.00431 1.28554 1.76631 -68.87757 411.69000
|
|
3770.0000 29 0 -69.45552 1.25427 1.73782 -69.14649 381.52794
|
|
3775.0000 29 0 -69.78301 1.05325 1.68092 -69.68357 310.27048
|
|
3780.0000 29 0 -69.91508 1.08660 1.64802 -69.99408 267.67965
|
|
3785.0000 29 0 -68.94210 1.20130 1.71517 -69.36028 343.35042
|
|
3790.0000 29 0 -69.26680 1.11708 1.74023 -69.12375 383.80466
|
|
3795.0000 29 0 -69.48128 1.24355 1.71091 -69.40052 353.25675
|
|
3800.0000 29 0 -69.85541 1.28643 1.69409 -69.55924 329.65345
|
|
3805.0000 29 0 -69.61781 0.99682 1.66564 -69.82783 301.30884
|
|
3810.0000 29 0 -69.95003 1.11256 1.66780 -69.80739 298.84992
|
|
3815.0000 29 0 -70.06358 0.88113 1.65843 -69.89589 282.28618
|
|
3820.0000 29 0 -69.90873 1.30848 1.64161 -70.05459 260.58341
|
|
3825.0000 29 0 -69.58549 1.18062 1.67840 -69.70741 305.44940
|
|
3830.0000 29 0 -69.62636 1.13976 1.67502 -69.73924 304.86562
|
|
3835.0000 29 0 -69.54873 1.31282 1.67827 -69.70864 311.37673
|
|
3840.0000 29 0 -69.81829 1.09961 1.68648 -69.63106 313.90501
|
|
3845.0000 29 0 -69.87668 1.13470 1.68205 -69.67289 319.51086
|
|
3850.0000 29 0 -69.62703 1.09563 1.66400 -69.84327 286.33235
|
|
3855.0000 29 0 -69.61614 1.13817 1.69265 -69.57281 325.73975
|
|
3860.0000 29 0 -69.87342 0.86474 1.68960 -69.60167 311.19848
|
|
3865.0000 29 0 -69.55532 1.01599 1.69575 -69.54362 318.54201
|
|
3870.0000 29 0 -69.68589 1.08643 1.68815 -69.61537 310.10165
|
|
3875.0000 29 0 -69.59507 1.31264 1.69200 -69.57895 327.45421
|
|
3880.0000 29 0 -69.57848 1.30724 1.69075 -69.59082 317.47910
|
|
3885.0000 29 0 -69.38325 1.17484 1.70006 -69.50294 329.53359
|
|
3890.0000 29 0 -70.09939 0.97581 1.67310 -69.75739 295.79540
|
|
3895.0000 29 0 -70.16959 0.82089 1.63574 -70.11000 250.48406
|
|
3900.0000 29 0 -69.85670 0.85255 1.65077 -69.96816 270.97674
|
|
3905.0000 29 0 -69.72286 1.05384 1.67355 -69.75311 297.79188
|
|
3910.0000 29 0 -69.78057 1.09708 1.67953 -69.69667 308.65325
|
|
3915.0000 29 0 -69.83536 1.08635 1.67597 -69.73029 300.17456
|
|
3920.0000 29 0 -69.65236 1.16788 1.68619 -69.63379 325.91522
|
|
3925.0000 29 0 -69.75733 1.06014 1.69456 -69.55478 330.18877
|
|
3930.0000 29 0 -70.09383 1.06026 1.66586 -69.82576 290.79002
|
|
3935.0000 29 0 -68.95404 1.37780 1.68937 -69.60384 319.21570
|
|
3940.0000 29 0 -69.50230 1.06668 1.72004 -69.31430 357.65918
|
|
3945.0000 29 0 -69.92454 0.98889 1.66789 -69.80662 293.58691
|
|
3950.0000 29 0 -69.54629 1.23057 1.67287 -69.75956 308.30824
|
|
3955.0000 29 0 -69.88292 0.92947 1.68344 -69.65983 326.69710
|
|
3960.0000 29 0 -69.49242 1.26282 1.68845 -69.61252 319.11052
|
|
3965.0000 29 0 -69.56159 1.24682 1.69291 -69.57036 330.16126
|
|
3970.0000 29 0 -69.66153 1.38334 1.69865 -69.51621 323.42847
|
|
3975.0000 29 0 -69.63713 0.91065 1.69148 -69.58387 321.62470
|
|
3980.0000 29 0 -69.54407 1.14160 1.68982 -69.59961 317.20467
|
|
3985.0000 29 0 -69.37254 1.18078 1.72940 -69.22594 363.79353
|
|
3990.0000 29 0 -69.84074 0.96747 1.67105 -69.77673 294.42317
|
|
3995.0000 29 0 -69.73898 1.11800 1.66094 -69.87221 285.69110
|
|
4000.0000 29 0 -69.73460 0.96271 1.67539 -69.73582 300.88810
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44562 0.36607 -2.09862
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
4005.0000 30 0 -69.13528 1.97572 1.98700 -69.31570 375.07817
|
|
4010.0000 30 0 -71.06259 1.63542 1.90276 -70.12910 526.17119
|
|
4015.0000 30 0 -71.55638 1.33234 1.77932 -71.32081 380.95867
|
|
4020.0000 30 0 -71.61127 1.15564 1.74956 -71.60823 334.66178
|
|
4025.0000 30 0 -71.89834 1.38798 1.72253 -71.86913 306.41576
|
|
4030.0000 30 0 -72.21106 1.10615 1.68955 -72.18756 268.76375
|
|
4035.0000 30 0 -72.45664 1.04466 1.66069 -72.46621 269.40949
|
|
4040.0000 30 0 -72.37394 0.84350 1.66483 -72.42621 283.67254
|
|
4045.0000 30 0 -72.26631 1.14530 1.68015 -72.27832 302.19038
|
|
4050.0000 30 0 -72.15463 1.05296 1.69520 -72.13298 326.32281
|
|
4055.0000 30 0 -71.52824 1.58385 1.73062 -71.79101 347.41952
|
|
4060.0000 30 0 -71.98107 1.08771 1.70504 -72.03798 327.63319
|
|
4065.0000 30 0 -72.01718 1.23161 1.69205 -72.16346 315.01504
|
|
4070.0000 30 0 -72.03209 1.30967 1.71688 -71.92370 356.58705
|
|
4075.0000 30 0 -72.59941 1.09965 1.66284 -72.44548 286.18605
|
|
4080.0000 30 0 -72.64501 0.77431 1.64886 -72.58043 272.07717
|
|
4085.0000 30 0 -72.64126 0.81956 1.65521 -72.51911 279.99711
|
|
4090.0000 30 0 -72.46703 0.94356 1.65665 -72.50524 279.35635
|
|
4095.0000 30 0 -71.98638 1.49295 1.68375 -72.24356 314.91887
|
|
4100.0000 30 0 -71.91605 1.21033 1.72987 -71.79834 372.12573
|
|
4105.0000 30 0 -72.13252 1.13899 1.67634 -72.31508 302.11170
|
|
4110.0000 30 0 -72.35280 1.10354 1.68605 -72.22136 312.21697
|
|
4115.0000 30 0 -72.60637 0.89099 1.65785 -72.49364 279.38659
|
|
4120.0000 30 0 -72.42809 0.88802 1.65317 -72.53884 269.52022
|
|
4125.0000 30 0 -72.43710 1.10106 1.65510 -72.52019 269.82099
|
|
4130.0000 30 0 -72.23036 1.09864 1.67309 -72.34650 293.63408
|
|
4135.0000 30 0 -72.24677 1.09779 1.69525 -72.13255 320.91558
|
|
4140.0000 30 0 -72.19282 1.02465 1.70269 -72.06075 331.94228
|
|
4145.0000 30 0 -72.39871 1.07933 1.68501 -72.23138 312.66097
|
|
4150.0000 30 0 -72.46936 1.38713 1.64919 -72.57722 272.56857
|
|
4155.0000 30 0 -72.48069 1.09578 1.65451 -72.52587 274.30611
|
|
4160.0000 30 0 -72.42713 1.08928 1.66093 -72.46393 269.72935
|
|
4165.0000 30 0 -71.84749 1.45491 1.69535 -72.13158 329.71576
|
|
4170.0000 30 0 -72.03574 1.28694 1.70714 -72.01777 329.05332
|
|
4175.0000 30 0 -72.32397 1.18819 1.69092 -72.17430 308.59443
|
|
4180.0000 30 0 -72.22427 1.17860 1.68858 -72.19695 307.79107
|
|
4185.0000 30 0 -72.08362 1.18116 1.68086 -72.27144 299.49467
|
|
4190.0000 30 0 -72.18808 1.12098 1.71010 -71.98918 346.31505
|
|
4195.0000 30 0 -72.23364 1.28649 1.66616 -72.41340 292.46934
|
|
4200.0000 30 0 -72.13708 1.14051 1.69853 -72.10092 332.74283
|
|
4205.0000 30 0 -72.40265 0.98741 1.69016 -72.18169 316.92149
|
|
4210.0000 30 0 -72.57602 0.93510 1.67389 -72.33881 284.72118
|
|
4215.0000 30 0 -72.08698 1.44994 1.68254 -72.25521 308.93741
|
|
4220.0000 30 0 -72.25506 0.93068 1.67511 -72.32696 298.93960
|
|
4225.0000 30 0 -72.30508 0.97642 1.68873 -72.19547 316.40737
|
|
4230.0000 30 0 -72.33693 1.40289 1.68307 -72.25016 304.44442
|
|
4235.0000 30 0 -71.54971 1.22261 1.70954 -71.99456 338.97869
|
|
4240.0000 30 0 -72.15901 1.23339 1.72554 -71.84009 361.23092
|
|
4245.0000 30 0 -72.32815 0.97899 1.69106 -72.17302 321.07156
|
|
4250.0000 30 0 -71.65168 1.27732 1.71786 -71.91428 349.92187
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.86326 -1.46488 -1.59054
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
4255.0000 31 0 -72.16195 1.90911 2.00581 -71.65614 411.68400
|
|
4260.0000 31 0 -73.95833 1.68596 1.87488 -72.94816 483.84584
|
|
4265.0000 31 0 -73.86149 1.74739 1.77734 -73.91073 398.70072
|
|
4270.0000 31 0 -74.09615 1.53150 1.77420 -73.94167 390.92310
|
|
4275.0000 31 0 -74.59054 1.20223 1.74520 -74.22791 347.96080
|
|
4280.0000 31 0 -74.66265 1.26283 1.72910 -74.38677 331.22601
|
|
4285.0000 31 0 -74.19963 1.60232 1.70778 -74.59719 313.05422
|
|
4290.0000 31 0 -74.78241 1.28289 1.70736 -74.60133 342.43374
|
|
4295.0000 31 0 -74.82994 0.90577 1.69564 -74.71694 313.66958
|
|
4300.0000 31 0 -74.81196 1.02202 1.69319 -74.74114 312.47671
|
|
4305.0000 31 0 -75.09700 1.01644 1.67487 -74.92196 283.40876
|
|
4310.0000 31 0 -74.90220 1.04794 1.66768 -74.99290 287.08984
|
|
4315.0000 31 0 -74.95039 1.05526 1.66958 -74.97417 292.22462
|
|
4320.0000 31 0 -75.05048 1.19623 1.66712 -74.99838 287.27818
|
|
4325.0000 31 0 -75.30979 1.10499 1.64054 -75.26070 255.12004
|
|
4330.0000 31 0 -75.11520 1.23223 1.66084 -75.06034 279.92585
|
|
4335.0000 31 0 -75.09112 1.28521 1.65808 -75.08760 272.76057
|
|
4340.0000 31 0 -74.93968 1.00488 1.65978 -75.07084 275.77386
|
|
4345.0000 31 0 -75.04374 1.17944 1.68604 -74.81172 308.25910
|
|
4350.0000 31 0 -74.54694 1.18487 1.69502 -74.72310 310.11420
|
|
4355.0000 31 0 -74.84981 1.27639 1.69599 -74.71355 307.82284
|
|
4360.0000 31 0 -74.88193 1.15158 1.69879 -74.68588 310.93931
|
|
4365.0000 31 0 -75.03921 1.25700 1.66160 -75.05291 267.62559
|
|
4370.0000 31 0 -75.05517 0.97087 1.64760 -75.19102 257.80147
|
|
4375.0000 31 0 -74.93690 1.10226 1.66628 -75.00666 278.56460
|
|
4380.0000 31 0 -75.08065 1.05658 1.67556 -74.91509 283.83000
|
|
4385.0000 31 0 -74.73330 1.15172 1.67648 -74.90608 291.16515
|
|
4390.0000 31 0 -74.69082 1.24237 1.69841 -74.68958 321.85340
|
|
4395.0000 31 0 -74.37855 1.21108 1.71323 -74.54336 328.76311
|
|
4400.0000 31 0 -74.48744 1.26498 1.72139 -74.46285 327.13065
|
|
4405.0000 31 0 -74.73299 1.31791 1.70987 -74.57657 317.39529
|
|
4410.0000 31 0 -74.66478 1.27908 1.68810 -74.79135 307.63143
|
|
4415.0000 31 0 -74.70557 1.36238 1.70218 -74.65247 323.36548
|
|
4420.0000 31 0 -74.68922 1.01468 1.69728 -74.70083 319.81358
|
|
4425.0000 31 0 -74.72058 1.33791 1.69128 -74.76003 315.13687
|
|
4430.0000 31 0 -74.75329 1.18435 1.69597 -74.71370 323.93036
|
|
4435.0000 31 0 -74.96135 0.98841 1.67905 -74.88063 299.13783
|
|
4440.0000 31 0 -74.89684 1.23731 1.67764 -74.89456 299.72844
|
|
4445.0000 31 0 -74.81695 1.16898 1.66048 -75.06392 285.22811
|
|
4450.0000 31 0 -75.07426 0.93448 1.67505 -74.92011 295.27809
|
|
4455.0000 31 0 -74.66409 1.33970 1.67478 -74.92284 295.80408
|
|
4460.0000 31 0 -74.99419 1.11343 1.69985 -74.67538 329.19463
|
|
4465.0000 31 0 -74.96896 1.11990 1.68056 -74.86578 305.80007
|
|
4470.0000 31 0 -74.89844 1.06941 1.66271 -75.04196 286.17675
|
|
4475.0000 31 0 -74.78512 1.20522 1.68389 -74.83288 291.55940
|
|
4480.0000 31 0 -74.80525 1.52329 1.69610 -74.71238 317.37261
|
|
4485.0000 31 0 -74.39238 1.27822 1.68709 -74.80135 312.49710
|
|
4490.0000 31 0 -74.75475 1.03425 1.68898 -74.78272 311.53667
|
|
4495.0000 31 0 -74.53519 1.31830 1.71888 -74.48767 343.60567
|
|
4500.0000 31 0 -74.38018 1.33168 1.72299 -74.44706 354.14144
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 40.2060071 [s].
|
|
main_MD> Deallocating global variables
|