23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13961.0350892859 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=5.690705127008064 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.69902091      -0.75330680       0.65287932
C      -23.86700000     -15.59000000     -25.01000000       0.54022160       0.53450759       2.35559299
C      -22.00600000     -15.99600000     -27.05600000      -0.00837973       1.27218157       0.31933751
N      -22.00900000     -14.81000000     -26.46800000      -0.50291940      -0.34870639      -0.02343831
N      -22.97400000     -16.87300000     -26.85700000      -0.57339954      -1.76724206      -1.26909466
N      -21.03500000     -16.32600000     -27.87900000       1.83030176      -0.47050530      -1.21950425
H      -23.65000000     -13.61700000     -25.89000000       0.06849366       0.32652106       0.12670392
H      -22.47300000     -13.98600000     -24.61600000      -0.10233027       0.49301737       0.10937452
H      -23.24100000     -16.45200000     -24.76000000      -0.01467466      -0.39767784      -1.07630033
H      -24.75600000     -15.73900000     -25.63000000      -0.11033169      -0.31861290       0.30138773
H      -21.30800000     -14.13600000     -26.74300000       0.10855604       0.19049848       0.00342126
H      -23.91000000     -16.51500000     -26.79400000      -0.22091234      -0.23467575       0.19009341
H      -22.88300000     -17.78900000     -27.27300000       0.01703936      -0.08269867      -0.25912284
H      -20.27200000     -15.69400000     -28.06100000       0.31374409      -0.01402229       0.04784428
H      -20.98400000     -17.25100000     -28.27500000       0.03445105      -0.04352040      -0.18461387
H      -24.16288000     -15.59000000     -23.95054000      -0.77852330       1.71978297      -0.03157711
C      -22.52196163     -10.66596984     -22.58440081       0.67844879       0.45513050       0.69215040
C      -23.75496163     -11.32196984     -23.10140081      -1.41995788       0.36313342       0.41516871
O      -23.59396163     -12.32196984     -23.84240081       0.39560261      -1.34439497      -0.95728857
O      -24.85896163     -10.80696984     -22.79340081      -0.21273266       0.08620314       0.02113320
H      -22.77396163      -9.97896984     -21.77140081       0.06436973       0.13775077       0.08472735
H      -22.12296163     -10.08296984     -23.41640081       0.46007946       0.12838107      -0.09540760
H      -21.78879163     -11.39985984     -22.21854081       0.13187423       0.06825543      -0.20346705
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.96607249 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=5.938169769300996 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.71626918      -0.62875277       0.74237584
C      -23.86700000     -15.59000000     -25.01000000       0.52146335       0.54145183       2.37445557
C      -22.00600000     -15.99600000     -27.05600000       0.00393734       1.11123760       0.32053830
N      -22.00900000     -14.81000000     -26.46800000      -0.49389956      -0.15183579       0.05331357
N      -22.97400000     -16.87300000     -26.85700000      -0.58367599      -1.76230288      -1.24239030
N      -21.03500000     -16.32600000     -27.87900000       1.82846171      -0.44531577      -1.21831345
H      -23.65000000     -13.61700000     -25.89000000       0.03729579       0.33371354       0.09958739
H      -22.47300000     -13.98600000     -24.61600000      -0.07541075       0.46959704       0.14304573
H      -23.24100000     -16.45200000     -24.76000000      -0.01656850      -0.38322802      -1.08039145
H      -24.75600000     -15.73900000     -25.63000000      -0.09568127      -0.31448025       0.29896098
H      -21.30800000     -14.13600000     -26.74300000       0.10666562       0.19232739      -0.00310737
H      -23.91000000     -16.51500000     -26.79400000      -0.24997072      -0.23959417       0.15674722
H      -22.88300000     -17.78900000     -27.27300000       0.01486768      -0.08399832      -0.26191257
H      -20.27200000     -15.69400000     -28.06100000       0.31981202      -0.00432644       0.03592510
H      -20.98400000     -17.25100000     -28.27500000       0.02957950      -0.03933131      -0.18534281
H      -24.16288000     -15.59000000     -23.95054000      -0.77958345       1.71121348      -0.02134425
C      -22.53898081     -10.46498492     -22.43670041       0.66644017       0.46625930       0.69552265
C      -23.77198081     -11.12098492     -22.95370041      -1.21986379       0.20100662       0.28916554
O      -23.61098081     -12.12098492     -23.69470041       0.36676191      -1.43014162      -1.03444633
O      -24.87598081     -10.60598492     -22.64570041      -0.30788599       0.11486968       0.04462620
H      -22.79098081      -9.77798492     -21.62370041       0.06685115       0.14662875       0.09341913
H      -22.13998081      -9.88198492     -23.26870041       0.45616763       0.12659108      -0.09362564
H      -21.80581081     -11.19887492     -22.07084041       0.12050533       0.06841100      -0.20680905
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.8603277197 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=6.1858383159671995 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.70547678      -0.58427283       0.76671805
C      -23.86700000     -15.59000000     -25.01000000       0.50693550       0.54781072       2.38910848
C      -22.00600000     -15.99600000     -27.05600000       0.02060908       0.97210181       0.32119482
N      -22.00900000     -14.81000000     -26.46800000      -0.48832579       0.00467286       0.11241690
N      -22.97400000     -16.87300000     -26.85700000      -0.59347735      -1.75953655      -1.21571875
N      -21.03500000     -16.32600000     -27.87900000       1.83002452      -0.42569276      -1.22144544
H      -23.65000000     -13.61700000     -25.89000000       0.01697074       0.32672377       0.06652661
H      -22.47300000     -13.98600000     -24.61600000      -0.04178485       0.42205364       0.14926218
H      -23.24100000     -16.45200000     -24.76000000      -0.01743056      -0.37181913      -1.08460068
H      -24.75600000     -15.73900000     -25.63000000      -0.08491410      -0.31186775       0.29600139
H      -21.30800000     -14.13600000     -26.74300000       0.10464933       0.19244052      -0.00945134
H      -23.91000000     -16.51500000     -26.79400000      -0.27822575      -0.24340234       0.12529564
H      -22.88300000     -17.78900000     -27.27300000       0.01291253      -0.08520727      -0.26480484
H      -20.27200000     -15.69400000     -28.06100000       0.32532711       0.00475613       0.02483899
H      -20.98400000     -17.25100000     -28.27500000       0.02564346      -0.03771626      -0.18724774
H      -24.16288000     -15.59000000     -23.95054000      -0.78078009       1.70101486      -0.01218748
C      -22.55600000     -10.26400000     -22.28900000       0.65505122       0.47353723       0.69573435
C      -23.78900000     -10.92000000     -22.80600000      -1.06277215       0.08294978       0.19952989
O      -23.62800000     -11.92000000     -23.54700000       0.30723446      -1.39073858      -1.01161090
O      -24.89300000     -10.40500000     -22.49800000      -0.38491795       0.13597450       0.06185559
H      -22.80800000      -9.57700000     -21.47600000       0.06827835       0.15314491       0.10013787
H      -22.15700000      -9.68100000     -23.12100000       0.45285394       0.12505242      -0.09226530
H      -21.82283000     -10.99789000     -21.92314000       0.11161512       0.06802031      -0.20928827
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.7507448301 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=6.433687211666039 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.68476151      -0.57599922       0.76274801
C      -23.86700000     -15.59000000     -25.01000000       0.49548813       0.55399478       2.40090980
C      -22.00600000     -15.99600000     -27.05600000       0.03752905       0.85183262       0.32181887
N      -22.00900000     -14.81000000     -26.46800000      -0.48521588       0.13398972       0.16123563
N      -22.97400000     -16.87300000     -26.85700000      -0.60253400      -1.75854863      -1.19052420
N      -21.03500000     -16.32600000     -27.87900000       1.83456967      -0.41031061      -1.22799791
H      -23.65000000     -13.61700000     -25.89000000       0.00228684       0.31623853       0.03643256
H      -22.47300000     -13.98600000     -24.61600000      -0.01218289       0.37379521       0.14584601
H      -23.24100000     -16.45200000     -24.76000000      -0.01777484      -0.36280174      -1.08865745
H      -24.75600000     -15.73900000     -25.63000000      -0.07682597      -0.31032845       0.29286134
H      -21.30800000     -14.13600000     -26.74300000       0.10226063       0.19134244      -0.01534518
H      -23.91000000     -16.51500000     -26.79400000      -0.30474037      -0.24637973       0.09631972
H      -22.88300000     -17.78900000     -27.27300000       0.01111682      -0.08590484      -0.26726353
H      -20.27200000     -15.69400000     -28.06100000       0.32974542       0.01252088       0.01483242
H      -20.98400000     -17.25100000     -28.27500000       0.02262799      -0.03694988      -0.18907464
H      -24.16288000     -15.59000000     -23.95054000      -0.78186517       1.69074235      -0.00420570
C      -22.57301919     -10.06301508     -22.14129959       0.64497964       0.47721485       0.69335910
C      -23.80601919     -10.71901508     -22.65829959      -0.93707216       0.00010578       0.13817158
O      -23.64501919     -11.71901508     -23.39929959       0.24524802      -1.31252213      -0.95695555
O      -24.91001919     -10.20401508     -22.35029959      -0.44663559       0.14899386       0.07242799
H      -22.82501919      -9.37601508     -21.32829959       0.06851378       0.15778750       0.10536343
H      -22.17401919      -9.48001508     -22.97329959       0.45024377       0.12384684      -0.09123206
H      -21.83984919     -10.79690508     -21.77543959       0.10499860       0.06733986      -0.21107026
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.6493933514 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=6.681696379133143 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.66195394      -0.58328058       0.74742585
C      -23.86700000     -15.59000000     -25.01000000       0.48640282       0.55997206       2.41067572
C      -22.00600000     -15.99600000     -27.05600000       0.05305687       0.74839629       0.32225233
N      -22.00900000     -14.81000000     -26.46800000      -0.48364856       0.24241464       0.20269700
N      -22.97400000     -16.87300000     -26.85700000      -0.61033992      -1.75857087      -1.16740477
N      -21.03500000     -16.32600000     -27.87900000       1.84059345      -0.39801217      -1.23603199
H      -23.65000000     -13.61700000     -25.89000000      -0.00921016       0.30621217       0.01130738
H      -22.47300000     -13.98600000     -24.61600000       0.01163295       0.33201812       0.14013720
H      -23.24100000     -16.45200000     -24.76000000      -0.01784286      -0.35569530      -1.09244773
H      -24.75600000     -15.73900000     -25.63000000      -0.07067116      -0.30952773       0.28969258
H      -21.30800000     -14.13600000     -26.74300000       0.09981870       0.18971171      -0.02069580
H      -23.91000000     -16.51500000     -26.79400000      -0.32916115      -0.24869515       0.07029520
H      -22.88300000     -17.78900000     -27.27300000       0.00946701      -0.08631773      -0.26930136
H      -20.27200000     -15.69400000     -28.06100000       0.33331702       0.01902783       0.00595183
H      -20.98400000     -17.25100000     -28.27500000       0.02038113      -0.03658373      -0.19064609
H      -24.16288000     -15.59000000     -23.95054000      -0.78278831       1.68110543       0.00266012
C      -22.59003837      -9.86203016     -21.99359919       0.63656811       0.47819749       0.68947325
C      -23.82303837     -10.51803016     -22.51059919      -0.83607798      -0.05719009       0.09676844
O      -23.66203837     -11.51803016     -23.25159919       0.18986082      -1.22938460      -0.89722547
O      -24.92703837     -10.00303016     -22.20259919      -0.49557835       0.15572437       0.07793578
H      -22.84203837      -9.17503016     -21.18059919       0.06784851       0.16096417       0.10933931
H      -22.19103837      -9.27903016     -22.82559919       0.44822726       0.12284057      -0.09041154
H      -21.85686837     -10.59592016     -21.62773919       0.10009773       0.06667311      -0.21244724
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.5595813796 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=6.929848617797843 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.64008304      -0.59620009       0.72920693
C      -23.86700000     -15.59000000     -25.01000000       0.47932023       0.56581458       2.41903695
C      -22.00600000     -15.99600000     -27.05600000       0.06668602       0.65841712       0.32269886
N      -22.00900000     -14.81000000     -26.46800000      -0.48235712       0.33513921       0.23830875
N      -22.97400000     -16.87300000     -26.85700000      -0.61660321      -1.75910056      -1.14626097
N      -21.03500000     -16.32600000     -27.87900000       1.84742471      -0.38787908      -1.24481239
H      -23.65000000     -13.61700000     -25.89000000      -0.01864106       0.29776901      -0.00906174
H      -22.47300000     -13.98600000     -24.61600000       0.02998949       0.29732975       0.13412940
H      -23.24100000     -16.45200000     -24.76000000      -0.01776794      -0.35001365      -1.09589830
H      -24.75600000     -15.73900000     -25.63000000      -0.06596081      -0.30931833       0.28642907
H      -21.30800000     -14.13600000     -26.74300000       0.09732741       0.18757829      -0.02535566
H      -23.91000000     -16.51500000     -26.79400000      -0.35184487      -0.25049123       0.04696045
H      -22.88300000     -17.78900000     -27.27300000       0.00794878      -0.08650499      -0.27095000
H      -20.27200000     -15.69400000     -28.06100000       0.33618957       0.02449654      -0.00196501
H      -20.98400000     -17.25100000     -28.27500000       0.01860219      -0.03637924      -0.19202150
H      -24.16288000     -15.59000000     -23.95054000      -0.78355704       1.67240161       0.00850732
C      -22.60705756      -9.66104525     -21.84589878       0.62949184       0.47750625       0.68479653
C      -23.84005756     -10.31704525     -22.36289878      -0.75317229      -0.09732489       0.06855334
O      -23.67905756     -11.31704525     -23.10389878       0.14236631      -1.15285980      -0.84167504
O      -24.94405756      -9.80204525     -22.05489878      -0.53502529       0.15838894       0.08023232
H      -22.85905756      -8.97404525     -21.03289878       0.06663558       0.16316133       0.11241672
H      -22.20805756      -9.07804525     -22.67789878       0.44665845       0.12197991      -0.08975935
H      -21.87388756     -10.39493525     -21.48003878       0.09637208       0.06608934      -0.21351668
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.481386365 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=7.17812909420908 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.62017865      -0.61009750       0.71230305
C      -23.86700000     -15.59000000     -25.01000000       0.47399619       0.57157018       2.42629536
C      -22.00600000     -15.99600000     -27.05600000       0.07823437       0.57906109       0.32309125
N      -22.00900000     -14.81000000     -26.46800000      -0.48028528       0.41602952       0.26923682
N      -22.97400000     -16.87300000     -26.85700000      -0.62115639      -1.75981053      -1.12676156
N      -21.03500000     -16.32600000     -27.87900000       1.85464139      -0.37919095      -1.25387685
H      -23.65000000     -13.61700000     -25.89000000      -0.02673980       0.29105364      -0.02547279
H      -22.47300000     -13.98600000     -24.61600000       0.04356398       0.26868861       0.12800013
H      -23.24100000     -16.45200000     -24.76000000      -0.01761369      -0.34546262      -1.09905935
H      -24.75600000     -15.73900000     -25.63000000      -0.06237400      -0.30959899       0.28305932
H      -21.30800000     -14.13600000     -26.74300000       0.09474106       0.18486830      -0.02925328
H      -23.91000000     -16.51500000     -26.79400000      -0.37321448      -0.25191997       0.02595313
H      -22.88300000     -17.78900000     -27.27300000       0.00654285      -0.08654616      -0.27225052
H      -20.27200000     -15.69400000     -28.06100000       0.33852216       0.02913080      -0.00909490
H      -20.98400000     -17.25100000     -28.27500000       0.01706885      -0.03630397      -0.19335016
H      -24.16288000     -15.59000000     -23.95054000      -0.78425421       1.66472578       0.01353677
C      -22.62407675      -9.46006033     -21.69819838       0.62353674       0.47574605       0.67979094
C      -23.85707675     -10.11606033     -22.21519837      -0.68421115      -0.12574346       0.04908345
O      -23.69607675     -11.11606033     -22.95619837       0.10254849      -1.08616333      -0.79300852
O      -24.96107675      -9.60106033     -21.90719838      -0.56734209       0.15844511       0.08051510
H      -22.87607675      -8.77306033     -20.88519838       0.06509633       0.16465624       0.11480690
H      -22.22507675      -8.87706033     -22.53019838       0.44539130       0.12122287      -0.08921919
H      -21.89090675     -10.19395033     -21.33233837       0.09348603       0.06563930      -0.21432509
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.4138280991 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=7.426524940834331 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.60222955      -0.62327841       0.69662702
C      -23.86700000     -15.59000000     -25.01000000       0.46981137       0.57696393       2.43272206
C      -22.00600000     -15.99600000     -27.05600000       0.08825387       0.50999638       0.32350356
N      -22.00900000     -14.81000000     -26.46800000      -0.47873745       0.48591354       0.29656668
N      -22.97400000     -16.87300000     -26.85700000      -0.62490013      -1.76071942      -1.10914518
N      -21.03500000     -16.32600000     -27.87900000       1.86185284      -0.37204672      -1.26264824
H      -23.65000000     -13.61700000     -25.89000000      -0.03379493       0.28589148      -0.03846988
H      -22.47300000     -13.98600000     -24.61600000       0.05380654       0.24584240       0.12287815
H      -23.24100000     -16.45200000     -24.76000000      -0.01748063      -0.34180168      -1.10196073
H      -24.75600000     -15.73900000     -25.63000000      -0.05949445      -0.31010511       0.27988215
H      -21.30800000     -14.13600000     -26.74300000       0.09233792       0.18226022      -0.03278756
H      -23.91000000     -16.51500000     -26.79400000      -0.39262716      -0.25301586       0.00723835
H      -22.88300000     -17.78900000     -27.27300000       0.00525947      -0.08653037      -0.27338994
H      -20.27200000     -15.69400000     -28.06100000       0.34046252       0.03311969      -0.01544643
H      -20.98400000     -17.25100000     -28.27500000       0.01582744      -0.03623806      -0.19451013
H      -24.16288000     -15.59000000     -23.95054000      -0.78480075       1.65803809       0.01791924
C      -22.64109593      -9.25907541     -21.55049797       0.61865057       0.47309260       0.67466794
C      -23.87409593      -9.91507541     -22.06749797      -0.62707783      -0.14472566       0.03663413
O      -23.71309593     -10.91507541     -22.80849797       0.06937417      -1.03056292      -0.75229081
O      -24.97809593      -9.40007541     -21.75949797      -0.59353357       0.15648274       0.07909394
H      -22.89309593      -8.57207541     -20.73749797       0.06337223       0.16555420       0.11664152
H      -22.24209593      -8.67607541     -22.38249797       0.44440124       0.12051808      -0.08875259
H      -21.90792593      -9.99296541     -21.18463797       0.09126629       0.06535088      -0.21497325
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.3555221732 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=7.675024962343216 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.58598204      -0.63537898       0.68129553
C      -23.86700000     -15.59000000     -25.01000000       0.46623023       0.58163875       2.43816496
C      -22.00600000     -15.99600000     -27.05600000       0.09755859       0.45064052       0.32445514
N      -22.00900000     -14.81000000     -26.46800000      -0.47897342       0.54555830       0.32110623
N      -22.97400000     -16.87300000     -26.85700000      -0.62869232      -1.76184832      -1.09366922
N      -21.03500000     -16.32600000     -27.87900000       1.86875150      -0.36653748      -1.27090824
H      -23.65000000     -13.61700000     -25.89000000      -0.03986340       0.28191972      -0.04859707
H      -22.47300000     -13.98600000     -24.61600000       0.06198432       0.22825553       0.11952419
H      -23.24100000     -16.45200000     -24.76000000      -0.01742389      -0.33887194      -1.10465863
H      -24.75600000     -15.73900000     -25.63000000      -0.05703351      -0.31062899       0.27713125
H      -21.30800000     -14.13600000     -26.74300000       0.09034559       0.18029627      -0.03637560
H      -23.91000000     -16.51500000     -26.79400000      -0.40965322      -0.25377779      -0.00928174
H      -22.88300000     -17.78900000     -27.27300000       0.00412883      -0.08646444      -0.27446931
H      -20.27200000     -15.69400000     -28.06100000       0.34208903       0.03667262      -0.02101609
H      -20.98400000     -17.25100000     -28.27500000       0.01490253      -0.03603347      -0.19533711
H      -24.16288000     -15.59000000     -23.95054000      -0.78517651       1.65227676       0.02186449
C      -22.65811512      -9.05809049     -21.40279756       0.61463604       0.46999669       0.66962347
C      -23.89111512      -9.71409049     -21.91979756      -0.57867033      -0.15631088       0.02986932
O      -23.73011512     -10.71409049     -22.66079756       0.04105244      -0.98548362      -0.71918575
O      -24.99511512      -9.19909049     -21.61179756      -0.61481587       0.15295411       0.07627671
H      -22.91011512      -8.37109049     -20.58979756       0.06150334       0.16607312       0.11807822
H      -22.25911512      -8.47509049     -22.23479756       0.44359667       0.11987176      -0.08837101
H      -21.92494512      -9.79198049     -21.03693756       0.08950541       0.06518177      -0.21551974
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.3049514433 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=7.923619347117433 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.57138678      -0.64639787       0.66621438
C      -23.86700000     -15.59000000     -25.01000000       0.46307460       0.58567496       2.44289863
C      -22.00600000     -15.99600000     -27.05600000       0.10647737       0.40001414       0.32584042
N      -22.00900000     -14.81000000     -26.46800000      -0.48105578       0.59579812       0.34296525
N      -22.97400000     -16.87300000     -26.85700000      -0.63248693      -1.76288834      -1.08027952
N      -21.03500000     -16.32600000     -27.87900000       1.87477776      -0.36233754      -1.27807537
H      -23.65000000     -13.61700000     -25.89000000      -0.04506127       0.27891177      -0.05644408
H      -22.47300000     -13.98600000     -24.61600000       0.06882184       0.21494426       0.11789997
H      -23.24100000     -16.45200000     -24.76000000      -0.01745173      -0.33652491      -1.10715766
H      -24.75600000     -15.73900000     -25.63000000      -0.05488625      -0.31110280       0.27482686
H      -21.30800000     -14.13600000     -26.74300000       0.08893635       0.17918301      -0.04005838
H      -23.91000000     -16.51500000     -26.79400000      -0.42438994      -0.25420285      -0.02367633
H      -22.88300000     -17.78900000     -27.27300000       0.00315301      -0.08648275      -0.27561592
H      -20.27200000     -15.69400000     -28.06100000       0.34360080       0.03998675      -0.02588091
H      -20.98400000     -17.25100000     -28.27500000       0.01420917      -0.03582350      -0.19596792
H      -24.16288000     -15.59000000     -23.95054000      -0.78538152       1.64736049       0.02548846
C      -22.67513431      -8.85710557     -21.25509716       0.61130087       0.46672057       0.66491409
C      -23.90813431      -9.51310557     -21.77209716      -0.53739031      -0.16288203       0.02684169
O      -23.74713431     -10.51310557     -22.51309716       0.01655816      -0.94912746      -0.69244703
O      -25.01213431      -8.99810557     -21.46409716      -0.63205298       0.14846400       0.07256879
H      -22.92713431      -8.17010557     -20.44209716       0.05966563       0.16633241       0.11920264
H      -22.27613431      -8.27410557     -22.08709716       0.44292695       0.11925481      -0.08803883
H      -21.94196431      -9.59099557     -20.88923716       0.08804098       0.06512478      -0.21601923
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.2606417846 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=8.172299487318071 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.55843067      -0.65628138       0.65167889
C      -23.86700000     -15.59000000     -25.01000000       0.46030499       0.58909421       2.44698443
C      -22.00600000     -15.99600000     -27.05600000       0.11512831       0.35646699       0.32772534
N      -22.00900000     -14.81000000     -26.46800000      -0.48454006       0.63830213       0.36238061
N      -22.97400000     -16.87300000     -26.85700000      -0.63622293      -1.76378992      -1.06871782
N      -21.03500000     -16.32600000     -27.87900000       1.87994711      -0.35916174      -1.28427551
H      -23.65000000     -13.61700000     -25.89000000      -0.04952912       0.27662451      -0.06255188
H      -22.47300000     -13.98600000     -24.61600000       0.07471526       0.20504050       0.11777345
H      -23.24100000     -16.45200000     -24.76000000      -0.01753986      -0.33463643      -1.10947963
H      -24.75600000     -15.73900000     -25.63000000      -0.05297433      -0.31154512       0.27285380
H      -21.30800000     -14.13600000     -26.74300000       0.08803113       0.17874660      -0.04381618
H      -23.91000000     -16.51500000     -26.79400000      -0.43722125      -0.25435837      -0.03627358
H      -22.88300000     -17.78900000     -27.27300000       0.00232740      -0.08657439      -0.27681572
H      -20.27200000     -15.69400000     -28.06100000       0.34502789       0.04312722      -0.03015474
H      -20.98400000     -17.25100000     -28.27500000       0.01367386      -0.03560975      -0.19643988
H      -24.16288000     -15.59000000     -23.95054000      -0.78545573       1.64317687       0.02880207
C      -22.69215350      -8.65612066     -21.10739675       0.60842442       0.46342708       0.66053496
C      -23.92515350      -9.31212066     -21.62439675      -0.50128231      -0.16607654       0.02628681
O      -23.76415350     -10.31212066     -22.36539675      -0.00515640      -0.91956843      -0.67069845
O      -25.02915350      -8.79712066     -21.31639675      -0.64628308       0.14338771       0.06833935
H      -22.94415350      -7.96912066     -20.29439675       0.05793303       0.16643937       0.12011776
H      -22.29315350      -8.07312066     -21.93939675       0.44235020       0.11866386      -0.08775864
H      -21.95898350      -9.39001066     -20.74153675       0.08677214       0.06510503      -0.21649541
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.2213962842 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=8.421057793623207 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.54693588      -0.66506306       0.63792631
C      -23.86700000     -15.59000000     -25.01000000       0.45785906       0.59203519       2.45053631
C      -22.00600000     -15.99600000     -27.05600000       0.12348087       0.31877257       0.32995114
N      -22.00900000     -14.81000000     -26.46800000      -0.48893428       0.67435420       0.37955969
N      -22.97400000     -16.87300000     -26.85700000      -0.63975809      -1.76448675      -1.05871776
N      -21.03500000     -16.32600000     -27.87900000       1.88424257      -0.35671815      -1.28951341
H      -23.65000000     -13.61700000     -25.89000000      -0.05334176       0.27478396      -0.06737561
H      -22.47300000     -13.98600000     -24.61600000       0.07986155       0.19760934       0.11863866
H      -23.24100000     -16.45200000     -24.76000000      -0.01767196      -0.33311125      -1.11162741
H      -24.75600000     -15.73900000     -25.63000000      -0.05129175      -0.31196296       0.27113235
H      -21.30800000     -14.13600000     -26.74300000       0.08755411       0.17886153      -0.04757566
H      -23.91000000     -16.51500000     -26.79400000      -0.44849779      -0.25431021      -0.04731553
H      -22.88300000     -17.78900000     -27.27300000       0.00163138      -0.08676074      -0.27806563
H      -20.27200000     -15.69400000     -28.06100000       0.34641564       0.04613908      -0.03392833
H      -20.98400000     -17.25100000     -28.27500000       0.01323905      -0.03544127      -0.19682850
H      -24.16288000     -15.59000000     -23.95054000      -0.78545213       1.63959371       0.03188073
C      -22.70917268      -8.45513574     -20.95969634       0.60587659       0.46026295       0.65651729
C      -23.94217268      -9.11113574     -21.47669634      -0.46922584      -0.16708173       0.02730668
O      -23.78117268     -10.11113574     -22.21769634      -0.02461664      -0.89517586      -0.65280536
O      -25.04617268      -8.59613574     -21.16869634      -0.65816630       0.13802219       0.06388094
H      -22.96117268      -7.76813574     -20.14669634       0.05630500       0.16645034       0.12087478
H      -22.31017268      -7.87213574     -21.79169634       0.44181528       0.11809898      -0.08750787
H      -21.97600268      -9.18902574     -20.59383634       0.08561133       0.06512794      -0.21694382
23
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13960.1863991973 label=CC chargeA=1 energyA=-7738.76386157005 chargeB=-1 energyB=-6220.47808514827 distance=8.66988752780838 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000      -0.53673052      -0.67296236       0.62511120
C      -23.86700000     -15.59000000     -25.01000000       0.45573037       0.59458549       2.45372114
C      -22.00600000     -15.99600000     -27.05600000       0.13150622       0.28573323       0.33249909
N      -22.00900000     -14.81000000     -26.46800000      -0.49382060       0.70531780       0.39474295
N      -22.97400000     -16.87300000     -26.85700000      -0.64301524      -1.76496214      -1.04997970
N      -21.03500000     -16.32600000     -27.87900000       1.88783692      -0.35480473      -1.29400868
H      -23.65000000     -13.61700000     -25.89000000      -0.05666182       0.27334560      -0.07121152
H      -22.47300000     -13.98600000     -24.61600000       0.08436408       0.19184761       0.12004352
H      -23.24100000     -16.45200000     -24.76000000      -0.01782941      -0.33184931      -1.11361488
H      -24.75600000     -15.73900000     -25.63000000      -0.04979994      -0.31235824       0.26958918
H      -21.30800000     -14.13600000     -26.74300000       0.08738034       0.17932953      -0.05124162
H      -23.91000000     -16.51500000     -26.79400000      -0.45855222      -0.25407636      -0.05707936
H      -22.88300000     -17.78900000     -27.27300000       0.00104698      -0.08699287      -0.27932095
H      -20.27200000     -15.69400000     -28.06100000       0.34775153       0.04902795      -0.03729019
H      -20.98400000     -17.25100000     -28.27500000       0.01286436      -0.03529542      -0.19714973
H      -24.16288000     -15.59000000     -23.95054000      -0.78538928       1.63653120       0.03470286
C      -22.72619187      -8.25415082     -20.81199594       0.60353015       0.45725253       0.65280571
C      -23.95919187      -8.91015082     -21.32899594      -0.44028562      -0.16657505       0.02939262
O      -23.79819187      -9.91015082     -22.06999594      -0.04229297      -0.87479017      -0.63794649
O      -25.06319187      -8.39515082     -21.02099594      -0.66827740       0.13253483       0.05933952
H      -22.97819187      -7.56715082     -19.99899594       0.05479071       0.16641521       0.12152328
H      -22.32719187      -7.67115082     -21.64399594       0.44131444       0.11756688      -0.08727917
H      -21.99302187      -8.98804082     -20.44613594       0.08453894       0.06517880      -0.21734877
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.2536467192 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.757384076215318 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.46704201      -0.03983473      -0.24562320
C      -22.00600000     -15.99600000     -27.05600000       1.66391618       0.22064471      -1.54156675
N      -21.03500000     -16.32600000     -27.87900000      -0.63664611       0.78933999      -0.41746617
N      -22.00900000     -14.81000000     -26.46800000      -0.92009781       0.71643666       0.85550961
N      -22.97400000     -16.87300000     -26.85700000      -1.49956884      -1.23795130       0.81955374
H      -20.27200000     -15.69400000     -28.06100000       0.86940879      -0.29312383       0.34150156
H      -20.98400000     -17.25100000     -28.27500000       0.52504776      -0.23739517       0.03455365
H      -21.30800000     -14.13600000     -26.74300000       0.21333428      -0.00007333       0.03900492
H      -23.91000000     -16.51500000     -26.79400000      -0.42832907      -0.05632656       0.18398620
H      -22.88300000     -17.78900000     -27.27300000       0.00720252      -0.06895854      -0.06978714
H      -23.65000000     -13.61700000     -25.89000000      -0.27183123       0.16800967      -0.05271055
H      -22.47300000     -13.98600000     -24.61600000      -0.04260650       0.04239585       0.25431125
H      -23.61928000     -15.24549000     -25.14423000       0.23811495       0.13020756      -0.04203499
C      -16.70261563     -18.18981609     -27.33383433       0.87620755      -0.80061141      -0.07577325
C      -17.78861563     -17.17981609     -27.26383433       0.21318894       0.85632542       0.25474292
O      -18.97661563     -17.54281609     -27.25883433      -2.27086765      -2.08638034      -0.28552868
O      -17.47461563     -15.99081609     -27.17283433       1.06630481       2.45378448      -0.04069842
H      -16.76661563     -18.73181609     -28.28083433       0.00556479      -0.23604465      -0.16393823
H      -16.85661563     -18.90781609     -26.52683433       0.08395533      -0.32973933       0.13463769
H      -15.69915563     -17.74717609     -27.24931433      -0.15934070       0.00929485       0.01732586
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.1677077876 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.006824184225634 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.43459402      -0.03173257      -0.22774235
C      -22.00600000     -15.99600000     -27.05600000       1.49835516       0.25958179      -1.29451915
N      -21.03500000     -16.32600000     -27.87900000      -0.18717521       0.52843518      -0.38081269
N      -22.00900000     -14.81000000     -26.46800000      -0.91183757       0.61930150       0.77731645
N      -22.97400000     -16.87300000     -26.85700000      -1.41850674      -1.15378383       0.75038878
H      -20.27200000     -15.69400000     -28.06100000       0.89823352      -0.29221301       0.29907890
H      -20.98400000     -17.25100000     -28.27500000       0.52133713      -0.25459785      -0.00899593
H      -21.30800000     -14.13600000     -26.74300000       0.21577552       0.01551702       0.03570694
H      -23.91000000     -16.51500000     -26.79400000      -0.43871202      -0.05582822       0.20362604
H      -22.88300000     -17.78900000     -27.27300000       0.00061863      -0.08455770      -0.07419726
H      -23.65000000     -13.61700000     -25.89000000      -0.26262378       0.16254165      -0.05603738
H      -22.47300000     -13.98600000     -24.61600000      -0.03637901       0.03977624       0.24647374
H      -23.61928000     -15.24549000     -25.14423000       0.23946776       0.13125252      -0.04208502
C      -16.47380781     -18.28640804     -27.36241716       0.87627377      -0.81692989      -0.07414438
C      -17.55980781     -17.27640804     -27.29241716       0.05112542       0.94756008       0.24418272
O      -18.74780781     -17.63940804     -27.28741716      -2.57880759      -1.90639979      -0.36739250
O      -17.24580781     -16.08740804     -27.20141716       1.16233982       2.45323382      -0.01960352
H      -16.53780781     -18.82840804     -28.30941716       0.00616419      -0.23738196      -0.16645320
H      -16.62780781     -19.00440804     -26.55541716       0.08651762      -0.33337084       0.13703914
H      -15.47034781     -17.84376804     -27.27789716      -0.15676063       0.00959585       0.01817065
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.0140684553 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.256317487073673 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.41158763      -0.02468405      -0.21547798
C      -22.00600000     -15.99600000     -27.05600000       1.35062895       0.28656367      -1.09642632
N      -21.03500000     -16.32600000     -27.87900000       0.10613625       0.37195257      -0.40298376
N      -22.00900000     -14.81000000     -26.46800000      -0.89997220       0.56344393       0.72730295
N      -22.97400000     -16.87300000     -26.85700000      -1.35266404      -1.10133591       0.70012725
H      -20.27200000     -15.69400000     -28.06100000       0.88088158      -0.26483479       0.24977420
H      -20.98400000     -17.25100000     -28.27500000       0.48237148      -0.25272983      -0.05354677
H      -21.30800000     -14.13600000     -26.74300000       0.21253444       0.03101796       0.03137098
H      -23.91000000     -16.51500000     -26.79400000      -0.46009605      -0.05154162       0.21301411
H      -22.88300000     -17.78900000     -27.27300000      -0.00807123      -0.09671485      -0.07872654
H      -23.65000000     -13.61700000     -25.89000000      -0.25621082       0.15799530      -0.05757257
H      -22.47300000     -13.98600000     -24.61600000      -0.03152778       0.03933612       0.24259566
H      -23.61928000     -15.24549000     -25.14423000       0.24017265       0.13179811      -0.04285599
C      -16.24500000     -18.38300000     -27.39100000       0.87427010      -0.82974543      -0.07750313
C      -17.33100000     -17.37300000     -27.32100000      -0.05515903       0.98217868       0.24061288
O      -18.51900000     -17.73600000     -27.31600000      -2.65661035      -1.83634477      -0.36663795
O      -17.01700000     -16.18400000     -27.23000000       1.22001474       2.45621565      -0.00269790
H      -16.30900000     -18.92500000     -28.33800000       0.00717407      -0.23836723      -0.16838877
H      -16.39900000     -19.10100000     -26.58400000       0.08827673      -0.33523638       0.13920060
H      -15.24154000     -17.94036000     -27.30648000      -0.15373712       0.01103285       0.01881904
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8432321992 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.505856757751566 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.39916149      -0.01775610      -0.21100499
C      -22.00600000     -15.99600000     -27.05600000       1.21187915       0.28761816      -0.90582456
N      -21.03500000     -16.32600000     -27.87900000       0.34247310       0.26248459      -0.47747201
N      -22.00900000     -14.81000000     -26.46800000      -0.88620730       0.55585509       0.70173161
N      -22.97400000     -16.87300000     -26.85700000      -1.29678044      -1.07783474       0.66445600
H      -20.27200000     -15.69400000     -28.06100000       0.83115590      -0.23044869       0.20069474
H      -20.98400000     -17.25100000     -28.27500000       0.43044640      -0.23523314      -0.08845599
H      -21.30800000     -14.13600000     -26.74300000       0.20135023       0.04548187       0.02640477
H      -23.91000000     -16.51500000     -26.79400000      -0.50312557      -0.04176843       0.21021251
H      -22.88300000     -17.78900000     -27.27300000      -0.01922541      -0.10311262      -0.08309552
H      -23.65000000     -13.61700000     -25.89000000      -0.25273296       0.15369223      -0.05628033
H      -22.47300000     -13.98600000     -24.61600000      -0.02768290       0.04167217       0.24354047
H      -23.61928000     -15.24549000     -25.14423000       0.23987710       0.13146855      -0.04487909
C      -16.01619219     -18.47959196     -27.41958284       0.86839836      -0.83356499      -0.08342671
C      -17.10219219     -17.46959196     -27.34958284      -0.10983998       0.92858483       0.23620820
O      -18.29019219     -17.83259196     -27.34458284      -2.61015343      -1.77460085      -0.33681106
O      -16.78819219     -16.28059196     -27.25858284       1.23294218       2.46681259       0.01294300
H      -16.08019219     -19.02159196     -28.36658284       0.00825872      -0.23771487      -0.16954308
H      -16.17019219     -19.19759196     -26.61258284       0.08918367      -0.33456246       0.14121553
H      -15.01273219     -18.03695196     -27.33506284      -0.14937828       0.01292680       0.01938652
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.6802966608 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.755436022115563 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.39585643      -0.01166427      -0.21145672
C      -22.00600000     -15.99600000     -27.05600000       1.08143934       0.27259669      -0.73119528
N      -21.03500000     -16.32600000     -27.87900000       0.54949599       0.17811848      -0.58285530
N      -22.00900000     -14.81000000     -26.46800000      -0.86892282       0.58540200       0.69671693
N      -22.97400000     -16.87300000     -26.85700000      -1.25394322      -1.07622043       0.64104568
H      -20.27200000     -15.69400000     -28.06100000       0.76691508      -0.19973567       0.15755589
H      -20.98400000     -17.25100000     -28.27500000       0.37995502      -0.21128882      -0.11200805
H      -21.30800000     -14.13600000     -26.74300000       0.18458223       0.05677178       0.02271150
H      -23.91000000     -16.51500000     -26.79400000      -0.55527662      -0.03120370       0.19863231
H      -22.88300000     -17.78900000     -27.27300000      -0.03142416      -0.10372944      -0.08477388
H      -23.65000000     -13.61700000     -25.89000000      -0.25157037       0.15013553      -0.05349515
H      -22.47300000     -13.98600000     -24.61600000      -0.02566511       0.04540745       0.24755385
H      -23.61928000     -15.24549000     -25.14423000       0.23889101       0.13049322      -0.04735936
C      -15.78738437     -18.57618391     -27.44816567       0.86382406      -0.82897871      -0.08976581
C      -16.87338437     -17.56618391     -27.37816567      -0.14106434       0.81436523       0.22889266
O      -18.06138437     -17.92918391     -27.37316567      -2.50953910      -1.70118986      -0.30090879
O      -16.55938437     -16.37718391     -27.28716567       1.22186878       2.48367929       0.02804914
H      -15.85138437     -19.11818391     -28.39516567       0.00888631      -0.23532718      -0.17000482
H      -15.94138437     -19.29418391     -26.64116567       0.08908399      -0.33153462       0.14289505
H      -14.78392437     -18.13354391     -27.36364567      -0.14339249       0.01390302       0.01977016
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5339723581 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.005050284242796 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.39689196      -0.00686499      -0.21320060
C      -22.00600000     -15.99600000     -27.05600000       0.96523630       0.25576767      -0.58668993
N      -21.03500000     -16.32600000     -27.87900000       0.72567633       0.11171094      -0.68853059
N      -22.00900000     -14.81000000     -26.46800000      -0.85011706       0.62809883       0.70282425
N      -22.97400000     -16.87300000     -26.85700000      -1.22368477      -1.08502279       0.62644191
H      -20.27200000     -15.69400000     -28.06100000       0.70342904      -0.17413269       0.12248202
H      -20.98400000     -17.25100000     -28.27500000       0.33607645      -0.18855338      -0.12800625
H      -21.30800000     -14.13600000     -26.74300000       0.16738239       0.06537495       0.02022106
H      -23.91000000     -16.51500000     -26.79400000      -0.60243318      -0.02280613       0.18450814
H      -22.88300000     -17.78900000     -27.27300000      -0.04277174      -0.10200798      -0.08437340
H      -23.65000000     -13.61700000     -25.89000000      -0.25150594       0.14750779      -0.05068322
H      -22.47300000     -13.98600000     -24.61600000      -0.02508880       0.04909797       0.25223791
H      -23.61928000     -15.24549000     -25.14423000       0.23781440       0.12943566      -0.04954432
C      -15.55857656     -18.67277587     -27.47674851       0.86192402      -0.82106256      -0.09545328
C      -16.64457656     -17.66277587     -27.40674851      -0.16282297       0.68844292       0.22099805
O      -17.83257656     -18.02577587     -27.40174851      -2.40075290      -1.62967567      -0.26849785
O      -16.33057656     -16.47377587     -27.31574851       1.20426760       2.50088031       0.04123542
H      -15.62257656     -19.21477587     -28.42374851       0.00911333      -0.23247144      -0.17018306
H      -15.71257656     -19.39077587     -26.66974851       0.08842270      -0.32780174       0.14422008
H      -14.55511656     -18.23013587     -27.39222851      -0.13705716       0.01408233       0.01999365
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.4055809716 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.254695358424409 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.39953935      -0.00299888      -0.21528385
C      -22.00600000     -15.99600000     -27.05600000       0.86458025       0.23955575      -0.46770449
N      -21.03500000     -16.32600000     -27.87900000       0.87395583       0.05815390      -0.78518880
N      -22.00900000     -14.81000000     -26.46800000      -0.83193864       0.67290016       0.71364403
N      -22.97400000     -16.87300000     -26.85700000      -1.20127527      -1.09772419       0.61723851
H      -20.27200000     -15.69400000     -28.06100000       0.64634932      -0.15310071       0.09442263
H      -20.98400000     -17.25100000     -28.27500000       0.29927973      -0.16844914      -0.13883028
H      -21.30800000     -14.13600000     -26.74300000       0.15156478       0.07225845       0.01835971
H      -23.91000000     -16.51500000     -26.79400000      -0.64372570      -0.01601356       0.17038524
H      -22.88300000     -17.78900000     -27.27300000      -0.05284621      -0.09958786      -0.08318201
H      -23.65000000     -13.61700000     -25.89000000      -0.25191530       0.14548234      -0.04810467
H      -22.47300000     -13.98600000     -24.61600000      -0.02518228       0.05250554       0.25688219
H      -23.61928000     -15.24549000     -25.14423000       0.23673788       0.12846061      -0.05142423
C      -15.32976875     -18.76936783     -27.50533135       0.86193304      -0.81204704      -0.10022343
C      -16.41576875     -17.75936783     -27.43533135      -0.17827399       0.56582351       0.21310211
O      -17.60376875     -18.12236783     -27.43033135      -2.29888822      -1.56195371      -0.24156360
O      -16.10176875     -16.57036783     -27.34433135       1.18448726       2.51650990       0.05224500
H      -15.39376875     -19.31136783     -28.45233135       0.00903563      -0.22953644      -0.17023660
H      -15.48376875     -19.48736783     -26.69833135       0.08749948      -0.32401895       0.14530842
H      -14.32630875     -18.32672783     -27.42081135      -0.13091695       0.01378031       0.02015411
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.2940038267 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.504367695780043 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.40220503       0.00038620      -0.21770373
C      -22.00600000     -15.99600000     -27.05600000       0.77965074       0.22295095      -0.36584244
N      -21.03500000     -16.32600000     -27.87900000       0.99772235       0.01382563      -0.87045310
N      -22.00900000     -14.81000000     -26.46800000      -0.81618073       0.71430208       0.72495303
N      -22.97400000     -16.87300000     -26.85700000      -1.18237162      -1.11049799       0.61065966
H      -20.27200000     -15.69400000     -28.06100000       0.59745735      -0.13525144       0.07154627
H      -20.98400000     -17.25100000     -28.27500000       0.26852095      -0.15060917      -0.14615601
H      -21.30800000     -14.13600000     -26.74300000       0.13776989       0.07835927       0.01640100
H      -23.91000000     -16.51500000     -26.79400000      -0.68142259      -0.00959743       0.15735459
H      -22.88300000     -17.78900000     -27.27300000      -0.06167584      -0.09725480      -0.08236416
H      -23.65000000     -13.61700000     -25.89000000      -0.25242442       0.14368223      -0.04564938
H      -22.47300000     -13.98600000     -24.61600000      -0.02519567       0.05573715       0.26132899
H      -23.61928000     -15.24549000     -25.14423000       0.23566621       0.12761077      -0.05315764
C      -15.10096094     -18.86595979     -27.53391418       0.86251015      -0.80275378      -0.10412090
C      -16.18696094     -17.85595979     -27.46391418      -0.18670198       0.45092710       0.20550798
O      -17.37496094     -18.21895979     -27.45891418      -2.20848540      -1.49759882      -0.21985699
O      -15.87296094     -16.66695979     -27.37291418       1.16291050       2.52960146       0.06125702
H      -15.16496094     -19.40795979     -28.48091418       0.00879190      -0.22668912      -0.17024868
H      -15.25496094     -19.58395979     -26.72691418       0.08649815      -0.32042983       0.14625022
H      -14.09750094     -18.42331979     -27.44939418      -0.12524497       0.01329954       0.02029427
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.197751642 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.754064280802951 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.40400951       0.00343135      -0.22054431
C      -22.00600000     -15.99600000     -27.05600000       0.71177254       0.20638074      -0.27691827
N      -21.03500000     -16.32600000     -27.87900000       1.10090951      -0.02364758      -0.94100700
N      -22.00900000     -14.81000000     -26.46800000      -0.80415099       0.74896781       0.73424430
N      -22.97400000     -16.87300000     -26.85700000      -1.16653463      -1.12206883       0.60551292
H      -20.27200000     -15.69400000     -28.06100000       0.55688604      -0.11860021       0.05224756
H      -20.98400000     -17.25100000     -28.27500000       0.24200218      -0.13489310      -0.15207903
H      -21.30800000     -14.13600000     -26.74300000       0.12652209       0.08460412       0.01365610
H      -23.91000000     -16.51500000     -26.79400000      -0.71513904      -0.00302406       0.14611771
H      -22.88300000     -17.78900000     -27.27300000      -0.06925562      -0.09568847      -0.08291832
H      -23.65000000     -13.61700000     -25.89000000      -0.25288266       0.14195932      -0.04323936
H      -22.47300000     -13.98600000     -24.61600000      -0.02476313       0.05876782       0.26535824
H      -23.61928000     -15.24549000     -25.14423000       0.23473242       0.12696447      -0.05478713
C      -14.87215312     -18.96255174     -27.56249702       0.86142660      -0.79509014      -0.10736012
C      -15.95815312     -17.95255174     -27.49249702      -0.18405997       0.35280421       0.19895104
O      -17.14615312     -18.31555174     -27.48749702      -2.13392745      -1.44075963      -0.20268495
O      -15.64415312     -16.76355174     -27.40149702       1.13882622       2.53854930       0.06817521
H      -14.93615312     -19.50455174     -28.50949702       0.00865789      -0.22438435      -0.17030191
H      -15.02615312     -19.68055174     -26.75549702       0.08574245      -0.31758612       0.14710002
H      -13.86869312     -18.51991174     -27.47797702      -0.12077395       0.01331335       0.02047731
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.1146266445 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.003782507908067 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.40518715       0.00610771      -0.22358198
C      -22.00600000     -15.99600000     -27.05600000       0.65800758       0.19074523      -0.19981885
N      -21.03500000     -16.32600000     -27.87900000       1.18781631      -0.05570305      -0.99875100
N      -22.00900000     -14.81000000     -26.46800000      -0.79513011       0.77778003       0.74180506
N      -22.97400000     -16.87300000     -26.85700000      -1.15393191      -1.13274083       0.60161844
H      -20.27200000     -15.69400000     -28.06100000       0.52329199      -0.10308997       0.03588731
H      -20.98400000     -17.25100000     -28.27500000       0.21903688      -0.12120639      -0.15717378
H      -21.30800000     -14.13600000     -26.74300000       0.11741457       0.09083881       0.01036549
H      -23.91000000     -16.51500000     -26.79400000      -0.74455621       0.00338389       0.13650909
H      -22.88300000     -17.78900000     -27.27300000      -0.07572741      -0.09473217      -0.08449395
H      -23.65000000     -13.61700000     -25.89000000      -0.25328384       0.14034423      -0.04091483
H      -22.47300000     -13.98600000     -24.61600000      -0.02404759       0.06154357       0.26895157
H      -23.61928000     -15.24549000     -25.14423000       0.23397468       0.12649261      -0.05627295
C      -14.64334531     -19.05914370     -27.59107986       0.85886853      -0.78934905      -0.11002960
C      -15.72934531     -18.04914370     -27.52107986      -0.17363782       0.27207620       0.19346736
O      -16.91734531     -18.41214370     -27.51607986      -2.07384912      -1.39217323      -0.18911137
O      -15.41534531     -16.86014370     -27.43007986       1.11415688       2.54394316       0.07337092
H      -14.70734531     -19.60114370     -28.53807986       0.00862741      -0.22259695      -0.17040025
H      -14.79734531     -19.77714370     -26.78407986       0.08523012      -0.31545791       0.14787677
H      -13.63988531     -18.61650370     -27.50655986      -0.11744807       0.01379411       0.02069656
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.0423757153 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.253520146110052 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.40594325       0.00843692      -0.22659869
C      -22.00600000     -15.99600000     -27.05600000       0.61499923       0.17645209      -0.13329925
N      -21.03500000     -16.32600000     -27.87900000       1.26124616      -0.08320451      -1.04635254
N      -22.00900000     -14.81000000     -26.46800000      -0.78830588       0.80187238       0.74814004
N      -22.97400000     -16.87300000     -26.85700000      -1.14395319      -1.14249604       0.59872877
H      -20.27200000     -15.69400000     -28.06100000       0.49564480      -0.08902593       0.02210883
H      -20.98400000     -17.25100000     -28.27500000       0.19932915      -0.10947395      -0.16155152
H      -21.30800000     -14.13600000     -26.74300000       0.10997363       0.09685930       0.00684815
H      -23.91000000     -16.51500000     -26.79400000      -0.77006938       0.00939249       0.12828739
H      -22.88300000     -17.78900000     -27.27300000      -0.08125841      -0.09416850      -0.08662819
H      -23.65000000     -13.61700000     -25.89000000      -0.25365325       0.13887875      -0.03874626
H      -22.47300000     -13.98600000     -24.61600000      -0.02321979       0.06407154       0.27214809
H      -23.61928000     -15.24549000     -25.14423000       0.23333309       0.12615880      -0.05760007
C      -14.41453750     -19.15573566     -27.61966269       0.85560410      -0.78500721      -0.11219418
C      -15.50053750     -18.14573566     -27.54966269      -0.15977293       0.20569993       0.18869983
O      -16.68853750     -18.50873566     -27.54466269      -2.02499867      -1.35087255      -0.17835032
O      -15.18653750     -16.95673566     -27.45866269       1.09063827       2.54677632       0.07734492
H      -14.47853750     -19.69773566     -28.56666269       0.00863049      -0.22111645      -0.17050005
H      -14.56853750     -19.87373566     -26.81266269       0.08487203      -0.31378060       0.14858018
H      -13.41107750     -18.71309566     -27.53514269      -0.11498270       0.01454722       0.02093488
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12891.9790977749 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.503275268555756 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.40638588       0.01046042      -0.22951060
C      -22.00600000     -15.99600000     -27.05600000       0.58032544       0.16343747      -0.07557086
N      -21.03500000     -16.32600000     -27.87900000       1.32345992      -0.10696109      -1.08600098
N      -22.00900000     -14.81000000     -26.46800000      -0.78316506       0.82206752       0.75347464
N      -22.97400000     -16.87300000     -26.85700000      -1.13586690      -1.15121262       0.59652640
H      -20.27200000     -15.69400000     -28.06100000       0.47301248      -0.07638548       0.01047380
H      -20.98400000     -17.25100000     -28.27500000       0.18247461      -0.09949056      -0.16529332
H      -21.30800000     -14.13600000     -26.74300000       0.10388532       0.10253966       0.00325707
H      -23.91000000     -16.51500000     -26.79400000      -0.79233772       0.01496042       0.12122890
H      -22.88300000     -17.78900000     -27.27300000      -0.08598903      -0.09388519      -0.08906118
H      -23.65000000     -13.61700000     -25.89000000      -0.25397198       0.13754339      -0.03674904
H      -22.47300000     -13.98600000     -24.61600000      -0.02232651       0.06636538       0.27498928
H      -23.61928000     -15.24549000     -25.14423000       0.23278647       0.12592457      -0.05879412
C      -14.18572968     -19.25232762     -27.64824553       0.85210772      -0.78165919      -0.11394346
C      -15.27172968     -18.24232762     -27.57824553      -0.14520282       0.15082281       0.18456141
O      -16.45972968     -18.60532762     -27.57324553      -1.98470925      -1.31552534      -0.16980311
O      -14.95772968     -17.05332762     -27.48724553       1.06904064       2.54781462       0.08042895
H      -14.24972968     -19.79432762     -28.59524553       0.00862223      -0.21982524      -0.17059389
H      -14.33972968     -19.97032762     -26.84124553       0.08459992      -0.31239507       0.14921124
H      -13.18226968     -18.80968762     -27.56372553      -0.11313136       0.01540350       0.02116887
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12891.9232148018 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.753046163349467 pbc="T T T"
C      -23.00700000     -14.39400000     -25.47600000       0.40654714       0.01223187      -0.23226766
C      -22.00600000     -15.99600000     -27.05600000       0.55221727       0.15157930      -0.02509914
N      -21.03500000     -16.32600000     -27.87900000       1.37621044      -0.12759814      -1.11925263
N      -22.00900000     -14.81000000     -26.46800000      -0.77940039       0.83891969       0.75790966
N      -22.97400000     -16.87300000     -26.85700000      -1.12913732      -1.15882431       0.59476385
H      -20.27200000     -15.69400000     -28.06100000       0.45438155      -0.06488567       0.00052484
H      -20.98400000     -17.25100000     -28.27500000       0.16795737      -0.09100135      -0.16852461
H      -21.30800000     -14.13600000     -26.74300000       0.09892791       0.10788269      -0.00032066
H      -23.91000000     -16.51500000     -26.79400000      -0.81193389       0.02012717       0.11517325
H      -22.88300000     -17.78900000     -27.27300000      -0.09003959      -0.09382681      -0.09166970
H      -23.65000000     -13.61700000     -25.89000000      -0.25423753       0.13631859      -0.03490068
H      -22.47300000     -13.98600000     -24.61600000      -0.02138898       0.06844753       0.27753199
H      -23.61928000     -15.24549000     -25.14423000       0.23230863       0.12576843      -0.05985997
C      -13.95692187     -19.34891957     -27.67682837       0.84864266      -0.77905687      -0.11534825
C      -15.04292187     -18.33891957     -27.60682837      -0.13077907       0.10486906       0.18094197
O      -16.23092187     -18.70191957     -27.60182837      -1.95098282      -1.28502217      -0.16294364
O      -14.72892187     -17.14991957     -27.51582837       1.04946204       2.54761573       0.08281733
H      -14.02092187     -19.89091957     -28.62382837       0.00859288      -0.21864627      -0.17066608
H      -14.11092187     -20.06691957     -26.86982837       0.08438080      -0.31120311       0.14978517
H      -12.95346187     -18.90627957     -27.59230837      -0.11172908       0.01630464       0.02140497
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.7854046654 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.169831093811181 pbc="T T T"
C       12.78700000      35.93500000       8.14300000       0.06990787      -0.17685370      -0.19036263
C       12.50200000      35.31700000       5.75900000       1.40153631      -1.42415412       0.49266099
N       13.33700000      34.30300000       5.87400000      -1.77378893       2.39057157      -1.89035931
N       12.22000000      36.09300000       6.79800000      -0.25583760       0.77562824       0.99548626
N       11.93800000      35.55500000       4.59100000      -1.15466944       0.81960625      -1.55275017
H       13.73100000      34.01500000       6.77000000       1.15708786      -1.28425261       1.45116420
H       13.57300000      33.74600000       5.07200000       0.06603431      -0.26617592      -0.12233835
H       11.60800000      36.88200000       6.64200000      -0.09461352      -0.01015467       0.01063562
H       11.31200000      36.33700000       4.47600000      -0.09418678       0.04881645      -0.25688032
H       12.19300000      35.00900000       3.78400000      -0.06203831       0.01366501      -0.12933965
H       12.75000000      36.88800000       8.67500000      -0.15758637       0.11788689      -0.06214826
H       13.83900000      35.65300000       8.06400000       0.15699889      -0.18360150       0.07973422
H       12.25752000      35.16852000       8.72794600       0.04646349       0.02598078      -0.07165629
C       13.40355816      31.21451667       8.58561965       0.20503098      -0.34846444      -0.05087109
C       14.31455816      32.43651667       8.49761965       0.75751356      -0.11434983       2.56531413
O       14.41755816      33.00851667       7.38861965       0.38171586      -0.25719196      -1.43453057
O       14.90855816      32.84051667       9.52061965      -0.28958907      -0.29080009       0.40282403
H       13.60955816      30.55151667       7.74161965      -0.03634911      -0.14276449      -0.22895696
H       12.36755816      31.54351667       8.49061965      -0.33471873       0.03289626       0.00997757
H       13.52358816      30.63377667       9.51207965       0.01108872       0.27371190      -0.01760341
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.8928427033 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.41568261761627 pbc="T T T"
C       12.78700000      35.93500000       8.14300000       0.06074110      -0.19442319      -0.14713490
C       12.50200000      35.31700000       5.75900000       1.17847026      -1.10377940       0.72902239
N       13.33700000      34.30300000       5.87400000      -0.76842058       1.24633289      -0.67847781
N       12.22000000      36.09300000       6.79800000      -0.20204879       0.67677610       0.91548796
N       11.93800000      35.55500000       4.59100000      -1.00467213       0.69524642      -1.46523217
H       13.73100000      34.01500000       6.77000000       1.00583324      -1.36000377       1.13805591
H       13.57300000      33.74600000       5.07200000       0.10037594      -0.32066066      -0.09165506
H       11.60800000      36.88200000       6.64200000      -0.10229299      -0.00487636       0.00392576
H       11.31200000      36.33700000       4.47600000      -0.07831889       0.04403933      -0.23509207
H       12.19300000      35.00900000       3.78400000      -0.07122643       0.00317275      -0.15550044
H       12.75000000      36.88800000       8.67500000      -0.15090405       0.11559264      -0.06939287
H       13.83900000      35.65300000       8.06400000       0.16814267      -0.17581282       0.08284082
H       12.25752000      35.16852000       8.72794600       0.04771037       0.02579786      -0.08258382
C       13.46977908      31.00525834       8.70530982       0.18028299      -0.38470245      -0.03477122
C       14.38077908      32.22725834       8.61730982       0.70160868       0.11206593       2.13237768
O       14.48377908      32.79925834       7.50830982      -0.49478014       0.78137643      -2.40075389
O       14.97477908      32.63125834       9.64030982      -0.20822175      -0.29923480       0.57983147
H       13.67577908      30.34225834       7.86130982      -0.03530167      -0.14412599      -0.22732823
H       12.43377908      31.33425834       8.61030982      -0.33303101       0.03091557       0.01436199
H       13.58980908      30.42451834       9.63176982       0.00605319       0.25630352      -0.00798147
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.7226339314 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.6619754095544765 pbc="T T T"
C       12.78700000      35.93500000       8.14300000       0.04831058      -0.20660842      -0.12353301
C       12.50200000      35.31700000       5.75900000       0.99753844      -0.86262700       0.85385801
N       13.33700000      34.30300000       5.87400000      -0.24744139       0.60854695      -0.10178887
N       12.22000000      36.09300000       6.79800000      -0.16079261       0.60643679       0.86471234
N       11.93800000      35.55500000       4.59100000      -0.89813542       0.61010616      -1.39475844
H       13.73100000      34.01500000       6.77000000       0.75855209      -1.16640088       0.82801878
H       13.57300000      33.74600000       5.07200000       0.11756340      -0.35443868      -0.08696340
H       11.60800000      36.88200000       6.64200000      -0.10884580       0.00034048       0.00022271
H       11.31200000      36.33700000       4.47600000      -0.07324854       0.04540823      -0.22279593
H       12.19300000      35.00900000       3.78400000      -0.07814894      -0.00484925      -0.17480180
H       12.75000000      36.88800000       8.67500000      -0.14383282       0.11186488      -0.07265111
H       13.83900000      35.65300000       8.06400000       0.17621416      -0.15728766       0.08517367
H       12.25752000      35.16852000       8.72794600       0.04465929       0.02640740      -0.08717925
C       13.53600000      30.79600000       8.82500000       0.15911221      -0.40897513      -0.02023662
C       14.44700000      32.01800000       8.73700000       0.66340735       0.25780530       1.81621061
O       14.55000000      32.59000000       7.62800000      -0.74693881       1.07046139      -2.67447860
O       15.04100000      32.42200000       9.76000000      -0.14318544      -0.30327619       0.71979599
H       13.74200000      30.13300000       7.98100000      -0.03421153      -0.14472515      -0.22633218
H       12.50000000      31.12500000       8.73000000      -0.33250326       0.02926547       0.01720684
H       13.65603000      30.21526000       9.75146000       0.00192705       0.24254528       0.00032025
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.4738142045 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.908643036894216 pbc="T T T"
C       12.78700000      35.93500000       8.14300000       0.03388287      -0.21565397      -0.11420084
C       12.50200000      35.31700000       5.75900000       0.85505530      -0.67261095       0.91105836
N       13.33700000      34.30300000       5.87400000       0.04675998       0.23215382       0.19300604
N       12.22000000      36.09300000       6.79800000      -0.12922847       0.55628259       0.83824206
N       11.93800000      35.55500000       4.59100000      -0.82125812       0.54971716      -1.33978547
H       13.73100000      34.01500000       6.77000000       0.53912770      -0.92620950       0.56757542
H       13.57300000      33.74600000       5.07200000       0.12493700      -0.37421211      -0.09633163
H       11.60800000      36.88200000       6.64200000      -0.11548088       0.00574833      -0.00175461
H       11.31200000      36.33700000       4.47600000      -0.07537974       0.05007156      -0.21523871
H       12.19300000      35.00900000       3.78400000      -0.08342180      -0.01182594      -0.18974212
H       12.75000000      36.88800000       8.67500000      -0.13735327       0.10777393      -0.07310087
H       13.83900000      35.65300000       8.06400000       0.18264087      -0.13507132       0.08546422
H       12.25752000      35.16852000       8.72794600       0.03907927       0.02807481      -0.08721817
C       13.60222092      30.58674166       8.94469018       0.14188322      -0.42478482      -0.00549583
C       14.51322092      31.80874166       8.85669018       0.62969373       0.34935027       1.55919906
O       14.61622092      32.38074166       7.74769018      -0.77800875       1.06699784      -2.66555079
O       15.10722092      32.21274166       9.87969018      -0.08654672      -0.30113701       0.83256988
H       13.80822092      29.92374166       8.10069018      -0.03263262      -0.14410327      -0.22543553
H       12.56622092      30.91574166       8.84969018      -0.33201714       0.02837143       0.01915216
H       13.72225092      30.00600166       9.87115018      -0.00173241       0.23106715       0.00758736
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.2236393787 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.155631685807265 pbc="T T T"
C       12.78700000      35.93500000       8.14300000       0.01668301      -0.22393470      -0.11742629
C       12.50200000      35.31700000       5.75900000       0.74579141      -0.50511208       0.92253707
N       13.33700000      34.30300000       5.87400000       0.23618893      -0.02064479       0.36418774
N       12.22000000      36.09300000       6.79800000      -0.10242486       0.51744745       0.83690392
N       11.93800000      35.55500000       4.59100000      -0.76036900       0.50189584      -1.29600466
H       13.73100000      34.01500000       6.77000000       0.36514194      -0.70734887       0.35925323
H       13.57300000      33.74600000       5.07200000       0.12579504      -0.38522412      -0.11450360
H       11.60800000      36.88200000       6.64200000      -0.12661511       0.01429431      -0.00449645
H       11.31200000      36.33700000       4.47600000      -0.08784592       0.06191251      -0.20863132
H       12.19300000      35.00900000       3.78400000      -0.08704686      -0.02204468      -0.20385405
H       12.75000000      36.88800000       8.67500000      -0.13224187       0.10444248      -0.07143746
H       13.83900000      35.65300000       8.06400000       0.18820004      -0.11258797       0.08338766
H       12.25752000      35.16852000       8.72794600       0.03250063       0.03106753      -0.08328690
C       13.66844184      30.37748333       9.06438035       0.12960861      -0.43187420       0.01186273
C       14.57944184      31.59948333       8.97638035       0.57947305       0.38982992       1.31532504
O       14.68244184      32.17148333       7.86738035      -0.72927298       0.96602282      -2.52910929
O       15.17344184      32.00348333       9.99938035      -0.02882387      -0.28631835       0.92392022
H       13.87444184      29.71448333       8.22038035      -0.02953631      -0.14122651      -0.22374509
H       12.63244184      30.70648333       8.96938035      -0.33003436       0.02857311       0.02095541
H       13.78847184      29.79674333       9.99084035      -0.00517153       0.22083030       0.01416210
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.9993584234 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.402897354813886 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.00110551      -0.23405947      -0.12964229
C       12.50200000      35.31700000       5.75900000       0.65678054      -0.34464517       0.90136182
N       13.33700000      34.30300000       5.87400000       0.36946528      -0.20847160       0.48022556
N       12.22000000      36.09300000       6.79800000      -0.06868728       0.47195187       0.85156904
N       11.93800000      35.55500000       4.59100000      -0.69884535       0.45481154      -1.24585979
H       13.73100000      34.01500000       6.77000000       0.23170432      -0.52518459       0.19760647
H       13.57300000      33.74600000       5.07200000       0.12182941      -0.39053286      -0.14101929
H       11.60800000      36.88200000       6.64200000      -0.14886182       0.03315851      -0.01272847
H       11.31200000      36.33700000       4.47600000      -0.11535635       0.09021345      -0.20007080
H       12.19300000      35.00900000       3.78400000      -0.08664618      -0.04163778      -0.22321209
H       12.75000000      36.88800000       8.67500000      -0.12927856       0.10307108      -0.06884708
H       13.83900000      35.65300000       8.06400000       0.19300536      -0.09151808       0.07965748
H       12.25752000      35.16852000       8.72794600       0.02568620       0.03536330      -0.07658480
C       13.73466276      30.16822499       9.18407053       0.12302743      -0.42925553       0.03199809
C       14.64566276      31.39022499       9.09607053       0.50381350       0.37970005       1.06697445
O       14.74866276      31.96222499       7.98707053      -0.65063382       0.84575121      -2.32923071
O       15.23966276      31.79422499      10.11907053       0.03274916      -0.25419942       0.99591658
H       13.94066276      29.50522499       8.34007053      -0.02438421      -0.13602586      -0.22115788
H       12.69866276      30.49722499       9.08907053      -0.32603593       0.02988371       0.02313221
H       13.85469276      29.58748499      10.11053053      -0.00822620       0.21162563       0.01991150
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8071395579 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.650403657431074 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.01510686      -0.24491575      -0.14383599
C       12.50200000      35.31700000       5.75900000       0.57584340      -0.20455484       0.86756718
N       13.33700000      34.30300000       5.87400000       0.46427009      -0.34516843       0.56204377
N       12.22000000      36.09300000       6.79800000      -0.02821288       0.41834707       0.86723767
N       11.93800000      35.55500000       4.59100000      -0.63793821       0.40838198      -1.18608153
H       13.73100000      34.01500000       6.77000000       0.13396526      -0.38235923       0.07992456
H       13.57300000      33.74600000       5.07200000       0.11619291      -0.39175091      -0.17160657
H       11.60800000      36.88200000       6.64200000      -0.17699770       0.06019238      -0.02519916
H       11.31200000      36.33700000       4.47600000      -0.14859979       0.12888783      -0.19093385
H       12.19300000      35.00900000       3.78400000      -0.08158943      -0.06624299      -0.24700627
H       12.75000000      36.88800000       8.67500000      -0.12799610       0.10325799      -0.06640284
H       13.83900000      35.65300000       8.06400000       0.19713997      -0.07325430       0.07588030
H       12.25752000      35.16852000       8.72794600       0.01870899       0.04001729      -0.06973249
C       13.80088368      29.95896666       9.30376071       0.11974623      -0.42069828       0.04913041
C       14.71188368      31.18096666       9.21576071       0.42471610       0.34219486       0.84932484
O       14.81488368      31.75296666       8.10676071      -0.57184392       0.73723429      -2.12913014
O       15.30588368      31.58496666      10.23876071       0.08883936      -0.21430102       1.04770599
H       14.00688368      29.29596666       8.45976071      -0.01897360      -0.13103354      -0.21881227
H       12.76488368      30.28796666       9.20876071      -0.32193338       0.03140562       0.02530873
H       13.92091368      29.37822666      10.23022071      -0.01023044       0.20435999       0.02461767
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.6447062465 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.898120314460774 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.02320110      -0.25204725      -0.15930411
C       12.50200000      35.31700000       5.75900000       0.48229462      -0.10616813       0.84040354
N       13.33700000      34.30300000       5.87400000       0.54583311      -0.44801227       0.61790001
N       12.22000000      36.09300000       6.79800000       0.01094197       0.37604280       0.88600319
N       11.93800000      35.55500000       4.59100000      -0.59235042       0.36809692      -1.13306466
H       13.73100000      34.01500000       6.77000000       0.06360007      -0.27200055      -0.00608961
H       13.57300000      33.74600000       5.07200000       0.11263493      -0.38788191      -0.20048945
H       11.60800000      36.88200000       6.64200000      -0.19986427       0.09009064      -0.03822269
H       11.31200000      36.33700000       4.47600000      -0.17331740       0.16719115      -0.18419056
H       12.19300000      35.00900000       3.78400000      -0.07144319      -0.08649894      -0.27156542
H       12.75000000      36.88800000       8.67500000      -0.12696300       0.10340387      -0.06441010
H       13.83900000      35.65300000       8.06400000       0.20060338      -0.05754684       0.07407749
H       12.25752000      35.16852000       8.72794600       0.01065406       0.04315474      -0.06422181
C       13.86710460      29.74970832       9.42345089       0.11777134      -0.40952196       0.06077980
C       14.77810460      30.97170832       9.33545089       0.35562779       0.29539817       0.67729419
O       14.88110460      31.54370832       8.22645089      -0.50419221       0.64590046      -1.95551209
O       15.37210460      31.37570832      10.35845089       0.13528377      -0.17414187       1.08239147
H       14.07310460      29.08670832       8.57945089      -0.01435867      -0.12742858      -0.21727410
H       12.83110460      30.07870832       9.32845089      -0.31860576       0.03271467       0.02716351
H       13.98713460      29.16896832      10.34991089      -0.01094903       0.19925490       0.02833139
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5086361853 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.146021878892945 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.02097832      -0.24773868      -0.18148748
C       12.50200000      35.31700000       5.75900000       0.32401811      -0.08982086       0.84512506
N       13.33700000      34.30300000       5.87400000       0.65173958      -0.53645624       0.65058430
N       12.22000000      36.09300000       6.79800000       0.04390051       0.37707711       0.92091203
N       11.93800000      35.55500000       4.59100000      -0.58353856       0.33964815      -1.11024945
H       13.73100000      34.01500000       6.77000000       0.01296828      -0.18347559      -0.07807125
H       13.57300000      33.74600000       5.07200000       0.11798761      -0.37379482      -0.22207755
H       11.60800000      36.88200000       6.64200000      -0.20315932       0.12206693      -0.04973922
H       11.31200000      36.33700000       4.47600000      -0.17068191       0.19778710      -0.18400926
H       12.19300000      35.00900000       3.78400000      -0.05162477      -0.09043743      -0.29539248
H       12.75000000      36.88800000       8.67500000      -0.12365439       0.10054478      -0.06321870
H       13.83900000      35.65300000       8.06400000       0.20300063      -0.04265622       0.07818092
H       12.25752000      35.16852000       8.72794600      -0.00158513       0.04069981      -0.06123205
C       13.93332552      29.54044998       9.54314106       0.11639007      -0.39702832       0.06679567
C       14.84432552      30.76244998       9.45514106       0.30064041       0.24798095       0.54666103
O       14.94732552      31.33444998       8.34614106      -0.45011430       0.56734370      -1.81131217
O       15.43832552      31.16644998      10.47814106       0.17176443      -0.13613153       1.10515943
H       14.13932552      28.87744998       8.69914106      -0.01064396      -0.12536323      -0.21650453
H       12.89732552      29.86944998       9.44814106      -0.31600325       0.03373764       0.02868921
H       14.05335552      28.95970998      10.46960106      -0.01042572       0.19601675       0.03118650
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.3948027872 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.39408684611913 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.01766446      -0.24085947      -0.20374689
C       12.50200000      35.31700000       5.75900000       0.17577043      -0.09422127       0.85492474
N       13.33700000      34.30300000       5.87400000       0.74776549      -0.61181756       0.67345688
N       12.22000000      36.09300000       6.79800000       0.06963267       0.39182226       0.95802618
N       11.93800000      35.55500000       4.59100000      -0.58566394       0.32001467      -1.10159433
H       13.73100000      34.01500000       6.77000000      -0.02387524      -0.11507083      -0.13452792
H       13.57300000      33.74600000       5.07200000       0.12523081      -0.35912616      -0.23945246
H       11.60800000      36.88200000       6.64200000      -0.20105148       0.14879688      -0.05829534
H       11.31200000      36.33700000       4.47600000      -0.16228509       0.22053214      -0.18543049
H       12.19300000      35.00900000       3.78400000      -0.03327904      -0.08969005      -0.31472613
H       12.75000000      36.88800000       8.67500000      -0.12027037       0.09744811      -0.06215271
H       13.83900000      35.65300000       8.06400000       0.20496836      -0.03010153       0.08284091
H       12.25752000      35.16852000       8.72794600      -0.01335833       0.03710148      -0.05867742
C       13.99954644      29.33119165       9.66283124       0.11509613      -0.38558817       0.06947516
C       14.91054644      30.55319165       9.57483124       0.25623692       0.20480479       0.45033307
O       15.01354644      31.12519165       8.46583124      -0.40653383       0.50541677      -1.69564060
O       15.50454644      30.95719165      10.59783124       0.20043383      -0.10394727       1.11809603
H       14.20554644      28.66819165       8.81883124      -0.00789997      -0.12410955      -0.21604063
H       12.96354644      29.66019165       9.56783124      -0.31387186       0.03452290       0.02976592
H       14.11957644      28.75045165      10.58929124      -0.00938103       0.19407186       0.03336602
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.29873128 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.642296918599837 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.01511531      -0.23429258      -0.22418866
C       12.50200000      35.31700000       5.75900000       0.05232253      -0.10101692       0.86230120
N       13.33700000      34.30300000       5.87400000       0.82835895      -0.67601277       0.69175862
N       12.22000000      36.09300000       6.79800000       0.09032688       0.40886258       0.99335003
N       11.93800000      35.55500000       4.59100000      -0.58995029       0.30563416      -1.09876551
H       13.73100000      34.01500000       6.77000000      -0.05151677      -0.06211267      -0.17837238
H       13.57300000      33.74600000       5.07200000       0.13180595      -0.34605157      -0.25420255
H       11.60800000      36.88200000       6.64200000      -0.19856134       0.17049287      -0.06492345
H       11.31200000      36.33700000       4.47600000      -0.15474007       0.23821547      -0.18671049
H       12.19300000      35.00900000       3.78400000      -0.01817799      -0.08836067      -0.33019172
H       12.75000000      36.88800000       8.67500000      -0.11753242       0.09491711      -0.06118806
H       13.83900000      35.65300000       8.06400000       0.20653406      -0.01980753       0.08675605
H       12.25752000      35.16852000       8.72794600      -0.02360296       0.03378243      -0.05622836
C       14.06576736      29.12193331       9.78252142       0.11408843      -0.37511540       0.07031475
C       14.97676736      30.34393331       9.69452142       0.21712748       0.16356892       0.37823636
O       15.07976736      30.91593331       8.58552142      -0.36984120       0.45838873      -1.60204618
O       15.57076736      30.74793331      10.71752142       0.22425524      -0.07600218       1.12419560
H       14.27176736      28.45893331       8.93852142      -0.00572715      -0.12327635      -0.21580468
H       13.02976736      29.45093331       9.68752142      -0.31202231       0.03526631       0.03053077
H       14.18579736      28.54119331      10.70898142      -0.00803171       0.19292006       0.03517866
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.2168235929 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.89063640189919 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.01335346      -0.22864111      -0.24214162
C       12.50200000      35.31700000       5.75900000      -0.04754046      -0.10608141       0.86640891
N       13.33700000      34.30300000       5.87400000       0.89365510      -0.72965672       0.70723282
N       12.22000000      36.09300000       6.79800000       0.10740139       0.42389479       1.02454679
N       11.93800000      35.55500000       4.59100000      -0.59354545       0.29462263      -1.09728289
H       13.73100000      34.01500000       6.77000000      -0.07240448      -0.02094746      -0.21204151
H       13.57300000      33.74600000       5.07200000       0.13741327      -0.33518642      -0.26741047
H       11.60800000      36.88200000       6.64200000      -0.19697119       0.18839070      -0.07013859
H       11.31200000      36.33700000       4.47600000      -0.14927784       0.25261478      -0.18762504
H       12.19300000      35.00900000       3.78400000      -0.00589482      -0.08770571      -0.34294042
H       12.75000000      36.88800000       8.67500000      -0.11541889       0.09306068      -0.06027720
H       13.83900000      35.65300000       8.06400000       0.20791333      -0.01149586       0.08984473
H       12.25752000      35.16852000       8.72794600      -0.03227005       0.03092612      -0.05387919
C       14.13198828      28.91267498       9.90221159       0.11332216      -0.36591438       0.07016476
C       15.04298828      30.13467497       9.81421159       0.18352516       0.12689287       0.32344314
O       15.14598828      30.70667497       8.70521159      -0.33925155       0.42221297      -1.52584073
O       15.63698828      30.53867497      10.83721159       0.24369936      -0.05251778       1.12581849
H       14.33798828      28.24967498       9.05821159      -0.00403013      -0.12266965      -0.21561322
H       13.09598828      29.24167497       9.80721159      -0.31032183       0.03591167       0.03110253
H       14.25201828      28.33193497      10.82867159      -0.00664962       0.19228930       0.03662870
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.1462454998 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.139091798074071 pbc="T T T"
C       12.78700000      35.93500000       8.14300000      -0.01212884      -0.22402504      -0.25760757
C       12.50200000      35.31700000       5.75900000      -0.12805809      -0.10875171       0.86762839
N       13.33700000      34.30300000       5.87400000       0.94578127      -0.77382602       0.72086420
N       12.22000000      36.09300000       6.79800000       0.12221456       0.43552016       1.05118074
N       11.93800000      35.55500000       4.59100000      -0.59547688       0.28575250      -1.09507374
H       13.73100000      34.01500000       6.77000000      -0.08837701       0.01149879      -0.23790529
H       13.57300000      33.74600000       5.07200000       0.14210402      -0.32656632      -0.27980034
H       11.60800000      36.88200000       6.64200000      -0.19663265       0.20359134      -0.07451880
H       11.31200000      36.33700000       4.47600000      -0.14606530       0.26507165      -0.18806708
H       12.19300000      35.00900000       3.78400000       0.00421805      -0.08812489      -0.35378877
H       12.75000000      36.88800000       8.67500000      -0.11389326       0.09185342      -0.05948652
H       13.83900000      35.65300000       8.06400000       0.20909560      -0.00480072       0.09218596
H       12.25752000      35.16852000       8.72794600      -0.03955012       0.02854896      -0.05172631
C       14.19820920      28.70341664      10.02190177       0.11280996      -0.35778359       0.06945968
C       15.10920920      29.92541664       9.93390177       0.15360337       0.09354648       0.28126945
O       15.21220920      30.49741664       8.82490177      -0.31296488       0.39452982      -1.46281826
O       15.70320920      30.32941664      10.95690177       0.25997992      -0.03240543       1.12437065
H       14.40420920      28.04041664       9.17790177      -0.00264994      -0.12214997      -0.21547680
H       13.16220920      29.03241664       9.92690177      -0.30873082       0.03654846       0.03151866
H       14.31823920      28.12267664      10.94836177      -0.00527896       0.19197213       0.03779176
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8843.17939441773 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=3.6724529766326075 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.40746773       0.29747564       0.47079174
N        7.96000000      -6.55600000      21.83900000      -0.57387493      -0.81380253       2.83617368
H        8.24600000      -6.67200000      20.86300000       0.90699854       0.67531803      -2.75174464
H        7.55700000      -5.63000000      21.88900000      -0.09993156       0.63338325      -0.13775987
H        7.23800000      -7.23200000      22.05200000      -0.47010459      -0.29670214       0.37623674
H        9.98100000      -6.18400000      22.28300000      -0.12104733       0.10119776      -0.17680947
H        9.39500000      -7.74000000      22.88700000      -0.20260583      -0.04307181      -0.07106855
H        8.91513100      -6.21360700      23.70924000      -0.00497881      -0.17568191      -0.08543737
C        7.98350924      -5.26600874      17.56955611      -0.26752230      -0.68147795      -0.56611454
C        8.54350924      -5.05900874      18.96355611       0.54464488       2.19622657       0.64249524
O        8.74450924      -6.08900874      19.65755611       0.07009357      -3.37059713      -0.32617580
O        8.83650924      -3.96200874      19.46955611      -0.41922618       1.42451488      -0.79628583
H        7.05450924      -5.82900874      17.69255611      -0.21970298      -0.25066759      -0.02057564
H        8.66750924      -5.94800874      17.05855611       0.12963246      -0.27327296      -0.10745433
H        7.75328024      -4.48120174      16.83397611       0.32015733       0.57715791       0.71372864
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8843.07650806844 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=3.9205187003526993 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.54812534       0.27540558       0.51544675
N        7.96000000      -6.55600000      21.83900000      -0.06067138      -0.54472055       1.47589351
H        8.24600000      -6.67200000      20.86300000       0.71357011       0.67446814      -2.48421272
H        7.55700000      -5.63000000      21.88900000      -0.13732947       0.67735084      -0.16143501
H        7.23800000      -7.23200000      22.05200000      -0.46440763      -0.32070373       0.24175500
H        9.98100000      -6.18400000      22.28300000      -0.11658090       0.09966175      -0.16086919
H        9.39500000      -7.74000000      22.88700000      -0.20533470      -0.03823069      -0.07816330
H        8.91513100      -6.21360700      23.70924000      -0.03626796      -0.17498244      -0.11527447
C        7.96475462      -5.18650437      17.33327806      -0.26812990      -0.69031791      -0.59508119
C        8.52475462      -4.97950437      18.72727806       0.59762984       1.95215844       0.93232784
O        8.72575462      -6.00950437      19.42127806      -0.39722459      -3.60342175       0.69265250
O        8.81775462      -3.88250437      19.23327806      -0.40216503       1.62861663      -0.82973478
H        7.03575462      -5.74950437      17.45627806      -0.21791878      -0.24585297      -0.01791503
H        8.64875462      -5.86850437      16.82227806       0.12939239      -0.27141376      -0.11302176
H        7.73452562      -4.40169737      16.59769806       0.31731266       0.58198241       0.69763185
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8842.78849688106 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=4.168815535073765 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.64774412       0.25668288       0.54941939
N        7.96000000      -6.55600000      21.83900000       0.18202216      -0.37980439       0.75844397
H        8.24600000      -6.67200000      20.86300000       0.51292151       0.53902424      -2.11029287
H        7.55700000      -5.63000000      21.88900000      -0.17907264       0.71311489      -0.16113871
H        7.23800000      -7.23200000      22.05200000      -0.47528399      -0.34206048       0.16039896
H        9.98100000      -6.18400000      22.28300000      -0.10860071       0.09824887      -0.14349252
H        9.39500000      -7.74000000      22.88700000      -0.20752633      -0.03556506      -0.08285730
H        8.91513100      -6.21360700      23.70924000      -0.05754685      -0.17336874      -0.13577409
C        7.94600000      -5.10700000      17.09700000      -0.27418356      -0.69440530      -0.61993680
C        8.50600000      -4.90000000      18.49100000       0.64604293       1.74010010       1.14954230
O        8.70700000      -5.93000000      19.18500000      -0.52588423      -3.59185276       0.94253094
O        8.79900000      -3.80300000      18.99700000      -0.38590898       1.79491832      -0.85688799
H        7.01700000      -5.67000000      17.22000000      -0.21740770      -0.24239732      -0.01562195
H        8.63000000      -5.78900000      16.58600000       0.12945317      -0.26916200      -0.11701609
H        7.71577100      -4.32219300      16.36142000       0.31323110       0.58652673       0.68268277
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8842.4565332665 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=4.417304501123408 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.72003425       0.24211448       0.57661482
N        7.96000000      -6.55600000      21.83900000       0.30455446      -0.28001401       0.36785462
H        8.24600000      -6.67200000      20.86300000       0.35992237       0.38534256      -1.75969783
H        7.55700000      -5.63000000      21.88900000      -0.22032949       0.74306367      -0.14609954
H        7.23800000      -7.23200000      22.05200000      -0.49477121      -0.36258151       0.11254981
H        9.98100000      -6.18400000      22.28300000      -0.09980091       0.09686244      -0.12695898
H        9.39500000      -7.74000000      22.88700000      -0.20932759      -0.03426544      -0.08612859
H        8.91513100      -6.21360700      23.70924000      -0.07205299      -0.17152876      -0.14993600
C        7.92724538      -5.02749563      16.86072194      -0.28329447      -0.69308950      -0.64266724
C        8.48724538      -4.82049563      18.25472194       0.68765089       1.53754768       1.31630832
O        8.68824538      -5.85049563      18.94872194      -0.54475303      -3.48465745       0.87958791
O        8.78024538      -3.72349563      18.76072194      -0.36940292       1.93626686      -0.87793532
H        6.99824538      -5.59049563      16.98372194      -0.21687147      -0.23941790      -0.01302497
H        8.61124538      -5.70949563      16.34972194       0.12982837      -0.26639370      -0.11911015
H        7.69701638      -4.24268863      16.12514194       0.30861374       0.59075057       0.66864312
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8842.13744870909 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=4.665954893108933 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.77549461       0.23142476       0.59885428
N        7.96000000      -6.55600000      21.83900000       0.37855809      -0.21657085       0.14426968
H        8.24600000      -6.67200000      20.86300000       0.25290152       0.24767983      -1.47168891
H        7.55700000      -5.63000000      21.88900000      -0.26059053       0.77137473      -0.12133384
H        7.23800000      -7.23200000      22.05200000      -0.52241703      -0.38716676       0.08604644
H        9.98100000      -6.18400000      22.28300000      -0.09167839       0.09512682      -0.11153279
H        9.39500000      -7.74000000      22.88700000      -0.21128831      -0.03423650      -0.08854748
H        8.91513100      -6.21360700      23.70924000      -0.08267146      -0.16960697      -0.15964246
C        7.90849076      -4.94799126      16.62444389      -0.29396286      -0.68311190      -0.66481105
C        8.46849076      -4.74099126      18.01844389       0.71623630       1.31116537       1.44129558
O        8.66949076      -5.77099126      18.71244389      -0.53109846      -3.32605451       0.70878563
O        8.76149076      -3.64399126      18.52444389      -0.34837868       2.06410203      -0.88924900
H        6.97949076      -5.51099126      16.74744389      -0.21519048      -0.23591940      -0.00887228
H        8.59249076      -5.62999126      16.11344389       0.13072098      -0.26252610      -0.11830781
H        7.67826176      -4.16318426      15.88886389       0.30336471       0.59431946       0.65473402
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8841.85170585896 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=4.914742227116861 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.82437430       0.22607920       0.61297675
N        7.96000000      -6.55600000      21.83900000       0.45851501      -0.16368776      -0.00439814
H        8.24600000      -6.67200000      20.86300000       0.17563529       0.12726944      -1.23604553
H        7.55700000      -5.63000000      21.88900000      -0.30517729       0.80712766      -0.08420595
H        7.23800000      -7.23200000      22.05200000      -0.57436453      -0.43533799       0.07856918
H        9.98100000      -6.18400000      22.28300000      -0.08482225       0.09219269      -0.09498728
H        9.39500000      -7.74000000      22.88700000      -0.21515732      -0.03708693      -0.09064185
H        8.91513100      -6.21360700      23.70924000      -0.09344173      -0.16669544      -0.16531000
C        7.88973614      -4.86848689      16.38816583      -0.30408848      -0.65071799      -0.68528607
C        8.44973614      -4.66148689      17.78216583       0.70486499       0.97606763       1.48930070
O        8.65073614      -5.69148689      18.47616583      -0.49807056      -3.06806079       0.51992508
O        8.74273614      -3.56448689      18.28816583      -0.30633267       2.18237148      -0.86557739
H        6.96073614      -5.43148689      16.51116583      -0.21075819      -0.22988312      -0.00022253
H        8.57373614      -5.55048689      15.87716583       0.13321911      -0.25552192      -0.11173140
H        7.65950714      -4.08367989      15.65258583       0.29560433       0.59588383       0.63763443
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8841.6098275333 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=5.1636466922846544 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.87825891       0.22390718       0.61768678
N        7.96000000      -6.55600000      21.83900000       0.59321339      -0.09997745      -0.14573967
H        8.24600000      -6.67200000      20.86300000       0.12104425       0.02693960      -1.01973371
H        7.55700000      -5.63000000      21.88900000      -0.35800741       0.86582123      -0.03085598
H        7.23800000      -7.23200000      22.05200000      -0.68388969      -0.54112307       0.11439831
H        9.98100000      -6.18400000      22.28300000      -0.08015467       0.08976506      -0.07752276
H        9.39500000      -7.74000000      22.88700000      -0.22378701      -0.04508525      -0.09188898
H        8.91513100      -6.21360700      23.70924000      -0.11026215      -0.16122666      -0.16624893
C        7.87098152      -4.78898252      16.15188778      -0.31050779      -0.63940539      -0.66950481
C        8.43098152      -4.58198252      17.54588778       0.66183417       0.77842571       1.34225243
O        8.63198152      -5.61198252      18.23988778      -0.44566668      -2.77309147       0.37421893
O        8.72398152      -3.48498252      18.05188778      -0.26063067       2.16045573      -0.77151558
H        6.94198152      -5.35198252      16.27488778      -0.21187272      -0.22679236       0.00197496
H        8.55498152      -5.47098252      15.64088778       0.13771604      -0.25258775      -0.11013374
H        7.64075252      -4.00417552      15.41630778       0.29271205       0.59397489       0.63261274
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8841.41457610454 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=5.412652146732347 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.92201804       0.21935019       0.62739256
N        7.96000000      -6.55600000      21.83900000       0.68941340      -0.06309745      -0.22989421
H        8.24600000      -6.67200000      20.86300000       0.09139508      -0.04888169      -0.87626260
H        7.55700000      -5.63000000      21.88900000      -0.40332886       0.92228456       0.01436725
H        7.23800000      -7.23200000      22.05200000      -0.76923102      -0.62306613       0.14501826
H        9.98100000      -6.18400000      22.28300000      -0.07663673       0.08857951      -0.06528276
H        9.39500000      -7.74000000      22.88700000      -0.23009505      -0.05074169      -0.09301661
H        8.91513100      -6.21360700      23.70924000      -0.12277075      -0.15677957      -0.16712058
C        7.85222690      -4.70947815      15.91560972      -0.31510743      -0.63508705      -0.64976259
C        8.41222690      -4.50247815      17.30960972       0.62143319       0.64943159       1.18822378
O        8.61322690      -5.53247815      18.00360972      -0.40221967      -2.53377437       0.26705063
O        8.70522690      -3.40547815      17.81560972      -0.22385026       2.11606646      -0.68332862
H        6.92322690      -5.27247815      16.03860972      -0.21388217      -0.22503540       0.00216490
H        8.53622690      -5.39147815      15.40460972       0.14162848      -0.25128073      -0.11018508
H        7.62199790      -3.92467115      15.18002972       0.29123374       0.59203178       0.63063567
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8841.25689226691 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=5.661745248606425 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.95542590       0.21370102       0.64013150
N        7.96000000      -6.55600000      21.83900000       0.75220813      -0.04497492      -0.27078171
H        8.24600000      -6.67200000      20.86300000       0.07718661      -0.10680136      -0.78896074
H        7.55700000      -5.63000000      21.88900000      -0.44048916       0.97127065       0.05025132
H        7.23800000      -7.23200000      22.05200000      -0.83010789      -0.68105479       0.16633331
H        9.98100000      -6.18400000      22.28300000      -0.07377726       0.08811779      -0.05723168
H        9.39500000      -7.74000000      22.88700000      -0.23421691      -0.05417766      -0.09400649
H        8.91513100      -6.21360700      23.70924000      -0.13114381      -0.15368544      -0.16822250
C        7.83347228      -4.62997378      15.67933167      -0.31813130      -0.62876149      -0.63338286
C        8.39347228      -4.42297378      17.07333167       0.58105721       0.53509716       1.05383528
O        8.59447228      -5.45297378      17.76733167      -0.36604656      -2.33300249       0.18893382
O        8.68647228      -3.32597378      17.57933167      -0.19134877       2.07724439      -0.60846830
H        6.90447228      -5.19297378      15.80233167      -0.21511829      -0.22335202       0.00291625
H        8.51747228      -5.31197378      15.16833167       0.14492105      -0.24997186      -0.10968661
H        7.60324328      -3.84516678      14.94375167       0.28958106       0.59035103       0.62833941
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8841.12862125546 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=5.910914934526397 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.98039135       0.20784383       0.65378493
N        7.96000000      -6.55600000      21.83900000       0.79252864      -0.03760861      -0.28410172
H        8.24600000      -6.67200000      20.86300000       0.07220453      -0.15129169      -0.73974234
H        7.55700000      -5.63000000      21.88900000      -0.47041804       1.01227401       0.07797136
H        7.23800000      -7.23200000      22.05200000      -0.87357192      -0.72203922       0.18096794
H        9.98100000      -6.18400000      22.28300000      -0.07134261       0.08815780      -0.05214669
H        9.39500000      -7.74000000      22.88700000      -0.23679433      -0.05608811      -0.09474408
H        8.91513100      -6.21360700      23.70924000      -0.13655288      -0.15170370      -0.16939514
C        7.81471766      -4.55046941      15.44305361      -0.31991754      -0.62066830      -0.62068308
C        8.37471766      -4.34346941      16.83705361       0.54176178       0.43202167       0.94036629
O        8.57571766      -5.37346941      17.53105361      -0.33544519      -2.16463188       0.13284808
O        8.66771766      -3.24646941      17.34305361      -0.16267374       2.04497903      -0.54668903
H        6.88571766      -5.11346941      15.56605361      -0.21561421      -0.22163280       0.00434242
H        8.49871766      -5.23246941      14.93205361       0.14765766      -0.24852546      -0.10857215
H        7.58448866      -3.76566241      14.70747361       0.28778648       0.58891342       0.62579320
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8841.0230520496 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=6.160151893959503 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       0.99880688       0.20228146       0.66702899
N        7.96000000      -6.55600000      21.83900000       0.81818717      -0.03614648      -0.28081085
H        8.24600000      -6.67200000      20.86300000       0.07257315      -0.18551308      -0.71544014
H        7.55700000      -5.63000000      21.88900000      -0.49434497       1.04597750       0.09905022
H        7.23800000      -7.23200000      22.05200000      -0.90496499      -0.75132394       0.19113609
H        9.98100000      -6.18400000      22.28300000      -0.06926411       0.08845546      -0.04905032
H        9.39500000      -7.74000000      22.88700000      -0.23833029      -0.05701763      -0.09523325
H        8.91513100      -6.21360700      23.70924000      -0.13992636      -0.15052965      -0.17053214
C        7.79596304      -4.47096504      15.20677556      -0.32087668      -0.61165770      -0.61125505
C        8.35596304      -4.26396504      16.60077556       0.50465262       0.33998271       0.84611657
O        8.55696304      -5.29396504      17.29477556      -0.30923199      -2.02371960       0.09305910
O        8.64896304      -3.16696504      17.10677556      -0.13761568       2.01837523      -0.49657092
H        6.86696304      -5.03396504      15.32977556      -0.21556359      -0.21990432       0.00631511
H        8.47996304      -5.15296504      14.69577556       0.14992580      -0.24696666      -0.10701752
H        7.56573404      -3.68615804      14.47119556       0.28597303       0.58770670       0.62320408
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8840.93510219809 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=6.409448296386224 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       1.01236474       0.19722218       0.67922393
N        7.96000000      -6.55600000      21.83900000       0.83444611      -0.03786511      -0.26808493
H        8.24600000      -6.67200000      20.86300000       0.07585743      -0.21216835      -0.70676198
H        7.55700000      -5.63000000      21.88900000      -0.51346972       1.07363216       0.11505371
H        7.23800000      -7.23200000      22.05200000      -0.92801907      -0.77246748       0.19825712
H        9.98100000      -6.18400000      22.28300000      -0.06746238       0.08885868      -0.04721492
H        9.39500000      -7.74000000      22.88700000      -0.23918014      -0.05736288      -0.09549417
H        8.91513100      -6.21360700      23.70924000      -0.14195225      -0.14989289      -0.17154052
C        7.77720842      -4.39146067      14.97049750      -0.32123871      -0.60258101      -0.60435810
C        8.33720842      -4.18446067      16.36449750       0.47034456       0.25943928       0.76786903
O        8.53820842      -5.21446067      17.05849750      -0.28669362      -1.90584957       0.06486696
O        8.63020842      -3.08746067      16.87049750      -0.11600802       1.99597804      -0.45604424
H        6.84820842      -4.95446067      15.09349750      -0.21514474      -0.21821635       0.00864446
H        8.46120842      -5.07346067      14.45949750       0.15185670      -0.24540766      -0.10520761
H        7.54697942      -3.60665367      14.23491750       0.28429911       0.58668098       0.62079125
15
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-8840.86093540257 label=CC chargeA=1 energyA=-2617.69985845671 chargeB=-1 energyB=-6220.46984312555 distance=6.658797447914187 pbc="T T T"
C        9.12400000      -6.69000000      22.74000000       1.02242634       0.19276023       0.69009719
N        7.96000000      -6.55600000      21.83900000       0.84470249      -0.04109437      -0.25060115
H        8.24600000      -6.67200000      20.86300000       0.08065637      -0.23306627      -0.70758217
H        7.55700000      -5.63000000      21.88900000      -0.52886986       1.09641136       0.12732508
H        7.23800000      -7.23200000      22.05200000      -0.94528858      -0.78808615       0.20346985
H        9.98100000      -6.18400000      22.28300000      -0.06591994       0.08931362      -0.04621500
H        9.39500000      -7.74000000      22.88700000      -0.23959724      -0.05738984      -0.09562062
H        8.91513100      -6.21360700      23.70924000      -0.14315947      -0.14957435      -0.17241809
C        7.75845380      -4.31195630      14.73421945      -0.32123249      -0.59420243      -0.59916849
C        8.31845380      -4.10495630      16.12821945       0.43942449       0.19085698       0.70260448
O        8.51945380      -5.13495630      16.82221945      -0.26731479      -1.80756239       0.04476866
O        8.61145380      -3.00795630      16.63421945      -0.09760420       1.97633991      -0.42305189
H        6.82945380      -4.87495630      14.85721945      -0.21456238      -0.21662830       0.01105290
H        8.44245380      -4.99395630      14.22321945       0.15350223      -0.24391784      -0.10338040
H        7.52822480      -3.52714930      13.99863945       0.28283702       0.58583985       0.61871965
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.1967352065 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.05795004937235 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.09596403       0.15255510       0.05400508
C       33.70500000      11.92700000      26.09800000       2.83373346       0.95364648       1.97596119
O       32.60000000      11.42900000      25.81100000      -0.92649065      -0.50553497      -2.94148067
O       34.21200000      11.87200000      27.24800000      -0.07613523       0.25968668      -0.56152555
H       33.75000000      13.28700000      24.44000000      -0.16357722       0.13194912      -0.20479328
H       34.76300000      11.86300000      24.24500000       0.11998623      -0.14168116      -0.24527435
H       35.32079000      13.21299000      25.27085000      -0.12216062      -0.22743281       0.16978040
C       30.51697621      11.41297253      28.35997957       0.08565697      -0.61685292      -0.42877017
C       30.16897621       9.79197253      26.50897957       0.60343895       2.15410928       1.48065485
N       30.79097621      10.81897253      27.04797957      -3.66416739      -0.84971192       2.61568844
N       29.15897621       9.19897253      27.11897957      -1.55395699      -1.41582101       0.25064672
N       30.54197621       9.36997253      25.32397957      -0.10503581      -1.36240184      -1.83284048
H       31.59297621      11.18497253      26.53097957       2.07128206       0.76246596      -0.74650431
H       31.44097621      11.87297253      28.71697957       0.23203588       0.05709405      -0.09157744
H       30.26097621      10.63497253      29.08197957      -0.12066892      -0.14241685       0.33583627
H       28.84197621       9.53397253      28.01297957      -0.17909829      -0.03347993       0.10973836
H       28.66897621       8.43897253      26.64597957       0.04338233       0.26423010       0.50750842
H       31.31397621       9.83297253      24.86997957       0.41795808       0.23537352      -0.24998174
H       29.98497621       8.65997253      24.84397957       0.51089590       0.38950867       0.06083216
H       29.73228621      12.18382253      28.36726957      -0.10304274      -0.06528555      -0.25790390
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.4106882566 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.3057211284280745 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.12677755       0.17294793       0.02621724
C       33.70500000      11.92700000      26.09800000       2.28488395       0.71268902       1.93532021
O       32.60000000      11.42900000      25.81100000      -2.69264398      -1.06148470      -1.62569457
O       34.21200000      11.87200000      27.24800000       0.11420749       0.28699666      -0.39755942
H       33.75000000      13.28700000      24.44000000      -0.16210101       0.13508546      -0.20479421
H       34.76300000      11.86300000      24.24500000       0.12227685      -0.13991225      -0.24444028
H       35.32079000      13.21299000      25.27085000      -0.11039968      -0.21439235       0.16263254
C       30.30998811      11.30148626      28.44498978       0.16755655      -0.47643389      -0.34426973
C       29.96198811       9.68048626      26.59398978       0.52342111       1.79372014       1.12575180
N       30.58398811      10.70748626      27.13298978      -1.80508966      -0.15064038       1.53837691
N       28.95198811       9.08748626      27.20398978      -1.42650939      -1.26122220       0.25763596
N       30.33498811       9.25848626      25.40898978      -0.10022213      -1.23453464      -1.65580923
H       31.38598811      11.07348626      26.61598978       2.08663810       0.77829344      -0.82484725
H       31.23398811      11.76148626      28.80198978       0.21441133       0.05336081      -0.10043201
H       30.05398811      10.52348626      29.16698978      -0.10025681      -0.15405788       0.27433054
H       28.63498811       9.42248626      28.09798978      -0.19093850      -0.04048683       0.12487170
H       28.46198811       8.32748626      26.73098978       0.05584200       0.27782763       0.49229983
H       31.10698811       9.72148626      24.95498978       0.45197766       0.21577684      -0.30268485
H       29.77798811       8.54848626      24.92898978       0.52309851       0.38471884       0.04731413
H       29.52529811      12.07233626      28.45227978      -0.08292993      -0.07825166      -0.28421932
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.2327176419 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.553735864227719 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.15339310       0.19396425       0.00357428
C       33.70500000      11.92700000      26.09800000       1.88604410       0.53380831       1.89714902
O       32.60000000      11.42900000      25.81100000      -3.17425174      -1.23706404      -1.22029190
O       34.21200000      11.87200000      27.24800000       0.26723492       0.30860333      -0.27420580
H       33.75000000      13.28700000      24.44000000      -0.16133506       0.13770826      -0.20483260
H       34.76300000      11.86300000      24.24500000       0.12399168      -0.13931820      -0.24352590
H       35.32079000      13.21299000      25.27085000      -0.09848164      -0.20210491       0.15638205
C       30.10300000      11.19000000      28.53000000       0.20676249      -0.38141943      -0.27137453
C       29.75500000       9.56900000      26.67900000       0.44547743       1.53236715       0.89175696
N       30.37700000      10.59600000      27.21800000      -0.85094689       0.24486238       1.05533267
N       28.74500000       8.97600000      27.28900000      -1.32511891      -1.14784488       0.25506355
N       30.12800000       9.14700000      25.49400000      -0.09334150      -1.14654773      -1.54035708
H       31.17900000      10.96200000      26.70100000       1.73385682       0.70731707      -0.63980266
H       31.02700000      11.65000000      28.88700000       0.19882782       0.05351958      -0.09986070
H       29.84700000      10.41200000      29.25200000      -0.08572171      -0.16256749       0.23636145
H       28.42800000       9.31100000      28.18300000      -0.20048190      -0.04443449       0.13713395
H       28.25500000       8.21600000      26.81600000       0.06079211       0.28160167       0.48048799
H       30.90000000       9.61000000      25.04000000       0.45000344       0.17553284      -0.34944199
H       29.57100000       8.43700000      25.01400000       0.53161793       0.37842667       0.03317835
H       29.31831000      11.96085000      28.53729000      -0.06832250      -0.08641032      -0.30272709
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.9362699469 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.801956498056273 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.17759417       0.21395224      -0.01458299
C       33.70500000      11.92700000      26.09800000       1.58115037       0.39798793       1.85539350
O       32.60000000      11.42900000      25.81100000      -3.17118630      -1.23616714      -1.12653995
O       34.21200000      11.87200000      27.24800000       0.39242751       0.32624318      -0.17715378
H       33.75000000      13.28700000      24.44000000      -0.16098163       0.13959278      -0.20459917
H       34.76300000      11.86300000      24.24500000       0.12507379      -0.13939182      -0.24254670
H       35.32079000      13.21299000      25.27085000      -0.08720083      -0.19105308       0.15085592
C       29.89601189      11.07851374      28.61501022       0.22337661      -0.31627090      -0.21247484
C       29.54801189       9.45751374      26.76401022       0.37139372       1.33987015       0.73929747
N       30.17001189      10.48451374      27.30301022      -0.33830685       0.47677755       0.83372148
N       28.53801189       8.86451374      27.37401022      -1.24457314      -1.06420692       0.24729619
N       29.92101189       9.03551374      25.57901022      -0.08543396      -1.08518262      -1.46324957
H       30.97201189      10.85051374      26.78601022       1.34382302       0.60648469      -0.43811532
H       30.82001189      11.53851374      28.97201022       0.18522753       0.05549477      -0.09378384
H       29.64001189      10.30051374      29.33701022      -0.07487552      -0.16789587       0.21220875
H       28.22101189       9.19951374      28.26801022      -0.20839002      -0.04658746       0.14712836
H       28.04801189       8.10451374      26.90101022       0.06158585       0.28043917       0.47112663
H       30.69301189       9.49851374      25.12501022       0.42989847       0.13036786      -0.38827642
H       29.36401189       8.32551374      25.09901022       0.53695483       0.37115754       0.01948519
H       29.11132189      11.84936374      28.62230022      -0.05755761      -0.09161207      -0.31519091
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.6272234885 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.05035266446833 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.20038562       0.23237943      -0.02834430
C       33.70500000      11.92700000      26.09800000       1.33488111       0.29192980       1.80396066
O       32.60000000      11.42900000      25.81100000      -3.00238466      -1.16610089      -1.12786282
O       34.21200000      11.87200000      27.24800000       0.49679178       0.34079941      -0.09646774
H       33.75000000      13.28700000      24.44000000      -0.16098506       0.14067625      -0.20369900
H       34.76300000      11.86300000      24.24500000       0.12560099      -0.13991843      -0.24131018
H       35.32079000      13.21299000      25.27085000      -0.07673916      -0.18123972       0.14586673
C       29.68902379      10.96702747      28.70002043       0.22849011      -0.27031880      -0.16653350
C       29.34102379       9.34602747      26.84902043       0.30266235       1.19197852       0.63871736
N       29.96302379      10.37302747      27.38802043      -0.04348732       0.62218610       0.72842417
N       28.33102379       8.75302747      27.45902043      -1.17921075      -1.00027194       0.23783424
N       29.71402379       8.92402747      25.66402043      -0.07657454      -1.04100162      -1.40966930
H       30.76502379      10.73902747      26.87102043       1.00785409       0.50695394      -0.27482113
H       30.61302379      11.42702747      29.05702043       0.17337848       0.05805346      -0.08485322
H       29.43302379      10.18902747      29.42202043      -0.06656037      -0.17088774       0.19635273
H       28.01402379       9.08802747      28.35302043      -0.21548968      -0.04746849       0.15578140
H       27.84102379       7.99302747      26.98602043       0.05961216       0.27611878       0.46255307
H       30.48602379       9.38702747      25.21002043       0.40249877       0.08839189      -0.41922660
H       29.15702379       8.21402747      25.18402043       0.53879745       0.36281187       0.00653803
H       28.90433379      11.73787747      28.70731043      -0.04952138      -0.09507183      -0.32324060
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.3428113505 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.298899690066014 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.22358625       0.24910193      -0.03573556
C       33.70500000      11.92700000      26.09800000       1.11966275       0.20810561       1.72518491
O       32.60000000      11.42900000      25.81100000      -2.78572228      -1.07573462      -1.13785499
O       34.21200000      11.87200000      27.24800000       0.58466631       0.35121202      -0.02263007
H       33.75000000      13.28700000      24.44000000      -0.16142566       0.14058869      -0.20102662
H       34.76300000      11.86300000      24.24500000       0.12561553      -0.14075263      -0.23900365
H       35.32079000      13.21299000      25.27085000      -0.06677027      -0.17217878       0.14079085
C       29.48203568      10.85554121      28.78503065       0.22846074      -0.23621421      -0.13283664
C       29.13403568       9.23454121      26.93403065       0.24052674       1.06652370       0.57177460
N       29.75603568      10.26154121      27.47303065       0.14180422       0.72702704       0.67816192
N       28.12403568       8.64154121      27.54403065      -1.12403762      -0.94794312       0.23047674
N       29.50703568       8.81254121      25.74903065      -0.06348843      -1.00654642      -1.37185921
H       30.55803568      10.62754121      26.95603065       0.73980378       0.41999885      -0.15386355
H       30.40603568      11.31554121      29.14203065       0.16295967       0.06071738      -0.07463633
H       29.22603568      10.07754121      29.50703065      -0.06037661      -0.17258896       0.18560065
H       27.80703568       8.97654121      28.43803065      -0.22298191      -0.04642603       0.16466587
H       27.63403568       7.88154121      27.07103065       0.05400220       0.26771554       0.45092416
H       30.27903568       9.27554121      25.29503065       0.37294859       0.05340207      -0.44381961
H       28.95003568       8.10254121      25.26903065       0.53421022       0.35154059      -0.00666637
H       28.69734568      11.62639121      28.79232065      -0.04344423      -0.09754866      -0.32764708
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.093822762 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.547577292653992 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.24955379       0.26281744      -0.03059913
C       33.70500000      11.92700000      26.09800000       0.91407621       0.14989443       1.57178808
O       32.60000000      11.42900000      25.81100000      -2.54457017      -0.98238518      -1.10561234
O       34.21200000      11.87200000      27.24800000       0.65207969       0.35038473       0.05883232
H       33.75000000      13.28700000      24.44000000      -0.16269121       0.13865580      -0.19449129
H       34.76300000      11.86300000      24.24500000       0.12501701      -0.14189723      -0.23413162
H       35.32079000      13.21299000      25.27085000      -0.05648092      -0.16295964       0.13449153
C       29.27504757      10.74405495      28.87004087       0.22823046      -0.20774040      -0.11433068
C       28.92704757       9.12305495      27.01904087       0.18616515       0.93377730       0.53210867
N       29.54904757      10.15005495      27.55804087       0.27972182       0.83384150       0.65787340
N       27.91704757       8.53005495      27.62904087      -1.07582101      -0.90166553       0.23263615
N       29.30004757       8.70105495      25.83404087      -0.03542975      -0.97465434      -1.35168432
H       30.35104757      10.51605495      27.04104087       0.52208657       0.34386190      -0.06219683
H       30.19904757      11.20405495      29.22704087       0.15249094       0.06332756      -0.06344695
H       29.01904757       9.96605495      29.59204087      -0.05703793      -0.17483834       0.17844318
H       27.60004757       8.86505495      28.52304087      -0.23322155      -0.04174058       0.17562626
H       27.42704757       7.77005495      27.15604087       0.03958420       0.25162478       0.42838383
H       30.07204757       9.16405495      25.38004087       0.33950664       0.02540473      -0.46304717
H       28.74304757       7.99105495      25.35404087       0.51594035       0.33386166      -0.02328015
H       28.49035757      11.51490495      28.87733087      -0.03920030      -0.09957059      -0.32736293
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8818535478 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.796368659594933 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.27228437       0.27102798      -0.01562898
C       33.70500000      11.92700000      26.09800000       0.74295234       0.12400795       1.36432653
O       32.60000000      11.42900000      25.81100000      -2.30919976      -0.89914903      -1.03218822
O       34.21200000      11.87200000      27.24800000       0.68905494       0.33493382       0.14217442
H       33.75000000      13.28700000      24.44000000      -0.16437219       0.13642433      -0.18663589
H       34.76300000      11.86300000      24.24500000       0.12454083      -0.14305864      -0.22857444
H       35.32079000      13.21299000      25.27085000      -0.04661718      -0.15409448       0.12806145
C       29.06805947      10.63256868      28.95505108       0.23023971      -0.18245888      -0.11032731
C       28.72005947       9.01156868      27.10405108       0.14138891       0.79340333       0.51484451
N       29.34205947      10.03856868      27.64305108       0.39604929       0.95486726       0.65680482
N       27.71005947       8.41856868      27.71405108      -1.03948408      -0.86594508       0.24592752
N       29.09305947       8.58956868      25.91905108       0.00646566      -0.94676323      -1.35417270
H       30.14405947      10.40456868      27.12605108       0.34463306       0.27845549       0.00985037
H       29.99205947      11.09256868      29.31205108       0.14141589       0.06548840      -0.05206413
H       28.81205947       9.85456868      29.67705108      -0.05613934      -0.17833406       0.17418277
H       27.39305947       8.75356868      28.60805108      -0.24501117      -0.03563513       0.18552900
H       27.22005947       7.65856868      27.24105108       0.01834548       0.23301672       0.39943044
H       29.86505947       9.05256868      25.46505108       0.30086589      -0.00009940      -0.47617043
H       28.53605947       7.87956868      25.43905108       0.48944553       0.31486633      -0.04234863
H       28.28336947      11.40341868      28.96234108      -0.03685819      -0.10095366      -0.32302109
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.7032612584 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.045259757225575 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.28204096       0.27139536      -0.00131447
C       33.70500000      11.92700000      26.09800000       0.64595500       0.13069910       1.17252926
O       32.60000000      11.42900000      25.81100000      -2.11404875      -0.83310908      -0.95299350
O       34.21200000      11.87200000      27.24800000       0.69084474       0.30838080       0.20841025
H       33.75000000      13.28700000      24.44000000      -0.16542414       0.13590792      -0.18188273
H       34.76300000      11.86300000      24.24500000       0.12479687      -0.14370019      -0.22519778
H       35.32079000      13.21299000      25.27085000      -0.03976138      -0.14763889       0.12467458
C       28.86107136      10.52108242      29.04006130       0.23278800      -0.16009525      -0.11280737
C       28.51307136       8.90008242      27.18906130       0.10233042       0.65926268       0.51228017
N       29.13507136       9.92708242      27.72806130       0.49244191       1.07070171       0.66712951
N       27.50307136       8.30708242      27.79906130      -1.00684380      -0.83282641       0.26304112
N       28.88607136       8.47808242      26.00406130       0.05308922      -0.92087685      -1.36859514
H       29.93707136      10.29308242      27.21106130       0.20382814       0.22635204       0.06421928
H       29.78507136      10.98108242      29.39706130       0.13142627       0.06733317      -0.04193324
H       28.60507136       9.74308242      29.76206130      -0.05647250      -0.18212668       0.17128550
H       27.18607136       8.64208242      28.69306130      -0.25581213      -0.02972708       0.19427574
H       27.01307136       7.54708242      27.32606130      -0.00775156       0.21077231       0.36642475
H       29.65807136       8.94108242      25.55006130       0.26169527      -0.02475908      -0.48208220
H       28.32907136       7.76808242      25.52406130       0.46044582       0.29609445      -0.06076750
H       28.07638136      11.29193242      29.04735130      -0.03556835      -0.10204005      -0.31669623
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5541097392 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.294238740464477 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.28112699       0.26662576       0.00895844
C       33.70500000      11.92700000      26.09800000       0.60810956       0.15570400       1.02000819
O       32.60000000      11.42900000      25.81100000      -1.96415658      -0.78367510      -0.88374008
O       34.21200000      11.87200000      27.24800000       0.67145598       0.27866475       0.25472000
H       33.75000000      13.28700000      24.44000000      -0.16577869       0.13676313      -0.18014957
H       34.76300000      11.86300000      24.24500000       0.12548679      -0.14384833      -0.22382116
H       35.32079000      13.21299000      25.27085000      -0.03588994      -0.14361758       0.12428119
C       28.65408326      10.40959616      29.12507152       0.23355202      -0.14102288      -0.11653362
C       28.30608326       8.78859616      27.27407152       0.07064863       0.54009464       0.51729150
N       28.92808326       9.81559616      27.81307152       0.56721498       1.16783716       0.68189694
N       27.29608326       8.19559616      27.88407152      -0.97693021      -0.80023998       0.27785834
N       28.67908326       8.36659616      26.08907152       0.09634369      -0.89754288      -1.38322767
H       29.73008326      10.18159616      27.29607152       0.09569514       0.18712089       0.10244753
H       29.57808326      10.86959616      29.48207152       0.12406120       0.06926285      -0.03357271
H       28.39808326       9.63159616      29.84707152      -0.05726221      -0.18550218       0.16890269
H       26.97908326       8.53059616      28.77807152      -0.26507467      -0.02385619       0.20281213
H       26.80608326       7.43559616      27.41107152      -0.03378719       0.18744895       0.33339558
H       29.45108326       8.82959616      25.63507152       0.22812147      -0.04443558      -0.48427610
H       28.12208326       7.65659616      25.60907152       0.43143317       0.27738415      -0.07732331
H       27.86939326      11.18044616      29.13236152      -0.03437013      -0.10316558      -0.30992831
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.4294141671 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.543295591227622 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.27886581       0.26146631       0.01798379
C       33.70500000      11.92700000      26.09800000       0.58839560       0.18310720       0.89060892
O       32.60000000      11.42900000      25.81100000      -1.84608960      -0.74692893      -0.81995802
O       34.21200000      11.87200000      27.24800000       0.64896858       0.25186697       0.29033722
H       33.75000000      13.28700000      24.44000000      -0.16609520       0.13762921      -0.17895563
H       34.76300000      11.86300000      24.24500000       0.12607699      -0.14394351      -0.22287097
H       35.32079000      13.21299000      25.27085000      -0.03292703      -0.14042950       0.12428503
C       28.44709515      10.29810989      29.21008173       0.23284009      -0.12565334      -0.12094915
C       28.09909515       8.67710990      27.35908173       0.04803283       0.43992029       0.52456950
N       28.72109515       9.70410990      27.89808173       0.62417490       1.24750093       0.69706924
N       27.08909515       8.08410990      27.96908173      -0.95608662      -0.77469308       0.28974248
N       28.47209515       8.25510990      26.17408173       0.13225042      -0.88027283      -1.39610574
H       29.52309515      10.07010989      27.38108173       0.01409910       0.15726350       0.12906794
H       29.37109515      10.75810990      29.56708173       0.11883081       0.07111770      -0.02651389
H       28.19109515       9.52010990      29.93208173      -0.05811827      -0.18824810       0.16715658
H       26.77209515       8.41910990      28.86308173      -0.27310983      -0.01846811       0.21020280
H       26.59909515       7.32410990      27.49608173      -0.05456552       0.16902813       0.30636388
H       29.24409515       8.71810990      25.72008173       0.20218496      -0.05713356      -0.48674303
H       27.91509515       7.54510990      25.69408173       0.40557995       0.26102345      -0.09171917
H       27.66240515      11.06895990      29.21737173      -0.03330795      -0.10415274      -0.30357179
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.3242671172 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.792421743531683 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.27713178       0.25678691       0.02626196
C       33.70500000      11.92700000      26.09800000       0.57557534       0.20903733       0.77834247
O       32.60000000      11.42900000      25.81100000      -1.75109155      -0.71910547      -0.76127557
O       34.21200000      11.87200000      27.24800000       0.62750776       0.22868713       0.31888917
H       33.75000000      13.28700000      24.44000000      -0.16648832       0.13824975      -0.17771510
H       34.76300000      11.86300000      24.24500000       0.12650847      -0.14408928      -0.22194567
H       35.32079000      13.21299000      25.27085000      -0.03039716      -0.13769190       0.12419576
C       28.24010704      10.18662363      29.29509195       0.23101225      -0.11340096      -0.12530067
C       27.89210704       8.56562363      27.44409195       0.03198110       0.35639080       0.53232861
N       28.51410704       9.59262363      27.98309195       0.66726098       1.31191194       0.71157774
N       26.88210704       7.97262363      28.05409195      -0.94133069      -0.75409548       0.29899221
N       28.26510704       8.14362363      26.25909195       0.16127474      -0.86764955      -1.40612998
H       29.31610704       9.95862363      27.46609195      -0.04748983       0.13444625       0.14725618
H       29.16410704      10.64662363      29.65209195       0.11530177       0.07284590      -0.02065490
H       27.98410704       9.40862363      30.01709195      -0.05894440      -0.19035780       0.16583792
H       26.56510704       8.30762363      28.94809195      -0.28004687      -0.01355564       0.21667798
H       26.39210704       7.21262363      27.58109195      -0.07104990       0.15420450       0.28422335
H       29.03710704       8.60662363      25.80509195       0.18287597      -0.06419835      -0.48969186
H       27.70810704       7.43362363      25.77909195       0.38278753       0.24664154      -0.10404461
H       27.45541704      10.95747363      29.30238195      -0.03237896      -0.10505761      -0.29782499
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.2347035084 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=7.041609824729907 pbc="T T T"
C       34.44500000      12.62500000      24.95900000       0.27599875       0.25269523       0.03375284
C       33.70500000      11.92700000      26.09800000       0.56603163       0.23227723       0.68114442
O       32.60000000      11.42900000      25.81100000      -1.67343429      -0.69750892      -0.70845425
O       34.21200000      11.87200000      27.24800000       0.60799781       0.20892873       0.34199464
H       33.75000000      13.28700000      24.44000000      -0.16693773       0.13862907      -0.17633818
H       34.76300000      11.86300000      24.24500000       0.12680674      -0.14428208      -0.22096438
H       35.32079000      13.21299000      25.27085000      -0.02821235      -0.13533772       0.12402072
C       28.03311894      10.07513737      29.38010217       0.22842656      -0.10364073      -0.12920875
C       27.68511894       8.45413737      27.52910217       0.02036697       0.28676369       0.53982052
N       28.30711894       9.48113737      28.06810217       0.69956216       1.36340293       0.72526948
N       26.67511894       7.86113737      28.13910217      -0.93016014      -0.73663251       0.30595560
N       28.05811894       8.03213737      26.34410217       0.18444056      -0.85836094      -1.41317791
H       29.10911894       9.84713737      27.55110217      -0.09387802       0.11713094       0.15913065
H       28.95711894      10.53513737      29.73710217       0.11310006       0.07448553      -0.01582396
H       27.77711894       9.29713737      30.10210217      -0.05969446      -0.19192111       0.16479446
H       26.35811894       8.19613737      29.03310217      -0.28598595      -0.00908837       0.22247774
H       26.18511894       7.10113737      27.66610217      -0.08443872       0.14169433       0.26567785
H       28.83011894       8.49513737      25.89010217       0.16886290      -0.06716863      -0.49284753
H       27.50111894       7.32213737      25.86410217       0.36269104       0.23383206      -0.11451176
H       27.24842894      10.84598737      29.38739217      -0.03154351      -0.10589872      -0.29271220
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.9081401654 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=3.8469731647434418 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.27871526       0.83805596      -0.08501017
C        0.22300000      -9.83900000       1.84900000       0.75686203      -1.64218955      -0.34753908
N        0.66900000     -11.08600000       1.75700000      -2.47585134       0.59150633       0.75754521
N       -0.87800000      -9.57200000       2.52900000      -1.40186327       0.54489228       0.86122298
N        0.87600000      -8.85300000       1.26400000      -0.05259618       0.90846800      -0.15170747
H        1.57500000     -11.24100000       1.31700000       2.00780774      -0.85537331      -0.61464997
H        0.56800000     -13.14900000       2.09900000       0.19107998       0.09063558      -0.05904077
H       -1.00300000     -12.34300000       1.99900000      -0.32550022      -0.13290884      -0.00963159
H       -1.44200000     -10.32000000       2.89200000      -0.17968762      -0.09757325       0.15115497
H       -1.21900000      -8.62500000       2.58900000      -0.18650498       0.01409089       0.07628546
H        1.72400000      -9.06300000       0.75200000       1.20344768      -0.42954919      -0.49675778
H        0.52800000      -7.90900000       1.29900000      -0.01331460       0.12686702       0.00167823
H        0.01611679     -12.14697000       3.46761900      -0.06319372      -0.13675644       0.07364080
C        5.22238506     -11.13416331       1.22314191       0.11556106       0.15913358      -0.28653108
C        3.74238506     -10.97116331       0.90714191       0.50154241       0.42455941      -0.42503432
O        2.95038506     -11.86716331       1.27514191      -0.16053482      -1.59349250       0.62578125
O        3.36238506      -9.95116331       0.29014191      -0.23870651       1.48865656      -0.42578625
H        5.56238506     -12.11816331       0.89214191       0.06385927      -0.21641990       0.06217914
H        5.36138506     -11.06516331       2.30514191       0.09449032      -0.04180280       0.18136849
H        5.82695106     -10.36379331       0.72211221      -0.11561249      -0.04079983       0.11083195
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.7856852073 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.09611684385743 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.25491825       0.72592295      -0.04404492
C        0.22300000      -9.83900000       1.84900000       0.79406799      -1.43290988      -0.35208236
N        0.66900000     -11.08600000       1.75700000      -1.38027710       0.10461000       0.45682441
N       -0.87800000      -9.57200000       2.52900000      -1.29412298       0.45795589       0.78255904
N        0.87600000      -8.85300000       1.26400000       0.15869282       0.70185850      -0.24460526
H        1.57500000     -11.24100000       1.31700000       1.83358777      -0.62122385      -0.51212069
H        0.56800000     -13.14900000       2.09900000       0.18440642       0.09199461      -0.05556416
H       -1.00300000     -12.34300000       1.99900000      -0.30295145      -0.11780312      -0.01989939
H       -1.44200000     -10.32000000       2.89200000      -0.18552092      -0.10248745       0.16372461
H       -1.21900000      -8.62500000       2.58900000      -0.18062966       0.01566042       0.06742378
H        1.72400000      -9.06300000       0.75200000       1.06995869      -0.27772880      -0.42048099
H        0.52800000      -7.90900000       1.29900000       0.03556961       0.13987524      -0.02365366
H        0.01611679     -12.14697000       3.46761900      -0.04864065      -0.12559934       0.05599310
C        5.46519253     -11.16558166       1.17257095       0.15568265       0.14569168      -0.29126635
C        3.98519253     -11.00258166       0.85657095       0.05438858       0.39468804      -0.39556537
O        3.19319253     -11.89858166       1.22457095      -0.92220637      -1.40708597       0.89318804
O        3.60519253      -9.98258166       0.23957095      -0.29071724       1.60351670      -0.41372977
H        5.80519253     -12.14958166       0.84157095       0.07049872      -0.21827959       0.06139273
H        5.60419253     -11.09658166       2.25457095       0.09655392      -0.04026474       0.18218849
H        6.06975853     -10.39521166       0.67154125      -0.10325907      -0.03839130       0.10971870
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.4793121379 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.345358884358125 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.23199080       0.64503438      -0.01176249
C        0.22300000      -9.83900000       1.84900000       0.78382393      -1.27256677      -0.33936878
N        0.66900000     -11.08600000       1.75700000      -0.79158783      -0.15386765       0.28736116
N       -0.87800000      -9.57200000       2.52900000      -1.20687295       0.39676234       0.72083339
N        0.87600000      -8.85300000       1.26400000       0.28269201       0.57890389      -0.29839661
H        1.57500000     -11.24100000       1.31700000       1.51140510      -0.42355706      -0.42542087
H        0.56800000     -13.14900000       2.09900000       0.17403801       0.08766981      -0.05139897
H       -1.00300000     -12.34300000       1.99900000      -0.28550229      -0.10780310      -0.02832798
H       -1.44200000     -10.32000000       2.89200000      -0.19120436      -0.10646360       0.17331055
H       -1.21900000      -8.62500000       2.58900000      -0.17869759       0.02047459       0.06337946
H        1.72400000      -9.06300000       0.75200000       0.91866532      -0.15025521      -0.35171983
H        0.52800000      -7.90900000       1.29900000       0.06583088       0.15368490      -0.04005130
H        0.01611679     -12.14697000       3.46761900      -0.03756462      -0.11793908       0.04316551
C        5.70800000     -11.19700000       1.12200000       0.19224199       0.13903683      -0.28731225
C        4.22800000     -11.03400000       0.80600000      -0.24424548       0.37507589      -0.39011169
O        3.43600000     -11.93000000       1.17400000      -1.07880010      -1.40109161       1.01601713
O        3.84800000     -10.01400000       0.18900000      -0.22835513       1.63175584      -0.43369923
H        6.04800000     -12.18100000       0.79100000       0.07533486      -0.21992801       0.06021524
H        5.84700000     -11.12800000       2.20400000       0.09936409      -0.03928974       0.18441278
H        6.31256600     -10.42663000       0.62097030      -0.09255665      -0.03563665       0.10887476
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.1362840472 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.594683282918175 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.21187625       0.58536858       0.01400584
C        0.22300000      -9.83900000       1.84900000       0.75015433      -1.14897869      -0.31917633
N        0.66900000     -11.08600000       1.75700000      -0.45410179      -0.30003416       0.18452044
N       -0.87800000      -9.57200000       2.52900000      -1.13473989       0.35207481       0.67108242
N        0.87600000      -8.85300000       1.26400000       0.35988417       0.50190798      -0.33127802
H        1.57500000     -11.24100000       1.31700000       1.19422426      -0.28270454      -0.34897591
H        0.56800000     -13.14900000       2.09900000       0.16283712       0.08102074      -0.04739034
H       -1.00300000     -12.34300000       1.99900000      -0.27181339      -0.10131339      -0.03515917
H       -1.44200000     -10.32000000       2.89200000      -0.19665080      -0.10978085       0.18093258
H       -1.21900000      -8.62500000       2.58900000      -0.17887294       0.02665003       0.06193576
H        1.72400000      -9.06300000       0.75200000       0.78434189      -0.05224822      -0.29705991
H        0.52800000      -7.90900000       1.29900000       0.08498385       0.16727850      -0.05112246
H        0.01611679     -12.14697000       3.46761900      -0.02928296      -0.11268443       0.03358914
C        5.95080747     -11.22841834       1.07142905       0.22494613       0.13654844      -0.27916908
C        4.47080747     -11.06541834       0.75542905      -0.45389516       0.35947509      -0.39420639
O        3.67880747     -11.96141834       1.12342905      -1.01869764      -1.43876663       1.06508204
O        4.09080747     -10.04541834       0.13842905      -0.13307559       1.62934801      -0.46189776
H        6.29080747     -12.21241834       0.74042905       0.07884203      -0.22160090       0.05889935
H        6.08980747     -11.15941834       2.15342905       0.10238580      -0.03872416       0.18724363
H        6.55537347     -10.45804834       0.57039935      -0.08334567      -0.03283622       0.10814417
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.8103597466 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.844077326852206 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.19484373       0.54023270       0.03483092
C        0.22300000      -9.83900000       1.84900000       0.70635610      -1.05243339      -0.29650765
N        0.66900000     -11.08600000       1.75700000      -0.24829009      -0.38899989       0.11867135
N       -0.87800000      -9.57200000       2.52900000      -1.07386264       0.31795944       0.63010618
N        0.87600000      -8.85300000       1.26400000       0.41107338       0.45141540      -0.35227953
H        1.57500000     -11.24100000       1.31700000       0.92876135      -0.18821418      -0.28450865
H        0.56800000     -13.14900000       2.09900000       0.15211577       0.07383949      -0.04387704
H       -1.00300000     -12.34300000       1.99900000      -0.26087269      -0.09713053      -0.04066304
H       -1.44200000     -10.32000000       2.89200000      -0.20186661      -0.11274337       0.18721374
H       -1.21900000      -8.62500000       2.58900000      -0.18017728       0.03350505       0.06188431
H        1.72400000      -9.06300000       0.75200000       0.67448778       0.02160489      -0.25596588
H        0.52800000      -7.90900000       1.29900000       0.09730845       0.18031163      -0.05890711
H        0.01611679     -12.14697000       3.46761900      -0.02307157      -0.10909262       0.02628397
C        6.19361494     -11.25983669       1.02085809       0.25374746       0.13641898      -0.26914728
C        4.71361494     -11.09683669       0.70485809      -0.60585840       0.34512657      -0.40097059
O        3.92161494     -11.99283669       1.07285809      -0.89901259      -1.47720995       1.07858794
O        4.33361494     -10.07683669       0.08785809      -0.03713262       1.61721277      -0.48994733
H        6.53361494     -12.24383669       0.68985809       0.08145174      -0.22335860       0.05752385
H        6.33261494     -11.19083669       2.10285809       0.10538798      -0.03835977       0.19026034
H        6.79818094     -10.48946669       0.51982839      -0.07538927      -0.03008460       0.10741150
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.5175321924 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.093530768699262 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.18065925       0.50533632       0.05185515
C        0.22300000      -9.83900000       1.84900000       0.65920699      -0.97579775      -0.27357359
N        0.66900000     -11.08600000       1.75700000      -0.11558934      -0.44778056       0.07452684
N       -0.87800000      -9.57200000       2.52900000      -1.02190775       0.29085691       0.59603204
N        0.87600000      -8.85300000       1.26400000       0.44778176       0.41713067      -0.36648453
H        1.57500000     -11.24100000       1.31700000       0.72009955      -0.12579905      -0.23210568
H        0.56800000     -13.14900000       2.09900000       0.14242202       0.06694356      -0.04095650
H       -1.00300000     -12.34300000       1.99900000      -0.25200223      -0.09440450      -0.04507038
H       -1.44200000     -10.32000000       2.89200000      -0.20700827      -0.11557129       0.19252082
H       -1.21900000      -8.62500000       2.58900000      -0.18209514       0.04095679       0.06262700
H        1.72400000      -9.06300000       0.75200000       0.58665376       0.07743150      -0.22577561
H        0.52800000      -7.90900000       1.29900000       0.10507333       0.19284196      -0.06450385
H        0.01611679     -12.14697000       3.46761900      -0.01847636      -0.10666892       0.02064770
C        6.43642240     -11.29125503       0.97028714       0.27869209       0.13781936      -0.25856043
C        4.95642240     -11.12825503       0.65428714      -0.71877295       0.33078100      -0.40717513
O        4.16442240     -12.02425503       1.02228714      -0.77657072      -1.50603337       1.07534924
O        4.57642240     -10.10825503       0.03728714       0.04881952       1.60263482      -0.51537380
H        6.77642240     -12.27525503       0.63928714       0.08335611      -0.22514572       0.05612747
H        6.57542240     -11.22225503       2.05228714       0.10819445      -0.03810727       0.19321012
H        7.04098840     -10.52088503       0.46925744      -0.06853608      -0.02742447       0.10668311
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.2597247755 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.343035312018525 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.16944016       0.47837498       0.06506596
C        0.22300000      -9.83900000       1.84900000       0.61156187      -0.91306944      -0.24910022
N        0.66900000     -11.08600000       1.75700000      -0.02375924      -0.49442608       0.04137971
N       -0.87800000      -9.57200000       2.52900000      -0.97911968       0.26924563       0.56911735
N        0.87600000      -8.85300000       1.26400000       0.47898003       0.39576555      -0.37839335
H        1.57500000     -11.24100000       1.31700000       0.55802502      -0.08376926      -0.18877884
H        0.56800000     -13.14900000       2.09900000       0.13371388       0.06059650      -0.03849119
H       -1.00300000     -12.34300000       1.99900000      -0.24470080      -0.09263366      -0.04844279
H       -1.44200000     -10.32000000       2.89200000      -0.21282501      -0.11856896       0.19668450
H       -1.21900000      -8.62500000       2.58900000      -0.18421827       0.04899149       0.06383088
H        1.72400000      -9.06300000       0.75200000       0.51495515       0.12039127      -0.20418663
H        0.52800000      -7.90900000       1.29900000       0.10921543       0.20505579      -0.06884771
H        0.01611679     -12.14697000       3.46761900      -0.01532505      -0.10515189       0.01664628
C        6.67922987     -11.32267338       0.91971619       0.29959559       0.14039102      -0.24823353
C        5.19922987     -11.15967338       0.60371619      -0.79990729       0.31344175      -0.40981500
O        4.40722987     -12.05567338       0.97171619      -0.66828993      -1.52204206       1.06259369
O        4.81922987     -10.13967338      -0.01328381       0.12006977       1.58689108      -0.53745230
H        7.01922987     -12.30667338       0.58871619       0.08453174      -0.22678956       0.05464426
H        6.81822987     -11.25367338       2.00171619       0.11062746      -0.03781801       0.19585916
H        7.28379587     -10.55230338       0.41868649      -0.06257083      -0.02487616       0.10591977
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.0362784048 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.592584108580483 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.16831355       0.46505913       0.06474451
C        0.22300000      -9.83900000       1.84900000       0.56110563      -0.85273512      -0.20016527
N        0.66900000     -11.08600000       1.75700000       0.07162184      -0.59395285      -0.00644920
N       -0.87800000      -9.57200000       2.52900000      -0.97734329       0.26445506       0.57163380
N        0.87600000      -8.85300000       1.26400000       0.54054164       0.41949058      -0.41500056
H        1.57500000     -11.24100000       1.31700000       0.41193190      -0.05304473      -0.13880030
H        0.56800000     -13.14900000       2.09900000       0.12341992       0.05453220      -0.03538503
H       -1.00300000     -12.34300000       1.99900000      -0.23961836      -0.09319367      -0.04955163
H       -1.44200000     -10.32000000       2.89200000      -0.22265234      -0.11881532       0.19533430
H       -1.21900000      -8.62500000       2.58900000      -0.18640106       0.05123369       0.06434747
H        1.72400000      -9.06300000       0.75200000       0.43775442       0.16031591      -0.18650669
H        0.52800000      -7.90900000       1.29900000       0.11127671       0.21289031      -0.07632241
H        0.01611679     -12.14697000       3.46761900      -0.01538372      -0.10471238       0.01857574
C        6.92203734     -11.35409172       0.86914523       0.30676639       0.14469313      -0.23711566
C        5.44203734     -11.19109172       0.55314523      -0.79133285       0.28175194      -0.39426286
O        4.65003734     -12.08709172       0.92114523      -0.58957174      -1.49788618       1.02245850
O        5.06203734     -10.17109172      -0.06385477       0.14991436       1.54662940      -0.55190651
H        7.26203734     -12.33809172       0.53814523       0.08455048      -0.22773721       0.05235331
H        7.06103734     -11.28509172       1.95114523       0.11291567      -0.03698868       0.19755732
H        7.52660334     -10.58372172       0.36811553      -0.05780915      -0.02198520       0.10446117
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8479373626 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.84217148588387 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.17869348       0.46563235       0.05252726
C        0.22300000      -9.83900000       1.84900000       0.50682943      -0.79724078      -0.13944070
N        0.66900000     -11.08600000       1.75700000       0.18267041      -0.75185983      -0.06041678
N       -0.87800000      -9.57200000       2.52900000      -1.02280238       0.27773256       0.60730366
N        0.87600000      -8.85300000       1.26400000       0.63176732       0.49060771      -0.48228664
H        1.57500000     -11.24100000       1.31700000       0.27365439      -0.02998609      -0.08775623
H        0.56800000     -13.14900000       2.09900000       0.11171108       0.04895178      -0.03182754
H       -1.00300000     -12.34300000       1.99900000      -0.23802456      -0.09668886      -0.04888891
H       -1.44200000     -10.32000000       2.89200000      -0.23085674      -0.11230169       0.19016857
H       -1.21900000      -8.62500000       2.58900000      -0.18979825       0.04454146       0.06256199
H        1.72400000      -9.06300000       0.75200000       0.35529877       0.20072245      -0.16294764
H        0.52800000      -7.90900000       1.29900000       0.11615783       0.21216133      -0.08644051
H        0.01611679     -12.14697000       3.46761900      -0.01834418      -0.10500978       0.02558714
C        7.16484481     -11.38551007       0.81857428       0.30041631       0.14982025      -0.22657267
C        5.68484481     -11.22251007       0.50257428      -0.69704796       0.24073050      -0.35940348
O        4.89284481     -12.11851007       0.87057428      -0.54594407      -1.43817654       0.95590175
O        5.30484481     -10.20251007      -0.11442572       0.14000176       1.48277404      -0.55888250
H        7.50484481     -12.36951007       0.48757428       0.08412973      -0.22805545       0.04963771
H        7.30384481     -11.31651007       1.90057428       0.11531425      -0.03572598       0.19854906
H        7.76941081     -10.61514007       0.31754458      -0.05382660      -0.01862943       0.10262647
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.690310812 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.0917926914911416 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.18940231       0.46893452       0.03919691
C        0.22300000      -9.83900000       1.84900000       0.46065519      -0.75068723      -0.08196819
N        0.66900000     -11.08600000       1.75700000       0.27724825      -0.89832732      -0.10604519
N       -0.87800000      -9.57200000       2.52900000      -1.07024616       0.29200411       0.64447949
N        0.87600000      -8.85300000       1.26400000       0.71488716       0.56104845      -0.54709227
H        1.57500000     -11.24100000       1.31700000       0.16140222      -0.01299473      -0.04770598
H        0.56800000     -13.14900000       2.09900000       0.10138901       0.04427428      -0.02901039
H       -1.00300000     -12.34300000       1.99900000      -0.23686390      -0.10077037      -0.04751407
H       -1.44200000     -10.32000000       2.89200000      -0.23739565      -0.10562697       0.18547946
H       -1.21900000      -8.62500000       2.58900000      -0.19431330       0.03844501       0.05905206
H        1.72400000      -9.06300000       0.75200000       0.28585002       0.23388847      -0.14107102
H        0.52800000      -7.90900000       1.29900000       0.11989167       0.21016805      -0.09548777
H        0.01611679     -12.14697000       3.46761900      -0.02163759      -0.10487630       0.03296324
C        7.40765227     -11.41692841       0.76800333       0.29171574       0.15458204      -0.21802825
C        5.92765227     -11.25392841       0.45200333      -0.59490336       0.20272401      -0.32334818
O        5.13565227     -12.14992841       0.82000333      -0.51962673      -1.37896830       0.89227427
O        5.54765227     -10.23392841      -0.16499667       0.12167092       1.42446101      -0.56364163
H        7.74765227     -12.40092841       0.43700333       0.08375221      -0.22842239       0.04714620
H        7.54665227     -11.34792841       1.85000333       0.11737027      -0.03449468       0.19944266
H        8.01221827     -10.64655841       0.26697363      -0.05024828      -0.01536167       0.10087866
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5579822972 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.3414437515680655 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.19672700       0.47058428       0.02677320
C        0.22300000      -9.83900000       1.84900000       0.42683777      -0.70963639      -0.02347742
N        0.66900000     -11.08600000       1.75700000       0.34919017      -1.01592302      -0.14538482
N       -0.87800000      -9.57200000       2.52900000      -1.10304379       0.30091889       0.67135156
N        0.87600000      -8.85300000       1.26400000       0.78246428       0.61505312      -0.59857853
H        1.57500000     -11.24100000       1.31700000       0.07482433      -0.00058210      -0.01773273
H        0.56800000     -13.14900000       2.09900000       0.09294074       0.04025670      -0.02713966
H       -1.00300000     -12.34300000       1.99900000      -0.23494415      -0.10473019      -0.04579002
H       -1.44200000     -10.32000000       2.89200000      -0.24542935      -0.10297140       0.18221639
H       -1.21900000      -8.62500000       2.58900000      -0.20029266       0.03768293       0.05413116
H        1.72400000      -9.06300000       0.75200000       0.23109900       0.25873892      -0.12623238
H        0.52800000      -7.90900000       1.29900000       0.11980221       0.21163400      -0.10346127
H        0.01611679     -12.14697000       3.46761900      -0.02450779      -0.10383654       0.04010354
C        7.65045974     -11.44834676       0.71743238       0.28330100       0.15842143      -0.21098962
C        6.17045974     -11.28534676       0.40143238      -0.50691588       0.17223905      -0.29330929
O        5.37845974     -12.18134676       0.76943238      -0.50104615      -1.32706045       0.83842532
O        5.79045974     -10.26534676      -0.21556762       0.10357001       1.37412089      -0.56570268
H        7.99045974     -12.43234676       0.38643238       0.08360380      -0.22870225       0.04521270
H        7.78945974     -11.37934676       1.79943238       0.11922170      -0.03345633       0.20009488
H        8.25502574     -10.67797676       0.21640268      -0.04740223      -0.01275152       0.09948966
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.4458455952 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.591121264724983 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.20079415       0.47089814       0.01453532
C        0.22300000      -9.83900000       1.84900000       0.40449073      -0.67137989       0.03928867
N        0.66900000     -11.08600000       1.75700000       0.40406813      -1.11234425      -0.18175670
N       -0.87800000      -9.57200000       2.52900000      -1.12445840       0.30485611       0.68980861
N        0.87600000      -8.85300000       1.26400000       0.83858941       0.65555883      -0.63996828
H        1.57500000     -11.24100000       1.31700000       0.00606558       0.00931846       0.00535103
H        0.56800000     -13.14900000       2.09900000       0.08594250       0.03693497      -0.02610333
H       -1.00300000     -12.34300000       1.99900000      -0.23188516      -0.10858825      -0.04336800
H       -1.44200000     -10.32000000       2.89200000      -0.25480534      -0.10361776       0.17957438
H       -1.21900000      -8.62500000       2.58900000      -0.20746595       0.04188755       0.04754512
H        1.72400000      -9.06300000       0.75200000       0.18671109       0.27678957      -0.11726342
H        0.52800000      -7.90900000       1.29900000       0.11562405       0.21595767      -0.11047764
H        0.01611679     -12.14697000       3.46761900      -0.02710037      -0.10187204       0.04696485
C        7.89326721     -11.47976510       0.66686142       0.27452727       0.16138362      -0.20511345
C        6.41326721     -11.31676510       0.35086142      -0.42407604       0.14662122      -0.26666535
O        5.62126721     -12.21276510       0.71886142      -0.48982031      -1.28085954       0.79190373
O        6.03326721     -10.29676510      -0.26613858       0.08389369       1.33036312      -0.56634942
H        8.23326721     -12.46376510       0.33586142       0.08345693      -0.22906646       0.04339697
H        8.03226721     -11.41076510       1.74886142       0.12063989      -0.03247313       0.20062866
H        8.49783321     -10.70939510       0.16583172      -0.04519186      -0.01036794       0.09806826
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.3502094055 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.840822332851757 pbc="T T T"
C        0.01900000     -12.24500000       2.37200000       0.20171431       0.46937381       0.00343342
C        0.22300000      -9.83900000       1.84900000       0.39095826      -0.63518641       0.10344824
N        0.66900000     -11.08600000       1.75700000       0.44433145      -1.18751832      -0.21400308
N       -0.87800000      -9.57200000       2.52900000      -1.13342234       0.30289572       0.69882410
N        0.87600000      -8.85300000       1.26400000       0.88330443       0.68157361      -0.67084088
H        1.57500000     -11.24100000       1.31700000      -0.04837342       0.01738490       0.02219075
H        0.56800000     -13.14900000       2.09900000       0.08036152       0.03411721      -0.02582823
H       -1.00300000     -12.34300000       1.99900000      -0.22803668      -0.11220655      -0.04056073
H       -1.44200000     -10.32000000       2.89200000      -0.26518225      -0.10751286       0.17802857
H       -1.21900000      -8.62500000       2.58900000      -0.21568250       0.05153275       0.03986342
H        1.72400000      -9.06300000       0.75200000       0.15174450       0.28921488      -0.11329110
H        0.52800000      -7.90900000       1.29900000       0.10779590       0.22365360      -0.11634670
H        0.01611679     -12.14697000       3.46761900      -0.02927588      -0.09914488       0.05316309
C        8.13607468     -11.51118345       0.61629047       0.26612719       0.16366842      -0.20026703
C        6.65607468     -11.34818345       0.30029047      -0.35026230       0.12508483      -0.24368593
O        5.86407468     -12.24418345       0.66829047      -0.48246824      -1.24010348       0.75213565
O        6.27607468     -10.32818345      -0.31670953       0.06497741       1.29237407      -0.56573821
H        8.47607468     -12.49518345       0.28529047       0.08327780      -0.22934906       0.04175715
H        8.27507468     -11.44218345       1.69829047       0.12164936      -0.03153099       0.20096322
H        8.74064068     -10.74081345       0.11526077      -0.04353852      -0.00832125       0.09675427
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.1115388962 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.704493481824777 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.40439544       0.08914220       0.57535744
C        5.89300000       2.10500000      10.26700000       0.16019653      -2.31726166      -0.64039693
N        6.46800000       0.95000000       9.98900000      -3.11130508       0.82437598       0.74434870
N        4.58400000       2.24900000      10.11300000      -1.79074637       0.31341570      -0.30796675
N        6.62900000       3.10900000      10.69900000       0.29120695       1.70245664       0.55313784
H        5.91600000       0.16800000       9.69300000      -0.31680885      -0.21576103      -0.14273722
H        7.49000000       0.89000000       9.89100000       2.63842974      -0.52530405      -0.10186304
H        4.18700000       3.12900000      10.38500000      -0.36890377       0.31839094       0.07850719
H        6.22600000       4.01600000      10.92500000       0.21336658      -0.31717796      -0.10944353
H        7.61200000       2.96300000      10.84200000       0.53745365      -0.09515022       0.02705853
H        3.74200000       0.36200000      10.38300000      -0.12380943      -0.29276866       0.12196133
H        4.02000000       0.78400000       8.69500000      -0.06822676       0.05875477      -0.34612732
H        2.63834300       1.49675000       9.60785000       0.34621342       0.25978349      -0.06359272
C       10.78436703      -0.25434056       8.77464597       0.22825679       0.93541833      -0.28019153
C        9.75136703       0.15865944       9.81364597       1.51591460      -1.15509802       2.11686077
O        8.73736703       0.78465944       9.43564597      -0.71510592       1.46641871      -2.18779487
O        9.94136703      -0.14134056      11.01164597       0.43822550      -0.29227316       0.13684542
H       10.76336703       0.47265944       7.96064597      -0.05849142       0.15445200      -0.33131613
H       10.52736703      -1.20934056       8.33264597       0.01263351      -0.55869397      -0.01546639
H       11.81150703      -0.23918246       9.16803397      -0.23289509      -0.35312002       0.17281920
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.1325079383 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.953620894759154 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.37888400       0.04463359       0.55514750
C        5.89300000       2.10500000      10.26700000       0.15154001      -1.80967718      -0.53664104
N        6.46800000       0.95000000       9.98900000      -1.29274741       0.53900417       0.33856233
N        4.58400000       2.24900000      10.11300000      -1.62538969       0.18499881      -0.29948065
N        6.62900000       3.10900000      10.69900000       0.23297236       1.55684924       0.49712791
H        5.91600000       0.16800000       9.69300000      -0.19213749      -0.26823870      -0.16142720
H        7.49000000       0.89000000       9.89100000       2.26787578      -0.57861006      -0.20911902
H        4.18700000       3.12900000      10.38500000      -0.34249680       0.31696609       0.09170678
H        6.22600000       4.01600000      10.92500000       0.21086533      -0.30546035      -0.10983505
H        7.61200000       2.96300000      10.84200000       0.57923186      -0.07742589       0.03881227
H        3.74200000       0.36200000      10.38300000      -0.13217237      -0.28473010       0.12532683
H        4.02000000       0.78400000       8.69500000      -0.07251918       0.06538812      -0.34952809
H        2.63834300       1.49675000       9.60785000       0.35275626       0.25410894      -0.06426086
C       11.01568351      -0.34017028       8.73432298       0.26795480       0.91517326      -0.29836194
C        9.98268351       0.07282972       9.77332298       1.06981857      -0.91336664       2.00851760
O        8.96868351       0.69882972       9.39532298      -2.15803649       1.50820145      -1.74604301
O       10.17268351      -0.22717028      10.97132298       0.56024954      -0.38590733       0.29878620
H       10.99468351       0.38682972       7.92032298      -0.05659098       0.15655890      -0.33104201
H       10.75868351      -1.29517028       8.29232298       0.01621570      -0.56297290      -0.01553040
H       12.04282351      -0.32501218       9.12771098      -0.21627379      -0.35549340       0.16728187
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.8976680601 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.202832026952576 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.35925429       0.01074807       0.54026134
C        5.89300000       2.10500000      10.26700000       0.11243039      -1.45123740      -0.45959956
N        6.46800000       0.95000000       9.98900000      -0.35156154       0.32046186       0.13504399
N        4.58400000       2.24900000      10.11300000      -1.49915397       0.09575973      -0.29694833
N        6.62900000       3.10900000      10.69900000       0.19864494       1.45229206       0.45801406
H        5.91600000       0.16800000       9.69300000      -0.12415238      -0.30899058      -0.17400101
H        7.49000000       0.89000000       9.89100000       1.70787868      -0.56381673      -0.16040867
H        4.18700000       3.12900000      10.38500000      -0.32692571       0.32076929       0.10003298
H        6.22600000       4.01600000      10.92500000       0.21056084      -0.29340729      -0.10849500
H        7.61200000       2.96300000      10.84200000       0.60170260      -0.05010476       0.05564895
H        3.74200000       0.36200000      10.38300000      -0.13761320      -0.27870287       0.12814576
H        4.02000000       0.78400000       8.69500000      -0.07639135       0.07047833      -0.35204344
H        2.63834300       1.49675000       9.60785000       0.35714911       0.25082701      -0.06483867
C       11.24700000      -0.42600000       8.69400000       0.30148954       0.89447292      -0.31361860
C       10.21400000      -0.01300000       9.73300000       0.75193029      -0.73064867       1.91589351
O        9.20000000       0.61300000       9.35500000      -2.49982183       1.48654937      -1.64298006
O       10.40400000      -0.31300000      10.93100000       0.65286275      -0.45957319       0.42380868
H       11.22600000       0.30100000       7.88000000      -0.05536759       0.15836486      -0.33049230
H       10.99000000      -1.38100000       8.25200000       0.01903172      -0.56707172      -0.01648819
H       12.27414000      -0.41084190       9.08738800      -0.20194758      -0.35717031       0.16306455
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.6002785534 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.4521153909805475 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.34414440      -0.01502930       0.52899160
C        5.89300000       2.10500000      10.26700000       0.05705550      -1.19428300      -0.40130021
N        6.46800000       0.95000000       9.98900000       0.16331685       0.15975693       0.02717455
N        4.58400000       2.24900000      10.11300000      -1.40154337       0.03264753      -0.29688434
N        6.62900000       3.10900000      10.69900000       0.18061872       1.37697758       0.43020242
H        5.91600000       0.16800000       9.69300000      -0.08912151      -0.33969764      -0.18227821
H        7.49000000       0.89000000       9.89100000       1.20022936      -0.51698942      -0.09157667
H        4.18700000       3.12900000      10.38500000      -0.31796585       0.32683760       0.10559126
H        6.22600000       4.01600000      10.92500000       0.21108064      -0.28161129      -0.10641640
H        7.61200000       2.96300000      10.84200000       0.61044778      -0.01989693       0.07322318
H        3.74200000       0.36200000      10.38300000      -0.14136851      -0.27421738       0.13060811
H        4.02000000       0.78400000       8.69500000      -0.07979265       0.07439611      -0.35393197
H        2.63834300       1.49675000       9.60785000       0.36011547       0.24889686      -0.06531599
C       11.47831649      -0.51182972       8.65367702       0.33097677       0.87492896      -0.32549802
C       10.44531649      -0.09882972       9.69267702       0.51360441      -0.58583595       1.82877328
O        9.43131649       0.52717028       9.31467702      -2.44451601       1.42145593      -1.63801061
O       10.63531649      -0.39882972      10.89067702       0.72596925      -0.51889098       0.52407775
H       11.45731649       0.21517028       7.83967702      -0.05486274       0.15985913      -0.32942705
H       11.22131649      -1.46682972       8.21167702       0.02108925      -0.57071547      -0.01767102
H       12.50545649      -0.49667162       9.04706502      -0.18947775      -0.35858929       0.15966835
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.3115292232 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.7014615040648895 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.33341623      -0.03316118       0.52044273
C        5.89300000       2.10500000      10.26700000      -0.00653237      -1.00453795      -0.35331860
N        6.46800000       0.95000000       9.98900000       0.47104796       0.03291116      -0.03767565
N        4.58400000       2.24900000      10.11300000      -1.33084774      -0.01286014      -0.29962581
N        6.62900000       3.10900000      10.69900000       0.17778874       1.32678990       0.41154460
H        5.91600000       0.16800000       9.69300000      -0.07205139      -0.36226978      -0.18775851
H        7.49000000       0.89000000       9.89100000       0.79353080      -0.46154196      -0.03588224
H        4.18700000       3.12900000      10.38500000      -0.31301525       0.33351272       0.10946953
H        6.22600000       4.01600000      10.92500000       0.21187158      -0.27058884      -0.10435613
H        7.61200000       2.96300000      10.84200000       0.60915547       0.00976008       0.08927126
H        3.74200000       0.36200000      10.38300000      -0.14410078      -0.27151816       0.13304260
H        4.02000000       0.78400000       8.69500000      -0.08294422       0.07716246      -0.35547103
H        2.63834300       1.49675000       9.60785000       0.36206729       0.24772247      -0.06576772
C       11.70963297      -0.59765944       8.61335403       0.35744935       0.85657248      -0.33287152
C       10.67663297      -0.18465944       9.65235403       0.32753481      -0.46546125       1.73372422
O        9.66263297       0.44134056       9.27435403      -2.26754680       1.33658044      -1.64321075
O       10.86663297      -0.48465944      10.85035403       0.78426036      -0.56660461       0.60764578
H       11.68863297       0.12934056       7.79935403      -0.05531267       0.16119141      -0.32723107
H       11.45263297      -1.55265944       8.17135403       0.02252734      -0.57372773      -0.01858201
H       12.73677297      -0.58250134       9.00674203      -0.17829873      -0.35993152       0.15661032
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.0558351795 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.950862494024427 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.33239374      -0.03260084       0.51995435
C        5.89300000       2.10500000      10.26700000      -0.08240113      -0.85131495      -0.31501166
N        6.46800000       0.95000000       9.98900000       0.71457998      -0.12870005      -0.09229459
N        4.58400000       2.24900000      10.11300000      -1.33308522      -0.03750281      -0.31340883
N        6.62900000       3.10900000      10.69900000       0.21857970       1.33470233       0.41498292
H        5.91600000       0.16800000       9.69300000      -0.06045866      -0.37491968      -0.18873586
H        7.49000000       0.89000000       9.89100000       0.45312926      -0.40473079      -0.00077446
H        4.18700000       3.12900000      10.38500000      -0.30993549       0.33319002       0.11196196
H        6.22600000       4.01600000      10.92500000       0.21621137      -0.26563177      -0.10149813
H        7.61200000       2.96300000      10.84200000       0.58985666       0.04153468       0.10490527
H        3.74200000       0.36200000      10.38300000      -0.14768959      -0.27431826       0.13580133
H        4.02000000       0.78400000       8.69500000      -0.08604623       0.07695946      -0.35861025
H        2.63834300       1.49675000       9.60785000       0.36291639       0.24577354      -0.06636495
C       11.94094946      -0.68348916       8.57303105       0.37943500       0.83634352      -0.32615146
C       10.90794946      -0.27048916       9.61203105       0.19272743      -0.35793831       1.55409552
O        9.89394946       0.35551084       9.23403105      -2.04870609       1.22741194      -1.58383376
O       11.09794946      -0.57048916      10.81003105       0.81030589      -0.59456990       0.69107617
H       11.91994946       0.04351084       7.75903105      -0.05847885       0.16319620      -0.32061736
H       11.68394946      -1.63848916       8.13103105       0.02369628      -0.57563579      -0.01834808
H       12.96808946      -0.66833106       8.96641905      -0.16703044      -0.36124852       0.15287188
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8404623106 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.20031171854279 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.33839452      -0.01941137       0.52991258
C        5.89300000       2.10500000      10.26700000      -0.15818724      -0.71530628      -0.31094276
N        6.46800000       0.95000000       9.98900000       0.92241453      -0.32109975      -0.12772385
N        4.58400000       2.24900000      10.11300000      -1.38870820      -0.04868368      -0.33334668
N        6.62900000       3.10900000      10.69900000       0.28932217       1.38260043       0.43651110
H        5.91600000       0.16800000       9.69300000      -0.05062105      -0.38049547      -0.18508076
H        7.49000000       0.89000000       9.89100000       0.17521852      -0.35396026       0.01908812
H        4.18700000       3.12900000      10.38500000      -0.30831020       0.32768769       0.11597183
H        6.22600000       4.01600000      10.92500000       0.22119804      -0.26493482      -0.09362987
H        7.61200000       2.96300000      10.84200000       0.55905558       0.07204777       0.12176243
H        3.74200000       0.36200000      10.38300000      -0.15316018      -0.28052822       0.13687446
H        4.02000000       0.78400000       8.69500000      -0.08716849       0.07462977      -0.36441078
H        2.63834300       1.49675000       9.60785000       0.36293453       0.24312416      -0.06651286
C       12.17226594      -0.76931887       8.53270807       0.39153733       0.81704238      -0.30866266
C       11.13926594      -0.35631887       9.57170807       0.11187139      -0.26881974       1.31963101
O       10.12526594       0.26968113       9.19370807      -1.83072233       1.11143527      -1.48263349
O       11.32926594      -0.65631887      10.76970807       0.79896296      -0.60288334       0.77475475
H       12.15126594      -0.04231887       7.71870807      -0.06241186       0.16605810      -0.31297256
H       11.91526594      -1.72431887       8.09070807       0.02499737      -0.57673609      -0.01791320
H       13.19940594      -0.75416077       8.92609607      -0.15661738      -0.36176655       0.14932322
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.6614529744 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.44980360654561 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.34578585      -0.00383099       0.53906116
C        5.89300000       2.10500000      10.26700000      -0.22774561      -0.60987211      -0.30451012
N        6.46800000       0.95000000       9.98900000       1.07968766      -0.49217433      -0.15109173
N        4.58400000       2.24900000      10.11300000      -1.44889759      -0.05444518      -0.35354415
N        6.62900000       3.10900000      10.69900000       0.35859479       1.43343715       0.46283321
H        5.91600000       0.16800000       9.69300000      -0.04385167      -0.38298999      -0.18086601
H        7.49000000       0.89000000       9.89100000      -0.02951935      -0.31255280       0.02776123
H        4.18700000       3.12900000      10.38500000      -0.30728099       0.32365742       0.11591371
H        6.22600000       4.01600000      10.92500000       0.22576028      -0.26421628      -0.08769937
H        7.61200000       2.96300000      10.84200000       0.52857041       0.09847872       0.13514679
H        3.74200000       0.36200000      10.38300000      -0.15691221      -0.28683225       0.13860407
H        4.02000000       0.78400000       8.69500000      -0.08906844       0.07162956      -0.36993109
H        2.63834300       1.49675000       9.60785000       0.36270046       0.24100626      -0.06698838
C       12.40358243      -0.85514859       8.49238508       0.39568919       0.80214417      -0.29190314
C       11.37058243      -0.44214859       9.53138508       0.06861251      -0.20391619       1.11285359
O       10.35658243       0.18385141       9.15338508      -1.64709792       1.01248660      -1.39145650
O       11.56058243      -0.74214859      10.72938508       0.77245197      -0.60206212       0.84460441
H       12.38258243      -0.12814859       7.67838508      -0.06515899       0.16892689      -0.30779636
H       12.14658243      -1.81014859       8.05038508       0.02620888      -0.57748656      -0.01799426
H       13.43072243      -0.83999049       8.88577308      -0.14852921      -0.36138795       0.14700297
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5130935556 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.69933336882864 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.35374022       0.01218831       0.54194124
C        5.89300000       2.10500000      10.26700000      -0.29365954      -0.53888379      -0.26987506
N        6.46800000       0.95000000       9.98900000       1.19829668      -0.63007213      -0.17751501
N        4.58400000       2.24900000      10.11300000      -1.50186573      -0.05806003      -0.37392216
N        6.62900000       3.10900000      10.69900000       0.42040056       1.47911109       0.48810210
H        5.91600000       0.16800000       9.69300000      -0.03978192      -0.38349495      -0.17825621
H        7.49000000       0.89000000       9.89100000      -0.17609655      -0.27872691       0.02815756
H        4.18700000       3.12900000      10.38500000      -0.30671580       0.32328042       0.11033049
H        6.22600000       4.01600000      10.92500000       0.23039129      -0.26256523      -0.08808989
H        7.61200000       2.96300000      10.84200000       0.50118675       0.12110309       0.14309914
H        3.74200000       0.36200000      10.38300000      -0.15760594      -0.29298710       0.14263788
H        4.02000000       0.78400000       8.69500000      -0.09345589       0.06838630      -0.37344316
H        2.63834300       1.49675000       9.60785000       0.36234278       0.23982147      -0.06826090
C       12.63489891      -0.94097831       8.45206210       0.39576870       0.79090710      -0.27773254
C       11.60189891      -0.52797831       9.49106210       0.05213831      -0.16092360       0.94349705
O       10.58789891       0.09802169       9.11306210      -1.50490665       0.93376099      -1.30990758
O       11.79189891      -0.82797831      10.68906210       0.74205155      -0.59557770       0.89657890
H       12.61389891      -0.21397831       7.63806210      -0.06699924       0.17141020      -0.30450809
H       12.37789891      -1.89597831       8.01006210       0.02718557      -0.57802938      -0.01837073
H       13.66203891      -0.92582021       8.84545010      -0.14241516      -0.36064813       0.14553697
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.389301489 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.948896944752651 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.36201778       0.02632900       0.53765622
C        5.89300000       2.10500000      10.26700000      -0.35735533      -0.49500614      -0.20594762
N        6.46800000       0.95000000       9.98900000       1.28614612      -0.73396490      -0.20909149
N        4.58400000       2.24900000      10.11300000      -1.53801286      -0.06556456      -0.39436338
N        6.62900000       3.10900000      10.69900000       0.47213638       1.51154539       0.50865186
H        5.91600000       0.16800000       9.69300000      -0.03863434      -0.38298168      -0.17793478
H        7.49000000       0.89000000       9.89100000      -0.27860140      -0.25035947       0.02359613
H        4.18700000       3.12900000      10.38500000      -0.30757421       0.33048744       0.10134203
H        6.22600000       4.01600000      10.92500000       0.23248318      -0.25697632      -0.09433757
H        7.61200000       2.96300000      10.84200000       0.47859576       0.13977947       0.14587069
H        3.74200000       0.36200000      10.38300000      -0.15542504      -0.29858462       0.14884982
H        4.02000000       0.78400000       8.69500000      -0.10034840       0.06523998      -0.37457863
H        2.63834300       1.49675000       9.60785000       0.36148485       0.24017084      -0.07013562
C       12.86621540      -1.02680803       8.41173911       0.39401719       0.78212346      -0.26548929
C       11.83321540      -0.61380803       9.45073911       0.05137299      -0.13270778       0.80246933
O       10.81921540       0.01219197       9.07273911      -1.39567559       0.87103837      -1.23523439
O       12.02321540      -0.91380803      10.64873911       0.71156854      -0.58595215       0.93498178
H       12.84521540      -0.29980803       7.59773911      -0.06842743       0.17355678      -0.30211152
H       12.60921540      -1.98180803       7.96973911       0.02792528      -0.57837258      -0.01873862
H       13.89335540      -1.01164993       8.80512711      -0.13769347      -0.35980051       0.14454506
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.2850015633 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.198490797924341 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.37025873       0.03679320       0.52726109
C        5.89300000       2.10500000      10.26700000      -0.41874010      -0.46961901      -0.12040590
N        6.46800000       0.95000000       9.98900000       1.34751112      -0.80634360      -0.24293597
N        4.58400000       2.24900000      10.11300000      -1.55215781      -0.08038552      -0.41480523
N        6.62900000       3.10900000      10.69900000       0.51246308       1.52573121       0.52245485
H        5.91600000       0.16800000       9.69300000      -0.04051190      -0.38227501      -0.17992099
H        7.49000000       0.89000000       9.89100000      -0.34726553      -0.22579504       0.01649408
H        4.18700000       3.12900000      10.38500000      -0.31033252       0.34691896       0.09153114
H        6.22600000       4.01600000      10.92500000       0.22989670      -0.24535900      -0.10444081
H        7.61200000       2.96300000      10.84200000       0.46163630       0.15441190       0.14439421
H        3.74200000       0.36200000      10.38300000      -0.15109713      -0.30323069       0.15641170
H        4.02000000       0.78400000       8.69500000      -0.10900300       0.06248358      -0.37354656
H        2.63834300       1.49675000       9.60785000       0.35989764       0.24229754      -0.07224353
C       13.09753188      -1.11263775       8.37141613       0.39169488       0.77482976      -0.25428975
C       12.06453188      -0.69963775       9.41041613       0.05855810      -0.11324835       0.68078827
O       11.05053188      -0.07363775       9.03241613      -1.31009938       0.81985723      -1.16603783
O       12.25453188      -0.99963775      10.60841613       0.68249918      -0.57500845       0.96441802
H       13.07653188      -0.38563775       7.55741613      -0.06978467       0.17546626      -0.29992190
H       12.84053188      -2.06763775       7.92941613       0.02845336      -0.57854165      -0.01893824
H       14.12467188      -1.09747965       8.76480413      -0.13387705      -0.35898331       0.14373335
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.1962812111 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.448111902988495 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.37754720       0.04359837       0.51512072
C        5.89300000       2.10500000      10.26700000      -0.47367109      -0.45303108      -0.03487791
N        6.46800000       0.95000000       9.98900000       1.38861066      -0.85680080      -0.27239639
N        4.58400000       2.24900000      10.11300000      -1.55122778      -0.09896012      -0.43428794
N        6.62900000       3.10900000      10.69900000       0.54284081       1.52685641       0.53011787
H        5.91600000       0.16800000       9.69300000      -0.04442488      -0.38195291      -0.18311568
H        7.49000000       0.89000000       9.89100000      -0.39197710      -0.20464706       0.00900612
H        4.18700000       3.12900000      10.38500000      -0.31420362       0.36755733       0.08382543
H        6.22600000       4.01600000      10.92500000       0.22365429      -0.23011075      -0.11440689
H        7.61200000       2.96300000      10.84200000       0.44973989       0.16517788       0.14117202
H        3.74200000       0.36200000      10.38300000      -0.14643947      -0.30690576       0.16358271
H        4.02000000       0.78400000       8.69500000      -0.11741531       0.06036758      -0.37152548
H        2.63834300       1.49675000       9.60785000       0.35787965       0.24533246      -0.07406850
C       13.32884837      -1.19846747       8.33109315       0.38951719       0.76854351      -0.24401572
C       12.29584837      -0.78546747       9.37009315       0.06823686      -0.09870700       0.57508989
O       11.28184837      -0.15946747       8.99209315      -1.24176287       0.77751437      -1.10303557
O       12.48584837      -1.08546747      10.56809315       0.65619671      -0.56414546       0.98744130
H       13.30784837      -0.47146747       7.51709315      -0.07118391       0.17716960      -0.29769075
H       13.07184837      -2.15346747       7.88909315       0.02879423      -0.57858633      -0.01892994
H       14.35598837      -1.18330937       8.72448115      -0.13071147      -0.35827024       0.14299471
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.1201126211 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=7.697757592338221 pbc="T T T"
C        3.69000000       1.17800000       9.65700000       0.38350043       0.04787129       0.50399312
C        5.89300000       2.10500000      10.26700000      -0.52018448      -0.44024597       0.03892637
N        6.46800000       0.95000000       9.98900000       1.41572337      -0.89417673      -0.29492878
N        4.58400000       2.24900000      10.11300000      -1.54381014      -0.11717377      -0.45207714
N        6.62900000       3.10900000      10.69900000       0.56579697       1.52207410       0.53385264
H        5.91600000       0.16800000       9.69300000      -0.04928940      -0.38205144      -0.18657280
H        7.49000000       0.89000000       9.89100000      -0.42072231      -0.18652066       0.00197465
H        4.18700000       3.12900000      10.38500000      -0.31823617       0.38776721       0.07881884
H        6.22600000       4.01600000      10.92500000       0.21581989      -0.21424380      -0.12238360
H        7.61200000       2.96300000      10.84200000       0.44168674       0.17276817       0.13778616
H        3.74200000       0.36200000      10.38300000      -0.14240354      -0.30984250       0.16956974
H        4.02000000       0.78400000       8.69500000      -0.12455528       0.05884660      -0.36934326
H        2.63834300       1.49675000       9.60785000       0.35581531       0.24846438      -0.07543273
C       13.56016485      -1.28429719       8.29077016       0.38748686       0.76318281      -0.23499964
C       12.52716485      -0.87129719       9.32977016       0.07871107      -0.08787234       0.48493287
O       11.51316485      -0.24529719       8.95177016      -1.18652256       0.74248316      -1.04749047
O       12.71716485      -1.17129719      10.52777016       0.63287983      -0.55387046       1.00532110
H       13.53916485      -0.55729719       7.47677016      -0.07253754       0.17868370      -0.29555378
H       13.30316485      -2.23929719       7.84877016       0.02897402      -0.57854115      -0.01876909
H       14.58730485      -1.26913909       8.68415816      -0.12813309      -0.35760260       0.14237580
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.434099606 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.234635908871504 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000       0.01478298      -0.02673130      -0.06649977
C       25.43700000      -3.85300000      -1.56500000      -2.19596691      -0.40845873      -0.24091970
O       26.43300000      -3.22700000      -1.14000000       2.95246173       0.09947169       0.01044332
O       24.27400000      -3.40300000      -1.47500000      -0.61717201      -0.07186745      -0.23253201
H       26.34900000      -5.06000000      -3.05900000       0.34482881      -0.12896995      -0.16052409
H       24.71500000      -5.57700000      -2.64500000      -0.14184215      -0.08356096       0.07285538
H       26.07672000      -5.94638300      -1.53698600       0.05570445       0.10000252      -0.02955307
C       25.01868999       0.94028982       1.66744602      -0.33311378      -0.17561577      -0.54357879
C       25.44768999      -0.19971018      -0.47955398       0.73865200      -1.41414437       1.40217655
N       25.98668999      -1.23271018       0.14444602      -0.41403746       2.77828796       1.25253205
N       24.98468999       0.83728982       0.20644602      -0.45419181       1.50420659       0.82713143
N       25.36468999      -0.21271018      -1.79455398      -0.10012869       0.42692558      -1.37512881
H       26.14768999      -1.20471018       1.13444602      -0.16631449       0.09122990       0.34376481
H       26.25868999      -2.06271018      -0.39055398       0.26146095      -2.30380404      -1.30570976
H       24.60468999       1.61828982      -0.31055398      -0.05992581       0.06060549       0.01899363
H       25.01468999       0.59228982      -2.29355398      -0.04795805      -0.12465318      -0.11495049
H       25.78768999      -0.97071018      -2.31055398      -0.08126554      -0.33622536      -0.05168432
H       24.80868999       1.97128982       1.96044602      -0.04016367       0.08190611      -0.06323108
H       26.00868999       0.68128982       2.04844602       0.17548997      -0.05440713       0.11839257
H       24.25272999       0.28405892       2.10637702       0.10869947      -0.01419760       0.13802216
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.4095196711 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.484376426240713 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000       0.00273026      -0.06174100      -0.08231323
C       25.43700000      -3.85300000      -1.56500000      -1.81793911      -0.07845036      -0.05356085
O       26.43300000      -3.22700000      -1.14000000       2.62227439       1.03002551       0.59781226
O       24.27400000      -3.40300000      -1.47500000      -0.84403718      -0.04452061      -0.24893233
H       26.34900000      -5.06000000      -3.05900000       0.34135003      -0.12680825      -0.16074181
H       24.71500000      -5.57700000      -2.64500000      -0.14454553      -0.09783094       0.06523007
H       26.07672000      -5.94638300      -1.53698600       0.05243828       0.09605397      -0.02907044
C       25.00884500       1.16864491       1.76872301      -0.33555583      -0.18236146      -0.49605107
C       25.43784500       0.02864491      -0.37827699       0.58372835      -1.17442642       1.04663712
N       25.97684500      -1.00435509       0.24572301      -0.09256694       1.41052472       0.51007664
N       24.97484500       1.06564491       0.30772301      -0.37042039       1.35013080       0.82855842
N       25.35484500       0.01564491      -1.69327699      -0.08450647       0.38053229      -1.23111975
H       26.13784500      -0.97635509       1.23572301      -0.11643521      -0.03844047       0.30546144
H       26.24884500      -1.83435509      -0.28927699       0.13851684      -2.02093547      -1.02508585
H       24.59484500       1.84664491      -0.20927699      -0.04913269       0.04519536       0.00257139
H       25.00484500       0.82064491      -2.19227699      -0.05461016      -0.11775466      -0.12248771
H       25.77784500      -0.74235509      -2.20927699      -0.07967461      -0.39083589      -0.09935094
H       24.79884500       2.19964491       2.06172301      -0.03379450       0.07387408      -0.06191496
H       25.99884500       0.90964491       2.14972301       0.17708496      -0.04464721       0.12127108
H       24.24288500       0.51241401       2.20765401       0.10509551      -0.00758397       0.13301053
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.1715863393 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.734144335052735 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.00720444      -0.09229022      -0.09735001
C       25.43700000      -3.85300000      -1.56500000      -1.54048458       0.16397162       0.08479951
O       26.43300000      -3.22700000      -1.14000000       2.46330385       1.19829533       0.71225161
O       24.27400000      -3.40300000      -1.47500000      -1.01079428      -0.04135087      -0.26208442
H       26.34900000      -5.06000000      -3.05900000       0.33869880      -0.12485425      -0.16116924
H       24.71500000      -5.57700000      -2.64500000      -0.14782331      -0.10965738       0.05846671
H       26.07672000      -5.94638300      -1.53698600       0.05013175       0.09318524      -0.02808354
C       24.99900000       1.39700000       1.87000000      -0.33619998      -0.18683754      -0.45816277
C       25.42800000       0.25700000      -0.27700000       0.46832267      -0.97267440       0.82186186
N       25.96700000      -0.77600000       0.34700000       0.06757647       0.67119693       0.15651319
N       24.96500000       1.29400000       0.40900000      -0.30904297       1.23247290       0.82032107
N       25.34500000       0.24400000      -1.59200000      -0.07478063       0.34361838      -1.13265661
H       26.12800000      -0.74800000       1.33700000      -0.08394056      -0.11621515       0.29214431
H       26.23900000      -1.60600000      -0.18800000       0.05142474      -1.60578117      -0.70496041
H       24.58500000       2.07500000      -0.10800000      -0.04377883       0.03941582      -0.01019538
H       24.99500000       1.04900000      -2.09100000      -0.05891874      -0.11196327      -0.13300817
H       25.76800000      -0.51400000      -2.10800000      -0.07705718      -0.40911834      -0.14881912
H       24.78900000       2.42800000       2.16300000      -0.02975249       0.06857294      -0.06153557
H       25.98900000       1.13800000       2.25100000       0.17795814      -0.03760176       0.12273814
H       24.23304000       0.74076910       2.30893100       0.10236157      -0.00238481       0.12892885
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.8815163103 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.983935517010137 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.01628402      -0.11935261      -0.11233664
C       25.43700000      -3.85300000      -1.56500000      -1.32446867       0.34499724       0.18986761
O       26.43300000      -3.22700000      -1.14000000       2.36636784       1.10438470       0.67714523
O       24.27400000      -3.40300000      -1.47500000      -1.13936889      -0.05125087      -0.27278601
H       26.34900000      -5.06000000      -3.05900000       0.33676363      -0.12311210      -0.16167538
H       24.71500000      -5.57700000      -2.64500000      -0.15126033      -0.11971344       0.05236338
H       26.07672000      -5.94638300      -1.53698600       0.04850762       0.09109153      -0.02686815
C       24.98915500       1.62535509       1.97127699      -0.33583574      -0.18990243      -0.42749986
C       25.41815500       0.48535509      -0.17572301       0.38089171      -0.80276037       0.67964239
N       25.95715500      -0.54764491       0.44827699       0.15428052       0.24205869      -0.01982784
N       24.95515500       1.52235509       0.51027699      -0.26272221       1.13981087       0.80712334
N       25.33515500       0.47235509      -1.49072301      -0.06919197       0.31168821      -1.06489448
H       26.11815500      -0.51964491       1.43827699      -0.06168949      -0.16292551       0.29095501
H       26.22915500      -1.37764491      -0.08672301      -0.00108426      -1.22736215      -0.43940677
H       24.57515500       2.30335509      -0.00672301      -0.04144604       0.03862284      -0.02034127
H       24.98515500       1.27735509      -1.98972301      -0.06187873      -0.10687129      -0.14467866
H       25.75815500      -0.28564491      -2.00672301      -0.07319776      -0.40375402      -0.19414486
H       24.77915500       2.65635509       2.26427699      -0.02709212       0.06487330      -0.06161683
H       25.97915500       1.36635509       2.35227699       0.17852724      -0.03232098       0.12339590
H       24.22319500       0.96912419       2.41020799       0.10018167       0.00179838       0.12558389
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.5976487247 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.233746639606387 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.02457583      -0.14287467      -0.12667042
C       25.43700000      -3.85300000      -1.56500000      -1.15024785       0.48192575       0.27112924
O       26.43300000      -3.22700000      -1.14000000       2.29370442       0.94059550       0.60532708
O       24.27400000      -3.40300000      -1.47500000      -1.24157638      -0.06804811      -0.28187319
H       26.34900000      -5.06000000      -3.05900000       0.33543428      -0.12157948      -0.16227024
H       24.71500000      -5.57700000      -2.64500000      -0.15462966      -0.12830728       0.04690626
H       26.07672000      -5.94638300      -1.53698600       0.04738910       0.08948846      -0.02548417
C       24.97931001       1.85371018       2.07255398      -0.33498138      -0.19215461      -0.40221457
C       25.40831001       0.71371018      -0.07444602       0.31332548      -0.65862905       0.58879798
N       25.94731001      -0.31928982       0.54955398       0.20462919      -0.02606294      -0.11121301
N       24.94531001       1.75071018       0.61155398      -0.22652446       1.06428609       0.79205350
N       25.32531001       0.70071018      -1.38944602      -0.06647447       0.28276270      -1.01819820
H       26.10831001      -0.29128982       1.53955398      -0.04553189      -0.19128515       0.29543094
H       26.21931001      -1.14928982       0.01455398      -0.02858454      -0.92366379      -0.23850401
H       24.56531001       2.53171018       0.09455398      -0.04096362       0.04070778      -0.02880251
H       24.97531001       1.50571018      -1.88844602      -0.06414620      -0.10195896      -0.15637197
H       25.74831001      -0.05728982      -1.90544602      -0.06824883      -0.38457340      -0.23259449
H       24.76931001       2.88471018       2.36555398      -0.02535085       0.06228181      -0.06192792
H       25.96931001       1.59471018       2.45355398       0.17897296      -0.02822307       0.12362162
H       24.21335001       1.19747928       2.51148498       0.09838052       0.00531242       0.12285808
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.3385023881 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.483574974256216 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.03179903      -0.16367972      -0.14063061
C       25.43700000      -3.85300000      -1.56500000      -1.00776979       0.58684647       0.33490802
O       26.43300000      -3.22700000      -1.14000000       2.23286206       0.77721388       0.53437628
O       24.27400000      -3.40300000      -1.47500000      -1.32358341      -0.08816560      -0.28971796
H       26.34900000      -5.06000000      -3.05900000       0.33452822      -0.12031318      -0.16289057
H       24.71500000      -5.57700000      -2.64500000      -0.15786723      -0.13558667       0.04214258
H       26.07672000      -5.94638300      -1.53698600       0.04659999       0.08817127      -0.02394025
C       24.96946501       2.08206527       2.17383096      -0.33395748      -0.19402607      -0.38110997
C       25.39846501       0.94206527       0.02683096       0.26045338      -0.53503745       0.53019406
N       25.93746501      -0.09093473       0.65083096       0.23535818      -0.20539944      -0.15910069
N       24.93546501       1.97906527       0.71283096      -0.19738079       1.00074262       0.77720470
N       25.31546501       0.92906527      -1.28816904      -0.06582195       0.25574602      -0.98650037
H       26.09846501      -0.06293473       1.64083096      -0.03316942      -0.20869137       0.30241715
H       26.20946501      -0.92093473       0.11583096      -0.04012098      -0.69141430      -0.09193791
H       24.55546501       2.76006527       0.19583096      -0.04177162       0.04485904      -0.03642289
H       24.96546501       1.73406527      -1.78716904      -0.06617361      -0.09678583      -0.16746794
H       25.73846501       0.17106527      -1.80416904      -0.06245884      -0.35846910      -0.26344718
H       24.75946501       3.11306527       2.46683096      -0.02424537       0.06059665      -0.06240015
H       25.95946501       1.82306527       2.55483096       0.17943472      -0.02496715       0.12363763
H       24.20350501       1.42583437       2.61276196       0.09688298       0.00835993       0.12068609
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.1076496113 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.733418286779269 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.03777314      -0.18073865      -0.15283819
C       25.43700000      -3.85300000      -1.56500000      -0.88773952       0.66251515       0.38374356
O       26.43300000      -3.22700000      -1.14000000       2.17605209       0.63439949       0.47262313
O       24.27400000      -3.40300000      -1.47500000      -1.38753233      -0.10665508      -0.29504592
H       26.34900000      -5.06000000      -3.05900000       0.33377386      -0.11920578      -0.16358126
H       24.71500000      -5.57700000      -2.64500000      -0.16100694      -0.14153399       0.03803804
H       26.07672000      -5.94638300      -1.53698600       0.04594276       0.08717550      -0.02240545
C       24.95962002       2.31042037       2.27510795      -0.33278054      -0.19593390      -0.36478750
C       25.38862002       1.17042037       0.12810795       0.21747811      -0.42529171       0.49234322
N       25.92762002       0.13742037       0.75210795       0.25582104      -0.34037708      -0.18139179
N       24.92562002       2.20742037       0.81410795      -0.17417951       0.94917803       0.76663104
N       25.30562002       1.15742037      -1.18689205      -0.06822013       0.22810978      -0.97065838
H       26.08862002       0.16542037       1.74210795      -0.02306738      -0.21933524       0.30996659
H       26.19962002      -0.69257963       0.21710795      -0.04185409      -0.51295236       0.01539898
H       24.54562002       2.98842037       0.29710795      -0.04296012       0.05178889      -0.04401425
H       24.95562002       1.96242037      -1.68589205      -0.06766195      -0.09098860      -0.17750288
H       25.72862002       0.39942037      -1.70289205      -0.05604282      -0.32840941      -0.28677314
H       24.74962002       3.34142037       2.56810795      -0.02358620       0.05979909      -0.06297609
H       25.94962002       2.05142037       2.65610795       0.17985177      -0.02221663       0.12393525
H       24.19366002       1.65418947       2.71403895       0.09548503       0.01067252       0.11929501
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.9073116316 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.983274680706614 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.04697711      -0.17864904      -0.15518480
C       25.43700000      -3.85300000      -1.56500000      -0.72530526       0.60405922       0.37206550
O       26.43300000      -3.22700000      -1.14000000       2.04035619       0.53956199       0.42669274
O       24.27400000      -3.40300000      -1.47500000      -1.40770419      -0.07921543      -0.27002536
H       26.34900000      -5.06000000      -3.05900000       0.33105578      -0.11695696      -0.16402126
H       24.71500000      -5.57700000      -2.64500000      -0.16596953      -0.14771955       0.03273865
H       26.07672000      -5.94638300      -1.53698600       0.04320332       0.08795534      -0.02080123
C       24.94977502       2.53877546       2.37638494      -0.32482020      -0.19427369      -0.37457700
C       25.37877502       1.39877546       0.22938494       0.12605606      -0.32510601       0.47145518
N       25.91777502       0.36577546       0.85338494       0.32746196      -0.53348284      -0.15948086
N       24.91577502       2.43577546       0.91538494      -0.17445264       0.95928571       0.79830500
N       25.29577502       1.38577546      -1.08561506      -0.07873289       0.18322050      -1.03749556
H       26.07877502       0.39377546       1.84338494      -0.00779484      -0.22572562       0.30856380
H       26.18977502      -0.46422454       0.31838494      -0.04256240      -0.33638276       0.12095249
H       24.53577502       3.21677546       0.39838494      -0.03501628       0.06578787      -0.05124595
H       24.94577502       2.19077546      -1.58461506      -0.05847545      -0.07583416      -0.18883457
H       25.71877502       0.62777546      -1.60161506      -0.04742696      -0.27470674      -0.29907204
H       24.73977502       3.56977546       2.66938494      -0.02180874       0.05983711      -0.06255187
H       25.93977502       2.27977546       2.75738494       0.17887311      -0.01804756       0.13047981
H       24.18381502       1.88254456       2.81531594       0.09004007       0.00639264       0.12203734
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.7385235753 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.233142590610293 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.05580857      -0.17108762      -0.15378602
C       25.43700000      -3.85300000      -1.56500000      -0.58131702       0.51109991       0.33964965
O       26.43300000      -3.22700000      -1.14000000       1.90181014       0.47931435       0.39802489
O       24.27400000      -3.40300000      -1.47500000      -1.40785744      -0.04363963      -0.23943019
H       26.34900000      -5.06000000      -3.05900000       0.32846862      -0.11484266      -0.16463427
H       24.71500000      -5.57700000      -2.64500000      -0.17072528      -0.15318664       0.02760716
H       26.07672000      -5.94638300      -1.53698600       0.04051124       0.08872440      -0.01949925
C       24.93993003       2.76713055       2.47766193      -0.31509757      -0.19157025      -0.38930336
C       25.36893003       1.62713055       0.33066193       0.02798797      -0.24639176       0.46036261
N       25.90793003       0.59413055       0.95466193       0.40814117      -0.70515029      -0.12851091
N       24.90593003       2.66413055       1.01666193      -0.18011326       0.98079719       0.83549321
N       25.28593003       1.61413055      -0.98433807      -0.08651364       0.14011066      -1.11429129
H       26.06893003       0.62213055       1.94466193       0.00721208      -0.22943826       0.30588142
H       26.17993003      -0.23586945       0.41966193      -0.04441689      -0.19281672       0.20676410
H       24.52593003       3.44513055       0.49966193      -0.02713037       0.07930055      -0.05830437
H       24.93593003       2.41913055      -1.48333807      -0.04840547      -0.05633948      -0.20070586
H       25.70893003       0.85613055      -1.50033807      -0.03837376      -0.22167502      -0.30623660
H       24.72993003       3.79813055       2.77066193      -0.02003956       0.06016482      -0.06202049
H       25.92993003       2.50813055       2.85866193       0.17765801      -0.01428161       0.13769663
H       24.17397003       2.11089965       2.91659293       0.08400960       0.00090806       0.12524293
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5961329345 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.48302068543071 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.06303104      -0.16249435      -0.15099462
C       25.43700000      -3.85300000      -1.56500000      -0.46299967       0.41553878       0.30336215
O       26.43300000      -3.22700000      -1.14000000       1.78280394       0.43911967       0.37890457
O       24.27400000      -3.40300000      -1.47500000      -1.40217679      -0.00869193      -0.21064581
H       26.34900000      -5.06000000      -3.05900000       0.32641089      -0.11289306      -0.16555923
H       24.71500000      -5.57700000      -2.64500000      -0.17532078      -0.15767561       0.02314488
H       26.07672000      -5.94638300      -1.53698600       0.03829224       0.08916945      -0.01819089
C       24.93008503       2.99548564       2.57893892      -0.30554053      -0.18940464      -0.40305294
C       25.35908503       1.85548564       0.43193892      -0.06026893      -0.18323461       0.45475419
N       25.89808503       0.82248564       1.05593892       0.47910854      -0.84670485      -0.09780572
N       24.89608503       2.89248564       1.11793892      -0.18517059       1.00140448       0.86982123
N       25.27608503       1.84248564      -0.88306108      -0.09314183       0.10068928      -1.18331049
H       26.05908503       0.85048564       2.04593892       0.02016475      -0.23080588       0.30356841
H       26.17008503      -0.00751436       0.52093892      -0.04528960      -0.08029537       0.27207594
H       24.51608503       3.67348564       0.60093892      -0.02033887       0.09204692      -0.06543985
H       24.92608503       2.64748564      -1.38206108      -0.03971947      -0.03640469      -0.21113276
H       25.69908503       1.08448564      -1.39906108      -0.02953805      -0.17518621      -0.30980275
H       24.72008503       4.02648564       2.87193892      -0.01868199       0.06079203      -0.06182397
H       25.92008503       2.73648564       2.95993892       0.17586066      -0.01080067       0.14413321
H       24.16412503       2.33925474       3.01786992       0.07857712      -0.00416875       0.12799445
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.4753909764 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.732907830696661 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.06874745      -0.15532656      -0.14871687
C       25.43700000      -3.85300000      -1.56500000      -0.37059648       0.34096991       0.27492736
O       26.43300000      -3.22700000      -1.14000000       1.68474690       0.40744213       0.36365850
O       24.27400000      -3.40300000      -1.47500000      -1.39254489       0.01869988      -0.18749397
H       26.34900000      -5.06000000      -3.05900000       0.32470813      -0.11164204      -0.16612752
H       24.71500000      -5.57700000      -2.64500000      -0.17849777      -0.16129036       0.01957414
H       26.07672000      -5.94638300      -1.53698600       0.03649125       0.08944626      -0.01745855
C       24.92024004       3.22384073       2.68021591      -0.29691993      -0.18784774      -0.41277065
C       25.34924004       2.08384073       0.53321591      -0.13495099      -0.13206680       0.45151490
N       25.88824004       1.05084073       1.15721591       0.53289749      -0.95506663      -0.07370039
N       24.88624004       3.12084073       1.21921591      -0.18547521       1.01091849       0.89545232
N       25.26624004       2.07084073      -0.78178409      -0.09869449       0.06665803      -1.23369191
H       26.04924004       1.07884073       2.14721591       0.03117697      -0.23131608       0.30487829
H       26.16024004       0.22084073       0.62221591      -0.04416944       0.00478574       0.31981766
H       24.50624004       3.90184073       0.70221591      -0.01621432       0.10547350      -0.07344623
H       24.91624004       2.87584073      -1.28078409      -0.03400802      -0.01624068      -0.22160120
H       25.68924004       1.31284073      -1.29778409      -0.02028770      -0.13888479      -0.31270429
H       24.71024004       4.25484073       2.97321591      -0.01745588       0.06187800      -0.06172835
H       25.91024004       2.96484073       3.06121591       0.17472244      -0.00797236       0.14948695
H       24.15428004       2.56760983       3.11914691       0.07381939      -0.00861789       0.13012980
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.3722607997 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.982803051457227 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.07341265      -0.14803780      -0.14575823
C       25.43700000      -3.85300000      -1.56500000      -0.29297357       0.26850244       0.24610376
O       26.43300000      -3.22700000      -1.14000000       1.60027063       0.38605706       0.35292650
O       24.27400000      -3.40300000      -1.47500000      -1.38161765       0.04465404      -0.16637260
H       26.34900000      -5.06000000      -3.05900000       0.32322971      -0.11028653      -0.16679780
H       24.71500000      -5.57700000      -2.64500000      -0.18161418      -0.16426097       0.01648803
H       26.07672000      -5.94638300      -1.53698600       0.03489391       0.08968838      -0.01660099
C       24.91039504       3.45219582       2.78149289      -0.28820582      -0.18681857      -0.42121584
C       25.33939504       2.31219582       0.63449289      -0.20388508      -0.09139960       0.45013052
N       25.87839504       1.27919582       1.25849289       0.57970589      -1.04478346      -0.05138096
N       24.87639504       3.34919582       1.32049289      -0.18424074       1.01861396       0.91878489
N       25.25639504       2.29919582      -0.68050711      -0.10344678       0.03594690      -1.27646054
H       26.03939504       1.30719582       2.24849289       0.04077274      -0.23041907       0.30632760
H       26.15039504       0.44919582       0.72349289      -0.04239163       0.07290146       0.35612796
H       24.49639504       4.13019582       0.80349289      -0.01262108       0.11856202      -0.08177028
H       24.90639504       3.10419582      -1.17950711      -0.02934563       0.00427515      -0.23080539
H       25.67939504       1.54119582      -1.19650711      -0.01102302      -0.10843248      -0.31380274
H       24.70039504       4.48319582       3.07449289      -0.01651246       0.06319122      -0.06195931
H       25.90039504       3.19319582       3.16249289       0.17289808      -0.00519888       0.15424830
H       24.14443504       2.79596492       3.22042389       0.06951933      -0.01275528       0.13178712
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.283584221 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=7.232705517383349 pbc="T T T"
C       25.65400000      -5.20500000      -2.23100000      -0.07701164      -0.14144769      -0.14280134
C       25.43700000      -3.85300000      -1.56500000      -0.22954974       0.20492092       0.22045168
O       26.43300000      -3.22700000      -1.14000000       1.52868993       0.37040271       0.34462456
O       24.27400000      -3.40300000      -1.47500000      -1.36979711       0.06708799      -0.14825066
H       26.34900000      -5.06000000      -3.05900000       0.32191463      -0.10900815      -0.16738145
H       24.71500000      -5.57700000      -2.64500000      -0.18428671      -0.16659603       0.01392968
H       26.07672000      -5.94638300      -1.53698600       0.03347384       0.08995873      -0.01583419
C       24.90055005       3.68055091       2.88276988      -0.27967752      -0.18626508      -0.42746477
C       25.32955005       2.54055091       0.73576988      -0.26637601      -0.05916111       0.44949244
N       25.86855005       1.50755091       1.35976988       0.61775732      -1.11624141      -0.03256894
N       24.86655005       3.57755091       1.42176988      -0.18025487       1.02148660       0.93806925
N       25.24655005       2.52755091      -0.57923012      -0.10744427       0.00894870      -1.30882863
H       26.02955005       1.53555091       2.34976988       0.04912671      -0.22873752       0.30893427
H       26.14055005       0.67755091       0.82476988      -0.03959243       0.12672612       0.38287074
H       24.48655005       4.35855091       0.90476988      -0.01002740       0.13167916      -0.09057240
H       24.89655005       3.33255091      -1.07823012      -0.02615095       0.02497777      -0.23928534
H       25.66955005       1.76955091      -1.09523012      -0.00152467      -0.08439543      -0.31424625
H       24.69055005       4.71155091       3.17576988      -0.01575815       0.06476085      -0.06241988
H       25.89055005       3.42155091       3.26376988       0.17081394      -0.00258637       0.15834054
H       24.13459005       3.02432001       3.32170088       0.06567511      -0.01651077       0.13294069
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.2894487694 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=3.911637245564241 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.91749302      -0.01307912       0.97976456
C       31.01900000     -11.54600000      60.23100000       0.15930957       1.14094872      -1.01979669
N       29.86200000     -11.49700000      60.84900000      -1.23949050      -0.99774146       1.18252303
N       31.29100000     -10.55900000      59.39400000       2.78575208      -2.02478630      -1.05462080
N       31.82000000     -12.58200000      60.45800000       0.70977221      -0.85360608       0.33862873
H       29.30600000     -10.65300000      60.75300000      -0.34430883       0.92659963      -0.10477047
H       29.60200000     -12.19700000      61.53200000       0.01447233       0.03338724      -0.07806569
H       30.57700000      -9.82700000      59.36500000      -1.41575420       1.35014656       0.57428387
H       32.67200000     -12.69900000      59.93600000       0.12649005      -0.18983316       0.02378014
H       31.49700000     -13.30000000      61.09500000       0.33426279      -0.07741387      -0.15765094
H       32.42700000      -9.97000000      57.72400000       0.03030579       0.01446144      -0.14272433
H       33.27200000     -11.11900000      58.79900000       0.19682963      -0.06530720      -0.06155264
H       32.99285000      -9.42516400      59.34181000       0.44226853      -0.00741592      -0.31050909
C       29.25927182      -8.35837272      57.78753400       0.28862041       0.37609784      -0.48575306
C       28.87927182      -8.31037272      59.24853400      -2.99015733       2.07112234      -1.13011838
O       29.49027182      -9.07537272      60.01553400       1.28772129      -1.43524387       1.80178795
O       27.90127182      -7.60237272      59.55853400       0.22997245       0.08453952       0.03079462
H       28.71627182      -9.18237272      57.31853400      -0.12557445      -0.15546186      -0.14890725
H       30.32527182      -8.55737272      57.68153400       0.39825686      -0.01187292      -0.30469341
H       28.99992182      -7.42286772      57.27026400       0.02874434      -0.16554152       0.06759986
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.3603857223 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.158329697640593 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.90172371       0.12871010       0.92032356
C       31.01900000     -11.54600000      60.23100000       0.17600159       1.01636289      -0.93118290
N       29.86200000     -11.49700000      60.84900000      -1.24451297      -0.57300723       1.03535432
N       31.29100000     -10.55900000      59.39400000       1.94256997      -1.35900971      -0.72477895
N       31.82000000     -12.58200000      60.45800000       0.64149945      -0.76740453       0.29703589
H       29.30600000     -10.65300000      60.75300000      -0.40832903       0.83122077      -0.10602299
H       29.60200000     -12.19700000      61.53200000      -0.04405607       0.08643057      -0.06936744
H       30.57700000      -9.82700000      59.36500000      -1.36441762       1.42380935       0.28936412
H       32.67200000     -12.69900000      59.93600000       0.13211265      -0.19358611       0.02260982
H       31.49700000     -13.30000000      61.09500000       0.33184594      -0.08539067      -0.15573867
H       32.42700000      -9.97000000      57.72400000       0.02059284       0.01689826      -0.13274990
H       33.27200000     -11.11900000      58.79900000       0.13770921      -0.06887196      -0.04132607
H       32.99285000      -9.42516400      59.34181000       0.43186679      -0.01598132      -0.31629966
C       29.11013591      -8.17968636      57.69626700       0.28731099       0.37458746      -0.51406445
C       28.73013591      -8.13168636      59.15726700      -2.61724985       1.69236590      -1.03996204
O       29.34113591      -8.89668636      59.92426700       2.05590837      -2.34871777       1.78653479
O       27.75213591      -7.42368636      59.46726700       0.11966767       0.18560274       0.04988769
H       28.56713591      -9.00368636      57.22726700      -0.13385219      -0.15498115      -0.15039346
H       30.17613591      -8.37868636      57.59026700       0.41480759      -0.03474115      -0.25924159
H       28.85078591      -7.24418136      57.17899700       0.02224841      -0.15429644       0.04001794
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.1700065143 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.40539507967846 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.87100741       0.22908970       0.86816072
C       31.01900000     -11.54600000      60.23100000       0.18443116       0.90051754      -0.85458082
N       29.86200000     -11.49700000      60.84900000      -1.25285790      -0.33649210       0.95389649
N       31.29100000     -10.55900000      59.39400000       1.42094902      -0.91036104      -0.56976584
N       31.82000000     -12.58200000      60.45800000       0.58348227      -0.68449169       0.26050929
H       29.30600000     -10.65300000      60.75300000      -0.44451662       0.67564855      -0.06876312
H       29.60200000     -12.19700000      61.53200000      -0.08655168       0.11454391      -0.06068137
H       30.57700000      -9.82700000      59.36500000      -1.13455971       1.30397346       0.04296863
H       32.67200000     -12.69900000      59.93600000       0.13836881      -0.19653967       0.02032466
H       31.49700000     -13.30000000      61.09500000       0.32825666      -0.09280612      -0.15195979
H       32.42700000      -9.97000000      57.72400000       0.01358948       0.01721160      -0.12458035
H       33.27200000     -11.11900000      58.79900000       0.09502809      -0.07214661      -0.02615546
H       32.99285000      -9.42516400      59.34181000       0.42405268      -0.02278433      -0.32054946
C       28.96100000      -8.00100000      57.60500000       0.28842676       0.38067258      -0.55285192
C       28.58100000      -7.95300000      59.06600000      -2.31597445       1.39380103      -0.93543962
O       29.19200000      -8.71800000      59.83300000       2.33878729      -2.64306908       1.81861959
O       27.60300000      -7.24500000      59.37600000       0.00203537       0.28858500       0.06466103
H       28.41800000      -8.82500000      57.13600000      -0.13894671      -0.15551101      -0.15334135
H       30.02700000      -8.20000000      57.49900000       0.41252555      -0.04603752      -0.23067550
H       28.70165000      -7.06549500      57.08773000       0.01448134      -0.14380421       0.02020421
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.8790231591 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.652773983572788 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.83526613       0.29950260       0.82425804
C       31.01900000     -11.54600000      60.23100000       0.19323442       0.79824747      -0.79242718
N       29.86200000     -11.49700000      60.84900000      -1.26086408      -0.19966722       0.90778704
N       31.29100000     -10.55900000      59.39400000       1.10377667      -0.61579259      -0.50382294
N       31.82000000     -12.58200000      60.45800000       0.53487977      -0.60919410       0.22971529
H       29.30600000     -10.65300000      60.75300000      -0.45751204       0.51621801      -0.01867909
H       29.60200000     -12.19700000      61.53200000      -0.11773083       0.12807091      -0.05198146
H       30.57700000      -9.82700000      59.36500000      -0.86179519       1.11018593      -0.12781882
H       32.67200000     -12.69900000      59.93600000       0.14477215      -0.19884630       0.01745339
H       31.49700000     -13.30000000      61.09500000       0.32392248      -0.10079831      -0.14614695
H       32.42700000      -9.97000000      57.72400000       0.00876132       0.01653565      -0.11836809
H       33.27200000     -11.11900000      58.79900000       0.06464319      -0.07433943      -0.01515722
H       32.99285000      -9.42516400      59.34181000       0.41905905      -0.02804159      -0.32357040
C       28.81186409      -7.82231364      57.51373300       0.29197922       0.38824577      -0.59010748
C       28.43186409      -7.77431364      58.97473300      -2.07095515       1.15553756      -0.83449341
O       29.04286409      -8.53931364      59.74173300       2.36361062      -2.62866791       1.82892596
O       27.45386409      -7.06631364      59.28473300      -0.11190680       0.38513074       0.07798340
H       28.26886409      -8.64631364      57.04473300      -0.14203949      -0.15647777      -0.15658864
H       29.87786409      -8.02131364      57.40773300       0.40220156      -0.05148013      -0.21244290
H       28.55251409      -6.88680864      56.99646300       0.00722927      -0.13436929       0.00548146
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.5702881476 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=4.900418928698813 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.79966515       0.34917884       0.78818312
C       31.01900000     -11.54600000      60.23100000       0.20578081       0.70768154      -0.74257051
N       29.86200000     -11.49700000      60.84900000      -1.26809388      -0.11633240       0.88004502
N       31.29100000     -10.55900000      59.39400000       0.91017946      -0.42237577      -0.48101333
N       31.82000000     -12.58200000      60.45800000       0.49440814      -0.54107819       0.20282650
H       29.30600000     -10.65300000      60.75300000      -0.45550678       0.37758047       0.03005677
H       29.60200000     -12.19700000      61.53200000      -0.14074351       0.13202686      -0.04269193
H       30.57700000      -9.82700000      59.36500000      -0.61137768       0.90970119      -0.23130381
H       32.67200000     -12.69900000      59.93600000       0.15145228      -0.20063354       0.01408882
H       31.49700000     -13.30000000      61.09500000       0.31807652      -0.11102448      -0.13704734
H       32.42700000      -9.97000000      57.72400000       0.00554855       0.01548165      -0.11415784
H       33.27200000     -11.11900000      58.79900000       0.04276203      -0.07507642      -0.00737357
H       32.99285000      -9.42516400      59.34181000       0.41645736      -0.03204815      -0.32549582
C       28.66272818      -7.64362728      57.42246600       0.29636601       0.39534135      -0.62149377
C       28.28272818      -7.59562728      58.88346600      -1.86416250       0.95868067      -0.74606550
O       28.89372818      -8.36062728      59.65046600       2.27064035      -2.48234520       1.80654346
O       27.30472818      -6.88762728      59.19346600      -0.21801292       0.47247527       0.09280700
H       28.11972818      -8.46762728      56.95346600      -0.14391037      -0.15748904      -0.15942968
H       29.72872818      -7.84262728      57.31646600       0.38883778      -0.05386563      -0.19997531
H       28.40337818      -6.70812228      56.90519600       0.00096353      -0.12587902      -0.00593228
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.2810237195 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.148291523570566 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.76642732       0.38517155       0.75871653
C       31.01900000     -11.54600000      60.23100000       0.22295109       0.62361295      -0.70056300
N       29.86200000     -11.49700000      60.84900000      -1.27538847      -0.06100909       0.86086519
N       31.29100000     -10.55900000      59.39400000       0.79006408      -0.29182939      -0.47996261
N       31.82000000     -12.58200000      60.45800000       0.46045961      -0.47519486       0.17603910
H       29.30600000     -10.65300000      60.75300000      -0.44466307       0.26628662       0.07170912
H       29.60200000     -12.19700000      61.53200000      -0.15725325       0.12741491      -0.03149843
H       30.57700000      -9.82700000      59.36500000      -0.40505101       0.73166711      -0.28666056
H       32.67200000     -12.69900000      59.93600000       0.16013025      -0.20193247       0.00908375
H       31.49700000     -13.30000000      61.09500000       0.30796338      -0.12716287      -0.12088727
H       32.42700000      -9.97000000      57.72400000       0.00345050       0.01434229      -0.11203416
H       33.27200000     -11.11900000      58.79900000       0.02630155      -0.07428898      -0.00187481
H       32.99285000      -9.42516400      59.34181000       0.41584524      -0.03496600      -0.32630742
C       28.51359227      -7.46494092      57.33119900       0.29886075       0.40196018      -0.64498167
C       28.13359227      -7.41694092      58.79219900      -1.67367778       0.78362585      -0.67721402
O       28.74459227      -8.18194092      59.55919900       2.12820022      -2.28804172       1.75866015
O       27.15559227      -6.70894092      59.10219900      -0.31695946       0.55094860       0.11339635
H       27.97059227      -8.28894092      56.86219900      -0.14496588      -0.15806069      -0.16135899
H       29.57959227      -7.66394092      57.22519900       0.37436291      -0.05440806      -0.18979288
H       28.25424227      -6.52943592      56.81392900      -0.00420335      -0.11813593      -0.01533436
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.0250648029 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.396360398172885 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.73702783       0.41307297       0.73428376
C       31.01900000     -11.54600000      60.23100000       0.24650699       0.53960751      -0.65997370
N       29.86200000     -11.49700000      60.84900000      -1.28393199      -0.01795957       0.84392951
N       31.29100000     -10.55900000      59.39400000       0.71266265      -0.19712316      -0.49218280
N       31.82000000     -12.58200000      60.45800000       0.42959576      -0.40417716       0.14564445
H       29.30600000     -10.65300000      60.75300000      -0.42923901       0.18053110       0.10490997
H       29.60200000     -12.19700000      61.53200000      -0.16811410       0.11349872      -0.01717985
H       30.57700000      -9.82700000      59.36500000      -0.24212000       0.58238843      -0.31090727
H       32.67200000     -12.69900000      59.93600000       0.17484675      -0.20308260      -0.00035795
H       31.49700000     -13.30000000      61.09500000       0.29017382      -0.15392282      -0.09322909
H       32.42700000      -9.97000000      57.72400000       0.00220386       0.01305681      -0.11189160
H       33.27200000     -11.11900000      58.79900000       0.01334698      -0.07301651       0.00235286
H       32.99285000      -9.42516400      59.34181000       0.41688868      -0.03687851      -0.32586982
C       28.36445636      -7.28625456      57.23993200       0.29598510       0.40883590      -0.65877894
C       27.98445636      -7.23825456      58.70093200      -1.47891402       0.61319768      -0.63261512
O       28.59545636      -8.00325456      59.46793200       1.96284126      -2.07732544       1.69251224
O       27.00645636      -6.53025456      59.01093200      -0.41208647       0.62208698       0.14389820
H       27.82145636      -8.11025456      56.77093200      -0.14554446      -0.15783212      -0.16189161
H       29.43045636      -7.48525456      57.13393200       0.36009813      -0.05387210      -0.17919288
H       28.10510636      -6.35074956      56.72266200      -0.00817211      -0.11108612      -0.02346035
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8051596708 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.6445996742594495 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.71341569       0.43614239       0.71404428
C       31.01900000     -11.54600000      60.23100000       0.27679472       0.45797867      -0.61668560
N       29.86200000     -11.49700000      60.84900000      -1.29447375       0.01918983       0.82785179
N       31.29100000     -10.55900000      59.39400000       0.66052126      -0.12402373      -0.51293902
N       31.82000000     -12.58200000      60.45800000       0.39880414      -0.32991500       0.11387645
H       29.30600000     -10.65300000      60.75300000      -0.41249575       0.11452297       0.13084679
H       29.60200000     -12.19700000      61.53200000      -0.17499845       0.09374845      -0.00145217
H       30.57700000      -9.82700000      59.36500000      -0.11618746       0.46090719      -0.31757379
H       32.67200000     -12.69900000      59.93600000       0.19619265      -0.20468174      -0.01485454
H       31.49700000     -13.30000000      61.09500000       0.26662391      -0.18827466      -0.05837366
H       32.42700000      -9.97000000      57.72400000       0.00175158       0.01155821      -0.11322541
H       33.27200000     -11.11900000      58.79900000       0.00332296      -0.07265593       0.00594588
H       32.99285000      -9.42516400      59.34181000       0.41908751      -0.03781941      -0.32431010
C       28.21532045      -7.10756820      57.14866500       0.28753211       0.41510978      -0.66309397
C       27.83532045      -7.05956820      58.60966500      -1.28651775       0.45137298      -0.60913816
O       28.44632045      -7.82456820      59.37666500       1.79668971      -1.87311633       1.61778377
O       26.85732045      -6.35156820      58.91966500      -0.50075767       0.68459614       0.18120303
H       27.67232045      -7.93156820      56.67966500      -0.14587412      -0.15689988      -0.16140570
H       29.28132045      -7.30656820      57.04266500       0.34831318      -0.05307887      -0.16820781
H       27.95597045      -6.17206320      56.63139500      -0.01091309      -0.10466108      -0.03029206
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.6187222884 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=5.892987817628019 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.69578274       0.45507072       0.69757015
C       31.01900000     -11.54600000      60.23100000       0.31102319       0.38600186      -0.57097927
N       29.86200000     -11.49700000      60.84900000      -1.30622107       0.05044476       0.81358437
N       31.29100000     -10.55900000      59.39400000       0.62471507      -0.06759684      -0.53811556
N       31.82000000     -12.58200000      60.45800000       0.36907741      -0.26084889       0.08494493
H       29.30600000     -10.65300000      60.75300000      -0.39708639       0.06424461       0.15051835
H       29.60200000     -12.19700000      61.53200000      -0.17963305       0.07284470       0.01326890
H       30.57700000      -9.82700000      59.36500000      -0.02135687       0.36497238      -0.31554307
H       32.67200000     -12.69900000      59.93600000       0.22008330      -0.20702850      -0.03183463
H       31.49700000     -13.30000000      61.09500000       0.24228397      -0.22314818      -0.02449740
H       32.42700000      -9.97000000      57.72400000       0.00209260       0.00974930      -0.11518223
H       33.27200000     -11.11900000      58.79900000      -0.00416539      -0.07316804       0.00887730
H       32.99285000      -9.42516400      59.34181000       0.42186746      -0.03796336      -0.32197359
C       28.06618454      -6.92888184      57.05739800       0.27708708       0.41898586      -0.66060350
C       27.68618454      -6.88088184      58.51839800      -1.11632586       0.31220609      -0.59993626
O       28.29718454      -7.64588184      59.28539800       1.64827593      -1.69317091       1.54474468
O       26.70818454      -6.17288184      58.82839800      -0.57745808       0.73584055       0.21922462
H       27.52318454      -7.75288184      56.58839800      -0.14600652      -0.15575964      -0.16044485
H       29.13218454      -7.12788184      56.95139800       0.34021068      -0.05269692      -0.15828856
H       27.80683454      -5.99337684      56.54012800      -0.01268072      -0.09897955      -0.03533438
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.4610685095 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.141506759716005 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.68333797       0.46999934       0.68424615
C       31.01900000     -11.54600000      60.23100000       0.34783159       0.32738940      -0.52287693
N       29.86200000     -11.49700000      60.84900000      -1.31927437       0.07591202       0.80205960
N       31.29100000     -10.55900000      59.39400000       0.59953176      -0.02397709      -0.56611966
N       31.82000000     -12.58200000      60.45800000       0.34214774      -0.20160055       0.06018444
H       29.30600000     -10.65300000      60.75300000      -0.38408029       0.02588988       0.16497004
H       29.60200000     -12.19700000      61.53200000      -0.18312841       0.05320462       0.02581607
H       30.57700000      -9.82700000      59.36500000       0.04937226       0.28998742      -0.30992996
H       32.67200000     -12.69900000      59.93600000       0.24322269      -0.21010667      -0.04926215
H       31.49700000     -13.30000000      61.09500000       0.21951807      -0.25518371       0.00455295
H       32.42700000      -9.97000000      57.72400000       0.00318239       0.00761205      -0.11719264
H       33.27200000     -11.11900000      58.79900000      -0.00979166      -0.07382722       0.01106741
H       32.99285000      -9.42516400      59.34181000       0.42496558      -0.03728320      -0.31902491
C       27.91704864      -6.75019548      56.96613100       0.26693544       0.42040020      -0.65397015
C       27.53704864      -6.70219548      58.42713100      -0.97521493       0.19954534      -0.60011525
O       28.14804864      -7.46719548      59.19413100       1.52346396      -1.54249538       1.47878760
O       26.55904864      -5.99419548      58.73713100      -0.64079166       0.77604896       0.25482319
H       27.37404864      -7.57419548      56.49713100      -0.14598836      -0.15465307      -0.15934813
H       28.98304864      -6.94919548      56.86013100       0.33525464      -0.05280325      -0.15007651
H       27.65769864      -5.81469048      56.44886100      -0.01381846      -0.09405908      -0.03859114
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.3275196466 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.3901412514497204 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.67556998       0.48114604       0.67347096
C       31.01900000     -11.54600000      60.23100000       0.38828894       0.28425424      -0.47011248
N       29.86200000     -11.49700000      60.84900000      -1.33538414       0.09614740       0.79443829
N       31.29100000     -10.55900000      59.39400000       0.58084385       0.01058843      -0.59785043
N       31.82000000     -12.58200000      60.45800000       0.31923276      -0.15448540       0.03963439
H       29.30600000     -10.65300000      60.75300000      -0.37336100      -0.00462049       0.17515359
H       29.60200000     -12.19700000      61.53200000      -0.18609565       0.03626210       0.03522690
H       30.57700000      -9.82700000      59.36500000       0.10239633       0.23070009      -0.30375034
H       32.67200000     -12.69900000      59.93600000       0.26375376      -0.21403760      -0.06626089
H       31.49700000     -13.30000000      61.09500000       0.19904988      -0.28348659       0.02706955
H       32.42700000      -9.97000000      57.72400000       0.00503816       0.00513439      -0.11888807
H       33.27200000     -11.11900000      58.79900000      -0.01416576      -0.07410003       0.01249732
H       32.99285000      -9.42516400      59.34181000       0.42838078      -0.03557061      -0.31543481
C       27.76791273      -6.57150912      56.87486400       0.25802719       0.41988910      -0.64518376
C       27.38791273      -6.52350912      58.33586400      -0.86125989       0.11045906      -0.60585572
O       27.99891273      -7.28850912      59.10286400       1.42097744      -1.41874006       1.42112226
O       26.40991273      -5.81550912      58.64586400      -0.69223185       0.80717743       0.28685402
H       27.22491273      -7.39550912      56.40586400      -0.14584059      -0.15369059      -0.15820966
H       28.83391273      -6.77050912      56.76886400       0.33245571      -0.05321003      -0.14350648
H       27.50856273      -5.63600412      56.35759400      -0.01453594      -0.08981689      -0.04041461
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.214086767 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.638878304932434 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.67313950       0.48939384       0.66604829
C       31.01900000     -11.54600000      60.23100000       0.43282771       0.25632200      -0.41267337
N       29.86200000     -11.49700000      60.84900000      -1.36179148       0.11119109       0.79418219
N       31.29100000     -10.55900000      59.39400000       0.56605728       0.04407773      -0.63863942
N       31.82000000     -12.58200000      60.45800000       0.30504744      -0.12688244       0.02555156
H       29.30600000     -10.65300000      60.75300000      -0.36385494      -0.03155397       0.18292552
H       29.60200000     -12.19700000      61.53200000      -0.18888442       0.02469834       0.04044140
H       30.57700000      -9.82700000      59.36500000       0.14409190       0.18210800      -0.29829108
H       32.67200000     -12.69900000      59.93600000       0.27891798      -0.21905009      -0.08105782
H       31.49700000     -13.30000000      61.09500000       0.18306222      -0.30547520       0.04019923
H       32.42700000      -9.97000000      57.72400000       0.00789150       0.00236691      -0.12015259
H       33.27200000     -11.11900000      58.79900000      -0.01765861      -0.07374205       0.01319539
H       32.99285000      -9.42516400      59.34181000       0.43282367      -0.03286116      -0.31155952
C       27.61877682      -6.39282276      56.78359700       0.25049808       0.41803862      -0.63555507
C       27.23877682      -6.34482276      58.24459700      -0.76936472       0.03994866      -0.61400106
O       27.84977682      -7.10982276      59.01159700       1.33738234      -1.31731664       1.37097444
O       26.26077682      -5.63682276      58.55459700      -0.73431825       0.83155262       0.31485757
H       27.07577682      -7.21682276      56.31459700      -0.14561116      -0.15287019      -0.15701509
H       28.68477682      -6.59182276      56.67759700       0.33102850      -0.05378677      -0.13821878
H       27.35942682      -5.45731776      56.26632700      -0.01500554      -0.08615931      -0.04121179
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.1173661601 label=CC chargeA=1 energyA=-6669.20645149176 chargeB=-1 energyB=-6220.48400518575 distance=6.887706811428899 pbc="T T T"
C       32.59000000     -10.26800000      58.76100000      -0.67547662       0.49796535       0.66590576
C       31.01900000     -11.54600000      60.23100000       0.46521004       0.22648834      -0.37384505
N       29.86200000     -11.49700000      60.84900000      -1.40736197       0.12035287       0.80438725
N       31.29100000     -10.55900000      59.39400000       0.55668522       0.09258687      -0.69156763
N       31.82000000     -12.58200000      60.45800000       0.31136931      -0.13106384       0.02447997
H       29.30600000     -10.65300000      60.75300000      -0.35299860      -0.05510572       0.19301531
H       29.60200000     -12.19700000      61.53200000      -0.19068326       0.02157441       0.04430828
H       30.57700000      -9.82700000      59.36500000       0.18089925       0.14212448      -0.29102685
H       32.67200000     -12.69900000      59.93600000       0.28439606      -0.22365073      -0.08737639
H       31.49700000     -13.30000000      61.09500000       0.17777444      -0.31322752       0.04305616
H       32.42700000      -9.97000000      57.72400000       0.01150713       0.00006915      -0.12186087
H       33.27200000     -11.11900000      58.79900000      -0.02002494      -0.07333594       0.01365877
H       32.99285000      -9.42516400      59.34181000       0.43975783      -0.03147117      -0.30989358
C       27.46964091      -6.21413640      56.69232999       0.24398758       0.41570973      -0.62611045
C       27.08964091      -6.16613640      58.15332999      -0.69450481      -0.01714453      -0.62155422
O       27.70064091      -6.93113640      58.92032999       1.26904250      -1.23366099       1.32712521
O       26.11164091      -5.45813640      58.46332999      -0.76948126       0.85136322       0.33848566
H       26.92664091      -7.03813640      56.22332999      -0.14533983      -0.15216913      -0.15583608
H       28.53564091      -6.41313640      56.58632999       0.33050273      -0.05443052      -0.13385341
H       27.21029091      -5.27863140      56.17505999      -0.01526082      -0.08297435      -0.04149787
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.9246626702 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=3.7613583409405105 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.52452169      -0.28619317       0.72096010
C       12.12100000      17.80500000      24.71700000       2.21408214       2.18812285      -0.75915466
O       11.25200000      16.92500000      24.47100000       2.11413223      -1.98302672       2.53485071
O       12.41100000      18.73500000      23.94100000      -0.31893391       0.09595292      -0.18811490
H       13.24200000      18.68100000      26.32900000       0.04176507       0.11901159      -0.01327467
H       13.90100000      17.18800000      25.64900000       0.20824339      -0.20295969       0.07853017
H       12.47004000      17.11600000      26.73359000       0.23600879      -0.11427064       0.10019126
C        9.28616557      17.04075360      21.75593517       0.01022189      -0.12868529       0.99347384
C        8.54316557      16.94475360      24.13793517       0.94362085      -0.02263722      -1.95547121
N        9.48016557      16.99175360      23.21193517      -4.76491835       0.16219278      -3.78728209
N        7.24016557      16.97575360      23.84493517      -1.08905422       0.01892054      -0.14788854
N        8.95616557      16.84975360      25.37793517      -1.26679211      -0.10628742       2.36376708
H       10.43916557      16.97275360      23.55593517       1.83562408       0.22322149       0.42177608
H        6.93016557      16.99275360      22.88193517      -0.03790231       0.01379012       0.18836515
H        6.55916557      16.94475360      24.58693517      -0.20231265       0.01379429      -0.07250211
H        9.96316557      16.79375360      25.50893517       0.79494405      -0.07357183       0.02776080
H        8.29516557      16.74375360      26.13893517       0.12777807       0.02702250      -0.07874070
H        8.24616557      17.20875360      21.47893517      -0.22676782       0.23887852      -0.26094684
H        9.58716557      16.07675360      21.34093517       0.06292919      -0.20953657      -0.23925543
H        9.93345657      17.81936360      21.32608517      -0.15814667       0.02626095       0.07295594
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.5346918468 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.008434058469108 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.45717832      -0.30604280       0.73336053
C       12.12100000      17.80500000      24.71700000       1.66946977       1.86026438      -0.88454898
O       11.25200000      16.92500000      24.47100000      -0.81338486      -1.85076209       0.84621153
O       12.41100000      18.73500000      23.94100000      -0.19513729       0.28617674      -0.23703278
H       13.24200000      18.68100000      26.32900000       0.04877554       0.12391231      -0.00905760
H       13.90100000      17.18800000      25.64900000       0.22160478      -0.19708773       0.08591396
H       12.47004000      17.11600000      26.73359000       0.22814364      -0.10946904       0.08665593
C        9.06558278      16.99637680      21.64696759       0.23083977      -0.14607193       0.87946333
C        8.32258278      16.90037680      24.02896759       0.76661121      -0.04386949      -1.49594302
N        9.25958278      16.94737680      23.10296759      -2.48404797       0.09573326      -2.43095769
N        7.01958278      16.93137680      23.73596759      -0.92983502       0.02406594      -0.22286162
N        8.73558278      16.80537680      25.26896759      -0.92892864      -0.11999976       1.89718002
H       10.21858278      16.92837680      23.44696759       1.93394680       0.24604376       0.85246024
H        6.70958278      16.94837680      22.77296759      -0.05777762       0.01691414       0.18881534
H        6.33858278      16.90037680      24.47796759      -0.18649488       0.01245309      -0.06367508
H        9.74258278      16.74937680      25.39996759       1.03561195       0.02643897       0.13224594
H        8.07458278      16.69937680      26.02996759       0.20468454       0.02546569      -0.04866066
H        8.02558278      17.16437680      21.36996759      -0.18146010       0.23442168      -0.15601577
H        9.36658278      16.03237680      21.23196759       0.06194954      -0.19564380      -0.23116086
H        9.71287378      17.77498680      21.21711759      -0.16739282       0.01705669       0.07760723
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.5274231876 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.255851334685677 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.40132950      -0.31446027       0.74982442
C       12.12100000      17.80500000      24.71700000       1.26542010       1.58882507      -0.97075617
O       11.25200000      16.92500000      24.47100000      -1.96690723      -1.81005264       0.30919771
O       12.41100000      18.73500000      23.94100000      -0.09240703       0.45134851      -0.28006818
H       13.24200000      18.68100000      26.32900000       0.05565854       0.12994510      -0.00223809
H       13.90100000      17.18800000      25.64900000       0.23155387      -0.19346702       0.09088397
H       12.47004000      17.11600000      26.73359000       0.22145245      -0.10632285       0.07844984
C        8.84500000      16.95200000      21.53800000       0.36092414      -0.15640932       0.77987018
C        8.10200000      16.85600000      23.92000000       0.61176197      -0.05370538      -1.21445212
N        9.03900000      16.90300000      22.99400000      -1.34600571       0.10282110      -1.80568371
N        6.79900000      16.88700000      23.62700000      -0.79340257       0.02368493      -0.25965070
N        8.51500000      16.76100000      25.16000000      -0.64408202      -0.12590001       1.62094082
H        9.99800000      16.88400000      23.33800000       1.70755109       0.26043800       0.74690600
H        6.48900000      16.90400000      22.66400000      -0.07036194       0.01965125       0.18574545
H        6.11800000      16.85600000      24.36900000      -0.18206345       0.01110527      -0.05461514
H        9.52200000      16.70500000      25.29100000       1.04864592       0.08905143       0.27528163
H        7.85400000      16.65500000      25.92100000       0.26447430       0.02552964      -0.01551448
H        7.80500000      17.12000000      21.26100000      -0.15696822       0.23294433      -0.09273930
H        9.14600000      15.98800000      21.12300000       0.06102331      -0.18657038      -0.22259280
H        9.49229100      17.73061000      21.10815000      -0.17493800       0.01154325       0.08121065
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12894.280031935 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.503553881387339 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.35575176      -0.31589437       0.76694120
C       12.12100000      17.80500000      24.71700000       0.95525929       1.35221535      -1.03847820
O       11.25200000      16.92500000      24.47100000      -2.29128963      -1.76045920       0.18225512
O       12.41100000      18.73500000      23.94100000      -0.00507030       0.59766514      -0.31911878
H       13.24200000      18.68100000      26.32900000       0.06184794       0.13602021       0.00537219
H       13.90100000      17.18800000      25.64900000       0.23907087      -0.19129135       0.09412720
H       12.47004000      17.11600000      26.73359000       0.21582576      -0.10429758       0.07343542
C        8.62441722      16.90762320      21.42903241       0.43728495      -0.16337958       0.69830249
C        7.88141722      16.81162320      23.81103241       0.48126016      -0.05831989      -1.04739221
N        8.81841722      16.85862320      22.88503241      -0.75736343       0.12568904      -1.51508035
N        6.57841722      16.84262320      23.51803241      -0.67959141       0.02106224      -0.27391103
N        8.29441722      16.71662320      25.05103241      -0.42916165      -0.12687640       1.46400579
H        9.77741722      16.83962320      23.22903241       1.40546307       0.25034604       0.53613276
H        6.26841722      16.85962320      22.55503241      -0.07861232       0.02166134       0.18113630
H        5.89741722      16.81162320      24.26003241      -0.18333030       0.01006571      -0.04607384
H        9.30141722      16.66062320      25.18203241       0.94051350       0.11892595       0.40858788
H        7.63341722      16.61062320      25.81203241       0.30730104       0.02617990       0.01633883
H        7.58441722      17.07562320      21.15203241      -0.14223176       0.23278413      -0.05381600
H        8.92541722      15.94362320      21.01403241       0.05994826      -0.18056810      -0.21551611
H        9.27170822      17.68623320      20.99918241      -0.18137227       0.00847143       0.08275133
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.9610992283 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.751497090066203 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.31869302      -0.31248010       0.78320767
C       12.12100000      17.80500000      24.71700000       0.71018168       1.13963358      -1.09219769
O       11.25200000      16.92500000      24.47100000      -2.25709526      -1.69050868       0.19641113
O       12.41100000      18.73500000      23.94100000       0.07062387       0.72734557      -0.35525506
H       13.24200000      18.68100000      26.32900000       0.06746731       0.14181234       0.01316363
H       13.90100000      17.18800000      25.64900000       0.24491367      -0.19001164       0.09616522
H       12.47004000      17.11600000      26.73359000       0.21099152      -0.10297925       0.07020133
C        8.40383443      16.86324640      21.32006483       0.48319671      -0.16876882       0.63280836
C        7.66083443      16.76724640      23.70206483       0.36970116      -0.06073945      -0.94869559
N        8.59783443      16.81424640      22.77606483      -0.43251767       0.14817694      -1.37459707
N        6.35783443      16.79824640      23.40906483      -0.58448359       0.01785566      -0.27639383
N        8.07383443      16.67224640      24.94206483      -0.27499824      -0.12486786       1.37605163
H        9.55683443      16.79524640      23.12006483       1.12161120       0.22682018       0.33822668
H        6.04783443      16.81524640      22.44606483      -0.08459904       0.02298974       0.17570959
H        5.67683443      16.76724640      24.15106483      -0.18741804       0.00927191      -0.03797811
H        9.08083443      16.61624640      25.07306483       0.78528118       0.12602404       0.51473331
H        7.41283443      16.56624640      25.70306483       0.33636392       0.02683060       0.04507434
H        7.36383443      17.03124640      21.04306483      -0.13226724       0.23318188      -0.02908268
H        8.70483443      15.89924640      20.90506483       0.05871704      -0.17654692      -0.21013258
H        9.05112543      17.64185640      20.89021483      -0.18697717       0.00696028       0.08257973
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.6417526352 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=4.999645142729246 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.28811898      -0.30568602       0.79825392
C       12.12100000      17.80500000      24.71700000       0.51062320       0.94459191      -1.13281032
O       11.25200000      16.92500000      24.47100000      -2.08743016      -1.60679740       0.25293453
O       12.41100000      18.73500000      23.94100000       0.13685490       0.84193762      -0.38925819
H       13.24200000      18.68100000      26.32900000       0.07265372       0.14721934       0.02075202
H       13.90100000      17.18800000      25.64900000       0.24961557      -0.18922421       0.09726704
H       12.47004000      17.11600000      26.73359000       0.20655691      -0.10197987       0.06754006
C        8.18325165      16.81886961      21.21109724       0.51198318      -0.17337082       0.58036133
C        7.44025165      16.72286961      23.59309724       0.27233828      -0.06193547      -0.88954246
N        8.37725165      16.76986961      22.66709724      -0.24015890       0.16707170      -1.30390492
N        6.13725165      16.75386961      23.30009724      -0.50409794       0.01481735      -0.27340795
N        7.85325165      16.62786961      24.83309724      -0.16654766      -0.12103506       1.32695728
H        9.33625165      16.75086961      23.01109724       0.88659457       0.19894469       0.18147458
H        5.82725165      16.77086961      22.33709724      -0.08964785       0.02370175       0.16945893
H        5.45625165      16.72286961      24.04209724      -0.19305701       0.00855014      -0.02985300
H        8.86025165      16.57186961      24.96409724       0.62652264       0.11967150       0.59125694
H        7.19225165      16.52186961      25.59409724       0.35482764       0.02711708       0.07030344
H        7.14325165      16.98686961      20.93409724      -0.12485611       0.23377607      -0.01275032
H        8.48425165      15.85486961      20.79609724       0.05730635      -0.17382975      -0.20622745
H        8.83054265      17.59747961      20.78124724      -0.19196235       0.00645945       0.08119454
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.3487761903 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.247968996564185 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.26214910      -0.29555882       0.81086678
C       12.12100000      17.80500000      24.71700000       0.34186037       0.75825628      -1.15724763
O       11.25200000      16.92500000      24.47100000      -1.88051904      -1.51331328       0.31440509
O       12.41100000      18.73500000      23.94100000       0.19510784       0.94356250      -0.42263603
H       13.24200000      18.68100000      26.32900000       0.07766337       0.15218788       0.02817619
H       13.90100000      17.18800000      25.64900000       0.25343543      -0.18864217       0.09766410
H       12.47004000      17.11600000      26.73359000       0.20204296      -0.10081794       0.06426360
C        7.96266886      16.77449281      21.10212966       0.53134956      -0.17766572       0.53829803
C        7.21966886      16.67849281      23.48412966       0.18455214      -0.06057164      -0.85264148
N        8.15666886      16.72549281      22.55812966      -0.11680591       0.18210251      -1.26840912
N        5.91666886      16.70949281      23.19112966      -0.43434197       0.01216932      -0.26831748
N        7.63266886      16.58349281      24.72412966      -0.08919987      -0.11582051       1.30018792
H        9.11566886      16.70649281      22.90212966       0.70177637       0.17135634       0.06539813
H        5.60666886      16.72649281      22.22812966      -0.09476899       0.02359951       0.16112187
H        5.23566886      16.67849281      23.93312966      -0.20022341       0.00745750      -0.02026001
H        8.63966886      16.52749281      24.85512966       0.48526670       0.10605556       0.64255380
H        6.97166886      16.47749281      25.48512966       0.36461892       0.02660435       0.09258376
H        6.92266886      16.94249281      20.82512966      -0.11906271       0.23433519      -0.00143067
H        8.26366886      15.81049281      20.68712966       0.05569782      -0.17197901      -0.20355794
H        8.60995986      17.55310281      20.67227966      -0.19630050       0.00668215       0.07898108
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12893.0896501194 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.496444811251947 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.23863500      -0.28001340       0.81897402
C       12.12100000      17.80500000      24.71700000       0.19187624       0.55994359      -1.14972697
O       11.25200000      16.92500000      24.47100000      -1.66813568      -1.40103290       0.36259613
O       12.41100000      18.73500000      23.94100000       0.24473620       1.03550299      -0.46193218
H       13.24200000      18.68100000      26.32900000       0.08308216       0.15686928       0.03592068
H       13.90100000      17.18800000      25.64900000       0.25641209      -0.18791731       0.09729401
H       12.47004000      17.11600000      26.73359000       0.19654636      -0.09850820       0.05818435
C        7.74208608      16.73011601      20.99316207       0.54694955      -0.18261069       0.50494457
C        6.99908608      16.63411601      23.37516207       0.09704433      -0.04896869      -0.82700123
N        7.93608608      16.68111601      22.44916207      -0.02368459       0.19196933      -1.25552057
N        5.69608608      16.66511601      23.08216207      -0.37051152       0.00996477      -0.26284114
N        7.41208608      16.53911601      24.61516207      -0.02700958      -0.10945606       1.28969508
H        8.89508608      16.66211601      22.79316207       0.55455688       0.14546255      -0.02003825
H        5.38608608      16.68211601      22.11916207      -0.10180087       0.02141181       0.14613025
H        5.01508608      16.63411601      23.82416207      -0.21099944       0.00445347      -0.00511924
H        8.41908608      16.48311601      24.74616207       0.36587270       0.08701041       0.67466966
H        6.75108608      16.43311601      25.37616207       0.36538692       0.02420252       0.11322315
H        6.70208608      16.89811601      20.71616207      -0.11519815       0.23460244       0.00709593
H        8.04308608      15.76611601      20.57816207       0.05336809      -0.17049229      -0.20242199
H        8.38937708      17.50872601      20.56331207      -0.19985670       0.00760640       0.07587373
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.8656952745 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.74505288404184 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.21841617      -0.25773311       0.81765747
C       12.12100000      17.80500000      24.71700000       0.06368914       0.33431113      -1.08389305
O       11.25200000      16.92500000      24.47100000      -1.45620914      -1.25698468       0.38285305
O       12.41100000      18.73500000      23.94100000       0.27780293       1.11619368      -0.51722346
H       13.24200000      18.68100000      26.32900000       0.08908107       0.16152544       0.04447157
H       13.90100000      17.18800000      25.64900000       0.25855307      -0.18697689       0.09638655
H       12.47004000      17.11600000      26.73359000       0.18943276      -0.09461980       0.04862264
C        7.52150329      16.68573921      20.88419448       0.56460656      -0.19020991       0.48159778
C        6.77850329      16.58973921      23.26619448      -0.00253807      -0.01159939      -0.80686964
N        7.71550329      16.63673921      22.34019448       0.07338768       0.19333257      -1.26744401
N        5.47550329      16.62073921      22.97319448      -0.31713790       0.00911639      -0.25859072
N        7.19150329      16.49473921      24.50619448       0.03874044      -0.10410267       1.30382415
H        8.67450329      16.61773921      22.68419448       0.42772330       0.12144033      -0.08727429
H        5.16550329      16.63773921      22.01019448      -0.11217448       0.01440414       0.12198086
H        4.79450329      16.58973921      23.71519448      -0.22680930      -0.00335257       0.01716738
H        8.19850329      16.43873921      24.63719448       0.25981863       0.06206905       0.69279918
H        6.53050329      16.38873921      25.26719448       0.35828146       0.01810604       0.13237445
H        6.48150329      16.85373921      20.60719448      -0.11472301       0.23436341       0.01432358
H        7.82250329      15.72173921      20.46919448       0.04917858      -0.16859704      -0.20403341
H        8.16879429      17.46434921      20.45434448      -0.20228754       0.00931389       0.07126991
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.6773656391 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=5.9937767370030866 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.17755875      -0.18954708       0.72681690
C       12.12100000      17.80500000      24.71700000       0.12093818      -0.05925948      -0.47097423
O       11.25200000      16.92500000      24.47100000      -1.26513527      -1.01531755       0.20007969
O       12.41100000      18.73500000      23.94100000       0.23840123       1.22876233      -0.77880250
H       13.24200000      18.68100000      26.32900000       0.09707844       0.19379480       0.05660562
H       13.90100000      17.18800000      25.64900000       0.26455416      -0.19502315       0.08302623
H       12.47004000      17.11600000      26.73359000       0.14235947      -0.09265902       0.03773811
C        7.30092051      16.64136241      20.77522690       0.62197895      -0.22450392       0.49211641
C        6.55792051      16.54536241      23.15722690      -0.16883942       0.24378298      -0.77252562
N        7.49492051      16.59236241      22.23122690       0.32085341       0.10585654      -1.41364654
N        5.25492051      16.57636241      22.86422690      -0.34687004      -0.00326828      -0.27834801
N        6.97092051      16.45036241      24.39722690       0.21696832      -0.14119585       1.45930807
H        8.45392051      16.57336241      22.57522690       0.22136113       0.09804013      -0.15989885
H        4.94492051      16.59336241      21.90122690      -0.13229592      -0.02571329       0.07775715
H        4.57392051      16.54536241      23.60622690      -0.23688651      -0.04037733       0.06031952
H        7.97792051      16.39436241      24.52822690       0.09671188       0.00322368       0.68294141
H        6.30992051      16.34436241      25.15822690       0.31762238       0.00394836       0.10795693
H        6.26092051      16.80936241      20.49822690      -0.13305450       0.23694503       0.03834569
H        7.60192051      15.67736241      20.36022690       0.01212386      -0.13895713      -0.21175425
H        7.94821151      17.41997241      20.34537690      -0.21031101       0.01146825       0.06293827
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.5157633701 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.242602554777832 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.19902086      -0.21962487       0.79759456
C       12.12100000      17.80500000      24.71700000      -0.07212314      -0.04678756      -0.86501817
O       11.25200000      16.92500000      24.47100000      -1.10840021      -0.97359089       0.36308635
O       12.41100000      18.73500000      23.94100000       0.28353617       1.21417220      -0.64199958
H       13.24200000      18.68100000      26.32900000       0.09755719       0.16998956       0.05852058
H       13.90100000      17.18800000      25.64900000       0.26133120      -0.18608930       0.09462405
H       12.47004000      17.11600000      26.73359000       0.17708639      -0.08818795       0.03422642
C        7.08033772      16.59698561      20.66625931       0.60250224      -0.21079416       0.46195515
C        6.33733772      16.50098561      23.04825931      -0.19954284       0.10334833      -0.78388242
N        7.27433772      16.54798561      22.12225931       0.28330326       0.18351434      -1.34550810
N        5.03433772      16.53198561      22.75525931      -0.28067357       0.01214492      -0.25972692
N        6.75033772      16.40598561      24.28825931       0.17517426      -0.10358347       1.40189714
H        8.23333772      16.52898561      22.46625931       0.22866139       0.08124412      -0.18486193
H        4.72433772      16.54898561      21.79225931      -0.13145976      -0.00628563       0.08230926
H        4.35333772      16.50098561      23.49725931      -0.25482322      -0.02607318       0.05285152
H        7.75733772      16.34998561      24.41925931       0.07905647       0.01324028       0.70439672
H        6.08933772      16.29998561      25.04925931       0.34399691       0.00023920       0.15957650
H        6.04033772      16.76498561      20.38925931      -0.11863734       0.23346324       0.02503616
H        7.38133772      15.63298561      20.25125931       0.03751118      -0.16408846      -0.21421672
H        7.72762872      17.37559561      20.23640931      -0.20503571       0.01374927       0.05913944
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.3810554246 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.49151858631955 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.20049264      -0.21222207       0.78578852
C       12.12100000      17.80500000      24.71700000      -0.08114254      -0.16115964      -0.76188208
O       11.25200000      16.92500000      24.47100000      -0.98509251      -0.86818306       0.34591765
O       12.41100000      18.73500000      23.94100000       0.26454304       1.23176054      -0.69412000
H       13.24200000      18.68100000      26.32900000       0.09825999       0.17334000       0.06188686
H       13.90100000      17.18800000      25.64900000       0.26194532      -0.18634940       0.09387513
H       12.47004000      17.11600000      26.73359000       0.17371919      -0.08685246       0.03241141
C        6.85975494      16.55260882      20.55729173       0.61783355      -0.22130036       0.45552224
C        6.11675494      16.45660882      22.93929173      -0.28356764       0.16168982      -0.77976292
N        7.05375494      16.50360882      22.01329173       0.36629609       0.17819733      -1.38439953
N        4.81375494      16.48760882      22.64629173      -0.26694977       0.01236471      -0.26285313
N        6.52975494      16.36160882      24.17929173       0.23442561      -0.10523413       1.45146182
H        8.01275494      16.48460882      22.35729173       0.15921619       0.06282215      -0.21722171
H        4.50375494      16.50460882      21.68329173      -0.13920475      -0.01489227       0.06483187
H        4.13275494      16.45660882      23.38829173      -0.27045244      -0.03830225       0.07291924
H        7.53675494      16.30560882      24.31029173       0.01014500      -0.00506237       0.70163248
H        5.86875494      16.25560882      24.94029173       0.33376884      -0.00869694       0.17022065
H        5.81975494      16.72060882      20.28029173      -0.12073234       0.23283155       0.02921484
H        7.16075494      15.58860882      20.14229173       0.03197443      -0.16152666      -0.21925355
H        7.50704594      17.33121882      20.12744173      -0.20449260       0.01677551       0.05381023
20
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12892.2676780833 label=CC chargeA=-1 energyA=-6220.48891391419 chargeB=1 energyB=-6669.20926086133 distance=6.7405148650607 pbc="T T T"
C       12.98100000      17.69200000      25.94800000      -0.20465684      -0.20879396       0.77489349
C       12.12100000      17.80500000      24.71700000      -0.07406187      -0.24280278      -0.67109250
O       11.25200000      16.92500000      24.47100000      -0.88911534      -0.78339650       0.32763136
O       12.41100000      18.73500000      23.94100000       0.24234614       1.23858709      -0.73741840
H       13.24200000      18.68100000      26.32900000       0.09790387       0.17615115       0.06389835
H       13.90100000      17.18800000      25.64900000       0.26225113      -0.18674535       0.09316017
H       12.47004000      17.11600000      26.73359000       0.17139489      -0.08603439       0.03199290
C        6.63917215      16.50823202      20.44832414       0.62928346      -0.23076605       0.44868090
C        5.89617215      16.41223202      22.83032414      -0.35358521       0.21491756      -0.77655509
N        6.83317215      16.45923202      21.90432414       0.42730570       0.17333066      -1.41507016
N        4.59317215      16.44323202      22.53732414      -0.24885732       0.01007956      -0.26579087
N        6.30917215      16.31723202      24.07032414       0.28102862      -0.10445439       1.48792934
H        7.79217215      16.44023202      22.24832414       0.10759492       0.04630070      -0.23998216
H        4.28317215      16.46023202      21.57432414      -0.14595726      -0.02196272       0.04750568
H        3.91217215      16.41223202      23.27932414      -0.28573770      -0.04903540       0.09395175
H        7.31617215      16.26123202      24.20132414      -0.03970395      -0.02142110       0.69643279
H        5.64817215      16.21123202      24.83132414       0.32055445      -0.01705460       0.18072457
H        5.59917215      16.67623202      20.17132414      -0.12215852       0.23214034       0.03270120
H        6.94017215      15.54423202      20.03332414       0.02732817      -0.15908053      -0.22313365
H        7.28646315      17.28684202      20.01847414      -0.20315733       0.02004071       0.04954034
