794 lines
75 KiB
Plaintext
794 lines
75 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 = 55 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: 700
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main_MD> Size of nv and nvoiz: 69 6900
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main_MD> Size of nv and nvoiz: 69 6900
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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 = 69
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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> 1.3214643174617244E-002 -3.6953410753737870E-002 -9.3692011970034625E-004 initial drift of cluster / NP1 for coalescence
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init> 0.29761677254658708 0.28863744001379871 0.30704932587591982 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 0.00000 2.88576
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preparo> THERMALIZATION PROCESS AT 299.48868421907343
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.85827948819812 1.7661718768168191 -139.62445136501495 3.6259237101183574E-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) -0.50311 0.77195 1.11640
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 56 0 -138.71911 3.25608 1.84739 -138.15938 311.29310
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10.0000 56 0 -140.05060 2.28791 1.75175 -139.55922 351.42255
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15.0000 56 0 -140.31907 2.13108 1.71487 -140.09911 310.60760
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20.0000 56 0 -140.73691 1.92226 1.67464 -140.68799 275.61347
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25.0000 56 0 -139.93365 2.42840 1.69201 -140.43362 292.71481
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30.0000 56 0 -139.44250 2.39685 1.72884 -139.89454 331.33314
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35.0000 56 0 -139.91380 2.10101 1.73334 -139.82870 334.62223
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40.0000 56 0 -139.97779 2.06272 1.70664 -140.21960 307.76625
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45.0000 56 0 -139.90777 2.36745 1.73523 -139.80099 334.07121
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50.0000 56 0 -140.24353 1.97232 1.70150 -140.29482 304.21242
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55.0000 56 0 -140.70166 1.93709 1.70216 -140.28508 304.76686
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60.0000 56 0 -140.09075 1.98709 1.68578 -140.52487 283.93154
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65.0000 56 0 -139.99716 2.26432 1.71290 -140.12791 307.50569
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70.0000 56 0 -139.88121 2.45872 1.70665 -140.21943 302.78704
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75.0000 56 0 -139.66403 2.37095 1.74205 -139.70124 339.09589
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80.0000 56 0 -140.26079 2.05188 1.71789 -140.05482 311.04487
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85.0000 56 0 -140.32592 2.51142 1.70189 -140.28905 298.95681
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90.0000 56 0 -140.28765 2.06041 1.71219 -140.13826 312.98461
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95.0000 56 0 -140.13700 2.30001 1.69416 -140.40225 288.07248
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100.0000 56 0 -140.83709 1.97982 1.69626 -140.37139 289.99332
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105.0000 56 0 -140.29589 2.28937 1.68455 -140.54284 284.61626
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110.0000 56 0 -140.04786 2.17194 1.70338 -140.26720 306.72716
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115.0000 56 0 -140.61244 1.89782 1.69755 -140.35258 298.98162
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120.0000 56 0 -140.76013 2.16207 1.67777 -140.64212 276.46158
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125.0000 56 0 -140.15229 2.36437 1.68769 -140.49683 295.35096
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130.0000 56 0 -139.71478 2.49130 1.70816 -140.19734 308.31344
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135.0000 56 0 -140.21941 1.83618 1.73350 -139.82641 328.80367
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140.0000 56 0 -139.57612 2.60538 1.70800 -140.19968 301.45793
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145.0000 56 0 -140.19236 2.25258 1.72827 -139.90299 324.97610
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150.0000 56 0 -140.72398 1.91672 1.68284 -140.56790 280.09355
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155.0000 56 0 -140.48928 2.13837 1.68184 -140.58252 280.83606
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160.0000 56 0 -140.11827 1.90953 1.69837 -140.34063 296.41051
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165.0000 56 0 -139.76915 2.60524 1.71061 -140.16141 306.34584
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170.0000 56 0 -139.25975 2.78641 1.75682 -139.48506 350.49987
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175.0000 56 0 -140.38671 1.82292 1.72868 -139.89695 332.34631
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180.0000 56 0 -140.84123 1.89679 1.68567 -140.52654 289.64357
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185.0000 56 0 -140.20270 2.16893 1.68366 -140.55585 284.00109
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190.0000 56 0 -140.18451 2.12362 1.71592 -140.08372 312.75353
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195.0000 56 0 -140.08721 2.46510 1.71013 -140.16841 312.46219
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200.0000 56 0 -140.25258 2.50266 1.71084 -140.15800 312.52548
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205.0000 56 0 -140.45109 1.92269 1.69421 -140.40144 299.40655
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210.0000 56 0 -140.34921 2.15983 1.69118 -140.44588 297.77198
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215.0000 56 0 -139.92271 2.05863 1.71830 -140.04883 324.54195
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220.0000 56 0 -140.55857 1.88075 1.71465 -140.10231 314.54474
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225.0000 56 0 -141.28393 1.63396 1.66921 -140.76742 272.61528
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230.0000 56 0 -140.82950 1.97604 1.65304 -141.00414 258.08094
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235.0000 56 0 -140.36925 2.05783 1.69033 -140.45825 289.11728
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240.0000 56 0 -140.65622 1.94763 1.67486 -140.68470 280.61341
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245.0000 56 0 -140.44429 2.02651 1.68073 -140.59871 284.06678
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250.0000 56 0 -140.12973 2.34079 1.70858 -140.19117 311.02613
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.77091 -0.17138 0.51893
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 57 0 -141.46181 2.51210 1.89566 -140.07350 326.97166
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260.0000 57 0 -141.83482 2.56171 1.78219 -141.75404 364.17075
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265.0000 57 0 -141.43237 2.86850 1.80904 -141.35638 387.52207
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270.0000 57 0 -141.79692 2.64429 1.78693 -141.68392 362.42308
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275.0000 57 0 -142.58980 2.41100 1.76546 -142.00188 354.55495
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280.0000 57 0 -142.45817 2.19311 1.72884 -142.54429 317.36638
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285.0000 57 0 -143.35413 2.02746 1.69588 -143.03240 285.89262
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290.0000 57 0 -142.80457 1.99729 1.69368 -143.06494 281.18604
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295.0000 57 0 -142.57865 2.25291 1.73036 -142.52165 319.86542
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300.0000 57 0 -143.01380 1.88700 1.73208 -142.49626 321.26463
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305.0000 57 0 -142.81806 2.22650 1.70519 -142.89444 299.69750
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310.0000 57 0 -142.43383 2.04541 1.73079 -142.51537 320.31959
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315.0000 57 0 -142.89327 2.13278 1.74352 -142.32673 333.22430
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320.0000 57 0 -142.75269 2.31434 1.71291 -142.78021 301.46494
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325.0000 57 0 -142.43240 2.39105 1.71159 -142.79970 300.02159
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330.0000 57 0 -141.79951 2.14321 1.76160 -142.05905 349.59901
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335.0000 57 0 -142.35916 2.64734 1.74314 -142.33246 329.68802
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340.0000 57 0 -143.05625 1.96813 1.72606 -142.58540 312.17665
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345.0000 57 0 -142.52298 2.39814 1.70285 -142.92908 291.98803
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350.0000 57 0 -142.30373 2.07829 1.73521 -142.44992 323.28826
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355.0000 57 0 -142.40030 2.22879 1.73972 -142.38309 327.31031
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360.0000 57 0 -142.76584 1.90478 1.72942 -142.53569 315.91885
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365.0000 57 0 -143.03322 2.08496 1.69727 -143.01179 288.15830
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370.0000 57 0 -142.72165 2.40108 1.70567 -142.88745 294.55717
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375.0000 57 0 -142.80610 2.12871 1.70368 -142.91684 289.22026
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380.0000 57 0 -142.41239 2.42533 1.71153 -142.80053 303.88413
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385.0000 57 0 -142.84212 2.19424 1.72351 -142.62314 315.71862
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390.0000 57 0 -142.88460 2.26490 1.70824 -142.84939 297.49390
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395.0000 57 0 -142.62914 1.90943 1.70999 -142.82344 299.47247
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400.0000 57 0 -143.29317 2.07425 1.72459 -142.60719 314.20864
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405.0000 57 0 -142.83811 2.31983 1.67938 -143.27673 268.18900
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410.0000 57 0 -143.56424 1.96443 1.69277 -143.07849 282.16330
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415.0000 57 0 -143.05833 1.96729 1.67556 -143.33340 263.18991
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420.0000 57 0 -142.76684 2.69071 1.70083 -142.95909 288.08475
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425.0000 57 0 -142.94425 2.16326 1.68789 -143.15077 274.08747
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430.0000 57 0 -142.87966 2.26037 1.71060 -142.81439 289.70563
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435.0000 57 0 -142.99776 2.28035 1.70077 -142.95993 288.65266
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440.0000 57 0 -142.93011 2.30526 1.70704 -142.86706 300.46245
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445.0000 57 0 -142.92943 2.13534 1.70036 -142.96605 287.93945
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450.0000 57 0 -142.92051 1.81711 1.71178 -142.79688 301.05405
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455.0000 57 0 -143.04835 2.02996 1.68854 -143.14107 276.50155
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460.0000 57 0 -142.68703 2.13986 1.72695 -142.57222 315.58121
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465.0000 57 0 -143.03747 2.03238 1.70825 -142.84919 299.42554
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470.0000 57 0 -142.91285 2.00768 1.68696 -143.16453 275.16142
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475.0000 57 0 -142.97304 1.97340 1.68919 -143.13146 273.88896
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480.0000 57 0 -142.98440 2.10373 1.69463 -143.05092 284.43160
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485.0000 57 0 -143.21882 2.11859 1.68600 -143.17873 274.28850
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490.0000 57 0 -143.18518 2.12776 1.67855 -143.28909 268.07156
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495.0000 57 0 -142.95179 2.19028 1.69238 -143.08422 284.69464
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500.0000 57 0 -142.86660 2.01275 1.70901 -142.83795 299.90903
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.22344 3.65026 -0.55781
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 58 0 -142.83806 2.86400 1.89573 -142.69495 332.50993
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510.0000 58 0 -144.41736 2.72740 1.83803 -143.55960 389.33490
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515.0000 58 0 -144.58805 2.56560 1.76815 -144.60654 330.57727
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520.0000 58 0 -145.30831 2.07263 1.74619 -144.93559 306.42073
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525.0000 58 0 -144.90729 2.31125 1.74273 -144.98752 306.66255
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530.0000 58 0 -145.40636 2.18761 1.75577 -144.79216 328.36049
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535.0000 58 0 -145.64468 2.25420 1.71543 -145.39646 295.47679
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540.0000 58 0 -145.36907 2.13835 1.69833 -145.65272 279.66040
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545.0000 58 0 -145.55077 2.17179 1.71844 -145.35138 294.70889
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550.0000 58 0 -145.01197 2.46086 1.72481 -145.25593 302.91759
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555.0000 58 0 -144.99877 2.43338 1.72895 -145.19389 314.83146
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560.0000 58 0 -144.88683 2.28135 1.75439 -144.81280 326.23281
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565.0000 58 0 -145.09890 2.12847 1.74680 -144.92644 323.94415
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570.0000 58 0 -145.18047 2.29679 1.72579 -145.24129 307.73397
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575.0000 58 0 -144.08717 2.79427 1.77877 -144.44743 352.28071
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580.0000 58 0 -144.89293 2.24620 1.77952 -144.43623 346.96165
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585.0000 58 0 -145.07661 2.28876 1.72528 -145.24891 305.00124
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590.0000 58 0 -145.70206 2.24581 1.73738 -145.06771 315.93154
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595.0000 58 0 -145.23982 2.40431 1.69418 -145.71499 271.45217
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600.0000 58 0 -145.34429 1.94891 1.73112 -145.16149 310.15048
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605.0000 58 0 -145.49161 2.24283 1.71153 -145.45497 292.31086
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610.0000 58 0 -145.18776 2.26238 1.71811 -145.35633 298.05021
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615.0000 58 0 -145.20798 1.92458 1.71469 -145.40757 292.95796
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620.0000 58 0 -144.97142 2.46145 1.73272 -145.13751 312.37237
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625.0000 58 0 -145.06723 1.88831 1.72498 -145.25345 303.31708
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630.0000 58 0 -144.70776 2.36992 1.73002 -145.17796 304.34688
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635.0000 58 0 -145.07273 2.70903 1.73098 -145.16352 306.89399
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640.0000 58 0 -145.78116 2.14321 1.71761 -145.36389 293.42745
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645.0000 58 0 -145.49510 2.09712 1.69167 -145.75262 270.40505
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650.0000 58 0 -144.85363 2.29638 1.73711 -145.07172 315.36439
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655.0000 58 0 -145.18992 2.11496 1.72384 -145.27059 302.69558
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660.0000 58 0 -144.97701 2.27747 1.74514 -144.95130 319.75155
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665.0000 58 0 -144.89645 2.48169 1.72275 -145.28678 302.76370
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670.0000 58 0 -144.75090 2.52817 1.73853 -145.05047 315.73192
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675.0000 58 0 -145.44665 2.02727 1.73611 -145.08665 315.99462
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680.0000 58 0 -145.16250 2.13952 1.73025 -145.17441 307.19081
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685.0000 58 0 -145.80686 1.87161 1.70910 -145.49140 289.07625
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690.0000 58 0 -145.88232 1.90487 1.68606 -145.83665 269.10596
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695.0000 58 0 -146.01016 1.69343 1.67438 -146.01154 255.02494
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700.0000 58 0 -145.26259 2.39890 1.70053 -145.61977 280.09912
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705.0000 58 0 -144.91885 2.20203 1.73321 -145.13013 314.96268
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710.0000 58 0 -145.76840 1.83368 1.71412 -145.41624 294.12274
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715.0000 58 0 -145.74848 1.94550 1.69236 -145.74216 273.51965
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720.0000 58 0 -145.54451 2.35920 1.68196 -145.89797 262.26533
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725.0000 58 0 -145.28000 2.25680 1.70542 -145.54654 283.83869
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730.0000 58 0 -144.96103 2.73048 1.72277 -145.28656 300.15192
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735.0000 58 0 -145.22682 2.15311 1.73532 -145.09854 313.31957
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740.0000 58 0 -145.45930 2.41595 1.72148 -145.30593 299.92333
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745.0000 58 0 -145.97644 1.98418 1.71294 -145.43391 291.66312
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750.0000 58 0 -145.66840 2.21806 1.69103 -145.76215 274.17662
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.10005 1.18242 1.20531
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 59 0 -145.59344 3.30619 1.87048 -145.70202 299.03127
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760.0000 59 0 -146.91722 2.73046 1.82432 -146.40170 373.84299
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765.0000 59 0 -147.41912 2.69417 1.74747 -147.56640 305.24022
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770.0000 59 0 -147.42828 2.53722 1.75295 -147.48324 321.76773
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775.0000 59 0 -147.44826 2.10396 1.75459 -147.45852 319.76070
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780.0000 59 0 -147.84614 2.39029 1.73992 -147.68073 302.26800
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785.0000 59 0 -148.12933 2.02382 1.72349 -147.92981 289.17447
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790.0000 59 0 -147.84683 2.05596 1.71337 -148.08313 276.41959
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795.0000 59 0 -147.74904 2.42697 1.73550 -147.74770 300.23396
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800.0000 59 0 -148.13438 1.98704 1.73297 -147.78613 291.92764
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805.0000 59 0 -147.50081 2.64317 1.72471 -147.91123 289.25317
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810.0000 59 0 -147.58250 2.62529 1.76309 -147.32969 327.50147
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815.0000 59 0 -147.80858 2.37764 1.74098 -147.66465 307.90733
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820.0000 59 0 -147.36410 2.25700 1.73207 -147.79979 297.43446
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825.0000 59 0 -147.64456 2.36209 1.75570 -147.44155 319.06626
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830.0000 59 0 -147.65282 2.17675 1.73303 -147.78520 298.61139
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835.0000 59 0 -148.17501 2.16567 1.71733 -148.02307 285.01782
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840.0000 59 0 -147.96426 2.23889 1.72580 -147.89481 287.20464
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845.0000 59 0 -147.92292 1.89797 1.72437 -147.91645 290.16514
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850.0000 59 0 -147.74499 2.06715 1.71929 -147.99339 291.00685
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855.0000 59 0 -147.75783 1.98707 1.75120 -147.50978 309.18007
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860.0000 59 0 -147.92215 1.89462 1.72668 -147.88146 292.66827
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865.0000 59 0 -147.78342 2.08253 1.73486 -147.75745 297.88515
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870.0000 59 0 -147.37128 2.34375 1.76039 -147.37054 321.07880
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875.0000 59 0 -147.81247 2.08738 1.73997 -147.68001 301.74494
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880.0000 59 0 -147.34652 2.26142 1.75081 -147.51566 314.14353
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885.0000 59 0 -147.29210 2.51932 1.76488 -147.30249 329.42566
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890.0000 59 0 -147.13874 2.21031 1.77086 -147.21192 333.95776
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895.0000 59 0 -147.18610 2.59643 1.78341 -147.02166 348.47772
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900.0000 59 0 -147.83375 2.02966 1.74256 -147.64080 306.84327
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905.0000 59 0 -147.77519 2.21540 1.72567 -147.89669 286.84908
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910.0000 59 0 -146.59957 2.67763 1.75735 -147.41663 318.70391
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915.0000 59 0 -147.55030 2.16958 1.76094 -147.36222 323.87060
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920.0000 59 0 -147.39565 2.71241 1.75410 -147.46592 313.27299
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925.0000 59 0 -147.51494 2.50372 1.76379 -147.31895 328.63860
|
|
930.0000 59 0 -147.81627 2.06081 1.74320 -147.63105 298.22958
|
|
935.0000 59 0 -147.22362 2.02344 1.74636 -147.58321 306.32686
|
|
940.0000 59 0 -147.82047 1.89313 1.75041 -147.52173 310.79502
|
|
945.0000 59 0 -147.69352 2.16555 1.73571 -147.74462 290.58605
|
|
950.0000 59 0 -147.25371 2.09380 1.77426 -147.16039 324.21493
|
|
955.0000 59 0 -148.09729 2.06230 1.73794 -147.71074 301.71250
|
|
960.0000 59 0 -147.17089 2.63566 1.73667 -147.73006 299.71699
|
|
965.0000 59 0 -147.41103 2.07053 1.74831 -147.55356 301.13148
|
|
970.0000 59 0 -147.93557 1.98858 1.75312 -147.48078 314.06932
|
|
975.0000 59 0 -147.45086 2.46243 1.74183 -147.65185 307.51077
|
|
980.0000 59 0 -147.41403 2.31392 1.76822 -147.25187 331.91858
|
|
985.0000 59 0 -147.27663 2.66748 1.75332 -147.47767 318.35160
|
|
990.0000 59 0 -147.38107 2.33150 1.75108 -147.51165 313.75770
|
|
995.0000 59 0 -147.74495 2.20099 1.75157 -147.50415 312.33885
|
|
1000.0000 59 0 -147.39072 2.11192 1.73687 -147.72708 289.52210
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.78486 2.01641 -1.31138
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 60 0 -147.44780 2.72141 1.95709 -147.00522 354.04085
|
|
1010.0000 60 0 -149.27872 2.60767 1.83770 -148.83511 376.38932
|
|
1015.0000 60 0 -149.62105 2.45718 1.79130 -149.54617 331.42998
|
|
1020.0000 60 0 -149.82107 2.57712 1.77358 -149.81772 324.85460
|
|
1025.0000 60 0 -150.05558 2.55706 1.76691 -149.92008 328.15841
|
|
1030.0000 60 0 -150.29053 2.58734 1.75175 -150.15240 329.08842
|
|
1035.0000 60 0 -150.49139 2.49058 1.74674 -150.22920 331.03238
|
|
1040.0000 60 0 -151.13109 2.45988 1.69777 -150.97961 289.51648
|
|
1045.0000 60 0 -150.58370 2.28340 1.69770 -150.98078 284.76314
|
|
1050.0000 60 0 -150.59813 2.34623 1.72240 -150.60212 306.70538
|
|
1055.0000 60 0 -151.19566 1.99959 1.68896 -151.11469 276.97551
|
|
1060.0000 60 0 -150.97588 2.16081 1.68387 -151.19262 271.22437
|
|
1065.0000 60 0 -150.56890 2.61784 1.70294 -150.90040 287.73442
|
|
1070.0000 60 0 -150.53986 2.31327 1.72217 -150.60566 307.56220
|
|
1075.0000 60 0 -150.00269 2.53792 1.73888 -150.34962 322.92448
|
|
1080.0000 60 0 -150.64431 2.46168 1.73833 -150.35802 315.29518
|
|
1085.0000 60 0 -150.68136 2.09201 1.72103 -150.62318 305.61315
|
|
1090.0000 60 0 -150.74557 2.16706 1.70473 -150.87296 287.79091
|
|
1095.0000 60 0 -150.85664 2.27350 1.70653 -150.84540 293.49151
|
|
1100.0000 60 0 -150.72776 2.29904 1.71375 -150.73480 296.78512
|
|
1105.0000 60 0 -151.06355 2.18736 1.69103 -151.08293 279.18448
|
|
1110.0000 60 0 -150.75337 1.81744 1.68872 -151.11838 275.24285
|
|
1115.0000 60 0 -150.30540 2.47661 1.73925 -150.34396 319.10518
|
|
1120.0000 60 0 -150.47335 2.11078 1.73503 -150.40853 317.65459
|
|
1125.0000 60 0 -149.47841 3.27498 1.76544 -149.94254 346.53736
|
|
1130.0000 60 0 -149.90816 2.74035 1.79992 -149.41415 378.83463
|
|
1135.0000 60 0 -150.06033 2.52115 1.74952 -150.18655 336.33093
|
|
1140.0000 60 0 -150.38974 2.50329 1.74434 -150.26593 333.61083
|
|
1145.0000 60 0 -150.38481 2.24454 1.73163 -150.46077 313.24019
|
|
1150.0000 60 0 -150.26639 2.35888 1.74902 -150.19413 334.18671
|
|
1155.0000 60 0 -151.42594 2.02747 1.70402 -150.88393 290.07856
|
|
1160.0000 60 0 -150.94909 2.28427 1.69092 -151.08459 277.80694
|
|
1165.0000 60 0 -150.69498 2.46660 1.72855 -150.50791 317.04798
|
|
1170.0000 60 0 -150.56566 2.52762 1.72047 -150.63170 310.19981
|
|
1175.0000 60 0 -150.77687 2.19037 1.72366 -150.58292 303.01507
|
|
1180.0000 60 0 -150.71731 2.55695 1.74176 -150.30551 317.62942
|
|
1185.0000 60 0 -150.41962 2.56708 1.72337 -150.58731 307.99893
|
|
1190.0000 60 0 -150.14591 2.42634 1.76018 -150.02315 342.25894
|
|
1195.0000 60 0 -149.90282 2.74376 1.75462 -150.10833 334.74299
|
|
1200.0000 60 0 -150.55663 2.52473 1.72662 -150.53754 308.40517
|
|
1205.0000 60 0 -150.90119 2.18924 1.72488 -150.56410 307.63283
|
|
1210.0000 60 0 -151.43147 1.92360 1.68364 -151.19622 270.34964
|
|
1215.0000 60 0 -150.76972 2.27315 1.70024 -150.94183 287.83506
|
|
1220.0000 60 0 -150.80125 2.11274 1.72459 -150.56858 313.66412
|
|
1225.0000 60 0 -150.64475 1.79530 1.72356 -150.58447 313.40232
|
|
1230.0000 60 0 -150.54211 2.13129 1.73569 -150.39852 321.47503
|
|
1235.0000 60 0 -150.57270 2.15716 1.71819 -150.66667 298.90448
|
|
1240.0000 60 0 -150.18832 2.75463 1.73263 -150.44537 318.12139
|
|
1245.0000 60 0 -150.60530 2.15113 1.74704 -150.22449 330.17872
|
|
1250.0000 60 0 -151.16947 2.10134 1.70149 -150.92270 285.57735
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.69087 -1.63462 -1.29498
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 61 0 -150.65449 3.33377 1.88538 -150.73417 322.21764
|
|
1260.0000 61 0 -151.79503 2.68936 1.84852 -151.30538 400.21217
|
|
1265.0000 61 0 -152.88620 2.45478 1.78654 -152.26577 364.70153
|
|
1270.0000 61 0 -152.95688 2.65226 1.73760 -153.02411 321.03067
|
|
1275.0000 61 0 -153.36598 2.07649 1.72595 -153.20467 313.19995
|
|
1280.0000 61 0 -153.42264 2.17776 1.72112 -153.27958 315.77035
|
|
1285.0000 61 0 -153.79396 2.35092 1.67828 -153.94336 268.71991
|
|
1290.0000 61 0 -153.40582 2.47862 1.70185 -153.57804 292.33439
|
|
1295.0000 61 0 -152.92745 2.58465 1.72069 -153.28613 310.88641
|
|
1300.0000 61 0 -152.94439 2.61469 1.73710 -153.03185 326.85692
|
|
1305.0000 61 0 -153.65683 2.35526 1.73837 -153.01223 325.20635
|
|
1310.0000 61 0 -152.80619 2.62001 1.73097 -153.12686 320.66961
|
|
1315.0000 61 0 -153.03086 2.75462 1.72904 -153.15672 320.89883
|
|
1320.0000 61 0 -152.79240 2.67828 1.74925 -152.84366 338.93427
|
|
1325.0000 61 0 -153.58969 2.25181 1.73769 -153.02280 328.01037
|
|
1330.0000 61 0 -152.86779 2.28188 1.73149 -153.11883 319.77487
|
|
1335.0000 61 0 -153.17094 2.21377 1.73267 -153.10056 321.08027
|
|
1340.0000 61 0 -152.88492 2.28090 1.72851 -153.16502 316.37159
|
|
1345.0000 61 0 -153.53613 2.17283 1.72394 -153.23584 311.02474
|
|
1350.0000 61 0 -154.06937 1.88801 1.69140 -153.74005 280.12363
|
|
1355.0000 61 0 -153.08438 2.90241 1.70144 -153.58439 294.15220
|
|
1360.0000 61 0 -153.79763 2.12080 1.69494 -153.68523 284.44831
|
|
1365.0000 61 0 -154.32628 1.84506 1.67322 -154.02170 264.42072
|
|
1370.0000 61 0 -154.20499 1.89290 1.66074 -154.21511 252.45945
|
|
1375.0000 61 0 -154.06918 2.07940 1.65768 -154.26261 249.61867
|
|
1380.0000 61 0 -153.42281 2.31606 1.69471 -153.68871 284.32316
|
|
1385.0000 61 0 -153.65143 2.03719 1.70595 -153.51454 293.55695
|
|
1390.0000 61 0 -153.22413 2.41087 1.71381 -153.39277 304.69766
|
|
1395.0000 61 0 -153.51932 2.18699 1.72687 -153.19040 311.76941
|
|
1400.0000 61 0 -152.51817 2.37436 1.73769 -153.02279 328.06739
|
|
1405.0000 61 0 -153.51869 2.12129 1.74693 -152.87951 336.57569
|
|
1410.0000 61 0 -153.20167 2.63799 1.72629 -153.19945 318.91687
|
|
1415.0000 61 0 -153.62920 2.02556 1.71881 -153.31524 309.73507
|
|
1420.0000 61 0 -153.58770 2.34757 1.69258 -153.72177 282.99705
|
|
1425.0000 61 0 -153.43498 2.45553 1.70554 -153.52090 295.52690
|
|
1430.0000 61 0 -153.66162 2.13851 1.70960 -153.45809 298.47570
|
|
1435.0000 61 0 -153.63005 1.98234 1.69282 -153.71810 284.14048
|
|
1440.0000 61 0 -153.76580 2.10934 1.68929 -153.77277 278.63464
|
|
1445.0000 61 0 -153.80586 2.15428 1.69473 -153.68851 285.58752
|
|
1450.0000 61 0 -153.91914 1.97972 1.68614 -153.82159 277.40699
|
|
1455.0000 61 0 -153.11368 2.41010 1.70458 -153.53576 293.64755
|
|
1460.0000 61 0 -153.62102 2.26990 1.72430 -153.23016 313.93555
|
|
1465.0000 61 0 -153.76217 2.39020 1.70666 -153.50359 299.34196
|
|
1470.0000 61 0 -153.72490 2.21652 1.68525 -153.83538 276.95344
|
|
1475.0000 61 0 -153.98205 2.06598 1.66724 -154.11439 258.04706
|
|
1480.0000 61 0 -152.79286 3.02122 1.72526 -153.21543 313.44116
|
|
1485.0000 61 0 -153.37575 2.09932 1.72689 -153.19017 315.54641
|
|
1490.0000 61 0 -152.65767 2.62452 1.75627 -152.73479 342.13271
|
|
1495.0000 61 0 -152.72182 2.94146 1.74135 -152.96609 328.30381
|
|
1500.0000 61 0 -153.13584 2.26426 1.73453 -153.07164 322.51867
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.64835 3.29470 5.01835
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 62 0 -153.11445 3.11262 1.91215 -152.94635 340.08113
|
|
1510.0000 62 0 -154.66322 2.84546 1.86173 -153.73618 411.88849
|
|
1515.0000 62 0 -155.40888 2.28428 1.77786 -155.05000 326.51223
|
|
1520.0000 62 0 -154.94983 2.43809 1.77596 -155.07971 326.14696
|
|
1525.0000 62 0 -155.44358 2.50907 1.73631 -155.70086 293.53410
|
|
1530.0000 62 0 -155.89960 2.45440 1.74285 -155.59839 301.85051
|
|
1535.0000 62 0 -155.53553 2.32514 1.74716 -155.53090 302.31303
|
|
1540.0000 62 0 -155.59189 2.02996 1.73984 -155.64552 300.00803
|
|
1545.0000 62 0 -155.11627 2.52257 1.75729 -155.37221 316.13183
|
|
1550.0000 62 0 -155.41945 2.78851 1.75356 -155.43072 313.89347
|
|
1555.0000 62 0 -155.99678 2.02632 1.74956 -155.49328 311.53342
|
|
1560.0000 62 0 -155.33112 2.43357 1.74298 -155.59640 303.36860
|
|
1565.0000 62 0 -155.38714 2.50405 1.76955 -155.18015 322.52159
|
|
1570.0000 62 0 -155.51901 2.72733 1.74562 -155.55505 305.99669
|
|
1575.0000 62 0 -155.16452 2.33104 1.76219 -155.29541 313.24425
|
|
1580.0000 62 0 -155.44173 2.38808 1.74329 -155.59152 295.15891
|
|
1585.0000 62 0 -155.36856 2.38236 1.77307 -155.12503 334.45470
|
|
1590.0000 62 0 -155.37973 2.59375 1.76089 -155.31583 319.69441
|
|
1595.0000 62 0 -155.90733 2.14713 1.74095 -155.62817 298.01042
|
|
1600.0000 62 0 -155.43568 2.33607 1.73384 -155.73955 294.52404
|
|
1605.0000 62 0 -155.58310 2.16872 1.73977 -155.64666 299.99495
|
|
1610.0000 62 0 -155.94148 2.10492 1.74149 -155.61966 304.09979
|
|
1615.0000 62 0 -155.68246 2.25831 1.70564 -156.18135 270.28376
|
|
1620.0000 62 0 -155.53373 2.50954 1.75816 -155.35857 317.00917
|
|
1625.0000 62 0 -155.89077 2.09616 1.74496 -155.56529 305.23977
|
|
1630.0000 62 0 -155.55300 2.41999 1.71916 -155.96949 279.88889
|
|
1635.0000 62 0 -155.76494 2.42905 1.74026 -155.63891 304.22679
|
|
1640.0000 62 0 -154.94748 2.54099 1.74355 -155.58752 305.92591
|
|
1645.0000 62 0 -155.62615 2.34521 1.75997 -155.33024 316.27678
|
|
1650.0000 62 0 -155.84818 2.16787 1.73723 -155.68650 299.29281
|
|
1655.0000 62 0 -155.96666 2.15105 1.73260 -155.75898 294.07326
|
|
1660.0000 62 0 -155.99313 1.94151 1.70566 -156.18105 268.46112
|
|
1665.0000 62 0 -155.97113 2.13567 1.72871 -155.81995 290.83753
|
|
1670.0000 62 0 -155.89694 2.26292 1.72346 -155.90209 286.49996
|
|
1675.0000 62 0 -155.67019 2.36248 1.71254 -156.07316 276.32705
|
|
1680.0000 62 0 -156.29391 1.93207 1.72932 -155.81030 289.06180
|
|
1685.0000 62 0 -156.03758 2.27169 1.71400 -156.05029 275.78823
|
|
1690.0000 62 0 -155.68314 2.19180 1.74553 -155.55646 303.91268
|
|
1695.0000 62 0 -155.71728 1.96123 1.73164 -155.77408 281.84045
|
|
1700.0000 62 0 -155.61106 2.50245 1.73772 -155.67871 295.09230
|
|
1705.0000 62 0 -156.21664 2.14500 1.74620 -155.54598 309.25022
|
|
1710.0000 62 0 -155.64822 2.11901 1.72610 -155.86084 291.39073
|
|
1715.0000 62 0 -155.81039 2.51361 1.71717 -156.00070 277.94026
|
|
1720.0000 62 0 -155.44932 2.96812 1.73503 -155.72094 297.30330
|
|
1725.0000 62 0 -155.38204 2.54430 1.75468 -155.41307 315.35341
|
|
1730.0000 62 0 -155.31230 2.64926 1.76134 -155.30878 324.20869
|
|
1735.0000 62 0 -156.22725 2.15132 1.72823 -155.82746 290.89336
|
|
1740.0000 62 0 -155.95854 1.99546 1.71216 -156.07913 275.89864
|
|
1745.0000 62 0 -155.70628 2.22000 1.74235 -155.60628 300.14492
|
|
1750.0000 62 0 -155.46658 2.25986 1.72873 -155.81963 290.16301
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.02123 -1.59742 1.15113
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 63 0 -155.83736 3.26052 1.91045 -155.60205 311.19762
|
|
1760.0000 63 0 -157.63790 2.44624 1.80941 -157.20180 342.34719
|
|
1765.0000 63 0 -157.27930 3.04789 1.77660 -157.72121 308.78189
|
|
1770.0000 63 0 -157.65624 2.60826 1.79017 -157.50638 326.40477
|
|
1775.0000 63 0 -157.49881 2.74298 1.80266 -157.30869 332.12922
|
|
1780.0000 63 0 -158.20364 2.00363 1.78354 -157.61134 314.83491
|
|
1785.0000 63 0 -158.08674 2.25140 1.75083 -158.12935 286.70218
|
|
1790.0000 63 0 -158.79129 1.89457 1.73608 -158.36282 276.14408
|
|
1795.0000 63 0 -158.25348 2.34154 1.73655 -158.35535 277.00349
|
|
1800.0000 63 0 -158.22879 2.17528 1.75284 -158.09743 286.40575
|
|
1805.0000 63 0 -157.80575 2.53428 1.76066 -157.97367 296.05437
|
|
1810.0000 63 0 -157.39238 2.39343 1.78996 -157.50980 321.49929
|
|
1815.0000 63 0 -157.48948 3.03003 1.78222 -157.63233 314.25857
|
|
1820.0000 63 0 -157.66591 2.55642 1.77592 -157.73201 306.40181
|
|
1825.0000 63 0 -157.63820 2.80976 1.77233 -157.78881 305.75558
|
|
1830.0000 63 0 -157.97936 2.56718 1.75760 -158.02207 293.25128
|
|
1835.0000 63 0 -157.87548 2.45744 1.77070 -157.81468 301.12820
|
|
1840.0000 63 0 -158.05396 2.10863 1.76539 -157.89880 299.44311
|
|
1845.0000 63 0 -157.81024 2.33344 1.76119 -157.96525 294.41541
|
|
1850.0000 63 0 -158.24170 2.15321 1.75835 -158.01020 292.47738
|
|
1855.0000 63 0 -157.90126 2.75664 1.75523 -158.05965 291.33964
|
|
1860.0000 63 0 -158.43230 2.38637 1.75749 -158.02377 292.54147
|
|
1865.0000 63 0 -158.42804 1.97748 1.72460 -158.54463 257.72119
|
|
1870.0000 63 0 -158.18283 2.06263 1.74983 -158.14505 284.55180
|
|
1875.0000 63 0 -158.42943 2.01254 1.73919 -158.31364 273.57554
|
|
1880.0000 63 0 -157.99001 2.78837 1.75797 -158.01622 292.96264
|
|
1885.0000 63 0 -158.00055 2.28852 1.75092 -158.12781 288.77183
|
|
1890.0000 63 0 -158.00928 2.48674 1.74242 -158.26243 278.48956
|
|
1895.0000 63 0 -157.75974 2.36552 1.79512 -157.42809 321.07363
|
|
1900.0000 63 0 -158.04945 2.51306 1.75949 -157.99215 292.93225
|
|
1905.0000 63 0 -157.72135 2.52982 1.75662 -158.03766 288.75607
|
|
1910.0000 63 0 -157.37302 2.87283 1.79575 -157.41811 324.87678
|
|
1915.0000 63 0 -158.15671 2.08377 1.78386 -157.60629 318.42464
|
|
1920.0000 63 0 -157.64009 2.62452 1.75998 -157.98450 293.78690
|
|
1925.0000 63 0 -157.88993 2.74228 1.76436 -157.91511 298.47080
|
|
1930.0000 63 0 -157.49642 2.69300 1.76477 -157.90857 303.57656
|
|
1935.0000 63 0 -157.15823 2.79646 1.79378 -157.44925 329.76315
|
|
1940.0000 63 0 -157.41210 2.43267 1.79793 -157.38360 330.71628
|
|
1945.0000 63 0 -157.70720 2.61850 1.80346 -157.29603 331.85166
|
|
1950.0000 63 0 -157.49908 2.38435 1.78043 -157.66068 316.12698
|
|
1955.0000 63 0 -157.36974 2.56398 1.78909 -157.52345 323.87231
|
|
1960.0000 63 0 -157.97123 2.22922 1.78031 -157.66260 314.50193
|
|
1965.0000 63 0 -157.40423 2.72532 1.78002 -157.66713 317.14070
|
|
1970.0000 63 0 -157.36326 2.58020 1.78785 -157.54317 325.93394
|
|
1975.0000 63 0 -157.36306 2.54328 1.78130 -157.64684 312.67399
|
|
1980.0000 63 0 -157.20855 2.47148 1.80076 -157.33883 334.15710
|
|
1985.0000 63 0 -157.87339 2.70503 1.78217 -157.63309 320.43984
|
|
1990.0000 63 0 -158.06899 2.37369 1.76330 -157.93190 305.87145
|
|
1995.0000 63 0 -157.66638 2.27887 1.76776 -157.86117 307.48367
|
|
2000.0000 63 0 -157.51465 2.40656 1.78255 -157.62704 318.21822
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.71021 -0.15158 0.22256
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2005.0000 64 0 -157.83774 3.45740 1.95648 -157.49631 339.58656
|
|
2010.0000 64 0 -159.59039 2.44951 1.87209 -158.84653 386.34818
|
|
2015.0000 64 0 -159.96237 2.02861 1.81461 -159.76631 331.55592
|
|
2020.0000 64 0 -160.39632 2.48769 1.78090 -160.30561 309.97652
|
|
2025.0000 64 0 -160.79123 2.05466 1.75721 -160.68471 288.35412
|
|
2030.0000 64 0 -159.84786 2.49087 1.78112 -160.30206 307.88259
|
|
2035.0000 64 0 -160.07643 2.37867 1.79041 -160.15340 317.07826
|
|
2040.0000 64 0 -160.25557 2.76217 1.78446 -160.24857 310.63113
|
|
2045.0000 64 0 -160.94406 1.99080 1.78462 -160.24602 316.28088
|
|
2050.0000 64 0 -160.99198 1.91830 1.72790 -161.15359 259.95767
|
|
2055.0000 64 0 -159.80032 2.45742 1.77356 -160.42307 303.43017
|
|
2060.0000 64 0 -159.91092 3.01487 1.81274 -159.79612 336.35062
|
|
2065.0000 64 0 -159.55627 2.82549 1.81215 -159.80553 337.04155
|
|
2070.0000 64 0 -160.16234 2.67424 1.80646 -159.89671 324.56495
|
|
2075.0000 64 0 -159.76143 2.70316 1.80042 -159.99327 319.83530
|
|
2080.0000 64 0 -160.20106 2.33342 1.78123 -160.30040 305.86503
|
|
2085.0000 64 0 -160.57300 2.33740 1.77192 -160.44933 296.70582
|
|
2090.0000 64 0 -160.48944 2.45899 1.76375 -160.58000 291.40815
|
|
2095.0000 64 0 -160.48510 2.62816 1.78210 -160.28634 298.88410
|
|
2100.0000 64 0 -160.62979 2.30134 1.75617 -160.70133 287.12559
|
|
2105.0000 64 0 -160.43583 2.07972 1.75661 -160.69419 288.49241
|
|
2110.0000 64 0 -160.22025 2.35937 1.77361 -160.42227 297.01744
|
|
2115.0000 64 0 -160.31964 2.70950 1.79979 -160.00339 341.49122
|
|
2120.0000 64 0 -161.29714 2.07165 1.73489 -161.04184 281.97170
|
|
2125.0000 64 0 -160.86526 2.39356 1.72586 -161.18627 275.25467
|
|
2130.0000 64 0 -160.36591 2.98760 1.74673 -160.85237 294.51124
|
|
2135.0000 64 0 -160.40193 2.53724 1.77178 -160.45145 309.26219
|
|
2140.0000 64 0 -160.55650 2.78919 1.78942 -160.16925 335.71354
|
|
2145.0000 64 0 -161.00897 2.64079 1.74700 -160.84805 320.70487
|
|
2150.0000 64 0 -161.22495 2.45544 1.73505 -161.03923 314.41082
|
|
2155.0000 64 0 -160.80343 2.69501 1.75334 -160.74650 332.85459
|
|
2160.0000 64 0 -161.63543 1.91093 1.72355 -161.22317 307.84950
|
|
2165.0000 64 0 -161.60733 2.11541 1.69848 -161.62427 279.73401
|
|
2170.0000 64 0 -161.26961 2.25299 1.70399 -161.53609 281.82653
|
|
2175.0000 64 0 -160.99263 2.52252 1.72212 -161.24611 296.40779
|
|
2180.0000 64 0 -161.59708 2.16719 1.72183 -161.25066 292.74775
|
|
2185.0000 64 0 -161.49908 2.26341 1.72195 -161.24876 299.27522
|
|
2190.0000 64 0 -161.25736 2.56729 1.73554 -161.03144 313.75518
|
|
2195.0000 64 0 -160.90868 2.37031 1.71797 -161.31250 295.33232
|
|
2200.0000 64 0 -160.84142 2.77769 1.76096 -160.62461 329.93543
|
|
2205.0000 64 0 -161.00615 2.40899 1.74386 -160.89817 319.14908
|
|
2210.0000 64 0 -160.77146 2.79160 1.72666 -161.17346 303.86307
|
|
2215.0000 64 0 -161.60265 2.35781 1.74048 -160.95231 316.36878
|
|
2220.0000 64 0 -161.83005 2.03860 1.71008 -161.43877 286.19925
|
|
2225.0000 64 0 -161.15533 2.52970 1.72557 -161.19087 303.15965
|
|
2230.0000 64 0 -160.97316 2.76448 1.73559 -161.03060 310.45962
|
|
2235.0000 64 0 -161.32571 2.47735 1.72443 -161.20915 302.76615
|
|
2240.0000 64 0 -161.18916 2.66619 1.72941 -161.12946 303.40568
|
|
2245.0000 64 0 -160.67418 2.73891 1.72884 -161.13848 305.19008
|
|
2250.0000 64 0 -160.78120 2.57217 1.75026 -160.79584 332.30150
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.35954 0.62830 -0.09048
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2255.0000 65 0 -161.59537 3.70692 1.92832 -160.57633 358.46491
|
|
2260.0000 65 0 -162.80288 2.95917 1.81433 -162.41918 359.06831
|
|
2265.0000 65 0 -162.94872 2.80859 1.77760 -163.01292 324.41728
|
|
2270.0000 65 0 -163.10963 2.55748 1.78648 -162.86939 331.31721
|
|
2275.0000 65 0 -163.03271 2.70441 1.78147 -162.95040 321.46408
|
|
2280.0000 65 0 -163.09280 2.88765 1.76072 -163.28582 304.34729
|
|
2285.0000 65 0 -163.53923 2.21739 1.76268 -163.25402 306.94603
|
|
2290.0000 65 0 -163.90009 2.35326 1.73472 -163.70619 287.38517
|
|
2295.0000 65 0 -163.46008 2.41148 1.74998 -163.45949 301.08301
|
|
2300.0000 65 0 -163.16687 2.60378 1.75981 -163.30057 308.76612
|
|
2305.0000 65 0 -163.05841 2.62644 1.76857 -163.15886 315.18347
|
|
2310.0000 65 0 -163.41475 2.44250 1.75170 -163.43163 298.92536
|
|
2315.0000 65 0 -163.32200 2.69648 1.76083 -163.28407 308.47334
|
|
2320.0000 65 0 -163.60629 2.78205 1.75021 -163.45571 300.00006
|
|
2325.0000 65 0 -163.46534 2.31581 1.74466 -163.54540 294.57284
|
|
2330.0000 65 0 -164.02776 2.41822 1.73680 -163.67242 287.33350
|
|
2335.0000 65 0 -163.65908 2.61279 1.74491 -163.54135 296.21329
|
|
2340.0000 65 0 -163.51326 2.68309 1.72418 -163.87648 278.50063
|
|
2345.0000 65 0 -163.87811 2.20452 1.74511 -163.53810 296.56535
|
|
2350.0000 65 0 -163.45631 2.36774 1.72914 -163.79638 279.25772
|
|
2355.0000 65 0 -163.23862 2.66499 1.76868 -163.15713 315.94151
|
|
2360.0000 65 0 -163.60520 2.33121 1.74989 -163.46090 301.07160
|
|
2365.0000 65 0 -164.38430 2.26731 1.72055 -163.93525 273.70211
|
|
2370.0000 65 0 -163.38378 2.80104 1.73762 -163.65920 289.76762
|
|
2375.0000 65 0 -163.45557 2.18293 1.75506 -163.37731 301.73730
|
|
2380.0000 65 0 -163.46344 2.44618 1.74352 -163.56390 292.04021
|
|
2385.0000 65 0 -162.99687 2.87964 1.75670 -163.35071 307.90936
|
|
2390.0000 65 0 -163.69834 2.35376 1.75628 -163.35750 303.14524
|
|
2395.0000 65 0 -163.32336 2.67323 1.73914 -163.63470 290.01551
|
|
2400.0000 65 0 -163.72424 2.22625 1.74240 -163.58188 294.18822
|
|
2405.0000 65 0 -163.16741 2.32572 1.74382 -163.55894 284.87475
|
|
2410.0000 65 0 -163.68745 2.52634 1.75400 -163.39442 299.81280
|
|
2415.0000 65 0 -163.18750 2.83864 1.73327 -163.72957 285.14596
|
|
2420.0000 65 0 -163.09466 2.41758 1.76447 -163.22514 313.74591
|
|
2425.0000 65 0 -163.05022 2.58630 1.75466 -163.38382 302.65695
|
|
2430.0000 65 0 -163.52439 2.41515 1.75085 -163.44535 300.46385
|
|
2435.0000 65 0 -163.51339 2.38834 1.74448 -163.54826 293.20163
|
|
2440.0000 65 0 -163.65037 2.15690 1.74615 -163.52137 296.92317
|
|
2445.0000 65 0 -163.49506 2.57954 1.75954 -163.30485 306.90015
|
|
2450.0000 65 0 -163.58242 3.12201 1.74206 -163.58749 296.53444
|
|
2455.0000 65 0 -163.08042 2.58712 1.75757 -163.33672 308.14192
|
|
2460.0000 65 0 -163.11397 2.92071 1.76018 -163.29445 308.35803
|
|
2465.0000 65 0 -162.36799 2.77434 1.77826 -163.00226 325.97203
|
|
2470.0000 65 0 -162.94509 2.82548 1.80139 -162.62826 339.07101
|
|
2475.0000 65 0 -162.52925 3.07659 1.78014 -162.97188 322.70174
|
|
2480.0000 65 0 -162.71133 2.25876 1.80077 -162.63827 334.39191
|
|
2485.0000 65 0 -162.73932 2.47043 1.78344 -162.91851 319.93606
|
|
2490.0000 65 0 -163.41003 2.49935 1.76772 -163.17256 309.64730
|
|
2495.0000 65 0 -163.78655 2.62079 1.73560 -163.69186 285.00173
|
|
2500.0000 65 0 -163.37900 2.45459 1.73147 -163.75859 282.84250
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.69952 -0.73379 -1.28231
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2505.0000 66 0 -163.49315 3.39284 1.91737 -163.38629 321.49900
|
|
2510.0000 66 0 -164.47160 2.92770 1.88261 -163.95391 400.61014
|
|
2515.0000 66 0 -164.83091 3.13867 1.84676 -164.53948 380.24984
|
|
2520.0000 66 0 -166.26959 2.50130 1.77720 -165.67547 321.59422
|
|
2525.0000 66 0 -165.90628 2.39171 1.74641 -166.17828 296.60125
|
|
2530.0000 66 0 -166.05804 2.74777 1.75643 -166.01468 300.84179
|
|
2535.0000 66 0 -165.55193 2.83596 1.78702 -165.51502 330.76150
|
|
2540.0000 66 0 -166.41336 2.18962 1.75818 -165.98615 295.14277
|
|
2545.0000 66 0 -165.96500 2.20934 1.74308 -166.23264 285.56483
|
|
2550.0000 66 0 -165.80482 2.57675 1.78465 -165.55384 328.17497
|
|
2555.0000 66 0 -166.20634 2.63963 1.75722 -166.00174 313.11989
|
|
2560.0000 66 0 -166.65623 2.36253 1.72773 -166.48331 289.33962
|
|
2565.0000 66 0 -165.86016 2.51359 1.73970 -166.28791 302.24195
|
|
2570.0000 66 0 -166.08035 2.65110 1.76219 -165.92054 317.37405
|
|
2575.0000 66 0 -165.89922 2.72371 1.76446 -165.88358 316.13662
|
|
2580.0000 66 0 -165.51505 3.29298 1.75946 -165.96525 315.99699
|
|
2585.0000 66 0 -165.92848 2.58636 1.76139 -165.93363 311.67654
|
|
2590.0000 66 0 -166.20759 2.71196 1.73824 -166.31173 297.97530
|
|
2595.0000 66 0 -166.70693 2.36244 1.72527 -166.52348 286.16418
|
|
2600.0000 66 0 -166.44412 2.44556 1.71981 -166.61264 288.01831
|
|
2605.0000 66 0 -165.57976 3.14263 1.75963 -165.96239 312.46440
|
|
2610.0000 66 0 -166.83722 2.20161 1.73420 -166.37767 296.48110
|
|
2615.0000 66 0 -166.40148 2.57475 1.71977 -166.61335 283.22966
|
|
2620.0000 66 0 -166.89836 2.43188 1.73523 -166.36094 299.03153
|
|
2625.0000 66 0 -165.74529 2.84876 1.73847 -166.30802 300.22480
|
|
2630.0000 66 0 -166.21150 2.47018 1.76393 -165.89217 321.61331
|
|
2635.0000 66 0 -166.27424 2.32356 1.73577 -166.35203 295.27831
|
|
2640.0000 66 0 -165.79941 2.80909 1.75057 -166.11039 308.79420
|
|
2645.0000 66 0 -166.21029 2.31110 1.74898 -166.13628 309.21314
|
|
2650.0000 66 0 -165.70998 2.80041 1.75262 -166.07689 314.89803
|
|
2655.0000 66 0 -166.59383 2.29873 1.73753 -166.32325 298.91853
|
|
2660.0000 66 0 -166.06321 2.90403 1.73927 -166.29498 300.68806
|
|
2665.0000 66 0 -166.36491 2.40158 1.77089 -165.77851 327.47062
|
|
2670.0000 66 0 -166.46027 2.28097 1.71534 -166.68572 280.02549
|
|
2675.0000 66 0 -166.90350 2.03803 1.73285 -166.39974 293.34983
|
|
2680.0000 66 0 -167.09748 2.21944 1.68183 -167.23297 247.79972
|
|
2685.0000 66 0 -166.73469 2.68672 1.71715 -166.65622 276.42175
|
|
2690.0000 66 0 -165.90339 3.08026 1.73510 -166.36298 291.45876
|
|
2695.0000 66 0 -165.87310 3.05628 1.76134 -165.93454 314.90103
|
|
2700.0000 66 0 -165.92125 2.84244 1.77311 -165.74230 333.56137
|
|
2705.0000 66 0 -166.48226 2.51218 1.74034 -166.27748 302.06542
|
|
2710.0000 66 0 -166.17119 2.92289 1.74535 -166.19562 307.05669
|
|
2715.0000 66 0 -166.05838 2.48539 1.76097 -165.94057 318.87377
|
|
2720.0000 66 0 -166.16422 2.10764 1.75206 -166.08597 310.23301
|
|
2725.0000 66 0 -166.23125 2.98982 1.74866 -166.14158 310.29718
|
|
2730.0000 66 0 -166.52911 2.52255 1.72881 -166.46576 298.29940
|
|
2735.0000 66 0 -166.40354 2.18919 1.72170 -166.58192 286.14805
|
|
2740.0000 66 0 -166.69966 2.22734 1.72327 -166.55614 288.36531
|
|
2745.0000 66 0 -166.82603 2.03771 1.71150 -166.74847 272.58517
|
|
2750.0000 66 0 -165.84562 2.74330 1.73504 -166.36390 297.42466
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.53001 -1.53720 1.30808
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2755.0000 67 0 -165.64324 3.59255 1.92263 -165.93391 338.19131
|
|
2760.0000 67 0 -167.38497 2.95028 1.87398 -166.73649 389.40668
|
|
2765.0000 67 0 -168.13713 3.04442 1.81019 -167.78886 346.09573
|
|
2770.0000 67 0 -168.43471 2.62927 1.77081 -168.43845 316.60344
|
|
2775.0000 67 0 -168.59157 3.19415 1.76160 -168.59040 312.62494
|
|
2780.0000 67 0 -168.62798 2.20679 1.76255 -168.57465 315.73028
|
|
2785.0000 67 0 -168.02010 2.98140 1.76757 -168.49184 318.08238
|
|
2790.0000 67 0 -168.43435 3.08335 1.76953 -168.45957 324.55640
|
|
2795.0000 67 0 -168.21407 2.57214 1.78121 -168.26679 333.19242
|
|
2800.0000 67 0 -168.69519 2.46008 1.76953 -168.45959 322.98487
|
|
2805.0000 67 0 -169.21850 2.39967 1.72801 -169.14439 282.86431
|
|
2810.0000 67 0 -169.02321 2.53127 1.72291 -169.22854 279.73656
|
|
2815.0000 67 0 -168.21986 2.82417 1.75394 -168.71665 304.22662
|
|
2820.0000 67 0 -168.49155 2.80027 1.77343 -168.39521 325.42466
|
|
2825.0000 67 0 -168.62476 2.50688 1.74811 -168.81295 302.91800
|
|
2830.0000 67 0 -168.42137 2.81089 1.77190 -168.42046 319.21484
|
|
2835.0000 67 0 -168.43753 2.71627 1.76825 -168.48065 321.59330
|
|
2840.0000 67 0 -168.73576 2.88047 1.75303 -168.73168 307.03248
|
|
2845.0000 67 0 -168.11453 2.93921 1.75971 -168.62151 316.37366
|
|
2850.0000 67 0 -168.85684 2.75070 1.76579 -168.52127 318.85752
|
|
2855.0000 67 0 -169.04365 2.32415 1.73572 -169.01727 292.66859
|
|
2860.0000 67 0 -168.71323 2.71577 1.75093 -168.76639 310.75718
|
|
2865.0000 67 0 -169.00701 2.21693 1.73078 -169.09871 288.31776
|
|
2870.0000 67 0 -169.05925 2.59940 1.73853 -168.97099 298.43872
|
|
2875.0000 67 0 -169.12226 2.61557 1.74472 -168.86887 303.72626
|
|
2880.0000 67 0 -168.54811 2.32931 1.74840 -168.80810 302.14921
|
|
2885.0000 67 0 -168.48980 2.71096 1.75806 -168.64868 307.34433
|
|
2890.0000 67 0 -168.19634 3.03646 1.77082 -168.43825 322.16415
|
|
2895.0000 67 0 -168.48383 2.26658 1.77507 -168.36819 321.84548
|
|
2900.0000 67 0 -168.25118 2.44101 1.75613 -168.68059 295.61201
|
|
2905.0000 67 0 -168.05519 2.38662 1.79064 -168.11123 326.00588
|
|
2910.0000 67 0 -167.99097 3.00115 1.80865 -167.81413 349.56989
|
|
2915.0000 67 0 -168.91871 2.39496 1.78151 -168.26185 332.91001
|
|
2920.0000 67 0 -169.10341 2.53945 1.74224 -168.90972 298.77423
|
|
2925.0000 67 0 -169.14323 2.38858 1.73229 -169.07382 285.53108
|
|
2930.0000 67 0 -169.24813 2.44424 1.73532 -169.02380 288.89480
|
|
2935.0000 67 0 -168.16674 2.78938 1.75371 -168.72053 307.36277
|
|
2940.0000 67 0 -168.63110 2.91179 1.76988 -168.45368 320.07031
|
|
2945.0000 67 0 -168.82755 2.02774 1.74442 -168.87369 298.13891
|
|
2950.0000 67 0 -169.08770 2.51582 1.74332 -168.89195 300.14683
|
|
2955.0000 67 0 -169.38937 2.33140 1.71843 -169.30245 276.38335
|
|
2960.0000 67 0 -168.71551 2.85177 1.74229 -168.90890 294.30994
|
|
2965.0000 67 0 -168.90654 2.39436 1.76032 -168.61145 314.12457
|
|
2970.0000 67 0 -168.94541 2.66423 1.73867 -168.96859 290.63222
|
|
2975.0000 67 0 -168.70005 2.47462 1.74904 -168.79753 303.89419
|
|
2980.0000 67 0 -168.33966 2.67000 1.74847 -168.80695 296.44168
|
|
2985.0000 67 0 -168.71044 2.47898 1.75341 -168.72544 306.49771
|
|
2990.0000 67 0 -168.73469 2.65701 1.75426 -168.71147 305.99110
|
|
2995.0000 67 0 -169.43861 2.28773 1.72662 -169.16743 282.39653
|
|
3000.0000 67 0 -168.70649 2.69844 1.73457 -169.03617 291.20229
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.97205 0.58226 -1.43045
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3005.0000 68 0 -168.24610 3.51041 1.91929 -168.62478 326.01240
|
|
3010.0000 68 0 -170.44232 3.00969 1.87435 -169.37353 377.47780
|
|
3015.0000 68 0 -170.74919 2.84124 1.77843 -170.97149 306.76849
|
|
3020.0000 68 0 -171.17795 2.34276 1.78188 -170.91409 319.83730
|
|
3025.0000 68 0 -171.08373 2.48443 1.77443 -171.03823 310.92775
|
|
3030.0000 68 0 -170.49491 2.74021 1.78737 -170.82265 319.46469
|
|
3035.0000 68 0 -171.11361 2.51925 1.79250 -170.73719 321.00739
|
|
3040.0000 68 0 -171.59822 2.72100 1.75409 -171.37710 291.43272
|
|
3045.0000 68 0 -171.68535 2.32821 1.74380 -171.54839 279.91795
|
|
3050.0000 68 0 -171.13961 3.00235 1.76221 -171.24169 301.98417
|
|
3055.0000 68 0 -172.18045 2.11526 1.75085 -171.43094 290.13437
|
|
3060.0000 68 0 -171.40655 2.65039 1.73515 -171.69254 277.85365
|
|
3065.0000 68 0 -171.11797 2.65669 1.75234 -171.40619 291.78424
|
|
3070.0000 68 0 -171.67943 2.52582 1.77254 -171.06968 299.41875
|
|
3075.0000 68 0 -171.20619 2.65194 1.75342 -171.38824 289.79426
|
|
3080.0000 68 0 -170.85942 3.11690 1.78225 -170.90791 316.51968
|
|
3085.0000 68 0 -170.62963 2.80506 1.78716 -170.82614 313.86391
|
|
3090.0000 68 0 -170.69842 2.92106 1.80086 -170.59785 329.10100
|
|
3095.0000 68 0 -171.23147 2.60086 1.78404 -170.87801 316.39582
|
|
3100.0000 68 0 -171.97791 2.21751 1.74658 -171.50208 282.60496
|
|
3105.0000 68 0 -171.64649 2.52488 1.74472 -171.53315 281.00192
|
|
3110.0000 68 0 -171.00725 2.65363 1.74899 -171.46206 285.16732
|
|
3115.0000 68 0 -170.99499 2.47247 1.75052 -171.43650 285.82127
|
|
3120.0000 68 0 -170.74508 2.65631 1.78710 -170.82703 319.63243
|
|
3125.0000 68 0 -170.66195 2.70970 1.80346 -170.55448 328.37465
|
|
3130.0000 68 0 -170.45110 3.15872 1.80077 -170.59929 324.23551
|
|
3135.0000 68 0 -170.49396 2.31955 1.80617 -170.50936 330.65661
|
|
3140.0000 68 0 -170.50292 2.76040 1.80285 -170.56463 332.90708
|
|
3145.0000 68 0 -171.12266 2.89770 1.76709 -171.16046 304.61991
|
|
3150.0000 68 0 -171.55365 2.61229 1.75858 -171.30219 297.91339
|
|
3155.0000 68 0 -171.33454 2.64003 1.75070 -171.43345 290.82352
|
|
3160.0000 68 0 -171.58535 2.67041 1.75551 -171.35343 293.30646
|
|
3165.0000 68 0 -171.55333 2.45806 1.74590 -171.51350 283.68116
|
|
3170.0000 68 0 -170.68607 2.33719 1.76868 -171.13390 302.75736
|
|
3175.0000 68 0 -170.24422 3.37769 1.80342 -170.55512 333.60957
|
|
3180.0000 68 0 -170.78579 2.87110 1.80637 -170.50600 337.24891
|
|
3185.0000 68 0 -171.26211 2.74103 1.76271 -171.23338 296.68844
|
|
3190.0000 68 0 -170.81099 3.01981 1.77134 -171.08972 302.26025
|
|
3195.0000 68 0 -171.09540 2.56771 1.77976 -170.94931 309.35057
|
|
3200.0000 68 0 -170.96656 2.85663 1.77545 -171.02122 304.28792
|
|
3205.0000 68 0 -170.99087 2.95219 1.77861 -170.96856 308.97763
|
|
3210.0000 68 0 -171.26419 2.49247 1.77738 -170.98899 308.44381
|
|
3215.0000 68 0 -171.54191 2.03648 1.74182 -171.58137 276.86302
|
|
3220.0000 68 0 -170.70011 2.95984 1.78658 -170.83573 316.07622
|
|
3225.0000 68 0 -170.97149 2.66031 1.79555 -170.68625 320.59964
|
|
3230.0000 68 0 -170.90735 2.74989 1.78615 -170.84286 315.05726
|
|
3235.0000 68 0 -171.51558 2.18157 1.74945 -171.45431 286.72605
|
|
3240.0000 68 0 -171.19112 2.72956 1.74754 -171.48613 283.89567
|
|
3245.0000 68 0 -170.91620 2.84449 1.78337 -170.88917 314.36190
|
|
3250.0000 68 0 -171.06026 2.48976 1.77271 -171.06684 304.62784
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.60719 0.07631 -2.51983
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3255.0000 69 0 -170.61882 4.00983 1.94210 -170.87829 320.43371
|
|
3260.0000 69 0 -172.60937 3.13348 1.89227 -171.71662 384.88041
|
|
3265.0000 69 0 -173.50207 2.63003 1.83017 -172.76129 347.50087
|
|
3270.0000 69 0 -174.07721 2.57605 1.77978 -173.60899 307.24223
|
|
3275.0000 69 0 -174.59346 2.16137 1.75274 -174.06391 283.60284
|
|
3280.0000 69 0 -173.29719 2.44249 1.75594 -174.01006 284.25303
|
|
3285.0000 69 0 -173.71682 2.48885 1.77888 -173.62425 304.67413
|
|
3290.0000 69 0 -174.30204 2.50307 1.75913 -173.95640 286.47846
|
|
3295.0000 69 0 -173.93529 2.27822 1.74814 -174.14140 278.30413
|
|
3300.0000 69 0 -173.90731 2.26423 1.75579 -174.01269 283.90407
|
|
3305.0000 69 0 -173.64091 2.50451 1.77888 -173.62417 308.23435
|
|
3310.0000 69 0 -173.13999 3.04809 1.77566 -173.67840 303.35910
|
|
3315.0000 69 0 -173.28283 2.69798 1.80417 -173.19877 327.11218
|
|
3320.0000 69 0 -173.88589 2.60460 1.79305 -173.38579 314.14106
|
|
3325.0000 69 0 -173.47950 2.97964 1.76010 -173.94015 288.01933
|
|
3330.0000 69 0 -174.22943 2.20874 1.76625 -173.83671 294.45021
|
|
3335.0000 69 0 -174.43628 2.33831 1.74456 -174.20159 273.26961
|
|
3340.0000 69 0 -173.83695 2.81307 1.74505 -174.19337 272.40618
|
|
3345.0000 69 0 -173.73906 3.03371 1.76322 -173.88757 292.38175
|
|
3350.0000 69 0 -173.99675 2.73544 1.76716 -173.82131 294.77011
|
|
3355.0000 69 0 -174.29212 2.21723 1.74217 -174.24174 267.18316
|
|
3360.0000 69 0 -173.99082 2.42662 1.77356 -173.71368 302.78954
|
|
3365.0000 69 0 -173.97131 2.54233 1.76087 -173.92711 284.98176
|
|
3370.0000 69 0 -173.00968 3.23051 1.78558 -173.51153 311.01123
|
|
3375.0000 69 0 -174.05440 2.29111 1.77887 -173.62437 302.54316
|
|
3380.0000 69 0 -174.02855 2.08513 1.74764 -174.14978 274.10603
|
|
3385.0000 69 0 -173.59335 2.75455 1.76631 -173.83564 294.98512
|
|
3390.0000 69 0 -173.82365 3.07765 1.75421 -174.03915 284.09242
|
|
3395.0000 69 0 -173.84342 2.30250 1.77440 -173.69958 301.14099
|
|
3400.0000 69 0 -174.02967 2.34436 1.77121 -173.75313 291.92236
|
|
3405.0000 69 0 -172.94970 2.55400 1.77192 -173.74135 288.33755
|
|
3410.0000 69 0 -173.40774 2.87370 1.79340 -173.37992 306.41042
|
|
3415.0000 69 0 -173.64893 2.41083 1.78246 -173.56390 298.29652
|
|
3420.0000 69 0 -173.29271 2.98102 1.78921 -173.45035 306.31736
|
|
3425.0000 69 0 -173.43224 2.82859 1.77850 -173.63057 301.10606
|
|
3430.0000 69 0 -173.87232 2.48677 1.76749 -173.81581 300.31042
|
|
3435.0000 69 0 -173.80889 2.83159 1.78824 -173.46676 317.45660
|
|
3440.0000 69 0 -173.94454 2.82773 1.77483 -173.69230 304.82612
|
|
3445.0000 69 0 -173.92406 2.58675 1.76311 -173.88948 292.49682
|
|
3450.0000 69 0 -174.20826 2.64594 1.76022 -173.93815 290.37282
|
|
3455.0000 69 0 -173.36603 2.96778 1.77144 -173.74937 301.70529
|
|
3460.0000 69 0 -173.49795 2.61736 1.79101 -173.42017 319.39238
|
|
3465.0000 69 0 -173.35811 2.70836 1.79498 -173.35333 323.02376
|
|
3470.0000 69 0 -174.18166 2.46670 1.77824 -173.63493 310.56177
|
|
3475.0000 69 0 -173.87399 2.75753 1.76923 -173.78647 293.80322
|
|
3480.0000 69 0 -174.14037 2.59362 1.75225 -174.07209 283.85996
|
|
3485.0000 69 0 -174.28545 2.30318 1.75502 -174.02558 294.34103
|
|
3490.0000 69 0 -174.45472 2.48484 1.75043 -174.10276 293.71614
|
|
3495.0000 69 0 -173.62449 2.37234 1.74059 -174.26832 283.72599
|
|
3500.0000 69 0 -173.76621 2.52606 1.76917 -173.78754 305.67142
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 29.1626953 [s].
|
|
main_MD> Deallocating global variables
|