1165 lines
111 KiB
Plaintext
1165 lines
111 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: 1050
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main_MD> Size of nv and nvoiz: 34 3400
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main_MD> Size of nv and nvoiz: 34 3400
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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 = 34
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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> -0.15573804095531932 -0.11861029172022122 0.10413394119712759 initial drift of cluster / NP1 for coalescence
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init> 0.42589538935758614 0.30869054305391036 0.22814913859333877 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 298.54805860445117
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -29.627418638483363 0.59586851451890310 -30.223287153002264 3.8449282204692918E-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) 2.58077 1.83739 0.43721
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.26772 0.76274 2.04671 -29.41108 436.10843
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10.0000 14 0 -30.54237 1.10690 1.98461 -29.77183 825.52705
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15.0000 14 0 -31.54205 0.65283 1.74518 -31.16262 532.58573
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20.0000 14 0 -32.02268 0.47884 1.63139 -31.82360 331.55346
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25.0000 14 0 -31.59366 0.77721 1.62907 -31.83708 329.64649
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30.0000 14 0 -31.91555 0.55904 1.62412 -31.86584 344.36807
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35.0000 14 0 -32.01377 0.53627 1.62726 -31.84762 357.61519
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40.0000 14 0 -32.12366 0.35361 1.58612 -32.08659 278.70497
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45.0000 14 0 -31.79811 0.58437 1.60410 -31.98211 307.03623
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50.0000 14 0 -32.01608 0.31409 1.63147 -31.82314 355.81011
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55.0000 14 0 -32.04524 0.54219 1.59476 -32.03639 294.09821
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60.0000 14 0 -32.08015 0.36049 1.59753 -32.02027 265.17395
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65.0000 14 0 -31.73792 0.49017 1.61725 -31.90572 292.31453
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70.0000 14 0 -31.88414 0.65542 1.64482 -31.74561 347.06306
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75.0000 14 0 -32.09646 0.42341 1.59671 -32.02506 265.85725
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80.0000 14 0 -31.92317 0.39571 1.62021 -31.88857 301.24651
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85.0000 14 0 -31.90165 0.44466 1.60399 -31.98279 274.11823
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90.0000 14 0 -31.58709 0.68779 1.66843 -31.60843 395.26246
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95.0000 14 0 -31.58038 0.59841 1.66214 -31.64501 381.89933
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100.0000 14 0 -31.72824 0.57291 1.66305 -31.63970 384.53546
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105.0000 14 0 -31.99695 0.40545 1.60791 -31.96001 311.26973
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110.0000 14 0 -31.96779 0.39910 1.60976 -31.94925 316.04381
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115.0000 14 0 -31.84482 0.72213 1.60509 -31.97637 316.19050
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120.0000 14 0 -31.96705 0.56674 1.63709 -31.79052 353.37595
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125.0000 14 0 -31.97233 0.58247 1.59751 -32.02042 304.79128
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130.0000 14 0 -32.17823 0.37796 1.58986 -32.06486 293.05254
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135.0000 14 0 -31.95084 0.53831 1.59114 -32.05739 275.24832
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140.0000 14 0 -31.73282 0.49114 1.66528 -31.62676 398.52638
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145.0000 14 0 -31.55159 0.52864 1.65770 -31.67078 372.15907
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150.0000 14 0 -32.02656 0.36437 1.62935 -31.83543 328.75904
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155.0000 14 0 -31.92585 0.51465 1.60960 -31.95018 299.46135
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160.0000 14 0 -31.63028 0.64833 1.63189 -31.82071 324.58625
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165.0000 14 0 -31.88277 0.68387 1.64876 -31.72270 369.43380
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170.0000 14 0 -31.97698 0.57942 1.62269 -31.87412 326.74376
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175.0000 14 0 -31.71140 0.66445 1.62527 -31.85915 341.05989
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180.0000 14 0 -31.75857 0.62010 1.64578 -31.74001 366.03910
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185.0000 14 0 -31.59492 0.65964 1.68744 -31.49804 421.80877
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190.0000 14 0 -31.94361 0.48110 1.64621 -31.73752 381.77930
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195.0000 14 0 -31.73123 0.66606 1.63683 -31.79199 374.33115
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200.0000 14 0 -32.07892 0.64562 1.61729 -31.90549 349.07903
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205.0000 14 0 -32.08968 0.51842 1.58093 -32.11672 256.55591
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210.0000 14 0 -31.99949 0.52263 1.57652 -32.14230 248.86101
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215.0000 14 0 -32.04537 0.38080 1.60356 -31.98527 279.54923
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220.0000 14 0 -31.72949 0.52573 1.61462 -31.92104 299.89266
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225.0000 14 0 -31.88880 0.45356 1.63237 -31.81793 323.37326
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230.0000 14 0 -31.72781 0.70767 1.62697 -31.84929 312.81240
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235.0000 14 0 -32.02292 0.41094 1.62394 -31.86691 332.23476
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240.0000 14 0 -31.58252 0.70899 1.62723 -31.84774 312.77873
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245.0000 14 0 -31.76692 0.68283 1.62086 -31.88477 327.02063
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250.0000 14 0 -31.47538 0.87533 1.65083 -31.71070 376.42054
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.67573 0.82735 -3.45084
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 15 0 -31.71096 0.72440 2.10097 -31.47148 435.88026
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260.0000 15 0 -33.23558 1.19304 1.94638 -32.41171 690.32948
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265.0000 15 0 -33.72009 0.78756 1.79061 -33.35914 585.76450
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270.0000 15 0 -34.06578 0.67241 1.70023 -33.90888 431.06262
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275.0000 15 0 -34.18462 0.74914 1.66235 -34.13923 391.19024
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280.0000 15 0 -34.33213 0.80789 1.63851 -34.28423 341.81334
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285.0000 15 0 -34.43344 0.51992 1.61459 -34.42976 303.81798
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290.0000 15 0 -34.33429 0.57578 1.62661 -34.35661 339.43557
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295.0000 15 0 -34.54294 0.55480 1.62225 -34.38315 315.11610
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300.0000 15 0 -34.64424 0.38017 1.59086 -34.57406 258.62844
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305.0000 15 0 -34.58787 0.41901 1.58364 -34.61797 248.29959
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310.0000 15 0 -34.05425 0.72531 1.64357 -34.25346 362.78555
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315.0000 15 0 -34.40091 0.77149 1.65577 -34.17926 380.66625
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320.0000 15 0 -34.13055 0.65491 1.64467 -34.24676 369.48338
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325.0000 15 0 -34.24394 0.77228 1.65968 -34.15548 376.60555
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330.0000 15 0 -34.12480 0.52946 1.66745 -34.10820 390.02219
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335.0000 15 0 -34.12379 0.72889 1.68559 -33.99789 414.59813
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340.0000 15 0 -34.14635 0.64706 1.66952 -34.09567 405.90095
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345.0000 15 0 -34.18603 0.63991 1.65207 -34.20179 383.43085
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350.0000 15 0 -34.54396 0.44551 1.61414 -34.43245 314.12617
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355.0000 15 0 -34.45694 0.60795 1.60287 -34.50099 289.41411
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360.0000 15 0 -34.46552 0.44407 1.60766 -34.47191 304.07423
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365.0000 15 0 -34.01239 0.82473 1.62500 -34.36644 329.17039
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370.0000 15 0 -34.60091 0.46737 1.65597 -34.17806 401.02030
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375.0000 15 0 -34.61943 0.44632 1.57584 -34.66541 260.22890
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380.0000 15 0 -34.25803 0.69612 1.61080 -34.45281 301.44668
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385.0000 15 0 -34.20189 0.65366 1.65448 -34.18709 362.77165
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390.0000 15 0 -34.18694 0.67170 1.63950 -34.27821 358.72085
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395.0000 15 0 -34.24392 0.84684 1.64193 -34.26345 347.16416
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400.0000 15 0 -34.44018 0.62175 1.62604 -34.36008 324.03491
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405.0000 15 0 -34.32172 0.71783 1.61852 -34.40581 306.37981
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410.0000 15 0 -34.64138 0.42742 1.62312 -34.37785 313.45199
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415.0000 15 0 -34.34289 0.61768 1.58820 -34.59025 262.49013
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420.0000 15 0 -34.14395 0.79956 1.62671 -34.35599 316.93901
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425.0000 15 0 -34.30291 0.49138 1.64044 -34.27254 343.03159
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430.0000 15 0 -34.46344 0.39788 1.63279 -34.31906 340.95763
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435.0000 15 0 -34.54322 0.53477 1.61964 -34.39901 323.33744
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440.0000 15 0 -34.47579 0.67352 1.60938 -34.46145 311.12244
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445.0000 15 0 -34.47241 0.64376 1.60581 -34.48314 305.79733
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450.0000 15 0 -34.34838 0.82409 1.64240 -34.26058 359.75149
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455.0000 15 0 -34.23021 0.78152 1.61679 -34.41637 320.06265
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460.0000 15 0 -34.70724 0.39448 1.60883 -34.46480 296.31848
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465.0000 15 0 -34.53134 0.45949 1.58188 -34.62871 267.07512
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470.0000 15 0 -34.51755 0.56397 1.60189 -34.50699 286.03432
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475.0000 15 0 -34.43657 0.69889 1.60855 -34.46650 298.05577
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480.0000 15 0 -34.19167 0.82372 1.61094 -34.45191 299.60672
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485.0000 15 0 -34.34386 0.46073 1.62929 -34.34035 335.56944
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490.0000 15 0 -34.22415 0.70376 1.63333 -34.31578 349.08552
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495.0000 15 0 -34.40132 0.61239 1.60097 -34.51259 282.90858
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500.0000 15 0 -34.36315 0.54248 1.64131 -34.26724 366.61226
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.92467 0.96374 -2.16463
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 16 0 -34.16721 0.82773 2.03610 -34.27156 351.85369
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510.0000 16 0 -35.66741 1.20319 1.96326 -34.73409 762.13332
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515.0000 16 0 -36.08862 0.90373 1.75991 -36.02525 503.42787
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520.0000 16 0 -36.29587 0.97819 1.70837 -36.35252 450.00931
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525.0000 16 0 -36.64821 0.44388 1.68168 -36.52203 405.34059
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530.0000 16 0 -36.87042 0.57864 1.64173 -36.77569 326.48784
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535.0000 16 0 -36.86216 0.65814 1.63710 -36.80504 327.12636
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540.0000 16 0 -36.73381 0.61537 1.63241 -36.83481 314.63269
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545.0000 16 0 -36.64950 0.49497 1.64803 -36.73567 342.34528
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550.0000 16 0 -36.92542 0.57003 1.64625 -36.74694 338.34644
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555.0000 16 0 -37.00701 0.49957 1.60351 -37.01837 287.68306
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560.0000 16 0 -36.76414 0.63550 1.62319 -36.89341 314.72675
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565.0000 16 0 -36.96128 0.61332 1.63291 -36.83168 337.25993
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570.0000 16 0 -36.83813 0.62875 1.62632 -36.87354 321.22171
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575.0000 16 0 -36.60351 0.91408 1.64415 -36.76031 351.59425
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580.0000 16 0 -36.78325 0.46044 1.64030 -36.78477 329.89865
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|
585.0000 16 0 -36.90644 0.61919 1.64048 -36.78360 333.27948
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|
590.0000 16 0 -36.96169 0.65760 1.62478 -36.88326 329.58729
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|
595.0000 16 0 -36.88515 0.66800 1.62304 -36.89431 316.87962
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600.0000 16 0 -36.93146 0.59981 1.60477 -37.01038 273.54794
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605.0000 16 0 -36.81996 0.60820 1.60858 -36.98617 292.69172
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|
610.0000 16 0 -36.75676 0.57631 1.63536 -36.81613 325.54853
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|
615.0000 16 0 -37.04025 0.51033 1.62248 -36.89788 306.60245
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|
620.0000 16 0 -36.92634 0.63841 1.60897 -36.98367 286.93739
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|
625.0000 16 0 -36.74853 0.77428 1.64796 -36.73612 338.28020
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630.0000 16 0 -36.66160 0.60065 1.66783 -36.60997 403.14972
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635.0000 16 0 -36.70698 0.83342 1.67060 -36.59234 386.96279
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|
640.0000 16 0 -36.70770 0.70866 1.65206 -36.71006 357.15093
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|
645.0000 16 0 -36.97433 0.60817 1.63529 -36.81653 338.34023
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|
650.0000 16 0 -36.71274 0.73877 1.62121 -36.90596 313.49857
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|
655.0000 16 0 -36.65036 0.58141 1.64344 -36.76478 331.49716
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|
660.0000 16 0 -36.90822 0.57592 1.64315 -36.76665 347.73458
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|
665.0000 16 0 -36.68304 0.70308 1.63891 -36.79357 329.23304
|
|
670.0000 16 0 -36.87898 0.63955 1.64070 -36.78221 334.32695
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|
675.0000 16 0 -36.55598 0.96849 1.63809 -36.79877 341.70897
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|
680.0000 16 0 -36.95775 0.65744 1.63876 -36.79453 347.44043
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|
685.0000 16 0 -36.98197 0.64076 1.58304 -37.14831 245.20019
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|
690.0000 16 0 -36.93762 0.64247 1.58556 -37.13234 259.06262
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|
695.0000 16 0 -36.69521 0.57139 1.62361 -36.89072 315.07397
|
|
700.0000 16 0 -36.82185 0.59649 1.65836 -36.67005 358.84631
|
|
705.0000 16 0 -36.92652 0.50621 1.62323 -36.89315 309.70595
|
|
710.0000 16 0 -37.04235 0.41950 1.59444 -37.07597 275.48961
|
|
715.0000 16 0 -36.93162 0.68196 1.59471 -37.07423 270.82937
|
|
720.0000 16 0 -36.83626 0.56767 1.62307 -36.89418 313.27807
|
|
725.0000 16 0 -37.05524 0.53303 1.62770 -36.86475 311.95078
|
|
730.0000 16 0 -37.06389 0.50762 1.59521 -37.07102 267.79959
|
|
735.0000 16 0 -37.02159 0.59953 1.60114 -37.03339 283.67288
|
|
740.0000 16 0 -36.90352 0.56709 1.60300 -37.02162 273.10491
|
|
745.0000 16 0 -36.77174 0.73980 1.61869 -36.92196 309.58129
|
|
750.0000 16 0 -36.67107 0.79507 1.64196 -36.77421 329.30400
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) -0.17552 -0.00529 1.26726
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|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
755.0000 17 0 -36.60263 0.87840 2.06058 -36.52649 384.74137
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|
760.0000 17 0 -38.14243 1.13421 1.92290 -37.43675 669.68723
|
|
765.0000 17 0 -38.97633 0.84888 1.74097 -38.63960 465.44319
|
|
770.0000 17 0 -39.27997 0.57572 1.64324 -39.28572 337.87968
|
|
775.0000 17 0 -39.43585 0.69481 1.64775 -39.25590 335.03125
|
|
780.0000 17 0 -39.32633 0.84811 1.63271 -39.35539 312.10137
|
|
785.0000 17 0 -39.20322 0.52340 1.65242 -39.22501 338.42165
|
|
790.0000 17 0 -39.28415 0.52325 1.62997 -39.37346 312.98900
|
|
795.0000 17 0 -39.54998 0.58845 1.63377 -39.34833 319.24942
|
|
800.0000 17 0 -39.45227 0.53700 1.61216 -39.49125 285.06886
|
|
805.0000 17 0 -39.71991 0.47886 1.60098 -39.56511 265.12562
|
|
810.0000 17 0 -39.24122 0.68515 1.62088 -39.43359 297.37774
|
|
815.0000 17 0 -39.32515 0.89235 1.64577 -39.26901 306.84341
|
|
820.0000 17 0 -39.40770 0.79084 1.62914 -39.37898 294.96302
|
|
825.0000 17 0 -39.37701 0.57599 1.62469 -39.40839 304.04710
|
|
830.0000 17 0 -39.39341 0.73733 1.62532 -39.40420 309.49860
|
|
835.0000 17 0 -39.37586 0.74572 1.62144 -39.42984 298.58288
|
|
840.0000 17 0 -39.23964 0.65660 1.62229 -39.42428 296.09490
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|
845.0000 17 0 -39.07423 0.85544 1.63694 -39.32736 331.86879
|
|
850.0000 17 0 -39.30712 0.68686 1.64931 -39.24564 326.93412
|
|
855.0000 17 0 -39.22501 0.66804 1.66681 -39.12990 362.36321
|
|
860.0000 17 0 -39.20132 0.83836 1.66329 -39.15321 348.73576
|
|
865.0000 17 0 -39.12969 0.76972 1.65226 -39.22613 351.71719
|
|
870.0000 17 0 -39.20325 0.74373 1.65218 -39.22666 332.44886
|
|
875.0000 17 0 -39.39490 0.72713 1.66195 -39.16201 352.47806
|
|
880.0000 17 0 -39.60914 0.49388 1.61764 -39.45497 292.09442
|
|
885.0000 17 0 -39.61298 0.50080 1.61205 -39.49196 285.34308
|
|
890.0000 17 0 -39.54072 0.64059 1.58373 -39.67921 227.79591
|
|
895.0000 17 0 -39.54988 0.54263 1.61542 -39.46968 291.81420
|
|
900.0000 17 0 -39.30455 0.66090 1.62646 -39.39669 304.71688
|
|
905.0000 17 0 -39.16537 0.73388 1.65688 -39.19558 362.71449
|
|
910.0000 17 0 -39.35467 0.65213 1.65857 -39.18441 349.10017
|
|
915.0000 17 0 -39.43651 0.48687 1.61876 -39.44756 284.56473
|
|
920.0000 17 0 -39.25809 0.81323 1.63443 -39.34400 302.33122
|
|
925.0000 17 0 -39.40785 0.60887 1.61483 -39.47354 287.47154
|
|
930.0000 17 0 -39.39680 0.30628 1.61874 -39.44772 285.85020
|
|
935.0000 17 0 -39.29013 0.82944 1.65350 -39.21787 362.82955
|
|
940.0000 17 0 -39.56861 0.66065 1.62232 -39.42404 299.66475
|
|
945.0000 17 0 -39.56382 0.56852 1.61831 -39.45054 296.15806
|
|
950.0000 17 0 -39.18691 0.62612 1.62151 -39.42939 297.66822
|
|
955.0000 17 0 -39.58169 0.54107 1.61718 -39.45804 285.47756
|
|
960.0000 17 0 -39.40135 0.56461 1.60643 -39.52909 283.43390
|
|
965.0000 17 0 -39.53737 0.54904 1.61824 -39.45103 280.60698
|
|
970.0000 17 0 -39.45655 0.52356 1.61004 -39.50524 258.13621
|
|
975.0000 17 0 -39.35632 0.55814 1.65010 -39.24040 326.61547
|
|
980.0000 17 0 -39.04346 0.67753 1.66561 -39.13786 376.87673
|
|
985.0000 17 0 -39.00350 0.76442 1.68619 -39.00176 388.66503
|
|
990.0000 17 0 -38.91257 0.82409 1.66908 -39.11488 351.99987
|
|
995.0000 17 0 -39.10278 0.74862 1.68834 -38.98755 391.68363
|
|
1000.0000 17 0 -39.62083 0.42148 1.66226 -39.15996 352.04898
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.57471 0.76321 -0.30050
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 18 0 -39.18171 1.83081 2.00081 -39.35786 372.98020
|
|
1010.0000 18 0 -40.33337 1.14471 1.93732 -39.79393 701.46852
|
|
1015.0000 18 0 -41.01512 0.98372 1.81212 -40.65385 510.36288
|
|
1020.0000 18 0 -41.61432 0.81511 1.69577 -41.45298 373.62072
|
|
1025.0000 18 0 -41.68432 0.69299 1.64741 -41.78510 298.89357
|
|
1030.0000 18 0 -42.08294 0.64333 1.64307 -41.81493 312.68710
|
|
1035.0000 18 0 -41.78893 0.76531 1.62651 -41.92870 276.17253
|
|
1040.0000 18 0 -41.60281 1.00461 1.66073 -41.69361 323.05952
|
|
1045.0000 18 0 -41.27543 0.90535 1.69184 -41.47999 362.71157
|
|
1050.0000 18 0 -41.84094 0.36903 1.66421 -41.66971 325.43765
|
|
1055.0000 18 0 -41.95285 0.68590 1.65915 -41.70448 315.59950
|
|
1060.0000 18 0 -41.51642 0.87901 1.65394 -41.74029 338.04752
|
|
1065.0000 18 0 -41.84911 0.54826 1.65901 -41.70547 351.85344
|
|
1070.0000 18 0 -41.82185 0.65543 1.62483 -41.94021 279.77121
|
|
1075.0000 18 0 -41.77949 0.61630 1.64653 -41.79118 314.99703
|
|
1080.0000 18 0 -41.54446 1.03950 1.66261 -41.68075 306.56417
|
|
1085.0000 18 0 -41.88350 0.47859 1.66868 -41.63901 350.37755
|
|
1090.0000 18 0 -41.95593 0.51514 1.62969 -41.90685 272.31787
|
|
1095.0000 18 0 -41.68463 0.69393 1.64350 -41.81194 282.63185
|
|
1100.0000 18 0 -41.57873 0.65187 1.67540 -41.59287 314.07303
|
|
1105.0000 18 0 -41.45022 0.58341 1.69922 -41.42925 369.00965
|
|
1110.0000 18 0 -41.46864 0.69239 1.68839 -41.50364 356.26626
|
|
1115.0000 18 0 -41.76590 0.83058 1.65565 -41.72850 337.06413
|
|
1120.0000 18 0 -41.74970 0.72318 1.63743 -41.85366 300.27594
|
|
1125.0000 18 0 -41.89692 0.77559 1.63127 -41.89598 299.74973
|
|
1130.0000 18 0 -41.84571 0.61099 1.63912 -41.84206 308.14194
|
|
1135.0000 18 0 -41.95442 0.52446 1.62759 -41.92126 305.85295
|
|
1140.0000 18 0 -41.77137 0.69266 1.62445 -41.94284 285.60052
|
|
1145.0000 18 0 -41.77421 0.72781 1.64358 -41.81142 321.83589
|
|
1150.0000 18 0 -41.88927 0.72121 1.63621 -41.86207 308.53835
|
|
1155.0000 18 0 -41.92726 0.69211 1.62128 -41.96461 266.69073
|
|
1160.0000 18 0 -41.84742 0.71616 1.64153 -41.82551 309.94723
|
|
1165.0000 18 0 -42.02075 0.51023 1.61760 -41.98985 272.07731
|
|
1170.0000 18 0 -41.79672 0.74836 1.63654 -41.85975 291.37112
|
|
1175.0000 18 0 -42.04785 0.54999 1.66884 -41.63793 333.54245
|
|
1180.0000 18 0 -41.86736 0.77614 1.61809 -41.98653 271.19841
|
|
1185.0000 18 0 -42.15358 0.47330 1.59974 -42.11251 242.84233
|
|
1190.0000 18 0 -42.02512 0.64170 1.61873 -41.98209 271.78600
|
|
1195.0000 18 0 -41.89535 0.48734 1.62512 -41.93820 300.25458
|
|
1200.0000 18 0 -41.90494 0.71269 1.63388 -41.87804 326.10765
|
|
1205.0000 18 0 -41.95918 0.58220 1.60909 -42.04832 259.02147
|
|
1210.0000 18 0 -41.80957 0.65361 1.62724 -41.92367 298.43614
|
|
1215.0000 18 0 -41.85507 0.70108 1.62225 -41.95790 280.83172
|
|
1220.0000 18 0 -41.68224 0.82221 1.63231 -41.88882 303.09628
|
|
1225.0000 18 0 -41.75658 0.65857 1.63923 -41.84128 313.18882
|
|
1230.0000 18 0 -41.86724 0.82037 1.63133 -41.89557 300.14528
|
|
1235.0000 18 0 -41.67755 0.94966 1.66528 -41.66240 343.22475
|
|
1240.0000 18 0 -41.83220 0.70858 1.66161 -41.68762 340.79869
|
|
1245.0000 18 0 -41.75159 0.76216 1.64204 -41.82200 305.43490
|
|
1250.0000 18 0 -41.90209 0.57123 1.64318 -41.81420 305.78737
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.63650 -0.29868 0.04564
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 19 0 -41.84162 1.02552 2.00344 -41.78475 306.66042
|
|
1260.0000 19 0 -43.16384 1.58337 1.88356 -42.63834 576.29455
|
|
1265.0000 19 0 -43.66314 1.13329 1.77425 -43.41665 461.24483
|
|
1270.0000 19 0 -44.35897 0.74862 1.68662 -44.04064 334.45368
|
|
1275.0000 19 0 -44.20510 0.73468 1.65981 -44.23152 301.26166
|
|
1280.0000 19 0 -44.15408 0.56610 1.65791 -44.24507 283.26072
|
|
1285.0000 19 0 -44.11433 0.67837 1.68577 -44.04670 319.75413
|
|
1290.0000 19 0 -43.92949 0.88462 1.67307 -44.13710 308.11016
|
|
1295.0000 19 0 -44.30552 0.57940 1.64608 -44.32933 258.92705
|
|
1300.0000 19 0 -44.08008 0.71580 1.66401 -44.20161 300.00048
|
|
1305.0000 19 0 -44.31667 0.66362 1.65146 -44.29101 268.40232
|
|
1310.0000 19 0 -44.08624 0.67808 1.66170 -44.21810 274.03059
|
|
1315.0000 19 0 -43.70197 0.72064 1.70621 -43.90118 349.14334
|
|
1320.0000 19 0 -43.89480 0.96574 1.71429 -43.84362 372.19179
|
|
1325.0000 19 0 -44.21431 0.56057 1.67874 -44.09679 316.84261
|
|
1330.0000 19 0 -44.15141 0.75548 1.65878 -44.23889 291.35563
|
|
1335.0000 19 0 -43.97121 0.86455 1.68741 -44.03501 333.39105
|
|
1340.0000 19 0 -44.19596 0.48565 1.66688 -44.18117 285.14381
|
|
1345.0000 19 0 -44.18739 0.59931 1.66413 -44.20075 285.73703
|
|
1350.0000 19 0 -44.06031 0.91476 1.68081 -44.08200 320.56325
|
|
1355.0000 19 0 -44.12950 0.56753 1.66454 -44.19789 295.11418
|
|
1360.0000 19 0 -44.28569 0.67289 1.66642 -44.18446 295.75652
|
|
1365.0000 19 0 -44.12856 0.60125 1.67138 -44.14917 308.52145
|
|
1370.0000 19 0 -43.99143 0.70546 1.68648 -44.04163 329.65576
|
|
1375.0000 19 0 -44.28253 0.74642 1.68370 -44.06144 310.35412
|
|
1380.0000 19 0 -43.98031 0.83386 1.66490 -44.19532 306.72824
|
|
1385.0000 19 0 -44.34064 0.58595 1.66502 -44.19447 301.79206
|
|
1390.0000 19 0 -44.32901 0.55965 1.65954 -44.23348 306.10183
|
|
1395.0000 19 0 -44.37344 0.65970 1.64011 -44.37181 283.53486
|
|
1400.0000 19 0 -44.19394 0.84756 1.66127 -44.22113 302.68256
|
|
1405.0000 19 0 -44.01293 1.09742 1.67878 -44.09650 329.59477
|
|
1410.0000 19 0 -44.28396 0.63555 1.66195 -44.21627 304.24146
|
|
1415.0000 19 0 -44.22814 0.83163 1.65166 -44.28958 311.22874
|
|
1420.0000 19 0 -44.52598 0.66819 1.64711 -44.32201 298.16119
|
|
1425.0000 19 0 -44.37861 0.77652 1.64060 -44.36833 290.33561
|
|
1430.0000 19 0 -44.54615 0.49849 1.63046 -44.44049 274.32622
|
|
1435.0000 19 0 -44.43566 0.63111 1.63103 -44.43645 269.63768
|
|
1440.0000 19 0 -43.82789 0.77474 1.66824 -44.17154 338.02069
|
|
1445.0000 19 0 -44.27380 0.60456 1.68705 -44.03759 359.79002
|
|
1450.0000 19 0 -44.01379 0.76915 1.67457 -44.12646 331.39221
|
|
1455.0000 19 0 -44.23707 0.92247 1.66392 -44.20226 323.59130
|
|
1460.0000 19 0 -43.59619 1.06131 1.69005 -44.01622 357.65924
|
|
1465.0000 19 0 -43.96771 0.78685 1.71923 -43.80843 397.74404
|
|
1470.0000 19 0 -43.91641 0.77925 1.69211 -44.00152 342.71311
|
|
1475.0000 19 0 -44.37624 0.59824 1.66042 -44.22719 304.80943
|
|
1480.0000 19 0 -44.44640 0.64247 1.63293 -44.42292 256.78766
|
|
1485.0000 19 0 -44.36300 0.57957 1.65787 -44.24535 312.35825
|
|
1490.0000 19 0 -44.24726 0.64719 1.65185 -44.28823 288.17096
|
|
1495.0000 19 0 -43.86240 1.00580 1.66239 -44.21321 305.88477
|
|
1500.0000 19 0 -43.86702 0.84078 1.73329 -43.70835 416.72491
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.08269 -3.83772 1.18693
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 20 0 -44.11992 1.52250 2.05079 -43.88967 396.46140
|
|
1510.0000 20 0 -45.26480 1.28664 1.91457 -44.89332 613.37033
|
|
1515.0000 20 0 -46.32065 0.48238 1.80529 -45.69852 452.14445
|
|
1520.0000 20 0 -46.57062 0.73042 1.70693 -46.42323 354.25106
|
|
1525.0000 20 0 -46.49147 0.88538 1.68653 -46.57357 364.20485
|
|
1530.0000 20 0 -46.85584 0.60433 1.67142 -46.68491 335.59527
|
|
1535.0000 20 0 -46.67647 0.77712 1.65580 -46.79998 342.00175
|
|
1540.0000 20 0 -46.76011 0.74876 1.64683 -46.86607 317.54675
|
|
1545.0000 20 0 -47.03114 0.63221 1.64807 -46.85694 320.46162
|
|
1550.0000 20 0 -46.85567 0.79286 1.63103 -46.98244 283.10572
|
|
1555.0000 20 0 -46.94730 0.71281 1.65447 -46.80973 319.51123
|
|
1560.0000 20 0 -46.70567 0.83931 1.65501 -46.80580 339.69805
|
|
1565.0000 20 0 -46.72382 0.77784 1.65115 -46.83419 323.92184
|
|
1570.0000 20 0 -46.37328 1.13914 1.68545 -46.58151 386.06310
|
|
1575.0000 20 0 -46.68695 0.89032 1.68208 -46.60636 384.23913
|
|
1580.0000 20 0 -46.64030 0.86917 1.66633 -46.72240 345.96458
|
|
1585.0000 20 0 -46.71275 0.85401 1.67347 -46.66976 362.64346
|
|
1590.0000 20 0 -46.66308 0.68136 1.65995 -46.76940 345.01819
|
|
1595.0000 20 0 -46.75236 0.89325 1.66849 -46.70645 344.86813
|
|
1600.0000 20 0 -46.95111 0.71589 1.62760 -47.00774 284.97209
|
|
1605.0000 20 0 -47.00090 0.73689 1.62933 -46.99496 292.98121
|
|
1610.0000 20 0 -46.95531 0.69346 1.63122 -46.98105 288.66540
|
|
1615.0000 20 0 -46.80478 0.53150 1.65287 -46.82158 316.16014
|
|
1620.0000 20 0 -46.80785 0.75679 1.65503 -46.80562 315.17912
|
|
1625.0000 20 0 -46.75725 0.94369 1.65675 -46.79297 328.56251
|
|
1630.0000 20 0 -46.90973 0.77122 1.65591 -46.79914 334.09521
|
|
1635.0000 20 0 -46.96932 0.65900 1.63462 -46.95601 303.84661
|
|
1640.0000 20 0 -47.20439 0.77450 1.60743 -47.15635 258.67156
|
|
1645.0000 20 0 -46.93580 0.64490 1.62327 -47.03964 276.92873
|
|
1650.0000 20 0 -46.95587 0.78908 1.66385 -46.74067 336.19663
|
|
1655.0000 20 0 -47.25847 0.49432 1.62423 -47.03257 292.92128
|
|
1660.0000 20 0 -46.72317 0.75423 1.62735 -47.00959 300.68173
|
|
1665.0000 20 0 -46.87715 0.74421 1.65079 -46.83689 325.28404
|
|
1670.0000 20 0 -47.09383 0.56319 1.62803 -47.00460 311.76160
|
|
1675.0000 20 0 -47.05656 0.78290 1.61925 -47.06924 282.10242
|
|
1680.0000 20 0 -47.21419 0.59635 1.60734 -47.15701 254.04802
|
|
1685.0000 20 0 -46.91507 1.14143 1.64456 -46.88275 316.67527
|
|
1690.0000 20 0 -46.69884 0.93114 1.66882 -46.70403 339.60604
|
|
1695.0000 20 0 -46.82391 0.65253 1.66182 -46.75559 333.03681
|
|
1700.0000 20 0 -46.89853 0.85699 1.64994 -46.84317 317.37567
|
|
1705.0000 20 0 -46.65322 0.99297 1.66474 -46.73407 336.32875
|
|
1710.0000 20 0 -46.66832 0.96303 1.68057 -46.61747 364.60145
|
|
1715.0000 20 0 -46.85210 0.73897 1.66986 -46.69638 346.31925
|
|
1720.0000 20 0 -47.14457 0.64243 1.63430 -46.95838 286.54494
|
|
1725.0000 20 0 -46.87474 0.79191 1.60158 -47.19945 244.89011
|
|
1730.0000 20 0 -46.65854 0.90963 1.64927 -46.84811 310.78073
|
|
1735.0000 20 0 -46.82589 0.95441 1.64771 -46.85959 310.29297
|
|
1740.0000 20 0 -46.87757 0.77913 1.64897 -46.85032 302.79225
|
|
1745.0000 20 0 -47.15840 0.47409 1.63605 -46.94547 290.96509
|
|
1750.0000 20 0 -47.18332 0.55336 1.60932 -47.14241 249.31642
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84087 -0.76657 0.22277
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 21 0 -46.78179 1.21912 1.96050 -47.02734 274.09969
|
|
1760.0000 21 0 -48.26201 0.91148 1.88830 -47.57691 547.75250
|
|
1765.0000 21 0 -48.71429 1.07679 1.74928 -48.63507 374.78069
|
|
1770.0000 21 0 -49.05491 0.71444 1.73398 -48.75153 365.83855
|
|
1775.0000 21 0 -49.04680 0.97447 1.67931 -49.16767 324.45509
|
|
1780.0000 21 0 -49.54583 0.56304 1.66865 -49.24882 331.87599
|
|
1785.0000 21 0 -49.64544 0.70285 1.61683 -49.64322 253.60961
|
|
1790.0000 21 0 -49.75980 0.72466 1.60521 -49.73171 243.73351
|
|
1795.0000 21 0 -49.52719 0.79896 1.61272 -49.67454 257.74272
|
|
1800.0000 21 0 -49.44929 0.81267 1.63908 -49.47386 298.77338
|
|
1805.0000 21 0 -49.48456 0.71297 1.64089 -49.46011 290.92651
|
|
1810.0000 21 0 -49.65941 0.68710 1.62662 -49.56873 269.36994
|
|
1815.0000 21 0 -49.64580 0.67841 1.61209 -49.67933 259.23432
|
|
1820.0000 21 0 -49.45680 0.85060 1.62576 -49.57530 275.08140
|
|
1825.0000 21 0 -49.49016 0.69102 1.64178 -49.45336 290.13572
|
|
1830.0000 21 0 -49.33115 0.60998 1.66788 -49.25464 327.83528
|
|
1835.0000 21 0 -49.43115 0.78551 1.64298 -49.44421 299.32191
|
|
1840.0000 21 0 -49.45256 0.92044 1.63891 -49.47517 292.05827
|
|
1845.0000 21 0 -49.64860 0.76072 1.62514 -49.57995 276.00801
|
|
1850.0000 21 0 -49.16594 0.86785 1.63646 -49.49384 274.94564
|
|
1855.0000 21 0 -49.07239 0.80692 1.69504 -49.04796 351.98514
|
|
1860.0000 21 0 -49.21776 0.87626 1.69449 -49.05208 368.96008
|
|
1865.0000 21 0 -49.14252 0.94622 1.67503 -49.20022 339.90306
|
|
1870.0000 21 0 -49.65700 0.70746 1.65171 -49.37773 307.36188
|
|
1875.0000 21 0 -49.49510 0.72448 1.64964 -49.39351 307.87121
|
|
1880.0000 21 0 -49.29789 0.95331 1.64753 -49.40958 302.74748
|
|
1885.0000 21 0 -49.11871 0.86245 1.67655 -49.18865 345.19210
|
|
1890.0000 21 0 -49.21977 0.90987 1.69631 -49.03824 372.63860
|
|
1895.0000 21 0 -49.30652 0.79777 1.67499 -49.20057 331.09140
|
|
1900.0000 21 0 -49.40261 0.75263 1.65804 -49.32959 311.04216
|
|
1905.0000 21 0 -49.35045 0.68916 1.65192 -49.37611 305.05918
|
|
1910.0000 21 0 -49.30121 0.91872 1.64704 -49.41327 307.98872
|
|
1915.0000 21 0 -49.37158 0.70422 1.62878 -49.55226 278.72688
|
|
1920.0000 21 0 -49.27791 0.79311 1.65798 -49.33000 317.38282
|
|
1925.0000 21 0 -49.07952 1.20506 1.67126 -49.22896 341.13335
|
|
1930.0000 21 0 -49.50738 0.97431 1.65392 -49.36095 321.69973
|
|
1935.0000 21 0 -49.50241 0.70412 1.63254 -49.52364 279.12046
|
|
1940.0000 21 0 -49.48922 0.61663 1.63590 -49.49809 288.03850
|
|
1945.0000 21 0 -49.31047 0.74829 1.65280 -49.36943 309.83157
|
|
1950.0000 21 0 -49.24683 1.06825 1.67494 -49.20089 347.92478
|
|
1955.0000 21 0 -49.57293 0.83166 1.65786 -49.33095 317.31325
|
|
1960.0000 21 0 -49.43614 0.91248 1.62893 -49.55111 283.98240
|
|
1965.0000 21 0 -49.32462 0.72721 1.64292 -49.44463 295.03215
|
|
1970.0000 21 0 -49.46362 0.81825 1.62501 -49.58097 267.92419
|
|
1975.0000 21 0 -49.04635 1.00161 1.66540 -49.27353 333.29451
|
|
1980.0000 21 0 -49.50324 0.78787 1.64770 -49.40827 300.92583
|
|
1985.0000 21 0 -49.31296 0.79391 1.66306 -49.29134 315.11799
|
|
1990.0000 21 0 -49.32455 0.87559 1.64980 -49.39227 288.45978
|
|
1995.0000 21 0 -49.35822 0.78693 1.67101 -49.23086 339.82159
|
|
2000.0000 21 0 -49.72164 0.70579 1.63069 -49.53770 275.42134
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.35837 1.90862 0.67891
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2005.0000 22 0 -49.61534 0.76968 1.94965 -49.59248 274.85548
|
|
2010.0000 22 0 -50.24137 1.63346 1.91060 -49.89905 536.92511
|
|
2015.0000 22 0 -51.12948 1.29366 1.82609 -50.56261 528.61200
|
|
2020.0000 22 0 -51.45423 1.26915 1.72088 -51.38862 405.75911
|
|
2025.0000 22 0 -52.09154 0.86941 1.64910 -51.95221 305.18167
|
|
2030.0000 22 0 -52.00718 0.85466 1.63838 -52.03637 298.73546
|
|
2035.0000 22 0 -51.75138 0.90076 1.64880 -51.95456 307.81739
|
|
2040.0000 22 0 -51.67999 1.09849 1.68856 -51.64242 352.29816
|
|
2045.0000 22 0 -52.07873 0.79145 1.66040 -51.86352 331.12471
|
|
2050.0000 22 0 -51.87270 0.76344 1.64678 -51.97046 292.99569
|
|
2055.0000 22 0 -52.02993 0.61286 1.63478 -52.06464 290.36744
|
|
2060.0000 22 0 -52.17045 0.78334 1.63051 -52.09815 268.34533
|
|
2065.0000 22 0 -51.72758 0.73089 1.63862 -52.03447 278.46473
|
|
2070.0000 22 0 -52.01043 0.61946 1.63779 -52.04099 287.38996
|
|
2075.0000 22 0 -51.85463 0.78100 1.66687 -51.81269 344.21740
|
|
2080.0000 22 0 -52.12336 0.64343 1.65780 -51.88392 320.15618
|
|
2085.0000 22 0 -52.18251 0.77305 1.61012 -52.25827 256.56220
|
|
2090.0000 22 0 -51.89196 0.71623 1.62717 -52.12442 285.10782
|
|
2095.0000 22 0 -51.69384 0.82708 1.67258 -51.76785 350.14535
|
|
2100.0000 22 0 -52.22282 0.69265 1.65742 -51.88692 324.46114
|
|
2105.0000 22 0 -51.92417 0.73206 1.63264 -52.08143 287.24165
|
|
2110.0000 22 0 -52.20523 0.58975 1.64008 -52.02302 305.11188
|
|
2115.0000 22 0 -52.49096 0.63525 1.60646 -52.28698 251.91703
|
|
2120.0000 22 0 -51.91943 0.82302 1.60543 -52.29509 247.01713
|
|
2125.0000 22 0 -51.85883 0.83515 1.65681 -51.89170 312.59829
|
|
2130.0000 22 0 -51.80302 0.93569 1.66999 -51.78818 342.83234
|
|
2135.0000 22 0 -51.59721 1.03481 1.69085 -51.62446 365.46279
|
|
2140.0000 22 0 -51.86620 0.82416 1.66655 -51.81523 343.50382
|
|
2145.0000 22 0 -52.09174 0.53037 1.63137 -52.09146 287.78139
|
|
2150.0000 22 0 -51.74933 0.70828 1.64635 -51.97377 302.65707
|
|
2155.0000 22 0 -51.84800 0.83609 1.66577 -51.82136 327.75105
|
|
2160.0000 22 0 -51.76567 0.98413 1.65218 -51.92806 313.88458
|
|
2165.0000 22 0 -51.84173 0.91140 1.65509 -51.90522 318.29558
|
|
2170.0000 22 0 -52.02973 0.77367 1.68133 -51.69913 369.51987
|
|
2175.0000 22 0 -52.19502 0.65382 1.62934 -52.10739 284.18845
|
|
2180.0000 22 0 -52.07509 0.86476 1.62323 -52.15529 271.00948
|
|
2185.0000 22 0 -52.15174 0.80609 1.63931 -52.02909 284.01841
|
|
2190.0000 22 0 -51.49583 1.00157 1.65002 -51.94501 308.47995
|
|
2195.0000 22 0 -51.67475 1.05091 1.68457 -51.67369 354.21947
|
|
2200.0000 22 0 -51.50627 0.93270 1.70252 -51.53278 383.10859
|
|
2205.0000 22 0 -51.77770 0.98689 1.66706 -51.81118 338.66101
|
|
2210.0000 22 0 -51.78060 1.12412 1.67744 -51.72971 344.57425
|
|
2215.0000 22 0 -51.87386 0.79889 1.66398 -51.83538 334.40531
|
|
2220.0000 22 0 -51.96130 0.85247 1.67309 -51.76383 340.85270
|
|
2225.0000 22 0 -51.94415 0.74741 1.63433 -52.06817 294.99239
|
|
2230.0000 22 0 -52.21722 0.72476 1.64331 -51.99765 301.22164
|
|
2235.0000 22 0 -51.85810 0.85390 1.64480 -51.98601 303.16474
|
|
2240.0000 22 0 -52.23743 0.72594 1.64761 -51.96388 299.47209
|
|
2245.0000 22 0 -51.66587 1.03909 1.66095 -51.85918 326.24255
|
|
2250.0000 22 0 -52.20063 0.78970 1.65046 -51.94150 311.56468
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.37459 0.95102 -0.68049
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2255.0000 23 0 -51.54220 1.08272 1.97447 -51.88133 325.84874
|
|
2260.0000 23 0 -53.14864 1.31420 1.91039 -52.39958 546.15987
|
|
2265.0000 23 0 -53.84472 1.19328 1.75885 -53.62520 428.78345
|
|
2270.0000 23 0 -54.36981 0.78956 1.69817 -54.11595 375.29701
|
|
2275.0000 23 0 -54.69271 0.61724 1.65869 -54.43522 318.39070
|
|
2280.0000 23 0 -54.19976 1.04023 1.64576 -54.53975 305.25576
|
|
2285.0000 23 0 -54.22424 1.14249 1.66477 -54.38604 328.31349
|
|
2290.0000 23 0 -54.26289 1.28144 1.68153 -54.25047 362.46371
|
|
2295.0000 23 0 -54.43154 0.93401 1.67695 -54.28754 342.30291
|
|
2300.0000 23 0 -54.68801 0.69402 1.64838 -54.51860 302.21575
|
|
2305.0000 23 0 -54.20660 1.10117 1.65147 -54.49357 297.30978
|
|
2310.0000 23 0 -54.33032 1.06352 1.68324 -54.23668 342.94455
|
|
2315.0000 23 0 -54.17414 1.05554 1.68386 -54.23161 354.46927
|
|
2320.0000 23 0 -54.74414 0.88521 1.66085 -54.41771 327.28425
|
|
2325.0000 23 0 -54.35852 0.79878 1.64796 -54.52200 301.59853
|
|
2330.0000 23 0 -54.11999 1.15118 1.67606 -54.29470 334.24993
|
|
2335.0000 23 0 -54.37092 0.91031 1.68724 -54.20428 349.95215
|
|
2340.0000 23 0 -54.53839 0.94811 1.66811 -54.35899 328.80338
|
|
2345.0000 23 0 -54.67450 0.61286 1.63743 -54.60712 282.27045
|
|
2350.0000 23 0 -54.40385 0.97550 1.66924 -54.34988 327.43118
|
|
2355.0000 23 0 -53.94340 1.08300 1.69250 -54.16180 345.72966
|
|
2360.0000 23 0 -54.28450 0.87365 1.67200 -54.32758 319.81192
|
|
2365.0000 23 0 -53.78698 1.01621 1.72224 -53.92129 386.02925
|
|
2370.0000 23 0 -54.33728 0.89302 1.69476 -54.14348 325.85251
|
|
2375.0000 23 0 -54.85353 0.60119 1.64508 -54.54532 286.62237
|
|
2380.0000 23 0 -54.77885 0.94018 1.61798 -54.76445 260.84489
|
|
2385.0000 23 0 -54.98703 0.58134 1.60034 -54.90711 240.93481
|
|
2390.0000 23 0 -54.27799 1.04719 1.63553 -54.62256 296.47163
|
|
2395.0000 23 0 -54.19195 0.83499 1.68686 -54.20736 354.98788
|
|
2400.0000 23 0 -54.21039 0.82827 1.68154 -54.25042 350.03405
|
|
2405.0000 23 0 -54.22664 1.15043 1.69567 -54.13614 359.90856
|
|
2410.0000 23 0 -54.50447 0.90571 1.65663 -54.45186 316.26242
|
|
2415.0000 23 0 -54.17651 1.15678 1.67645 -54.29161 347.73093
|
|
2420.0000 23 0 -54.53631 0.88959 1.67982 -54.26436 341.63567
|
|
2425.0000 23 0 -54.40552 0.90975 1.66602 -54.37592 325.20769
|
|
2430.0000 23 0 -54.69408 0.67412 1.63371 -54.63723 278.22617
|
|
2435.0000 23 0 -54.29892 0.71341 1.65443 -54.46964 308.59714
|
|
2440.0000 23 0 -54.19793 1.14907 1.69405 -54.14920 382.81728
|
|
2445.0000 23 0 -54.46596 0.90849 1.66606 -54.37557 329.73939
|
|
2450.0000 23 0 -54.34142 0.87882 1.66557 -54.37958 321.83188
|
|
2455.0000 23 0 -54.14406 1.00851 1.69798 -54.11746 357.17725
|
|
2460.0000 23 0 -54.48451 0.83734 1.66181 -54.40999 307.68954
|
|
2465.0000 23 0 -54.53956 0.88206 1.64489 -54.54683 298.28796
|
|
2470.0000 23 0 -54.39241 0.94026 1.64736 -54.52683 302.90120
|
|
2475.0000 23 0 -54.51982 0.74858 1.65163 -54.49233 308.27537
|
|
2480.0000 23 0 -54.47401 1.00616 1.65596 -54.45728 317.15661
|
|
2485.0000 23 0 -54.49956 1.01540 1.64242 -54.56680 294.10757
|
|
2490.0000 23 0 -54.79524 0.64645 1.62047 -54.74434 264.57872
|
|
2495.0000 23 0 -54.43635 1.16304 1.65434 -54.47038 305.01733
|
|
2500.0000 23 0 -54.31184 1.06308 1.67668 -54.28968 336.82422
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.10028 -0.45208 1.85264
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2505.0000 24 0 -54.90479 1.16086 1.95217 -54.55725 324.38638
|
|
2510.0000 24 0 -56.52219 0.94614 1.79964 -55.82639 457.58397
|
|
2515.0000 24 0 -57.15807 0.70223 1.66932 -56.91071 303.70780
|
|
2520.0000 24 0 -57.06238 0.95318 1.64294 -57.13019 269.68511
|
|
2525.0000 24 0 -56.72988 1.18461 1.66965 -56.90799 320.42233
|
|
2530.0000 24 0 -56.98151 0.71812 1.65849 -57.00081 284.97692
|
|
2535.0000 24 0 -56.83709 0.74790 1.70535 -56.61095 347.01829
|
|
2540.0000 24 0 -56.92691 0.97747 1.67393 -56.87238 317.13302
|
|
2545.0000 24 0 -57.01276 0.84370 1.66962 -56.90821 297.09035
|
|
2550.0000 24 0 -56.89204 0.81368 1.66537 -56.94359 296.59294
|
|
2555.0000 24 0 -56.86917 1.10567 1.67996 -56.82216 326.39611
|
|
2560.0000 24 0 -56.96165 0.84434 1.67268 -56.88270 323.33231
|
|
2565.0000 24 0 -56.98130 0.97942 1.64250 -57.13386 281.46758
|
|
2570.0000 24 0 -56.80765 1.02849 1.66599 -56.93839 306.43653
|
|
2575.0000 24 0 -56.81178 0.86854 1.67358 -56.87528 295.73490
|
|
2580.0000 24 0 -56.70877 1.04724 1.68898 -56.74709 313.98105
|
|
2585.0000 24 0 -56.67903 1.03293 1.69871 -56.66620 324.98517
|
|
2590.0000 24 0 -56.70973 1.04979 1.70012 -56.65442 346.75270
|
|
2595.0000 24 0 -56.35101 1.23969 1.70658 -56.60069 361.30941
|
|
2600.0000 24 0 -56.16146 1.21308 1.74796 -56.25637 409.73250
|
|
2605.0000 24 0 -56.63286 1.04658 1.72261 -56.46728 385.97882
|
|
2610.0000 24 0 -56.42627 0.82026 1.71122 -56.56204 361.32572
|
|
2615.0000 24 0 -56.89619 0.99145 1.71010 -56.57143 352.13708
|
|
2620.0000 24 0 -57.03391 0.78214 1.66333 -56.96056 308.02839
|
|
2625.0000 24 0 -57.00903 0.93760 1.65709 -57.01243 294.11222
|
|
2630.0000 24 0 -57.13029 0.85463 1.64368 -57.12401 275.87242
|
|
2635.0000 24 0 -57.06178 0.82579 1.65324 -57.04453 288.58905
|
|
2640.0000 24 0 -57.12540 0.90668 1.65815 -57.00363 291.75079
|
|
2645.0000 24 0 -56.81359 0.90308 1.65466 -57.03271 279.81726
|
|
2650.0000 24 0 -56.89748 0.79422 1.68582 -56.77343 320.04141
|
|
2655.0000 24 0 -57.04872 0.84953 1.68281 -56.79844 332.00099
|
|
2660.0000 24 0 -57.02512 1.01459 1.64460 -57.11636 284.51059
|
|
2665.0000 24 0 -56.71119 1.06557 1.67413 -56.87068 332.42415
|
|
2670.0000 24 0 -56.94759 0.88681 1.70955 -56.57598 370.99506
|
|
2675.0000 24 0 -56.96421 0.83718 1.65921 -56.99481 296.13725
|
|
2680.0000 24 0 -57.09568 0.82615 1.66861 -56.91657 307.28643
|
|
2685.0000 24 0 -56.98401 0.79260 1.64167 -57.14074 269.31954
|
|
2690.0000 24 0 -56.47712 0.83836 1.68625 -56.76982 333.03990
|
|
2695.0000 24 0 -56.81319 0.95943 1.70104 -56.64675 350.88001
|
|
2700.0000 24 0 -56.50711 1.14875 1.68587 -56.77302 332.34731
|
|
2705.0000 24 0 -56.49648 1.07935 1.72090 -56.48151 375.71389
|
|
2710.0000 24 0 -56.90928 0.90376 1.68287 -56.79793 331.70959
|
|
2715.0000 24 0 -56.68819 1.01395 1.67782 -56.83997 323.26778
|
|
2720.0000 24 0 -56.63059 1.30838 1.71844 -56.50202 373.40759
|
|
2725.0000 24 0 -57.05238 1.01250 1.66219 -56.97003 295.70533
|
|
2730.0000 24 0 -57.15048 0.86438 1.63338 -57.20977 253.94302
|
|
2735.0000 24 0 -57.22113 0.77774 1.63621 -57.18620 264.96494
|
|
2740.0000 24 0 -57.04802 0.76946 1.63471 -57.19870 272.24795
|
|
2745.0000 24 0 -56.94280 0.87582 1.67385 -56.87303 312.35158
|
|
2750.0000 24 0 -56.72086 0.70177 1.66351 -56.95901 295.90425
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.62944 -0.27756 -0.79770
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2755.0000 25 0 -56.32419 1.23517 2.00971 -56.56723 344.78019
|
|
2760.0000 25 0 -58.05830 1.46731 1.95504 -57.03462 562.60581
|
|
2765.0000 25 0 -58.87141 1.16764 1.79330 -58.41748 420.75348
|
|
2770.0000 25 0 -58.97624 0.95992 1.72805 -58.97537 352.57460
|
|
2775.0000 25 0 -59.29006 0.98746 1.71189 -59.11351 331.78296
|
|
2780.0000 25 0 -59.58054 0.75316 1.66223 -59.53817 259.76830
|
|
2785.0000 25 0 -59.02908 1.01258 1.70057 -59.21031 320.91713
|
|
2790.0000 25 0 -59.54351 0.86372 1.67261 -59.44938 284.93913
|
|
2795.0000 25 0 -59.26765 1.13467 1.68191 -59.36985 309.45344
|
|
2800.0000 25 0 -59.33383 0.85166 1.69419 -59.26484 326.43345
|
|
2805.0000 25 0 -59.46023 0.89623 1.68482 -59.34500 304.24656
|
|
2810.0000 25 0 -59.35906 0.90484 1.68255 -59.36442 295.96293
|
|
2815.0000 25 0 -59.36951 0.87090 1.67506 -59.42842 285.80134
|
|
2820.0000 25 0 -59.34172 1.22122 1.68493 -59.34408 311.59772
|
|
2825.0000 25 0 -59.42651 1.03781 1.69026 -59.29850 327.85100
|
|
2830.0000 25 0 -59.32293 0.99144 1.68004 -59.38586 302.88310
|
|
2835.0000 25 0 -59.50775 0.78563 1.67294 -59.44654 286.77777
|
|
2840.0000 25 0 -59.47584 1.00915 1.67722 -59.40999 306.90541
|
|
2845.0000 25 0 -59.55364 0.95587 1.65245 -59.62172 270.54564
|
|
2850.0000 25 0 -59.11230 1.07494 1.69610 -59.24851 323.46675
|
|
2855.0000 25 0 -59.37723 0.80668 1.70541 -59.16899 330.91949
|
|
2860.0000 25 0 -59.43758 0.73378 1.68895 -59.30964 297.92561
|
|
2865.0000 25 0 -59.58987 0.87500 1.66505 -59.51404 268.07642
|
|
2870.0000 25 0 -59.43279 0.82578 1.66888 -59.48126 278.22823
|
|
2875.0000 25 0 -59.47842 0.79038 1.68166 -59.37204 297.30193
|
|
2880.0000 25 0 -59.31335 0.93386 1.68724 -59.32426 311.29655
|
|
2885.0000 25 0 -59.60160 0.84980 1.67054 -59.46705 286.72506
|
|
2890.0000 25 0 -59.44470 1.05526 1.65119 -59.63253 256.35026
|
|
2895.0000 25 0 -59.43354 0.88366 1.67322 -59.44420 296.87462
|
|
2900.0000 25 0 -59.20031 1.16554 1.67879 -59.39654 302.98367
|
|
2905.0000 25 0 -59.28888 1.13539 1.70925 -59.13610 349.10202
|
|
2910.0000 25 0 -59.15967 1.04995 1.69286 -59.27623 312.72171
|
|
2915.0000 25 0 -59.24127 1.11565 1.69070 -59.29469 289.57076
|
|
2920.0000 25 0 -59.17034 1.20875 1.71321 -59.10222 332.16101
|
|
2925.0000 25 0 -59.34983 0.82688 1.70824 -59.14474 349.16637
|
|
2930.0000 25 0 -59.27892 0.98837 1.67303 -59.44578 299.72395
|
|
2935.0000 25 0 -59.40346 1.07628 1.68201 -59.36898 314.92778
|
|
2940.0000 25 0 -59.19012 1.10306 1.68722 -59.32444 312.04800
|
|
2945.0000 25 0 -59.19080 1.02031 1.71770 -59.06387 347.68079
|
|
2950.0000 25 0 -59.24942 0.81709 1.72086 -59.03689 357.23649
|
|
2955.0000 25 0 -59.15523 0.74009 1.70052 -59.21076 327.52317
|
|
2960.0000 25 0 -59.46726 0.92207 1.67874 -59.39696 297.35044
|
|
2965.0000 25 0 -59.50986 0.84067 1.66498 -59.51466 286.01630
|
|
2970.0000 25 0 -59.30491 1.02452 1.67686 -59.41304 297.47398
|
|
2975.0000 25 0 -59.36797 0.86397 1.68829 -59.31530 306.84135
|
|
2980.0000 25 0 -59.76835 0.74206 1.66445 -59.51917 300.47692
|
|
2985.0000 25 0 -59.25449 1.00671 1.66644 -59.50212 296.93252
|
|
2990.0000 25 0 -59.15355 1.14238 1.69196 -59.28395 322.62740
|
|
2995.0000 25 0 -59.01150 1.10916 1.71375 -59.09763 343.71723
|
|
3000.0000 25 0 -58.82353 1.28937 1.73864 -58.88482 384.41302
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.32490 -0.73585 0.21298
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3005.0000 26 0 -59.05495 1.56581 2.01883 -58.98197 393.47000
|
|
3010.0000 26 0 -60.86780 1.33753 1.88737 -60.13571 509.47870
|
|
3015.0000 26 0 -61.45723 1.20604 1.76101 -61.24471 405.29970
|
|
3020.0000 26 0 -62.04409 0.96539 1.70930 -61.69853 330.09567
|
|
3025.0000 26 0 -62.40725 0.70777 1.63922 -62.31360 259.71113
|
|
3030.0000 26 0 -62.02015 1.11107 1.65600 -62.16634 291.96912
|
|
3035.0000 26 0 -61.86001 1.14260 1.67496 -61.99989 313.13688
|
|
3040.0000 26 0 -61.61197 1.19644 1.69636 -61.81209 335.14337
|
|
3045.0000 26 0 -61.82762 1.29932 1.71971 -61.60718 378.78763
|
|
3050.0000 26 0 -61.78127 0.99405 1.70264 -61.75694 339.46807
|
|
3055.0000 26 0 -61.96512 0.76982 1.68682 -61.89585 312.05441
|
|
3060.0000 26 0 -61.84195 1.03179 1.69399 -61.83289 334.64251
|
|
3065.0000 26 0 -62.02168 1.07626 1.67878 -61.96639 311.92874
|
|
3070.0000 26 0 -61.90520 1.00518 1.68884 -61.87809 335.54163
|
|
3075.0000 26 0 -62.13896 0.95381 1.67378 -62.01024 313.19491
|
|
3080.0000 26 0 -62.15916 0.94240 1.66327 -62.10254 295.96500
|
|
3085.0000 26 0 -62.66359 0.67202 1.62740 -62.41729 260.80198
|
|
3090.0000 26 0 -62.57521 0.67946 1.60537 -62.61062 227.01162
|
|
3095.0000 26 0 -61.88781 1.00546 1.64559 -62.25767 272.41885
|
|
3100.0000 26 0 -61.69530 1.15530 1.70442 -61.74137 345.24301
|
|
3105.0000 26 0 -61.90204 1.17248 1.72009 -61.60381 387.62004
|
|
3110.0000 26 0 -61.76058 1.16044 1.70212 -61.76157 327.84818
|
|
3115.0000 26 0 -62.20193 0.96106 1.65855 -62.14390 292.75308
|
|
3120.0000 26 0 -62.49549 0.86237 1.66660 -62.07330 302.90812
|
|
3125.0000 26 0 -61.89202 0.91041 1.65273 -62.19505 276.95893
|
|
3130.0000 26 0 -61.86269 1.01430 1.69535 -61.82099 331.32479
|
|
3135.0000 26 0 -62.11972 0.93907 1.67933 -61.96155 307.48848
|
|
3140.0000 26 0 -61.87525 1.04434 1.69362 -61.83616 338.97128
|
|
3145.0000 26 0 -62.08689 0.93366 1.67940 -61.96093 309.73729
|
|
3150.0000 26 0 -62.49521 0.70954 1.63508 -62.34991 266.21877
|
|
3155.0000 26 0 -62.33717 0.68357 1.62871 -62.40583 255.03696
|
|
3160.0000 26 0 -62.00008 1.04674 1.65211 -62.20043 281.08040
|
|
3165.0000 26 0 -61.69113 1.08766 1.70193 -61.76321 347.01941
|
|
3170.0000 26 0 -61.69524 1.14266 1.70137 -61.76809 336.46752
|
|
3175.0000 26 0 -61.90972 1.01273 1.68760 -61.88902 312.70113
|
|
3180.0000 26 0 -62.32130 0.60309 1.67806 -61.97267 312.20578
|
|
3185.0000 26 0 -61.99549 1.09070 1.63306 -62.36762 252.29858
|
|
3190.0000 26 0 -61.78899 1.24855 1.68256 -61.93322 324.80515
|
|
3195.0000 26 0 -61.85248 1.38450 1.69139 -61.85573 347.92595
|
|
3200.0000 26 0 -62.10994 0.92509 1.70095 -61.77183 351.63837
|
|
3205.0000 26 0 -61.74009 1.00110 1.68481 -61.91344 318.70244
|
|
3210.0000 26 0 -62.14878 1.00338 1.68830 -61.88285 345.12127
|
|
3215.0000 26 0 -62.06324 1.19915 1.66944 -62.04837 307.31907
|
|
3220.0000 26 0 -62.05505 0.97482 1.66957 -62.04719 305.70993
|
|
3225.0000 26 0 -61.89635 1.01455 1.67468 -62.00236 310.76196
|
|
3230.0000 26 0 -62.06610 1.12598 1.67632 -61.98794 317.02690
|
|
3235.0000 26 0 -61.92631 1.09902 1.68043 -61.95194 322.62061
|
|
3240.0000 26 0 -62.33963 0.78242 1.66418 -62.09455 307.58785
|
|
3245.0000 26 0 -61.93657 0.97875 1.66351 -62.10043 302.14063
|
|
3250.0000 26 0 -61.78947 1.17620 1.66733 -62.06687 303.31182
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.81030 1.90811 -0.36074
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3255.0000 27 0 -61.47012 1.37096 2.00006 -61.64947 360.60009
|
|
3260.0000 27 0 -63.02041 1.68098 1.94930 -62.10630 555.32821
|
|
3265.0000 27 0 -64.11224 1.21523 1.79181 -63.52369 416.68020
|
|
3270.0000 27 0 -64.20396 1.18630 1.71776 -64.19013 340.61034
|
|
3275.0000 27 0 -64.54628 1.00719 1.68080 -64.52283 318.32826
|
|
3280.0000 27 0 -64.72339 1.07656 1.67900 -64.53900 321.29266
|
|
3285.0000 27 0 -64.65534 0.72255 1.65958 -64.71374 289.78412
|
|
3290.0000 27 0 -64.55398 1.06838 1.66704 -64.64664 302.67835
|
|
3295.0000 27 0 -64.52469 0.96228 1.69586 -64.38722 334.86049
|
|
3300.0000 27 0 -64.53761 1.15395 1.67507 -64.57433 317.75723
|
|
3305.0000 27 0 -64.53370 1.19522 1.67103 -64.61074 314.12574
|
|
3310.0000 27 0 -64.36830 1.20959 1.68166 -64.51510 321.81426
|
|
3315.0000 27 0 -64.48393 1.12785 1.68759 -64.46171 331.23841
|
|
3320.0000 27 0 -64.31666 1.32258 1.71334 -64.22995 363.33840
|
|
3325.0000 27 0 -64.70070 0.98966 1.71596 -64.20640 364.81271
|
|
3330.0000 27 0 -64.89983 1.03829 1.65011 -64.79905 284.48390
|
|
3335.0000 27 0 -64.79733 0.85533 1.63272 -64.95551 258.55675
|
|
3340.0000 27 0 -64.98993 0.81875 1.63111 -64.97005 249.52783
|
|
3345.0000 27 0 -64.72653 1.12124 1.64681 -64.82875 280.42423
|
|
3350.0000 27 0 -64.74387 0.79584 1.65691 -64.73779 284.01556
|
|
3355.0000 27 0 -64.78853 0.83597 1.67660 -64.56059 309.74061
|
|
3360.0000 27 0 -64.50391 0.90974 1.67401 -64.58393 300.12292
|
|
3365.0000 27 0 -64.68587 1.11067 1.65297 -64.77324 278.24925
|
|
3370.0000 27 0 -64.78620 0.82663 1.65538 -64.75155 289.51109
|
|
3375.0000 27 0 -64.99335 1.02169 1.63097 -64.97127 257.70548
|
|
3380.0000 27 0 -64.58565 0.96652 1.64635 -64.83283 273.49832
|
|
3385.0000 27 0 -64.74249 0.92902 1.65794 -64.72858 289.21415
|
|
3390.0000 27 0 -64.45283 1.18939 1.67241 -64.59830 306.00728
|
|
3395.0000 27 0 -64.88308 0.80551 1.64879 -64.81085 273.87247
|
|
3400.0000 27 0 -64.30368 0.94287 1.68243 -64.50816 319.25116
|
|
3405.0000 27 0 -64.37451 1.12886 1.69824 -64.36587 332.10737
|
|
3410.0000 27 0 -64.72896 0.93932 1.67873 -64.54141 307.91256
|
|
3415.0000 27 0 -64.83567 0.70708 1.65248 -64.77770 269.56287
|
|
3420.0000 27 0 -64.74747 0.98445 1.66163 -64.69534 296.15650
|
|
3425.0000 27 0 -64.58901 1.10256 1.66450 -64.66949 299.59183
|
|
3430.0000 27 0 -64.60811 0.89864 1.66764 -64.64121 304.96758
|
|
3435.0000 27 0 -64.62006 1.14434 1.68022 -64.52798 313.53272
|
|
3440.0000 27 0 -64.19391 1.05729 1.66738 -64.64354 306.23215
|
|
3445.0000 27 0 -64.54652 1.12390 1.69982 -64.35159 342.97172
|
|
3450.0000 27 0 -64.58559 1.00777 1.67385 -64.58534 300.67082
|
|
3455.0000 27 0 -64.49387 1.23786 1.67494 -64.57551 309.01918
|
|
3460.0000 27 0 -64.67140 0.93485 1.67623 -64.56389 307.56147
|
|
3465.0000 27 0 -64.60242 1.02273 1.65986 -64.71130 297.78517
|
|
3470.0000 27 0 -64.80249 0.93252 1.65838 -64.72460 292.93719
|
|
3475.0000 27 0 -64.72131 0.84485 1.67532 -64.57216 304.37294
|
|
3480.0000 27 0 -64.98675 0.85841 1.65392 -64.76474 282.86602
|
|
3485.0000 27 0 -64.64771 1.00460 1.64444 -64.85002 276.07387
|
|
3490.0000 27 0 -64.99158 0.88158 1.65253 -64.77726 288.38345
|
|
3495.0000 27 0 -64.59361 0.85988 1.63532 -64.93216 255.85993
|
|
3500.0000 27 0 -64.67787 1.02648 1.65454 -64.75912 290.42389
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.03343 -2.19107 2.36154
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3505.0000 28 0 -64.59312 1.17660 1.95889 -64.53736 304.40836
|
|
3510.0000 28 0 -65.94955 1.68209 1.89081 -65.16509 516.86872
|
|
3515.0000 28 0 -66.24680 1.42141 1.78033 -66.18382 389.22865
|
|
3520.0000 28 0 -66.44665 1.48137 1.76434 -66.33121 372.33772
|
|
3525.0000 28 0 -66.35212 1.27091 1.76722 -66.30469 414.04170
|
|
3530.0000 28 0 -66.58651 1.22678 1.75771 -66.39239 393.83949
|
|
3535.0000 28 0 -66.44060 1.20432 1.73622 -66.59058 371.53223
|
|
3540.0000 28 0 -66.59915 1.18171 1.73093 -66.63930 358.81441
|
|
3545.0000 28 0 -66.97927 0.98073 1.71146 -66.81883 329.02232
|
|
3550.0000 28 0 -66.87573 1.34219 1.69005 -67.01627 312.75336
|
|
3555.0000 28 0 -66.53919 1.42255 1.73035 -66.64469 377.09273
|
|
3560.0000 28 0 -67.11210 1.18650 1.70345 -66.89273 352.40411
|
|
3565.0000 28 0 -67.58153 0.86675 1.64978 -67.38760 290.74858
|
|
3570.0000 28 0 -66.78489 1.40285 1.65992 -67.29411 305.41817
|
|
3575.0000 28 0 -67.01298 1.18050 1.69351 -66.98437 340.23791
|
|
3580.0000 28 0 -67.02548 1.25707 1.67266 -67.17660 329.67349
|
|
3585.0000 28 0 -66.87982 1.29401 1.69588 -66.96252 343.44494
|
|
3590.0000 28 0 -67.16974 0.91144 1.69346 -66.98485 335.60890
|
|
3595.0000 28 0 -67.57704 0.88014 1.64723 -67.41111 280.77885
|
|
3600.0000 28 0 -67.43964 1.06488 1.63827 -67.49376 270.24598
|
|
3605.0000 28 0 -67.48557 0.97374 1.65039 -67.38192 283.02669
|
|
3610.0000 28 0 -67.66944 0.99756 1.62170 -67.64651 254.42820
|
|
3615.0000 28 0 -66.99264 1.23282 1.66010 -67.29244 293.11032
|
|
3620.0000 28 0 -67.23004 1.05414 1.67623 -67.14369 311.86764
|
|
3625.0000 28 0 -67.03303 1.49368 1.67920 -67.11632 305.84021
|
|
3630.0000 28 0 -66.73516 1.11925 1.70252 -66.90131 337.71393
|
|
3635.0000 28 0 -66.88595 1.40977 1.69620 -66.95954 342.69774
|
|
3640.0000 28 0 -67.03677 0.97550 1.70235 -66.90288 359.09961
|
|
3645.0000 28 0 -67.41641 0.84200 1.65640 -67.32658 298.85223
|
|
3650.0000 28 0 -66.97489 1.19445 1.66857 -67.21433 313.53747
|
|
3655.0000 28 0 -67.31784 1.24568 1.65370 -67.35148 288.47169
|
|
3660.0000 28 0 -67.45874 0.75230 1.66703 -67.22850 299.72869
|
|
3665.0000 28 0 -67.15873 1.27915 1.65523 -67.33729 290.38202
|
|
3670.0000 28 0 -66.74615 1.10843 1.69729 -66.94952 351.91642
|
|
3675.0000 28 0 -67.07688 1.12912 1.71029 -66.82960 355.23912
|
|
3680.0000 28 0 -66.83909 1.19181 1.69459 -66.97441 338.69648
|
|
3685.0000 28 0 -67.22155 1.04691 1.70298 -66.89706 352.40920
|
|
3690.0000 28 0 -67.35641 1.12301 1.67138 -67.18841 313.49664
|
|
3695.0000 28 0 -67.28458 0.93691 1.64318 -67.44844 274.84491
|
|
3700.0000 28 0 -67.67786 0.83678 1.64020 -67.47590 267.78311
|
|
3705.0000 28 0 -67.16860 1.15308 1.65198 -67.36730 283.80435
|
|
3710.0000 28 0 -67.32132 1.02837 1.65949 -67.29809 300.52691
|
|
3715.0000 28 0 -67.17173 1.19391 1.66603 -67.23775 297.05123
|
|
3720.0000 28 0 -67.46978 0.80120 1.64506 -67.43110 275.78674
|
|
3725.0000 28 0 -67.35207 1.22564 1.65099 -67.37643 290.90159
|
|
3730.0000 28 0 -67.34284 1.00121 1.67185 -67.18408 317.53950
|
|
3735.0000 28 0 -67.18403 1.09787 1.67626 -67.14345 315.27353
|
|
3740.0000 28 0 -67.23422 0.86766 1.66068 -67.28711 301.33391
|
|
3745.0000 28 0 -67.16123 0.93786 1.66974 -67.20355 307.35114
|
|
3750.0000 28 0 -67.58213 1.03206 1.62688 -67.59875 259.39565
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.39620 -0.54068 0.00719
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3755.0000 29 0 -67.02147 2.54354 1.91971 -67.42963 289.83108
|
|
3760.0000 29 0 -68.49056 1.45228 1.88308 -67.77532 521.22032
|
|
3765.0000 29 0 -68.87988 1.08269 1.77444 -68.80080 399.51634
|
|
3770.0000 29 0 -69.25281 1.30269 1.75361 -68.99742 371.11673
|
|
3775.0000 29 0 -69.49994 1.13082 1.70841 -69.42412 329.34248
|
|
3780.0000 29 0 -69.43902 1.04417 1.68821 -69.61474 297.28008
|
|
3785.0000 29 0 -69.33583 1.26958 1.70460 -69.46008 315.83498
|
|
3790.0000 29 0 -69.47957 0.98701 1.69808 -69.52159 312.69851
|
|
3795.0000 29 0 -69.76539 1.02464 1.69409 -69.55931 317.31269
|
|
3800.0000 29 0 -69.75918 1.12150 1.66916 -69.79457 279.05422
|
|
3805.0000 29 0 -69.55918 0.79936 1.69111 -69.58741 300.87030
|
|
3810.0000 29 0 -69.42042 1.23798 1.72361 -69.28066 340.30376
|
|
3815.0000 29 0 -69.49028 0.97639 1.70014 -69.50216 307.86777
|
|
3820.0000 29 0 -69.01902 1.43301 1.73938 -69.13179 374.12267
|
|
3825.0000 29 0 -69.27366 1.29531 1.73600 -69.16366 369.60384
|
|
3830.0000 29 0 -69.34448 1.15044 1.73370 -69.18534 359.88549
|
|
3835.0000 29 0 -69.60164 1.03150 1.68978 -69.59995 309.11704
|
|
3840.0000 29 0 -69.50091 0.99010 1.70113 -69.49278 313.63932
|
|
3845.0000 29 0 -69.53241 1.14284 1.71299 -69.38083 322.81098
|
|
3850.0000 29 0 -69.51563 1.22265 1.71893 -69.32483 340.23731
|
|
3855.0000 29 0 -69.96154 0.93466 1.68207 -69.67269 287.62804
|
|
3860.0000 29 0 -69.46857 1.05067 1.65456 -69.93244 253.35364
|
|
3865.0000 29 0 -69.62947 1.32854 1.71511 -69.36085 334.48731
|
|
3870.0000 29 0 -69.45182 1.12619 1.69409 -69.55927 309.43262
|
|
3875.0000 29 0 -69.57932 1.16218 1.69018 -69.59617 305.06318
|
|
3880.0000 29 0 -69.49904 1.10814 1.69895 -69.51340 297.63022
|
|
3885.0000 29 0 -69.31281 1.47498 1.70221 -69.48264 325.46494
|
|
3890.0000 29 0 -69.12993 1.19489 1.73548 -69.16854 356.62462
|
|
3895.0000 29 0 -69.11466 1.47375 1.73571 -69.16636 369.34717
|
|
3900.0000 29 0 -69.32406 1.41429 1.70653 -69.44187 340.98672
|
|
3905.0000 29 0 -69.52219 1.15090 1.71457 -69.36591 345.68132
|
|
3910.0000 29 0 -69.51941 1.00666 1.68078 -69.68492 300.16799
|
|
3915.0000 29 0 -69.55890 1.27639 1.69135 -69.58517 319.44527
|
|
3920.0000 29 0 -69.32998 1.20365 1.70135 -69.49076 330.46689
|
|
3925.0000 29 0 -69.63542 1.09995 1.68376 -69.65682 312.55704
|
|
3930.0000 29 0 -69.74539 1.10881 1.70434 -69.46248 349.66552
|
|
3935.0000 29 0 -69.97496 0.99052 1.67561 -69.73370 301.86943
|
|
3940.0000 29 0 -69.62416 0.96231 1.66841 -69.80170 292.31194
|
|
3945.0000 29 0 -69.44883 1.48094 1.70642 -69.44287 339.07009
|
|
3950.0000 29 0 -69.51947 1.28569 1.71314 -69.37945 349.70131
|
|
3955.0000 29 0 -69.88005 1.08590 1.68125 -69.68051 308.13404
|
|
3960.0000 29 0 -69.78948 1.05196 1.68494 -69.64563 311.91429
|
|
3965.0000 29 0 -69.96681 0.93500 1.64912 -69.98376 279.98429
|
|
3970.0000 29 0 -69.46887 1.16632 1.68140 -69.67909 309.47786
|
|
3975.0000 29 0 -69.52112 1.36828 1.69754 -69.52670 345.07882
|
|
3980.0000 29 0 -69.16749 1.26846 1.70069 -69.49698 330.91389
|
|
3985.0000 29 0 -69.88685 1.01554 1.71126 -69.39719 345.58722
|
|
3990.0000 29 0 -69.97373 1.01522 1.66987 -69.78788 305.32366
|
|
3995.0000 29 0 -69.97556 0.93600 1.64813 -69.99307 269.09534
|
|
4000.0000 29 0 -70.02756 1.03263 1.67332 -69.75527 296.20083
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.09114 1.08284 -0.66568
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
4005.0000 30 0 -69.67159 2.28696 1.92390 -69.92498 315.71781
|
|
4010.0000 30 0 -71.61313 1.29566 1.84398 -70.69653 454.76110
|
|
4015.0000 30 0 -71.46021 1.32100 1.74309 -71.67069 341.87396
|
|
4020.0000 30 0 -72.06304 1.13127 1.73009 -71.79615 335.01679
|
|
4025.0000 30 0 -72.04090 1.24311 1.71043 -71.98594 313.75484
|
|
4030.0000 30 0 -71.97538 1.14120 1.72714 -71.82467 331.32450
|
|
4035.0000 30 0 -72.12452 1.31414 1.69977 -72.08888 308.01380
|
|
4040.0000 30 0 -72.48816 0.93611 1.67640 -72.31449 284.60562
|
|
4045.0000 30 0 -72.31295 1.06184 1.66854 -72.39045 284.97460
|
|
4050.0000 30 0 -72.58828 0.86992 1.67214 -72.35571 282.01848
|
|
4055.0000 30 0 -72.33904 1.21038 1.65945 -72.47819 269.93506
|
|
4060.0000 30 0 -72.66314 1.07271 1.64937 -72.57548 261.85593
|
|
4065.0000 30 0 -72.59655 0.93785 1.64304 -72.63658 246.74631
|
|
4070.0000 30 0 -72.12508 1.20551 1.66091 -72.46404 274.41685
|
|
4075.0000 30 0 -72.26474 0.92465 1.69640 -72.12140 302.66976
|
|
4080.0000 30 0 -72.23718 1.16145 1.69064 -72.17704 306.91680
|
|
4085.0000 30 0 -72.32703 1.10650 1.69357 -72.14872 307.64451
|
|
4090.0000 30 0 -72.26644 0.97364 1.69574 -72.12779 306.42477
|
|
4095.0000 30 0 -72.11314 1.12699 1.68558 -72.22586 300.33276
|
|
4100.0000 30 0 -72.45860 1.10458 1.68178 -72.26258 292.07762
|
|
4105.0000 30 0 -72.28751 1.03720 1.69602 -72.12510 313.10807
|
|
4110.0000 30 0 -72.21324 1.22138 1.69307 -72.15363 310.36812
|
|
4115.0000 30 0 -72.15437 1.31994 1.67787 -72.30038 294.76669
|
|
4120.0000 30 0 -71.68753 1.47118 1.71680 -71.92446 336.41964
|
|
4125.0000 30 0 -72.01727 0.93650 1.74061 -71.69461 359.61352
|
|
4130.0000 30 0 -72.19351 1.14036 1.71326 -71.95864 328.02257
|
|
4135.0000 30 0 -72.03577 1.20085 1.68840 -72.19872 282.31774
|
|
4140.0000 30 0 -71.85461 1.37303 1.72377 -71.85717 341.04493
|
|
4145.0000 30 0 -72.22934 1.35607 1.68817 -72.20087 293.13689
|
|
4150.0000 30 0 -72.55487 1.09324 1.66034 -72.46958 265.40290
|
|
4155.0000 30 0 -72.49678 1.00405 1.65866 -72.48578 261.48110
|
|
4160.0000 30 0 -72.64734 1.07732 1.64712 -72.59727 251.66640
|
|
4165.0000 30 0 -72.07670 1.06844 1.66117 -72.46156 274.61290
|
|
4170.0000 30 0 -72.32247 1.06790 1.71318 -71.95946 328.28143
|
|
4175.0000 30 0 -72.41500 1.01681 1.67393 -72.33837 290.22798
|
|
4180.0000 30 0 -72.36234 0.89056 1.67647 -72.31385 282.92003
|
|
4185.0000 30 0 -72.65385 1.10797 1.64950 -72.57425 252.26080
|
|
4190.0000 30 0 -72.23651 1.22737 1.67743 -72.30456 285.07265
|
|
4195.0000 30 0 -72.55898 0.97383 1.66235 -72.45016 271.65120
|
|
4200.0000 30 0 -72.79275 0.86517 1.64984 -72.57097 252.96963
|
|
4205.0000 30 0 -72.27356 1.19981 1.66112 -72.46204 271.52968
|
|
4210.0000 30 0 -72.51349 1.25852 1.69498 -72.13512 304.45527
|
|
4215.0000 30 0 -72.47709 0.99151 1.63753 -72.68979 244.07783
|
|
4220.0000 30 0 -72.54261 0.72597 1.67544 -72.32381 283.67690
|
|
4225.0000 30 0 -72.34221 1.12556 1.66780 -72.39752 275.96886
|
|
4230.0000 30 0 -71.89758 1.30034 1.69014 -72.18187 300.94709
|
|
4235.0000 30 0 -71.87553 1.35565 1.71721 -71.92048 344.35392
|
|
4240.0000 30 0 -72.26453 1.07802 1.69111 -72.17248 303.38865
|
|
4245.0000 30 0 -72.07071 1.23399 1.71552 -71.93688 331.79234
|
|
4250.0000 30 0 -71.71675 1.36608 1.72052 -71.88852 337.95028
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.51369 -0.94072 1.40189
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
4255.0000 31 0 -72.53991 1.74042 1.97123 -71.99738 327.24961
|
|
4260.0000 31 0 -74.12672 1.34816 1.82814 -73.40945 424.94998
|
|
4265.0000 31 0 -74.67149 1.27458 1.71781 -74.49817 291.52501
|
|
4270.0000 31 0 -74.72736 1.14045 1.68503 -74.82171 258.71016
|
|
4275.0000 31 0 -74.57576 1.19929 1.70593 -74.61538 278.22057
|
|
4280.0000 31 0 -74.76442 0.98418 1.71602 -74.51586 290.08766
|
|
4285.0000 31 0 -74.01275 1.28141 1.72845 -74.39314 308.06847
|
|
4290.0000 31 0 -74.16766 1.45546 1.76228 -74.05931 338.02602
|
|
4295.0000 31 0 -74.35680 1.12613 1.73090 -74.36897 316.08253
|
|
4300.0000 31 0 -74.52964 1.12363 1.73829 -74.29609 327.42952
|
|
4305.0000 31 0 -74.63723 1.17738 1.72483 -74.42894 315.07818
|
|
4310.0000 31 0 -74.64730 0.92557 1.67796 -74.89145 255.89353
|
|
4315.0000 31 0 -74.81012 1.06678 1.70937 -74.58151 296.67511
|
|
4320.0000 31 0 -73.77389 1.20263 1.73923 -74.28676 331.40196
|
|
4325.0000 31 0 -74.28374 1.59257 1.74064 -74.27285 348.05249
|
|
4330.0000 31 0 -74.53430 1.28348 1.70769 -74.59806 313.68474
|
|
4335.0000 31 0 -74.64930 1.21492 1.69606 -74.71278 307.12243
|
|
4340.0000 31 0 -74.77268 1.14319 1.70480 -74.62658 319.55934
|
|
4345.0000 31 0 -74.25947 1.35979 1.71389 -74.53690 316.69654
|
|
4350.0000 31 0 -74.28785 1.50165 1.75085 -74.17209 333.03593
|
|
4355.0000 31 0 -74.83240 1.17266 1.72132 -74.46359 319.75230
|
|
4360.0000 31 0 -74.72344 1.14778 1.70442 -74.63030 308.27599
|
|
4365.0000 31 0 -74.49042 1.34187 1.71146 -74.56085 330.13903
|
|
4370.0000 31 0 -74.98688 1.00783 1.68325 -74.83921 291.83395
|
|
4375.0000 31 0 -74.71413 1.21870 1.66833 -74.98645 272.91563
|
|
4380.0000 31 0 -74.07840 1.16292 1.74672 -74.21293 352.09198
|
|
4385.0000 31 0 -74.38967 1.15974 1.75086 -74.17205 352.18699
|
|
4390.0000 31 0 -74.17082 1.42399 1.72112 -74.46549 319.68831
|
|
4395.0000 31 0 -74.62564 1.16217 1.72918 -74.38601 342.53125
|
|
4400.0000 31 0 -74.99816 1.05162 1.68962 -74.77641 304.89158
|
|
4405.0000 31 0 -74.78850 1.15469 1.67609 -74.90991 265.46165
|
|
4410.0000 31 0 -74.50694 1.29863 1.70331 -74.64127 321.42352
|
|
4415.0000 31 0 -74.67403 1.23566 1.71161 -74.55932 322.14377
|
|
4420.0000 31 0 -74.46934 1.37853 1.71951 -74.48144 329.41922
|
|
4425.0000 31 0 -74.71357 1.27345 1.70382 -74.63625 324.25637
|
|
4430.0000 31 0 -74.54387 1.26633 1.70151 -74.65900 305.83454
|
|
4435.0000 31 0 -74.71690 1.13158 1.71718 -74.50445 318.22906
|
|
4440.0000 31 0 -74.80221 1.10514 1.69299 -74.74315 294.15900
|
|
4445.0000 31 0 -74.64011 1.11996 1.70814 -74.59359 317.00796
|
|
4450.0000 31 0 -74.63211 1.23527 1.71175 -74.55794 308.62586
|
|
4455.0000 31 0 -74.56561 1.11646 1.70883 -74.58677 301.61754
|
|
4460.0000 31 0 -74.63005 1.15400 1.71270 -74.54857 315.33660
|
|
4465.0000 31 0 -74.50190 1.34597 1.71101 -74.56532 317.70851
|
|
4470.0000 31 0 -74.79446 1.24813 1.71097 -74.56566 328.18940
|
|
4475.0000 31 0 -74.44528 1.32746 1.70405 -74.63397 317.77135
|
|
4480.0000 31 0 -74.55111 1.04351 1.73473 -74.33117 352.67806
|
|
4485.0000 31 0 -74.48361 1.50948 1.72568 -74.42047 333.32058
|
|
4490.0000 31 0 -74.36733 1.28208 1.70217 -74.65255 312.03766
|
|
4495.0000 31 0 -74.60536 1.19005 1.72557 -74.42161 343.81297
|
|
4500.0000 31 0 -74.95425 1.06661 1.68744 -74.79789 297.05192
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.38194 -0.60048 -0.42125
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
4505.0000 32 0 -74.31208 2.18164 1.95058 -74.73942 304.21217
|
|
4510.0000 32 0 -76.59961 1.70177 1.87503 -75.50084 484.42030
|
|
4515.0000 32 0 -76.94147 1.24840 1.72158 -77.04755 325.85097
|
|
4520.0000 32 0 -77.52990 1.14808 1.72877 -76.97510 344.45184
|
|
4525.0000 32 0 -77.64035 0.92482 1.67476 -77.51950 284.24081
|
|
4530.0000 32 0 -77.29964 1.28287 1.68453 -77.42105 293.17088
|
|
4535.0000 32 0 -77.12558 1.43327 1.70172 -77.24775 327.31829
|
|
4540.0000 32 0 -76.73513 1.56564 1.73038 -76.95883 349.59835
|
|
4545.0000 32 0 -77.57665 0.95597 1.72009 -77.06258 329.78797
|
|
4550.0000 32 0 -77.72419 0.96592 1.67123 -77.55501 275.39744
|
|
4555.0000 32 0 -77.35636 1.23999 1.66361 -77.63182 258.70233
|
|
4560.0000 32 0 -77.25727 1.12946 1.70123 -77.25269 308.35133
|
|
4565.0000 32 0 -77.01589 1.38084 1.72462 -77.01694 321.27696
|
|
4570.0000 32 0 -77.13006 1.22365 1.70767 -77.18775 318.11267
|
|
4575.0000 32 0 -77.06114 1.59701 1.70329 -77.23188 321.16899
|
|
4580.0000 32 0 -76.91534 1.34941 1.73948 -76.86714 366.11235
|
|
4585.0000 32 0 -77.09121 1.39787 1.71012 -77.16304 323.24644
|
|
4590.0000 32 0 -77.42916 0.99604 1.69478 -77.31765 314.96826
|
|
4595.0000 32 0 -77.51214 1.16479 1.66661 -77.60164 278.37192
|
|
4600.0000 32 0 -77.52716 1.11629 1.65886 -77.67977 272.35244
|
|
4605.0000 32 0 -77.43935 1.22169 1.67559 -77.51115 288.20149
|
|
4610.0000 32 0 -77.13866 1.32045 1.71734 -77.09034 334.30984
|
|
4615.0000 32 0 -77.66386 1.02306 1.68532 -77.41300 297.26932
|
|
4620.0000 32 0 -77.68525 0.97410 1.66922 -77.57532 283.30098
|
|
4625.0000 32 0 -77.21571 1.51850 1.68926 -77.37337 298.73625
|
|
4630.0000 32 0 -77.42320 1.18853 1.67707 -77.49624 289.71159
|
|
4635.0000 32 0 -77.12507 1.28878 1.69556 -77.30979 313.99616
|
|
4640.0000 32 0 -77.21193 1.37568 1.71473 -77.11655 339.17879
|
|
4645.0000 32 0 -77.29401 1.38990 1.68620 -77.40414 295.66202
|
|
4650.0000 32 0 -77.23163 1.17372 1.71302 -77.13380 311.33438
|
|
4655.0000 32 0 -77.20224 1.19366 1.71167 -77.14744 319.50811
|
|
4660.0000 32 0 -76.95519 1.50059 1.71745 -77.08919 327.96986
|
|
4665.0000 32 0 -77.13985 1.22080 1.71729 -77.09085 322.98268
|
|
4670.0000 32 0 -77.55201 1.18819 1.69758 -77.28947 320.94136
|
|
4675.0000 32 0 -77.31788 0.98507 1.67362 -77.53092 292.05169
|
|
4680.0000 32 0 -77.39793 1.01757 1.69272 -77.33843 317.82837
|
|
4685.0000 32 0 -78.04932 0.88736 1.65530 -77.71564 256.74471
|
|
4690.0000 32 0 -77.08130 1.34954 1.66812 -77.58637 278.45321
|
|
4695.0000 32 0 -77.42973 1.15306 1.69261 -77.33956 305.41779
|
|
4700.0000 32 0 -77.09072 1.32722 1.70042 -77.26083 307.98843
|
|
4705.0000 32 0 -77.54027 1.44072 1.70171 -77.24788 315.64888
|
|
4710.0000 32 0 -77.45415 1.04360 1.66302 -77.63779 280.05538
|
|
4715.0000 32 0 -77.60981 0.84846 1.67883 -77.47850 280.91073
|
|
4720.0000 32 0 -77.47894 1.19890 1.66112 -77.65700 265.85034
|
|
4725.0000 32 0 -76.90402 1.13688 1.70085 -77.25652 314.75390
|
|
4730.0000 32 0 -76.88855 1.51767 1.72664 -76.99660 354.42540
|
|
4735.0000 32 0 -77.42943 1.03608 1.71047 -77.15957 302.47721
|
|
4740.0000 32 0 -77.17464 1.18645 1.69772 -77.28801 307.04280
|
|
4745.0000 32 0 -76.92970 1.54231 1.71245 -77.13962 328.72338
|
|
4750.0000 32 0 -77.82013 1.07231 1.69268 -77.33887 307.21562
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.01078 1.41344 -1.47293
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
4755.0000 33 0 -77.40200 1.98586 1.91989 -77.59764 299.56676
|
|
4760.0000 33 0 -79.19781 1.39197 1.85750 -78.23958 458.20493
|
|
4765.0000 33 0 -79.34526 1.55066 1.75584 -79.28545 357.11782
|
|
4770.0000 33 0 -79.75131 1.27922 1.73247 -79.52587 321.31290
|
|
4775.0000 33 0 -79.83201 1.37402 1.69085 -79.95410 290.76936
|
|
4780.0000 33 0 -79.44899 1.47167 1.71549 -79.70053 322.81004
|
|
4785.0000 33 0 -79.54058 1.53917 1.74230 -79.42472 356.84419
|
|
4790.0000 33 0 -80.29493 0.98538 1.69078 -79.95478 298.89287
|
|
4795.0000 33 0 -80.33313 0.93885 1.65552 -80.31752 262.07353
|
|
4800.0000 33 0 -80.37527 1.04253 1.65850 -80.28694 264.55856
|
|
4805.0000 33 0 -80.01200 1.38508 1.65893 -80.28249 270.91026
|
|
4810.0000 33 0 -79.98274 1.30493 1.70676 -79.79043 318.70960
|
|
4815.0000 33 0 -80.06305 1.17851 1.67574 -80.10949 285.30857
|
|
4820.0000 33 0 -79.76591 1.43578 1.67623 -80.10451 290.36495
|
|
4825.0000 33 0 -79.92378 1.23263 1.71074 -79.74945 329.11729
|
|
4830.0000 33 0 -79.67069 1.18488 1.68444 -80.02005 292.73666
|
|
4835.0000 33 0 -79.97951 1.38212 1.69243 -79.93784 309.03783
|
|
4840.0000 33 0 -80.10518 1.11911 1.68069 -80.05864 290.61515
|
|
4845.0000 33 0 -79.86650 1.23102 1.69186 -79.94367 306.18167
|
|
4850.0000 33 0 -79.83700 1.40862 1.69832 -79.87719 315.77346
|
|
4855.0000 33 0 -79.72143 1.38871 1.71214 -79.73506 322.93884
|
|
4860.0000 33 0 -80.10288 1.46534 1.70089 -79.85073 316.67972
|
|
4865.0000 33 0 -79.68320 1.16611 1.71917 -79.66268 337.86144
|
|
4870.0000 33 0 -79.91961 1.37836 1.71467 -79.70903 330.02728
|
|
4875.0000 33 0 -80.15308 1.32441 1.68524 -80.01182 297.44571
|
|
4880.0000 33 0 -80.48922 1.10395 1.66625 -80.20717 279.13236
|
|
4885.0000 33 0 -80.27480 1.11936 1.66360 -80.23443 273.25866
|
|
4890.0000 33 0 -80.28807 1.00143 1.67945 -80.07139 288.56214
|
|
4895.0000 33 0 -80.17919 1.08108 1.68156 -80.04965 296.34408
|
|
4900.0000 33 0 -80.37261 1.14344 1.65230 -80.35067 261.13112
|
|
4905.0000 33 0 -80.11445 1.17296 1.67111 -80.15716 278.39303
|
|
4910.0000 33 0 -79.48131 1.47898 1.70593 -79.79897 316.31847
|
|
4915.0000 33 0 -80.08571 1.27345 1.70722 -79.78562 322.66580
|
|
4920.0000 33 0 -80.29268 1.28265 1.67316 -80.13603 289.29357
|
|
4925.0000 33 0 -80.34826 1.23242 1.64603 -80.41515 251.25021
|
|
4930.0000 33 0 -79.81885 1.30389 1.68656 -79.99822 304.92592
|
|
4935.0000 33 0 -79.46035 1.24495 1.70557 -79.80264 316.33343
|
|
4940.0000 33 0 -79.72548 1.60127 1.73544 -79.49536 359.95956
|
|
4945.0000 33 0 -79.82694 1.41869 1.69782 -79.88237 313.77707
|
|
4950.0000 33 0 -80.10902 1.01624 1.67103 -80.15793 274.70630
|
|
4955.0000 33 0 -79.93552 1.33515 1.68137 -80.05161 295.15096
|
|
4960.0000 33 0 -80.44280 0.82047 1.65729 -80.29930 254.95965
|
|
4965.0000 33 0 -80.24422 1.15327 1.66867 -80.18222 264.48776
|
|
4970.0000 33 0 -79.96295 1.31416 1.68200 -80.04515 282.31953
|
|
4975.0000 33 0 -80.10879 1.03730 1.66096 -80.26157 265.98010
|
|
4980.0000 33 0 -79.73610 1.53487 1.69099 -79.95258 294.83187
|
|
4985.0000 33 0 -79.60486 1.40994 1.70919 -79.76543 329.76307
|
|
4990.0000 33 0 -80.10372 1.44127 1.69235 -79.93864 299.82800
|
|
4995.0000 33 0 -79.91208 1.22084 1.69032 -79.95955 293.40319
|
|
5000.0000 33 0 -79.78571 1.19881 1.70185 -79.84089 316.40183
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.10868 0.21543 -0.23468
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
5005.0000 34 0 -79.87432 2.07640 1.95213 -79.81225 333.88436
|
|
5010.0000 34 0 -81.35473 2.06999 1.88465 -80.52043 488.12951
|
|
5015.0000 34 0 -82.10882 1.21013 1.75195 -81.91309 343.38095
|
|
5020.0000 34 0 -81.96656 1.39069 1.73702 -82.06985 326.60694
|
|
5025.0000 34 0 -81.49067 1.47367 1.77032 -81.72031 361.94261
|
|
5030.0000 34 0 -82.53672 1.34179 1.73036 -82.13968 305.76064
|
|
5035.0000 34 0 -82.44696 1.00356 1.69778 -82.48164 275.94344
|
|
5040.0000 34 0 -82.34141 1.12987 1.71398 -82.31164 295.07236
|
|
5045.0000 34 0 -82.19654 1.43209 1.73815 -82.05793 326.24235
|
|
5050.0000 34 0 -82.22675 1.25453 1.71599 -82.29056 306.10799
|
|
5055.0000 34 0 -82.33535 1.26127 1.72322 -82.21468 309.77196
|
|
5060.0000 34 0 -82.09995 1.33853 1.71422 -82.30911 312.38067
|
|
5065.0000 34 0 -81.90822 1.41184 1.74646 -81.97075 341.75294
|
|
5070.0000 34 0 -82.30276 1.59134 1.73635 -82.07684 337.28979
|
|
5075.0000 34 0 -82.60336 1.38084 1.72056 -82.24257 342.97127
|
|
5080.0000 34 0 -82.75920 1.18676 1.66507 -82.82490 275.78564
|
|
5085.0000 34 0 -83.08656 1.12856 1.64458 -83.03999 255.09034
|
|
5090.0000 34 0 -82.51949 1.29903 1.66992 -82.77402 289.22900
|
|
5095.0000 34 0 -81.86097 1.46298 1.71596 -82.29086 340.31282
|
|
5100.0000 34 0 -82.39915 1.51420 1.72889 -82.15518 345.03499
|
|
5105.0000 34 0 -82.74928 1.22454 1.68958 -82.56767 305.35552
|
|
5110.0000 34 0 -82.26930 1.48862 1.67753 -82.69419 293.75774
|
|
5115.0000 34 0 -82.52728 1.31320 1.70445 -82.41160 325.07868
|
|
5120.0000 34 0 -82.66570 1.32812 1.68893 -82.57452 301.97728
|
|
5125.0000 34 0 -82.21134 1.36332 1.71602 -82.29019 339.39481
|
|
5130.0000 34 0 -82.13167 1.41207 1.73248 -82.11747 353.74603
|
|
5135.0000 34 0 -82.14611 1.46537 1.72809 -82.16351 345.57612
|
|
5140.0000 34 0 -82.02441 1.64506 1.73420 -82.09945 361.11731
|
|
5145.0000 34 0 -82.44624 1.43120 1.72264 -82.22072 340.88421
|
|
5150.0000 34 0 -82.71855 1.24996 1.70214 -82.43587 324.94400
|
|
5155.0000 34 0 -82.81306 1.36279 1.67029 -82.77015 289.40108
|
|
5160.0000 34 0 -82.98281 1.06079 1.66453 -82.83058 293.44356
|
|
5165.0000 34 0 -82.66768 1.23885 1.65192 -82.96298 261.79469
|
|
5170.0000 34 0 -82.34172 1.39580 1.71647 -82.28546 337.03104
|
|
5175.0000 34 0 -82.43182 1.23061 1.72477 -82.19841 348.22572
|
|
5180.0000 34 0 -82.50750 1.18270 1.69019 -82.56129 302.56053
|
|
5185.0000 34 0 -82.30962 1.41836 1.72528 -82.19305 345.51459
|
|
5190.0000 34 0 -82.53121 1.31507 1.71117 -82.34116 336.43806
|
|
5195.0000 34 0 -82.50909 1.22378 1.68491 -82.61677 293.66584
|
|
5200.0000 34 0 -82.37206 1.41736 1.72042 -82.24409 342.34814
|
|
5205.0000 34 0 -82.45717 1.50546 1.70210 -82.43635 322.19146
|
|
5210.0000 34 0 -82.48021 1.16198 1.69763 -82.48319 320.90031
|
|
5215.0000 34 0 -82.72179 1.30349 1.70125 -82.44528 315.33440
|
|
5220.0000 34 0 -82.86758 1.07411 1.68009 -82.66727 299.66999
|
|
5225.0000 34 0 -82.57469 1.35166 1.69789 -82.48051 315.02654
|
|
5230.0000 34 0 -82.63606 1.25120 1.69664 -82.49363 318.33017
|
|
5235.0000 34 0 -82.08315 1.36375 1.70925 -82.36129 324.89296
|
|
5240.0000 34 0 -82.69989 1.43323 1.71972 -82.25143 340.32876
|
|
5245.0000 34 0 -82.61620 1.40437 1.67189 -82.75341 296.69285
|
|
5250.0000 34 0 -82.52836 1.33013 1.69811 -82.47818 323.09970
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 57.5612789 [s].
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main_MD> Deallocating global variables
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