18
Anti-L1(E=-127.90258883 eV)
H 0.463365517300 5.188862285000 1.341038749000
C 1.158775321000 3.154000180000 1.479155524000
C 0.813597597400 1.863272426000 1.888422528000
N -0.377798938300 1.570867024000 2.447867514000
C -1.287192020000 2.582389498000 2.632233994000
H -2.558983968000 1.060172323000 3.433226012000
H 2.125375082000 3.344264640000 1.037573797000
H -5.654660533000 2.206982169000 3.792357656000
C -2.509387462000 2.119491729000 3.266505140000
O -3.558555226000 4.203527136000 3.520054507000
N -3.515664026000 2.847922603000 3.666161040000
C 0.230730802100 4.180669604000 1.652659224000
C -1.005559288000 3.901095107000 2.236820170000
H 1.501223365000 1.038152137000 1.771317039000
H -1.745049580000 4.667093189000 2.389663528000
C -4.746099426000 2.246188102000 4.374920623000
H -5.033322450000 2.881940537000 5.199373033000
H -4.591424706000 1.296301251000 4.865013166000



18
Syn-L1(E=-127.68934894eV)
H 0.415346241300 5.169251590000 1.308950459000
C 1.124174933000 3.142002603000 1.475379721000
C 0.794539181200 1.857497581000 1.919439263000
N -0.381776041000 1.569928381000 2.508768706000
C -1.295160360000 2.578821405000 2.681523631000
H -3.259871092000 2.888183047000 3.500842181000
H 2.081389612000 3.327532767000 1.011712502000
H -3.856367618000 0.294675071200 5.428827567000
C -2.506678518000 2.134660132000 3.343552695000
O -1.950949353000 -0.144952326300 3.634817742000
N -2.785997315000 0.930401157900 3.755041904000
C 0.194608825700 4.165856827000 1.643540942000
C -1.031253744000 3.888566330000 2.252344281000
H 1.484999953000 1.035189404000 1.805255056000
H -1.773396339000 4.652569845000 2.399353616000
C -4.078081727000 0.623029531400 4.415081637000
H -4.546762631000 -0.182390482700 3.853381073000
H -4.715198338000 1.503544044000 4.424721559000



27
Anti-L2(E=-183.50185822eV)

H 0.304316558600 5.219479682000 1.543563797000
C 1.115929451000 3.220119174000 1.448222058000
C 0.868747956600 1.885657592000 1.766286738000
N -0.271424782700 1.463091237000 2.361675392000
C -1.221086981000 2.392343980000 2.666811594000
H -3.871603436000 0.396601051500 5.122262857000
H -4.763156846000 4.014097898000 5.646330864000
H -3.872562712000 2.636286013000 6.317121145000
C -2.485669411000 2.037578508000 3.292430679000
O -3.494702440000 4.156908687000 3.440215472000
N -3.475268619000 2.816563737000 3.636481131000
C 0.147766938400 4.175008534000 1.769887883000
C -1.027178805000 3.760628285000 2.386568286000
H -5.643461239000 2.612156796000 6.279777647000
H -1.791129142000 4.479318566000 2.646193452000
H -5.875887851000 2.240287340000 2.506686815000
H 2.039950203000 3.502019025000 0.966343278900
H 1.596955971000 1.119502376000 1.543989728000
H -5.977402264000 3.768613042000 3.397465838000
H -6.854246343000 2.343533302000 3.979485531000
H -5.622244183000 0.431452517500 4.986075561000
H -2.606114091000 0.995348891000 3.520112261000
C -4.732139090000 2.265523439000 4.354239700000
C -4.696671787000 0.737608988600 4.497079251000
C -4.751373523000 2.930860447000 5.741495111000
C -5.938220702000 2.687512707000 3.500019271000
H -4.656843387000 0.233504779700 3.531133368000



27
Syn-L2(E=-183.26246506eV) 
H 1.748622944000 0.912676425000 1.629870222000
C 1.187505276000 3.006598196000 1.502228722000
C 0.209502143000 3.947214909000 1.838315112000
N -0.946861754500 3.612238951000 2.494565022000
C -1.177208244000 2.276868794000 2.766768440000
H -3.968347043000 0.382442855000 5.214998429000
H -4.667393430000 4.088738030000 5.517564509000
H -3.841840705000 2.705116709000 6.281259241000
C -2.435990145000 1.864012345000 3.401387414000
O -3.413496007000 3.995303125000 3.245354409000
N -3.450202878000 2.694001316000 3.603494772000
C 0.992166800300 1.663047989000 1.853911145000
C -0.205398871500 1.300261497000 2.484321156000
H -5.635042102000 2.767107212000 6.253294379000
H -0.407534000300 0.261499896100 2.742340168000
H -5.905685156000 2.181939943000 2.494287069000
H 2.093557326000 3.329329592000 0.989395500300
H 0.341560015100 5.004148195000 1.621513864000
H -5.887241826000 3.785789720000 3.292573522000
H -6.867266625000 2.450688926000 3.977514461000
H -5.731614414000 0.491665690000 5.065514248000
H -2.586207370000 0.808547381200 3.623061417000
C -4.743828524000 2.254717243000 4.344082738000
C -4.780923484000 0.733685478200 4.563449431000
C -4.718660759000 3.005471523000 5.690359131000
C -5.926263639000 2.701193316000 3.465290591000
H -4.758848226000 0.182596322600 3.611566401000



21
Syn-L1-HgCl2(E=-135.25310755eV)
H -0.213912410000 5.715550750000 1.242954640000
C 0.911797450000 4.047341220000 2.002891220000
C 0.824675330000 2.753955460000 2.519377020000
N -0.381479590000 2.154256200000 2.685470230000
C -1.538279590000 2.792033250000 2.344664380000
H -3.729792460000 2.406780830000 2.243567410000
H 1.879569910000 4.508636930000 1.845369750000
H -3.924407160000 0.844471330000 5.317216990000
C -2.777683760000 2.108163720000 2.689328570000
O -1.500727390000 1.004136350000 4.224449550000
N -2.711955730000 1.210435220000 3.625532770000
C -0.264784280000 4.717940600000 1.654592390000
C -1.503399700000 4.091373750000 1.830644460000
H 1.715516430000 2.173526810000 2.689184600000
H -2.412459950000 4.614261890000 1.596761700000
C -3.909479640000 0.630321220000 4.229444350000
H -3.901039830000 -0.467671660000 4.072456520000
H -4.841905530000 1.050477430000 3.794062180000
Cl 1.744825135000 -0.754649636700 3.823895166000
Hg -0.274698080000 0.087921420000 2.939203330000
Cl -0.269852902400 -1.869641523000 1.711068019000



24
Syn-L1-2HgCl2(E=-142.20512102eV)
H 0.138901244600 5.718381436000 1.830961105000
C 1.205813048000 3.851021646000 1.914595784000
C 1.085210030000 2.484903066000 2.164193258000
N -0.084519358690 1.922391245000 2.534021048000
C -1.193324382000 2.707592952000 2.662798709000
H -3.344606028000 2.765266275000 2.726666990000
H 2.162529060000 4.259529040000 1.630949539000
H -4.294603407000 0.617696267400 5.066497103000
C -2.501866349000 2.177747236000 3.046098096000
O -1.776182629000 0.289611790000 4.251090812000
N -2.775731923000 1.110936048000 3.725714151000
C 0.080833485670 4.658900790000 2.026947170000
C -1.132294741000 4.078811467000 2.394318844000
H 1.932511768000 1.827868547000 2.075015179000
H -2.022083545000 4.684033756000 2.478462694000
C -4.202729752000 0.623451579400 4.040618894000
H -4.276575893000 -0.331383914800 3.640269139000
H -4.904246001000 1.250681142000 3.614535536000
Cl 1.389668555000 -0.405439649100 4.896977044000
Hg -0.069025968140 -0.386547789400 2.739697057000
Cl -0.301263055500 -2.213702182000 1.121520720000
Cl -1.336468076000 -1.011833523000 7.868684459000
Hg -0.599782476900 0.815768730000 6.380245889000
Cl -0.284449605700 3.251000815000 6.102986092000



21
Anti-L1-O-HgCl2(E=-134.91541947eV)
H -0.192379484100 5.999920596000 3.813434112000
C 0.958498763200 4.225993895000 3.423409916000
C 0.883702881600 2.855439016000 3.175208297000
N -0.295770715200 2.207028572000 3.095086495000
C -1.468953759000 2.906814353000 3.251660831000
H -2.596476622000 1.048426575000 3.355386586000
H 1.923663980000 4.702938877000 3.482704183000
H -5.576375862000 1.765173954000 2.054193691000
C -2.683970509000 2.110598210000 3.199348168000
O -4.184917662000 3.883478684000 2.760178041000
N -3.886846695000 2.550352074000 2.998200456000
C -0.217730978600 4.941986125000 3.601615055000
C -1.443136475000 4.279407018000 3.510049679000
H 1.774379358000 2.264035299000 3.044448703000
H -2.369864167000 4.802611330000 3.663353559000
C -5.072927253000 1.665273228000 3.010628885000
H -5.723751198000 2.007441602000 3.808796373000
H -4.767501662000 0.640283433800 3.181494568000
Cl -5.001282666000 6.803404058000 0.630655979500
Hg -3.977023906000 4.607660641000 0.491080191300
Cl -2.844657985000 2.655196039000 -0.420749438100



21
Anti-L1-N-HgCl2(E=-134.98780140eV)
H -0.192379484100 5.999920596000 3.813434112000
C 0.958498763200 4.225993895000 3.423409916000
C 0.883702881600 2.855439016000 3.175208297000
N -0.295770715200 2.207028572000 3.095086495000
C -1.468953759000 2.906814353000 3.251660831000
H -2.596476622000 1.048426575000 3.355386586000
H 1.923663980000 4.702938877000 3.482704183000
H -5.576375862000 1.765173954000 2.054193691000
C -2.683970509000 2.110598210000 3.199348168000
O -4.184917662000 3.883478684000 2.760178041000
N -3.886846695000 2.550352074000 2.998200456000
C -0.217730978600 4.941986125000 3.601615055000
C -1.443136475000 4.279407018000 3.510049679000
H 1.774379358000 2.264035299000 3.044448703000
H -2.369864167000 4.802611330000 3.663353559000
C -5.072927253000 1.665273228000 3.010628885000
H -5.723751198000 2.007441602000 3.808796373000
H -4.767501662000 0.640283433800 3.181494568000
Cl 2.391135165000 -0.474111856000 2.697904512000
Hg -0.050896332530 -0.087593475060 2.689963950000
Cl -2.099949174000 -1.421661561000 2.364898635000



24
Anti-L1-2HgCl2(E=-141.88285090eV)
H -0.192379484100 5.999920596000 3.813434112000
C 0.958498763200 4.225993895000 3.423409916000
C 0.883702881600 2.855439016000 3.175208297000
N -0.295770715200 2.207028572000 3.095086495000
C -1.468953759000 2.906814353000 3.251660831000
H -2.596476622000 1.048426575000 3.355386586000
H 1.923663980000 4.702938877000 3.482704183000
H -5.576375862000 1.765173954000 2.054193691000
C -2.683970509000 2.110598210000 3.199348168000
O -4.184917662000 3.883478684000 2.760178041000
N -3.886846695000 2.550352074000 2.998200456000
C -0.217730978600 4.941986125000 3.601615055000
C -1.443136475000 4.279407018000 3.510049679000
H 1.774379358000 2.264035299000 3.044448703000
H -2.369864167000 4.802611330000 3.663353559000
C -5.072927253000 1.665273228000 3.010628885000
H -5.723751198000 2.007441602000 3.808796373000
H -4.767501662000 0.640283433800 3.181494568000
Cl 2.391135165000 -0.474111856000 2.697904512000
Hg -0.050896332530 -0.087593475060 2.689963950000
Cl -2.099949174000 -1.421661561000 2.364898635000
Cl -5.001282666000 6.803404058000 0.630655979500
Hg -3.977023906000 4.607660641000 0.491080191300
Cl -2.844657985000 2.655196039000 -0.420749438100



30
Syn-L2-HgCl2(E=-190.84110382eV)
H -0.347087067600 5.719367929000 1.207284360000
C 0.939084016000 4.076715590000 1.746352168000
C 0.967537658200 2.775959946000 2.243471587000
N -0.154969406700 2.122113203000 2.612126804000
C -1.363595210000 2.747524148000 2.498187440000
H -3.514951430000 2.548430052000 2.493615465000
H 1.862521112000 4.563449765000 1.475851157000
C -4.296359372000 0.864527662300 5.638926357000
C -2.614703049000 2.121263821000 2.904587646000
O -1.781805573000 0.507510487800 4.443106661000
N -2.792411716000 1.150835469000 3.745504009000
C -0.288421318300 4.716274063000 1.600580964000
C -1.449552695000 4.041466318000 1.969235253000
H 1.896130547000 2.241165521000 2.354346197000
H -2.415003949000 4.510897490000 1.860584803000
C -4.144519355000 0.671423115300 4.118645047000
C-4.229457838000-0.8339899499003.759455747000
C -5.212261725000 1.475367071000 3.353661154000
Cl 2.131363741000 -0.438096145300 4.577921166000
Hg 0.084509462120 -0.137958758700 3.159133657000
Cl -0.742894951500 -1.780580791000 1.434066966000
H -3.465385441000 0.530564649300 6.242541326000
H -5.220424586000 0.508653420500 6.070037716000
H -4.331854441000 1.919786826000 5.866012676000
H -3.374928832000 -1.247053689000 3.244132037000
H -5.135911421000 -1.153047170000 3.266561852000
H -4.249185486000 -1.419949796000 4.666462846000
H -4.904124848000 2.445541800000 2.992811240000
H -6.175018572000 1.559696641000 3.835727308000
H -5.461863837000 0.961397644400 2.437181905000



33
Syn-L2-2HgCl2(E=-197.78953537eV)
H 0.138901244600 5.718381436000 1.830961105000
C 1.205813048000 3.851021646000 1.914595784000
C 1.085210030000 2.484903066000 2.164193258000
N -0.084519358690 1.922391245000 2.534021048000
C -1.193324382000 2.707592952000 2.662798709000
H -3.344606028000 2.765266275000 2.726666990000
H 2.162529060000 4.259529040000 1.630949539000
C -4.339768377000 0.614866963700 5.570817480000
C -2.501866349000 2.177747236000 3.046098096000
O -1.776182629000 0.289611790000 4.251090812000
N -2.775731923000 1.110936048000 3.725714151000
C 0.080833485670 4.658900790000 2.026947170000
C -1.132294741000 4.078811467000 2.394318844000
H 1.932511768000 1.827868547000 2.075015179000
H -2.022083545000 4.684033756000 2.478462694000
C -4.202729752000 0.623451579400 4.040618894000
C -4.312160882000 -0.791500149200 3.447348549000
C -5.244028685000 1.554482726000 3.408160057000
Cl 1.389668555000 -0.405439649100 4.896977044000
Hg -0.069025968140 -0.386547789400 2.739697057000
Cl -0.301263055500 -2.213702182000 1.121520720000
H -3.645377366000 -0.084782161430 6.030748254000
H -5.353537889000 0.304940664900 5.826174735000
H -4.175272747000 1.613453711000 5.979140373000
H -4.162216364000 -0.773672892300 2.366213418000
H -5.311398290000 -1.175276149000 3.650728779000
H -3.584976698000 -1.460815988000 3.900017798000
H -5.207293040000 2.563208775000 3.820158547000
H -6.228997818000 1.149025318000 3.637723860000
H -5.157234792000 1.594207388000 2.322838401000
Hg -0.599782476900 0.815768730000 6.380245889000
Cl -0.284449605700 3.251000815000 6.102986092000
Cl -1.336468076000 -1.011833523000 7.868684459000



30
Anti-L2-O-HgCl2(E=-190.49217335eV)
 H -0.870325308300 6.030350462000 4.848790249000
C 0.405815969100 4.479333168000 4.072625332000
C 0.438484267300 3.184094637000 3.561473149000
N -0.684358157800 2.439403954000 3.442878805000
C -1.885827884000 2.964966377000 3.827706598000
H -2.951504771000 1.089892883000 4.222526882000
H 1.322851219000 5.039734001000 4.158726365000
C -6.002634425000 1.309622511000 2.033164045000
C -3.055357393000 2.074121851000 3.797685018000
O -4.416800993000 3.659465731000 2.731785877000
N -4.215884214000 2.426058178000 3.340146830000
C -0.814912062000 5.027191740000 4.454927376000
C -1.975584686000 4.264581207000 4.322086028000
H 1.358743548000 2.733170097000 3.229449116000
H -2.936326707000 4.658376604000 4.609953686000
C -5.489379925000 1.557501630000 3.458551774000
C -6.482381947000 2.395160780000 4.283734785000
C -5.159841639000 0.241170579900 4.165421816000
H -4.426170216000 -0.339317282200 3.609437689000
H -5.982777142000 -0.439253392300 4.385697969000
H -4.788420605000 0.376294032000 5.180603527000
Cl -3.890030757000 6.367199877000 0.120205934000
Hg -3.361980664000 4.061707920000 0.671979849100
Cl -2.330623990000 1.859187301000 0.219523161700
H -5.260242165000 0.770875170800 1.443533927000
H -6.248576664000 2.246405718000 1.539690871000
H -6.903015221000 0.698702455100 2.091733854000
H -6.073588338000 2.612489724000 5.271397543000
H -7.396785285000 1.816138799000 4.410448375000
H -6.719709075000 3.328194716000 3.779665424000



30
Anti-L2-N-HgCl2(E=-190.53903062eV)
H -0.870325308300 6.030350462000 4.848790249000
C 0.405815969100 4.479333168000 4.072625332000
C 0.438484267300 3.184094637000 3.561473149000
N -0.684358157800 2.439403954000 3.442878805000
C -1.885827884000 2.964966377000 3.827706598000
H -2.951504771000 1.089892883000 4.222526882000
H 1.322851219000 5.039734001000 4.158726365000
C -6.002634425000 1.309622511000 2.033164045000
C -3.055357393000 2.074121851000 3.797685018000
O -4.416800993000 3.659465731000 2.731785877000
N -4.215884214000 2.426058178000 3.340146830000
C -0.814912062000 5.027191740000 4.454927376000
C -1.975584686000 4.264581207000 4.322086028000
H 1.358743548000 2.733170097000 3.229449116000
H -2.936326707000 4.658376604000 4.609953686000
C -5.489379925000 1.557501630000 3.458551774000
C -6.482381947000 2.395160780000 4.283734785000
C -5.159841639000 0.241170579900 4.165421816000
Cl 1.725021258000 0.630715899800 1.098969963000
Hg -0.489683239300 0.475868974100 2.259696334000
Cl -1.944033238000 -1.454898187000 2.801151620000
H -4.426170216000 -0.339317282200 3.609437689000
H -5.982777142000 -0.439253392300 4.385697969000
H -4.788420605000 0.376294032000 5.180603527000
H -5.260242165000 0.770875170800 1.443533927000
H -6.248576664000 2.246405718000 1.539690871000
H -6.903015221000 0.698702455100 2.091733854000
H -6.073588338000 2.612489724000 5.271397543000
H -7.396785285000 1.816138799000 4.410448375000
H -6.719709075000 3.328194716000 3.779665424000



33
Anti-L2-2HgCl2(E=-197.36175843eV)
H -0.870325308300 6.030350462000 4.848790249000
C 0.405815969100 4.479333168000 4.072625332000
C 0.438484267300 3.184094637000 3.561473149000
N -0.684358157800 2.439403954000 3.442878805000
C -1.885827884000 2.964966377000 3.827706598000
H -2.951504771000 1.089892883000 4.222526882000
H 1.322851219000 5.039734001000 4.158726365000
C -6.002634425000 1.309622511000 2.033164045000
C -3.055357393000 2.074121851000 3.797685018000
O -4.416800993000 3.659465731000 2.731785877000
N -4.215884214000 2.426058178000 3.340146830000
C -0.814912062000 5.027191740000 4.454927376000
C -1.975584686000 4.264581207000 4.322086028000
H 1.358743548000 2.733170097000 3.229449116000
H -2.936326707000 4.658376604000 4.609953686000
C -5.489379925000 1.557501630000 3.458551774000
C -6.482381947000 2.395160780000 4.283734785000
C -5.159841639000 0.241170579900 4.165421816000
Cl 1.725021258000 0.630715899800 1.098969963000
Hg -0.489683239300 0.475868974100 2.259696334000
Cl -1.944033238000 -1.454898187000 2.801151620000
Cl -3.890030757000 6.367199877000 0.120205934000
Hg -3.361980664000 4.061707920000 0.671979849100
Cl -2.330623990000 1.859187301000 0.219523161700
H -5.260242165000 0.770875170800 1.443533927000
H -6.248576664000 2.246405718000 1.539690871000
H -6.903015221000 0.698702455100 2.091733854000
H -6.073588338000 2.612489724000 5.271397543000
H -7.396785285000 1.816138799000 4.410448375000
H -6.719709075000 3.328194716000 3.779665424000
H -4.426170216000 -0.339317282200 3.609437689000
H -5.982777142000 -0.439253392300 4.385697969000
H -4.788420605000 0.376294032000 5.180603527000


