30
3a+
 S      0.24120300    -1.35364700    -0.36681500
 C     -0.95068600    -0.07853300    -0.15778400
 C     -0.62346700     1.25079100    -0.08746600
 C     -1.63766600     2.19587900     0.04575000
 H      0.41314000     1.54626300    -0.14642600
 C     -3.26672000     0.45216600    -0.00175700
 C     -2.94989900     1.81221300     0.08188600
 H     -1.38268700     3.24703200     0.10474700
 H     -3.75440000     2.52997400     0.16041200
 C      1.76592100    -0.48162600    -0.28241700
 C      2.35577200    -0.20004400     0.96617400
 C      2.42126200    -0.16532600    -1.47209800
 C      3.61478200     0.41960500     0.95877300
 C      3.66030800     0.44388200    -1.45546200
 H      1.93876200    -0.40709800    -2.41204400
 C      4.24817300     0.73275400    -0.22576200
 H      4.08856800     0.64808400     1.90734500
 H      4.16349800     0.68843400    -2.38224200
 H      5.22207400     1.20822800    -0.19161700
 N      1.71495100    -0.45768600     2.14364900
 H      2.28164700    -0.47941100     2.97519800
 H      0.97436900    -1.14142300     2.12482900
 N     -4.53252600     0.02800500     0.02707300
 H     -5.26737400     0.71401800     0.04694600
 H     -4.79871000    -0.91113600    -0.20630800
 C     -2.63632800    -1.87965300    -0.10380300
 H     -1.75844800    -2.49484400     0.06477300
 H     -3.33849000    -2.07451300     0.70662100
 H     -3.07912500    -2.14697600    -1.06462200
 N     -2.26396800    -0.46759400    -0.08711800

30
3a+_TS1
 S      0.46085600    -1.20564400    -1.29760400
 C     -0.69574900     0.18641900     0.19025700
 C     -0.64933700     1.49691100    -0.30139400
 C     -1.80500700     2.07623800    -0.76217000
 H      0.30611700     1.99944500    -0.35416700
 C     -3.07959900     0.21007500     0.00880800
 C     -3.02806400     1.43881200    -0.63038900
 H     -1.76496300     3.06719600    -1.19810400
 H     -3.95096000     1.90409500    -0.94575700
 C      1.86983300    -0.51813900    -0.57047600
 C      1.70283500     0.02560000     0.70059500
 C      3.14622600    -0.42693500    -1.12955200
 C      2.70603100     0.63459300     1.42384900
 C      4.17543900     0.16942700    -0.41865000
 H      3.32359400    -0.82703900    -2.12040600
 C      3.96706000     0.70179500     0.84977900
 H      2.52037100     1.04148000     2.41133400
 H      5.16112300     0.22680100    -0.86604600
 H      4.77992500     1.17011600     1.38971300
 N      0.34683300    -0.11983100     1.22932400
 H      0.20187500     0.49684700     2.03472400
 H      0.22241800    -1.08206200     1.55681200
 N     -4.24150300    -0.44093400     0.21044400
 H     -5.08137100     0.06472800    -0.01658500
 H     -4.33801900    -1.10241200     0.96166000
 C     -1.98196500    -1.76497000     0.92642900
 H     -1.05834500    -2.27385600     0.65017500
 H     -2.13823400    -1.79971400     2.00586200
 H     -2.78530800    -2.29612700     0.41986500
 N     -1.92506500    -0.39325600     0.43310100

30
3a+_Int1
 C     -1.02808100    -0.21297900    -0.04459400
 C     -1.14648700    -1.41227900    -0.71965100
 C     -2.40913600    -1.89927800    -1.01400000
 H     -0.25608000    -1.92412800    -1.04998900
 C     -3.40398600     0.02046900    -0.00657100
 C     -3.53876800    -1.19311400    -0.67632000
 H     -2.50445700    -2.83176100    -1.55703600
 H     -4.52898300    -1.53776300    -0.93958000
 C      1.41940200    -0.21893300     0.24080800
 C      2.51705400     0.54027700    -0.19352300
 C      1.62866800    -1.50962700     0.71848600
 C      3.79425500    -0.00396700    -0.13376100
 C      2.90545800    -2.04323700     0.75434400
 H      0.79012900    -2.08760900     1.08627800
 C      3.99383300    -1.29325300     0.33265800
 H      4.63313600     0.59415700    -0.46856000
 H      3.04864800    -3.04895900     1.13128100
 H      4.99388100    -1.70776500     0.36629100
 N     -4.47070600     0.75574800     0.34135900
 H     -5.36844100     0.44975500     0.00658100
 H     -4.39511300     1.73638000     0.54771900
 C     -2.05125800     1.63603500     1.20878300
 H     -1.13725600     1.56844800     1.79137500
 H     -2.04778400     2.55555400     0.62077700
 H     -2.88558500     1.64299700     1.90631800
 N     -2.16138100     0.45707700     0.35414300
 S      2.32014400     2.22490900    -0.70816500
 H      0.19550500     1.39208000     0.23264700
 H      1.58115500     1.99509800    -1.80926700
 N      0.15683200     0.37921600     0.25676200

30
3a+_TS2
 C     -1.02036900    -0.17841000    -0.01416500
 C     -1.08197700    -1.34844600    -0.74413200
 C     -2.32016800    -1.85335400    -1.10588400
 H     -0.16648900    -1.82469400    -1.05906600
 C     -3.40074600    -0.00454300    -0.05464300
 C     -3.47886300    -1.19051000    -0.78062100
 H     -2.37158100    -2.76310000    -1.69170400
 H     -4.44963900    -1.54612200    -1.09604900
 C      1.41231500    -0.17073100     0.32374000
 C      2.50723700     0.54576900    -0.17458800
 C      1.60601600    -1.45400000     0.83137000
 C      3.76693800    -0.04836100    -0.17272900
 C      2.85641900    -2.04178600     0.79928300
 H      0.76440900    -1.98781600     1.25573800
 C      3.94104000    -1.34108800     0.28711500
 H      4.61510700     0.51521600    -0.54304500
 H      2.98643300    -3.04309700     1.19171200
 H      4.92568800    -1.79215300     0.26499000
 N     -4.49953300     0.68609000     0.28510400
 H     -5.37596000     0.36760200    -0.09226600
 H     -4.46101600     1.65950700     0.53240400
 C     -2.13369200     1.59031900     1.27591800
 H     -1.24639300     1.51305000     1.89779100
 H     -2.12030300     2.53351400     0.72672700
 H     -2.99860500     1.55519500     1.93399400
 N     -2.18356800     0.44670800     0.36923100
 S      2.28578700     2.20856500    -0.74046700
 H      0.13270400     1.43244700     0.37196800
 H      3.07300500     2.11419100    -1.82285400
 N      0.13955000     0.42435500     0.36754200

30
4a+
 C      0.98446800     0.18218000     0.05467000
 C      0.97618700     1.26751000    -0.80556000
 C      2.17762900     1.75248200    -1.28645900
 H      0.03170400     1.68890200    -1.11367200
 C      3.36380600     0.06407800    -0.09053500
 C      3.37194900     1.15434000    -0.95219200
 H      2.17471200     2.59261500    -1.97043700
 H      4.31419500     1.49056400    -1.36130900
 C     -1.43732500     0.16471500     0.41013200
 C     -2.43979800    -0.58682200    -0.21021300
 C     -1.72758900     1.41728900     0.93692200
 C     -3.72944800    -0.06434900    -0.28152700
 C     -3.00613000     1.93675400     0.84116100
 H     -0.94030600     1.97440100     1.43128800
 C     -4.00804300     1.18841000     0.23633500
 H     -4.51483000    -0.63875800    -0.75831300
 H     -3.22335900     2.91483700     1.25231200
 H     -5.01551600     1.58099500     0.16589500
 H     -3.26174300    -2.57430500    -1.09640000
 N      4.49824600    -0.55776600     0.27603700
 H      5.34136700    -0.26645700    -0.18961900
 H      4.49229300    -1.51473800     0.58461900
 C      2.20614500    -1.38063400     1.49572300
 H      1.38381600    -1.20287100     2.18392500
 H      2.13374500    -2.38642600     1.07798700
 H      3.12756400    -1.28098800     2.06352800
 N      2.18197700    -0.36146200     0.45044200
 N     -0.14289800    -0.38477700     0.54625700
 H     -0.10405000    -1.34888000     0.84212600
 S     -2.00574800    -2.15478600    -0.88199000

30
3b+
 S      0.33634900     0.61754900    -1.28771300
 C      1.48143800    -0.06616700    -0.14023400
 C      1.10691900    -0.61732300     1.05691000
 C      2.08272300    -1.15122800     1.89658300
 H      0.06298400    -0.63824900     1.33068000
 C      3.76306300    -0.58356800     0.29969700
 C      3.39959500    -1.14233700     1.53046400
 H      1.78989800    -1.58697900     2.84403900
 H      4.17293900    -1.56348000     2.15780000
 C     -1.18253600     0.55945900    -0.40456300
 C     -1.51749900     1.58006600     0.50721900
 C     -2.08273100    -0.45969800    -0.71087900
 C     -2.78738100     1.51675700     1.10188100
 C     -3.32248500    -0.48490500    -0.10868300
 H     -1.79991300    -1.22471800    -1.42276400
 C     -3.67421700     0.50652900     0.80127900
 H     -3.07522900     2.28556500     1.81005800
 H     -4.64961700     0.48695000     1.27154200
 N     -0.63588400     2.56030100     0.85189300
 H     -1.01149600     3.37947800     1.29994400
 H      0.12778000     2.74029700     0.21905300
 N      5.03534200    -0.55111000    -0.09928700
 H      5.73185300    -0.98885700     0.47826300
 H      5.31637700    -0.27864800    -1.02310500
 C      3.23908400     0.56019400    -1.76078300
 H      2.41083800     1.07488600    -2.23553000
 H      4.01797100     1.29594500    -1.55941700
 H      3.60808300    -0.21074400    -2.43923500
 N      2.80405600    -0.04146900    -0.50310700
 Cl    -4.44379400    -1.74899800    -0.48751500

30
3b+_TS1
 S     -0.14110400    -1.04915500    -1.30697600
 C     -1.37149000     0.15573400     0.21304200
 C     -1.28130700     1.51982600    -0.11160600
 C     -2.39524900     2.16951400    -0.57513200
 H     -0.31969400     2.00852800    -0.04118600
 C     -3.73979300     0.24789900    -0.13044800
 C     -3.63191000     1.54253600    -0.60962000
 H     -2.31516300     3.20535500    -0.88245100
 H     -4.52488100     2.05972900    -0.92970900
 C      1.22419000    -0.51059400    -0.40046500
 C      0.96911600    -0.11203400     0.90978900
 C      2.53857800    -0.40888200    -0.85540700
 C      1.93120200     0.37540000     1.76590300
 C      3.51539400     0.06438300     0.00470100
 H      2.79089000    -0.69667300    -1.86739900
 C      3.23596900     0.46244800     1.30676100
 H      1.68669500     0.67841500     2.77717200
 H      4.02248200     0.83533500     1.94813700
 N     -0.42546200    -0.26905300     1.31015100
 H     -0.62987600     0.27912900     2.15153100
 H     -0.60036300    -1.25154300     1.54118500
 N     -4.91744000    -0.40625000    -0.09587800
 H     -5.73518500     0.13592300    -0.31975000
 H     -5.07424500    -1.15288100     0.55913300
 C     -2.73305400    -1.83757900     0.63698100
 H     -1.78713000    -2.32876300     0.41072200
 H     -3.00295100    -1.98459100     1.68413200
 H     -3.47827500    -2.30354400    -0.00528600
 N     -2.62405200    -0.42180000     0.30294700
 Cl     5.14259800     0.17469900    -0.56836200

30
3b+_Int1
 C     -1.66485700    -0.21166300    -0.07973900
 C     -1.63563900    -1.38972300    -0.79814400
 C     -2.82561200    -2.04821400    -1.06404300
 H     -0.69568700    -1.75204700    -1.18486300
 C     -4.04470200    -0.32845400     0.05284900
 C     -4.02957700    -1.52685600    -0.65778700
 H     -2.80702900    -2.96588200    -1.63930600
 H     -4.96987000    -2.00333000    -0.89709000
 C      0.76450100     0.11788300     0.15550200
 C      1.74604200     1.03334500    -0.25452400
 C      1.15580200    -1.14806400     0.58237000
 C      3.08627900     0.67185700    -0.22359600
 C      2.48983800    -1.51046300     0.59653500
 H      0.41204000    -1.85244000     0.93265000
 C      3.45038200    -0.59554100     0.19635400
 H      3.83959400     1.38101800    -0.54102100
 H      2.78122200    -2.49646400     0.93489800
 N     -5.19133100     0.23089100     0.46483500
 H     -6.04880900    -0.19301300     0.15385800
 H     -5.24930600     1.20311600     0.71214600
 C     -2.89248600     1.42107600     1.28822000
 H     -1.95415100     1.46872000     1.83296900
 H     -3.04962100     2.35259000     0.74135300
 H     -3.68823500     1.27804100     2.01581300
 N     -2.86486000     0.27202600     0.38690200
 S      1.32473900     2.69301000    -0.70658000
 H     -0.66824800     1.54503800     0.20626600
 H      0.58906800     2.39752500    -1.79401300
 N     -0.56462900     0.53678300     0.20159400
 Cl     5.12112400    -1.03764900     0.21731400

30
3b+_TS2
 C     -1.64898700    -0.17593800    -0.03386000
 C     -1.54566500    -1.31711400    -0.80108400
 C     -2.69878600    -2.00222500    -1.15165800
 H     -0.57606100    -1.63289300    -1.15389600
 C     -4.02672200    -0.37362400    -0.02289800
 C     -3.93744500    -1.53904800    -0.78192500
 H     -2.62157300    -2.89270100    -1.76358000
 H     -4.84826500    -2.03610300    -1.08500500
 C      0.75624700     0.18804400     0.27871100
 C      1.73447300     1.06289700    -0.20951300
 C      1.13967900    -1.06451000     0.75355400
 C      3.06675000     0.66102500    -0.23076500
 C      2.45695800    -1.47399800     0.70266800
 H      0.39150300    -1.72726200     1.17056700
 C      3.41418700    -0.60528400     0.19897400
 H      3.82923700     1.34041800    -0.58936600
 H      2.74116800    -2.45237000     1.06734200
 N     -5.20876200     0.13274200     0.35531200
 H     -6.03734800    -0.29700800    -0.01937000
 H     -5.30620200     1.08977400     0.64524400
 C     -2.99284400     1.35503800     1.34050200
 H     -2.08357100     1.40464000     1.93213600
 H     -3.15345500     2.30470400     0.82672600
 H     -3.81755700     1.15635500     2.02109100
 N     -2.88475800     0.24794800     0.39379100
 S      1.27905100     2.69010300    -0.73422200
 H     -0.73982800     1.58760300     0.35153500
 H      2.02937700     2.71211600    -1.84662600
 N     -0.58606900     0.59065200     0.34484800
 Cl     5.06928400    -1.09940500     0.13393300

30
4b+
 C     -1.62546200    -0.17908100     0.03688400
 C     -1.48694500    -1.23587800    -0.84571400
 C     -2.62147800    -1.86927700    -1.31857800
 H     -0.50054700    -1.51942800    -1.17935900
 C     -4.00070700    -0.37953700    -0.06727900
 C     -3.87822900    -1.44456900    -0.95254200
 H     -2.51808600    -2.68776500    -2.02066700
 H     -4.77418800    -1.89695900    -1.35326800
 C      0.77621500     0.14617200     0.37874300
 C      1.67674800     1.02892500    -0.22663300
 C      1.22697000    -1.06710200     0.88246300
 C      3.02242800     0.68190700    -0.30581000
 C      2.55814700    -1.42545200     0.78412500
 H      0.52237600    -1.73225100     1.36732000
 C      3.44461300    -0.53654600     0.19398600
 H      3.73684800     1.35030200    -0.76870600
 H      2.90688000    -2.37111700     1.17711100
 H      2.24135900     3.11049700    -1.09607600
 N     -5.19971100     0.07732400     0.33030700
 H     -6.00854100    -0.31514100    -0.12141800
 H     -5.31378300     1.01263100     0.68066300
 C     -3.02383700     1.18219100     1.52574400
 H     -2.16109400     1.13039400     2.18442400
 H     -3.12649300     2.19101900     1.12250500
 H     -3.89736600     0.93029100     2.12203500
 N     -2.87713300     0.19244400     0.46230400
 N     -0.57458000     0.52496600     0.52411200
 H     -0.73689200     1.47078700     0.83601800
 S      1.04909200     2.53737500    -0.87390500
 Cl     5.11724900    -0.95558400     0.07661700

28
3c+
 S      0.37170600     0.81447700     1.57986300
 C     -1.10358700     0.57840000     0.64498900
 C     -1.88387000     1.66760400     0.37922300
 C     -3.09338500     1.50341900    -0.30735000
 H     -1.54713400     2.64532200     0.69268300
 C     -2.64564600    -0.84283200    -0.47118000
 C     -3.46248500     0.26898300    -0.74735900
 H     -3.71752700     2.36376200    -0.51405800
 H     -4.37130600     0.11030700    -1.31169800
 C      1.64927200     0.17389100     0.51578900
 C      1.99439900     0.82275300    -0.69687800
 C      3.32253300    -1.33106700     0.21873200
 C      3.63824400    -0.72502900    -0.98827000
 H      3.87237200    -2.18778800     0.58940300
 H      4.44663300    -1.10670000    -1.60437400
 N      1.33646500     1.90382000    -1.16320700
 H      1.76341300     2.39502500    -1.93161000
 H      0.78320000     2.45054800    -0.52574000
 N     -2.98713700    -2.05995900    -0.88794600
 H     -3.81891000    -2.16499700    -1.44305900
 H     -2.38021900    -2.85671100    -0.81785500
 C     -0.78037100    -1.87746100     0.65778400
 H     -0.07378600    -1.62196700     1.43951900
 H     -1.48960700    -2.60632900     1.04977100
 H     -0.23762900    -2.29502100    -0.19172000
 N     -1.51204100    -0.67787600     0.26038300
 N      2.31688700    -0.87144100     0.95425100
 N      2.99047700     0.33559100    -1.44090200

28
3c+_TS1
 S      0.38327100    -0.91019700    -1.50149700
 C     -0.81026100    -0.55724800     0.38432600
 C     -1.62656300    -1.68252300     0.65185000
 C     -2.97071200    -1.60727000     0.41848100
 H     -1.15204400    -2.61167600     0.93771700
 C     -2.78176500     0.71714600    -0.08324600
 C     -3.56178800    -0.42051400     0.00240900
 H     -3.58283800    -2.49037000     0.55706500
 H     -4.61596700    -0.35551700    -0.22521800
 C      1.79215800    -0.34993400    -0.70035000
 C      1.68960000    -0.14943000     0.67504400
 C      3.93670500     0.36655200    -0.50397200
 C      3.78548600     0.56535400     0.86275500
 H      4.88659600     0.58013100    -0.98284900
 H      4.59327200     0.94009000     1.47838500
 N      0.40265600    -0.51124200     1.28551000
 H      0.21957100     0.09122300     2.09651000
 H      0.48261400    -1.45874000     1.66912400
 N     -3.29995500     1.92072800    -0.39593600
 H     -4.26480000     1.93158400    -0.68103300
 H     -2.73116200     2.64318500    -0.80212000
 C     -0.66586600     1.88970300     0.08528000
 H      0.32075400     1.77964900     0.52121600
 H     -0.53802800     2.14374800    -0.96929800
 H     -1.16602200     2.69871300     0.61479800
 N     -1.44301100     0.66556400     0.23046100
 N      2.95858800    -0.07776800    -1.28619600
 N      2.62368800     0.29416300     1.45961800

28
3c+_Int1
 C     -0.87111200    -0.27635900    -0.19753400
 C     -0.72918500     0.70375200    -1.15051800
 C     -1.86104600     1.36648800    -1.61043600
 H      0.24882000     0.91680500    -1.55508600
 C     -3.23497600     0.00981200    -0.20661100
 C     -3.10815700     1.02395500    -1.15905000
 H     -1.75640000     2.13780600    -2.36352400
 H     -4.00293800     1.49848900    -1.53667200
 C      1.52130900    -0.69307400     0.01418900
 C      2.16388400     0.49981700     0.39872300
 C      3.45933400    -1.44339700    -0.90200000
 C      4.06677600    -0.23367100    -0.61098100
 H      3.99778700    -2.24654500    -1.39202500
 H      5.09532300    -0.03659200    -0.89228400
 N     -4.42999400    -0.37448100     0.25372900
 H     -5.24916800     0.03120400    -0.16545500
 H     -4.56505800    -1.23907500     0.74683800
 C     -2.25754300    -1.52309200     1.40616100
 H     -1.33019000    -1.55756000     1.96911800
 H     -3.03527200    -1.16348100     2.07672800
 H     -2.50726100    -2.52065600     1.04087000
 N     -2.11392500    -0.57879300     0.30098500
 S      1.44308200     1.78272800     1.35057600
 N      2.18509700    -1.65476800    -0.59787500
 N      3.42238300     0.71880100     0.04919800
 H      0.35918200     1.09990100     1.74856400
 H      0.03322800    -1.97348300     0.44516300
 N      0.18314300    -0.97873700     0.33351900

28
3c+_TS2
 C      0.97615300    -0.11049100    -0.03633000
 C      0.93581000    -1.17033400     0.85111000
 C      2.12367700    -1.68220500     1.34042200
 H     -0.01548000    -1.59353700     1.13268800
 C      3.35940100    -0.10954400     0.04292600
 C      3.33634100    -1.17862200     0.93108200
 H      2.09665700    -2.51437300     2.03336000
 H      4.27323500    -1.60281700     1.26361100
 C     -1.41793100    -0.16285600    -0.45218900
 C     -2.47870900     0.50073100     0.18448200
 C     -2.78028000    -1.91081200    -0.92835000
 C     -3.83590700    -1.24989700    -0.31777000
 H     -2.90547300    -2.89142100    -1.37304900
 H     -4.82369100    -1.69591700    -0.27136500
 N      4.51387600     0.43481500    -0.37827200
 H      5.36002900    -0.03071400    -0.09575200
 H      4.57216100     0.92529700    -1.25402300
 C      2.22189100     1.66706500    -1.17907400
 H      1.37050600     2.29553700    -0.93139600
 H      3.10922500     2.23464500    -0.91319200
 H      2.22979000     1.44307300    -2.24715700
 N      2.18186000     0.44527100    -0.37918600
 S     -2.36499900     2.06931600     0.95095600
 N     -1.57949100    -1.35200600    -0.99551400
 N     -3.68346400    -0.05593000     0.23321900
 H     -1.04731500     2.23441200     0.75987800
 H     -0.04186300     1.06419000    -1.35766900
 N     -0.14427800     0.45133200    -0.56297200

28
4c+
 C     -1.04359600    -0.23405500    -0.06622700
 C     -1.21898500    -1.48868700    -0.60876000
 C     -2.50783900    -1.95222100    -0.82372300
 H     -0.35584100    -2.07511200    -0.87571200
 C     -3.40457500     0.09597400     0.00644800
 C     -3.60018300    -1.17085900    -0.53899200
 H     -2.65131400    -2.93303100    -1.26039200
 H     -4.60872200    -1.50002400    -0.74650100
 C      1.41525000    -0.26378800     0.17195000
 C      2.57169000     0.48527900    -0.14346700
 C      2.71802000    -2.05217200     0.65362400
 C      3.85245700    -1.30968900     0.39171300
 H      2.78019900    -3.08988100     0.96137800
 H      4.84407200    -1.73481500     0.49609400
 H      3.70371700     2.43536600    -0.55499900
 N     -4.43465300     0.90233200     0.30407500
 H     -5.35118000     0.59647600     0.02396500
 H     -4.31885700     1.89702700     0.39081900
 C     -1.96601600     1.75760500     1.04519200
 H     -1.06393200     1.69395700     1.64710200
 H     -1.91364300     2.62072900     0.37890300
 H     -2.80070900     1.87026900     1.73258700
 N     -2.13795700     0.51387400     0.29791600
 N      0.17332400     0.35715100     0.11763300
 H      0.20125800     1.36573100     0.14179200
 S      2.40752800     2.13532300    -0.73137800
 N      1.50313600    -1.51850500     0.55519500
 N      3.77003000    -0.04287800    -0.01189600

28
4c+_TS3
 C     -1.12304300    -0.27519200    -0.06671400
 C     -1.37556000    -1.60628000    -0.31388100
 C     -2.69409700    -2.03650200    -0.38624200
 H     -0.54798300    -2.27768100    -0.46496500
 C     -3.46224400     0.18799000    -0.00311900
 C     -3.73653400    -1.15630800    -0.25460700
 H     -2.89768000    -3.08086200    -0.58903700
 H     -4.76679600    -1.46710300    -0.35746000
 C      1.35808000    -0.32105900     0.04525300
 C      2.49736600     0.50155500    -0.09631600
 C      2.71584000    -2.13018600     0.37890100
 C      3.85364200    -1.36099400     0.24480800
 H      2.78362200    -3.19382400     0.57172100
 H      4.85606500    -1.75924900     0.31989300
 H      4.10576100     1.23984900    -0.21135400
 N     -4.44414500     1.08944800     0.13634900
 H     -5.38432400     0.77655100    -0.03742400
 H     -4.28328400     2.07345200     0.01037700
 C     -1.91615600     1.95426100     0.62391200
 H     -1.00295000     1.97253300     1.21216800
 H     -1.84079300     2.65447800    -0.21025000
 H     -2.72556400     2.25347700     1.28538500
 N     -2.16942000     0.59171900     0.15840400
 N      0.12146500     0.28956800    -0.04137200
 H      0.18076500     1.28172500    -0.21441800
 S      2.74389100     2.17777700    -0.38389000
 N      1.49013900    -1.60738100     0.27913500
 N      3.70440800    -0.05785300     0.00971800

28
4c'+
 C     -1.05903800    -0.31580200    -0.06093100
 C     -1.29472800    -1.65438100    -0.28533000
 C     -2.60743400    -2.10418700    -0.34604500
 H     -0.45652200    -2.31486000    -0.42719200
 C     -3.40386600     0.11539400     0.01132500
 C     -3.66073700    -1.23665700    -0.21964500
 H     -2.79807800    -3.15416200    -0.53184700
 H     -4.68742400    -1.56291900    -0.30971400
 C      1.41506600    -0.31482600     0.03434000
 C      2.51128700     0.63179900    -0.10291100
 C      2.84094500    -2.07418100     0.33596100
 C      3.92729000    -1.26862000     0.22278300
 H      2.95084300    -3.13643400     0.50757600
 H      4.95122400    -1.60380100     0.29067500
 N     -4.39945400     1.00194800     0.14761400
 H     -5.33592100     0.67229000    -0.01426900
 H     -4.25586100     1.98808600     0.01969100
 C     -1.87812500     1.91908100     0.57914100
 H     -0.95242600     1.96903900     1.14523500
 H     -1.82993800     2.59748200    -0.27452200
 H     -2.67880000     2.22169900     1.24983400
 N     -2.11657800     0.54120200     0.15265000
 N      1.58440300    -1.58829900     0.23839300
 N      0.17485700     0.26408300    -0.04768300
 H      0.26825400     1.26745400    -0.21868800
 S      2.29996400     2.26867400    -0.36579400
 N      3.72226800     0.05317600     0.00684100
 H      4.52279600     0.66684200    -0.08090500

28
3d+
 S      0.28513100    -0.87160500     1.62892700
 C      1.71738100    -0.39846000     0.71474000
 C      2.74607500    -1.29062400     0.61495000
 C      3.92070900    -0.92288700    -0.05442700
 H      2.63359200    -2.27578700     1.04395500
 C      2.94380200     1.21054200    -0.52993900
 C      4.01341100     0.30204700    -0.64030400
 H      4.74041200    -1.62617100    -0.13094700
 H      4.88960000     0.60573200    -1.19722200
 C     -1.03292900    -0.70542700     0.44685300
 C     -1.14293800    -1.56376100    -0.67347600
 C     -2.98452100     0.29218300    -0.10017400
 C     -3.09466300    -0.51514400    -1.22806200
 H     -3.93605400    -0.41783800    -1.90562400
 N     -0.22639800    -2.50278400    -0.97479100
 H     -0.47530600    -3.17126400    -1.68525300
 H      0.41477900    -2.80857100    -0.26324000
 N      3.01350200     2.41567700    -1.08881700
 H      3.83099600     2.65650500    -1.62221000
 H      2.24031500     3.05508400    -1.12382800
 C      0.82854500     1.89489000     0.40732300
 H      0.14893200     1.56520300     1.18493400
 H      1.32423000     2.80662200     0.74099100
 H      0.26385200     2.08335900    -0.50719300
 N      1.84018300     0.86536900     0.18434300
 N     -1.96007600     0.19490200     0.71216600
 N     -2.18504300    -1.42730200    -1.50135700
 Cl    -4.20599200     1.46068300     0.25512400

28
3d+_TS1
 S     -0.16771000    -0.70684500    -1.50536600
 C     -1.49829700    -0.60266800     0.25960300
 C     -2.37658800    -1.71943500     0.26818000
 C     -3.69515400    -1.54076900    -0.03469000
 H     -1.95551000    -2.70612900     0.40847500
 C     -3.39329100     0.82317300    -0.10967900
 C     -4.21624000    -0.27287300    -0.27128900
 H     -4.34523700    -2.40549100    -0.09447900
 H     -5.24904400    -0.12018600    -0.54878200
 C      1.18823100    -0.39691000    -0.50969500
 C      0.96636900    -0.40301800     0.86496800
 C      3.33636100     0.09990600    -0.02726200
 C      3.08409200     0.10568000     1.34477300
 H      3.85792300     0.31675300     2.07050600
 N     -0.38977200    -0.75555100     1.29042100
 H     -0.64047400    -0.24718200     2.14560900
 H     -0.40428100    -1.74606200     1.55580500
 N     -3.84563100     2.08653500    -0.23758500
 H     -4.78685900     2.18971900    -0.57799200
 H     -3.22408800     2.83827700    -0.48034100
 C     -1.24906500     1.84998900     0.37873500
 H     -0.29944100     1.62410500     0.85201500
 H     -1.03790800     2.26442800    -0.60954400
 H     -1.75264000     2.58683600     1.00224200
 N     -2.08030400     0.65746500     0.27188800
 N      2.42251000    -0.13481000    -0.94309000
 N      1.85714200    -0.15968300     1.77925600
 Cl     4.93498900     0.42343000    -0.57327900

28
3d+_Int1
 C     -1.52128300    -0.27942800    -0.18753100
 C     -1.30102300     0.68581200    -1.14000000
 C     -2.39052600     1.35113600    -1.69111500
 H     -0.29430100     0.88538500    -1.47494800
 C     -3.87456200     0.02056800    -0.37752900
 C     -3.67002100     1.02115600    -1.33110400
 H     -2.22395300     2.11247300    -2.44316700
 H     -4.53160300     1.49450600    -1.78089400
 C      0.84304200    -0.70399800     0.20633700
 C      1.46273900     0.48144000     0.64452700
 C      2.83860000    -1.46887100    -0.58336000
 C      3.41617100    -0.25529400    -0.23261900
 H      3.41177100    -2.26619300    -1.04014500
 N     -5.10321600    -0.35247600    -0.00624900
 H     -5.88443300     0.05036800    -0.49483400
 H     -5.28004600    -1.21202900     0.48257900
 C     -3.03130700    -1.47823000     1.33990300
 H     -2.14871100    -1.50273100     1.97126800
 H     -3.85561000    -1.09823000     1.94020900
 H     -3.25887700    -2.48417800     0.98328200
 N     -2.79922300    -0.56371800     0.22445500
 S      0.69154300     1.76257200     1.54950300
 N      1.54879400    -1.66124200    -0.36729600
 N      2.74660500     0.68927900     0.38257100
 H     -0.42765400     1.08702200     1.85087200
 H     -0.67922600    -1.97544500     0.54302000
 N     -0.51422100    -0.98315200     0.42964200
 Cl     5.07798800     0.03301800    -0.57977600

28
3d+_TS2
 C      1.60794500    -0.10778500    -0.00512200
 C      1.44659500    -1.14907300     0.88894800
 C      2.56586700    -1.82373000     1.34284200
 H      0.45515200    -1.43202900     1.20530600
 C      3.96818300    -0.44386700    -0.00383900
 C      3.82270900    -1.49840200     0.89069700
 H      2.44415800    -2.64172500     2.04238900
 H      4.70078300    -2.04997300     1.19528200
 C     -0.77927300     0.17198200    -0.37403900
 C     -1.74605800     1.00249800     0.21391000
 C     -2.35810400    -1.41395200    -0.78129900
 C     -3.31219000    -0.56952000    -0.22058100
 H     -2.61649700    -2.39075700    -1.17130900
 N      5.17285600    -0.07262900    -0.46769200
 H      5.95381600    -0.65446200    -0.21438100
 H      5.27130800     0.41578300    -1.34086100
 C      3.05584600     1.48224300    -1.18738900
 H      2.31176200     2.22495500    -0.91153600
 H      4.02264700     1.91660300    -0.94839800
 H      2.99769800     1.26613100    -2.25547300
 N      2.86810300     0.27379600    -0.38780100
 S     -1.43482800     2.57329400     0.90733600
 N     -1.10210400    -1.01293600    -0.85494100
 N     -3.01534400     0.60884500     0.26695500
 H     -0.10223600     2.53166800     0.75393400
 H      0.73160100     1.20757300    -1.29530900
 N      0.56115200     0.60572100    -0.50367100
 Cl    -4.95498300    -1.07578900    -0.14892600

28
4d+
 C     -1.65693300    -0.20252800    -0.12854000
 C     -1.66465500    -1.40792600    -0.79235700
 C     -2.87432600    -2.05819800    -0.99018200
 H     -0.73993900    -1.81091800    -1.17165100
 C     -4.02831200    -0.27483000     0.09680100
 C     -4.05431700    -1.49932000    -0.56944100
 H     -2.88824800    -3.00179700    -1.52171500
 H     -5.00973600    -1.96847200    -0.75800600
 C      0.77907600     0.10833500     0.06734000
 C      1.82229600     1.00688500    -0.24719900
 C      2.30706100    -1.52264400     0.47622900
 C      3.32207900    -0.61870500     0.20986000
 H      2.51465300    -2.54939800     0.75203000
 H      2.70249200     3.08393800    -0.64635900
 N     -5.15194400     0.31461600     0.52725200
 H     -6.02525000    -0.11456300     0.27252300
 H     -5.19229100     1.29547700     0.74168700
 C     -2.80994000     1.49299400     1.23481000
 H     -1.85578000     1.54413200     1.75077400
 H     -2.97752900     2.41044500     0.66778900
 H     -3.58198800     1.37886700     1.99240100
 N     -2.82854800     0.31758300     0.36657300
 N     -0.53363300     0.55600400     0.05776700
 H     -0.64891700     1.55726000     0.10929200
 S      1.44483700     2.63474700    -0.78084200
 N      1.04145500    -1.13445800     0.41277200
 N      3.08069500     0.62429200    -0.15172600
 Cl     4.96922200    -1.11009200     0.33366600

28
4d+_TS3
 C     -1.72942100    -0.29629700    -0.06352600
 C     -1.79273500    -1.65105900    -0.30284000
 C     -3.03770400    -2.26430000    -0.35648600
 H     -0.88032100    -2.19919300    -0.46196600
 C     -4.10944800    -0.16845500     0.02565300
 C     -4.19241300    -1.54008800    -0.21525900
 H     -3.09356800    -3.32821200    -0.55180200
 H     -5.16882200    -1.99527600    -0.30466900
 C      0.73492500     0.01320400    -0.00949500
 C      1.73822400     0.99971000    -0.13859100
 C      2.34862000    -1.59842300     0.22556600
 C      3.35347900    -0.65649200     0.10161300
 H      2.58248700    -2.64523300     0.37221300
 H      3.23405900     1.94209300    -0.25057200
 N     -5.20977300     0.58255600     0.17130700
 H     -6.09601900     0.13402000     0.01152100
 H     -5.19722500     1.57770700     0.03213000
 C     -2.82008300     1.80376900     0.62552200
 H     -1.92541600     1.94569200     1.22579000
 H     -2.82576500     2.50195200    -0.21333100
 H     -3.66932800     1.99958100     1.27510800
 N     -2.88544200     0.41588000     0.16983700
 N     -0.57726300     0.43911100    -0.05167800
 H     -0.66329400     1.43377500    -0.19727700
 S      1.73541700     2.69845300    -0.36273700
 N      1.06462100    -1.24629500     0.16802200
 N      3.01805300     0.61689500    -0.07711800
 Cl     5.00614700    -1.06168300     0.16771200

28
4d'+
 C     -1.67276200    -0.33328500    -0.05153700
 C     -1.72654300    -1.69291800    -0.26714300
 C     -2.96719500    -2.31544900    -0.31617900
 H     -0.80812900    -2.23576900    -0.41023500
 C     -4.05368500    -0.22006800     0.02847000
 C     -4.12683100    -1.59636000    -0.19087100
 H     -3.01583000    -3.38306500    -0.49253700
 H     -5.09996500    -2.05945300    -0.27491100
 C      0.77955600     0.00367200    -0.00944000
 C      1.73576800     1.09243500    -0.14082100
 C      2.43361600    -1.56884100     0.20197500
 C      3.39661300    -0.61622800     0.09143700
 H      2.69170100    -2.61035800     0.33452100
 N     -5.15985800     0.52502200     0.15951900
 H     -6.04280000     0.06826300     0.00515000
 H     -5.15319100     1.51847700     0.00885000
 C     -2.77867200     1.77204900     0.59264400
 H     -1.88180000     1.93373400     1.18434700
 H     -2.79045100     2.45223900    -0.26060900
 H     -3.62760100     1.97436400     1.24082200
 N     -2.83475200     0.37502800     0.16458100
 N      1.12796400    -1.23890400     0.14781600
 N     -0.52865300     0.40900100    -0.04724300
 H     -0.57919100     1.41894000    -0.19062700
 S      1.31172500     2.68953000    -0.34729500
 N      3.02003900     0.67640800    -0.07602300
 H      3.73748400     1.38727200    -0.15953200
 Cl     5.06410600    -0.93370900     0.14704200

28
3e+
 S      0.96542100    -0.69375000     1.81224000
 C      2.27315700    -0.36210800     0.67497300
 C      3.24654800    -1.30619200     0.51635900
 C      4.33248100    -1.04661300    -0.33033800
 H      3.15961200    -2.24733300     1.04000500
 C      3.37574900     1.08554300    -0.85148200
 C      4.38884700     0.12311500    -1.02327800
 H      5.10941000    -1.79055300    -0.45411200
 H      5.19407700     0.34174800    -1.71164300
 C     -0.49407700    -0.58589800     0.80764300
 C     -0.80090100    -1.55724700    -0.17723000
 C     -2.47578400     0.46657900     0.43075800
 C     -2.76687600    -0.47047800    -0.56811100
 N      0.01471000    -2.57411300    -0.49238900
 H     -0.34534200    -3.29491600    -1.09547900
 H      0.76543700    -2.81872400     0.12971000
 N      3.41065800     2.23869400    -1.51351200
 H      4.15302600     2.39878800    -2.17237600
 H      2.65936300     2.90470400    -1.50168500
 C      1.42917500     1.93737400     0.28994700
 H      0.83986300     1.69875800     1.16795700
 H      1.99590800     2.84758400     0.48620200
 H      0.76221500     2.08275500    -0.56149300
 N      2.36652200     0.84851000     0.02755400
 N     -1.34278800     0.38308800     1.08238100
 N     -1.94931100    -1.44810100    -0.85266900
 Cl    -3.55544900     1.74105400     0.83663800
 Cl    -4.22624300    -0.38010100    -1.46592800

28
3e+_TS1
 S     -0.84639300     1.81348500    -0.21578700
 C     -1.93895700    -0.03708600    -0.64718300
 C     -2.84095700     0.16962600    -1.72775900
 C     -4.18163900     0.22439800    -1.48404900
 H     -2.43136600     0.38667900    -2.70536600
 C     -3.82887100    -0.36146200     0.79986300
 C     -4.69545100     0.00384200    -0.20916100
 H     -4.85730700     0.44952800    -2.30064900
 H     -5.75113800     0.08619500     0.00497100
 C      0.62799600     0.94727300    -0.18770800
 C      0.57832100    -0.37551900    -0.61031400
 C      2.84300800     0.61976500     0.18984200
 C      2.74721500    -0.71900000    -0.23135900
 N     -0.71949300    -0.84334600    -1.09171800
 H     -0.85741800    -1.83277500    -0.85763600
 H     -0.72883400    -0.80588800    -2.11676500
 N     -4.25686900    -0.67228000     2.04055600
 H     -5.23231600    -0.50972800     2.22639400
 H     -3.65392000    -0.56376500     2.83768600
 C     -1.60855400    -0.84788700     1.65823900
 H     -0.62589500    -1.14561900     1.30688500
 H     -1.48037800     0.00250600     2.33172300
 H     -2.02712400    -1.69866800     2.19239400
 N     -2.48167300    -0.50085100     0.54406000
 N      1.80586200     1.42345800     0.21581300
 N      1.58666100    -1.19531600    -0.63497600
 Cl     4.34434800     1.26337500     0.69901700
 Cl     4.09294000    -1.76982200    -0.24523100

28
3e+_Int1
 C      1.89165400    -0.28350000     0.10531600
 C      1.74945000     0.39829100     1.28777600
 C      2.88848100     0.75654900     2.00220600
 H      0.76116400     0.61030700     1.66706800
 C      4.25622100    -0.31833900     0.36649800
 C      4.13310000     0.39613300     1.56213300
 H      2.78342700     1.29287900     2.93714900
 H      5.02728400     0.62504300     2.12457500
 C     -0.48366800    -0.26448800    -0.42993400
 C     -0.91349800     1.07337400    -0.51111600
 C     -2.61199600    -0.92889500     0.02805200
 C     -3.02136000     0.40778800     0.04992800
 N      5.44778900    -0.70809000    -0.09435500
 H      6.25517800    -0.53681000     0.48030700
 H      5.54937600    -1.40508600    -0.81034100
 C      3.30731400    -1.19374600    -1.69173300
 H      2.44066000    -0.96101500    -2.30209300
 H      4.17817900    -0.75280700    -2.17292000
 H      3.42645700    -2.27590500    -1.61668400
 N      3.14201900    -0.59041200    -0.37103300
 S      0.06680900     2.44557400    -0.96653900
 N     -1.35503800    -1.22759800    -0.19071900
 N     -2.17577400     1.36608800    -0.23387800
 H      1.10826100     1.74528700    -1.44046000
 H      0.86995400    -1.61699600    -1.04116800
 N      0.83009200    -0.67150400    -0.68145500
 Cl    -4.63614300     0.84830100     0.41613600
 Cl    -3.70895600    -2.21844600     0.29118800

28
3e+_TS2
 C      1.90558100     0.00838700     0.04850900
 C      1.66441700    -0.76782100     1.16485600
 C      2.71758100    -1.45234100     1.74669100
 H      0.66297700    -0.84364200     1.55843400
 C      4.20723300    -0.60705100     0.08778300
 C      3.98114500    -1.39785900     1.20994000
 H      2.53351000    -2.06402000     2.62144600
 H      4.80216400    -1.96703400     1.62225800
 C     -0.44457900     0.48329300    -0.32863700
 C     -1.28178600     1.51520500     0.11647600
 C     -2.20206800    -0.95586600    -0.36746900
 C     -3.04775000     0.07998100     0.05586700
 N      5.42373300    -0.50622200    -0.47050700
 H      6.14564000    -1.09975500    -0.09766900
 H      5.54041500    -0.24513300    -1.43407100
 C      3.46995700     1.07798600    -1.51171500
 H      2.82600700     1.94848900    -1.41770900
 H      4.48811600     1.43986800    -1.39837900
 H      3.34400100     0.61757100    -2.49305000
 N      3.18105000     0.12952700    -0.43813200
 S     -0.77006100     3.14264100     0.47378500
 N     -0.92868100    -0.72257900    -0.55728100
 N     -2.57872300     1.27744600     0.28722000
 H      0.53628900     2.91947600     0.26070700
 H      1.12251000     1.08038900    -1.50398100
 N      0.92555100     0.71355800    -0.58459700
 Cl    -4.72341900    -0.17859400     0.29127900
 Cl    -2.78596600    -2.53988000    -0.66123600

28
4e+
 C     -1.93918400    -0.09011700    -0.21148500
 C     -1.84373600    -1.26686300    -0.91479400
 C     -2.98205300    -2.04629500    -1.07844600
 H     -0.89987200    -1.55214400    -1.34886100
 C     -4.27453000    -0.43269100     0.11357300
 C     -4.19390100    -1.63773900    -0.58663800
 H     -2.91474800    -2.97129700    -1.63770500
 H     -5.09727600    -2.21097200    -0.74245400
 C      0.45176100     0.49637100    -0.05476100
 C      1.39257400     1.53755200    -0.22511300
 C      2.14899500    -0.99132100     0.18227200
 C      3.07902500     0.03791500     0.05983300
 H      2.02902000     3.73979700    -0.25727600
 N     -5.43618200     0.01536100     0.60415000
 H     -6.26858700    -0.50051600     0.37522400
 H     -5.57194000     0.97413700     0.87119400
 C     -3.21358100     1.43854000     1.24160200
 H     -2.25247600     1.58578700     1.72495200
 H     -3.50326700     2.34126700     0.70100600
 H     -3.93668000     1.22637300     2.02593600
 N     -3.13785600     0.28436100     0.34796200
 N     -0.89833600     0.78637100    -0.04203200
 H     -1.12554900     1.76499200     0.05606900
 S      0.84909000     3.17241800    -0.55222400
 N      0.86028300    -0.73944400     0.13671000
 N      2.67950100     1.27456900    -0.14709800
 Cl     4.76771400    -0.24670000     0.15574700
 Cl     2.62827700    -2.62252100     0.40974600

28
4e+_TS3
 C     -1.99923000    -0.16330700    -0.12552800
 C     -1.90422000    -1.47578400    -0.52385800
 C     -3.06598000    -2.23368900    -0.61700900
 H     -0.94156800    -1.88505400    -0.77714000
 C     -4.37013400    -0.34657700     0.03840700
 C     -4.29266300    -1.68313200    -0.35858900
 H     -2.99855100    -3.26613600    -0.93708400
 H     -5.20837900    -2.24617100    -0.47191400
 C      0.40470200     0.43035700    -0.04345600
 C      1.30264600     1.51531700    -0.15835200
 C      2.17071800    -1.01519100     0.13610600
 C      3.09307500     0.01950700     0.02510400
 H      2.70663100     2.58560400    -0.26068400
 N     -5.54579300     0.23905300     0.29542100
 H     -6.37976200    -0.29312100     0.11262800
 H     -5.65626100     1.23771100     0.29961700
 C     -3.31087100     1.69367800     0.82676300
 H     -2.40413100     1.89418600     1.39023700
 H     -3.46672400     2.46942500     0.07485200
 H     -4.13274300     1.69745800     1.53855500
 N     -3.22218900     0.36726500     0.21808200
 N     -0.94252900     0.70664000    -0.05824800
 H     -1.14688200     1.69116500    -0.14739900
 S      1.13776700     3.20967900    -0.34326500
 N      0.86963500    -0.78944700     0.10152800
 N      2.61112900     1.24979100    -0.11708300
 Cl     4.77529700    -0.19101300     0.05513400
 Cl     2.68729500    -2.63840500     0.32105000

28
4e'+
 C     -1.94924900    -0.23836400    -0.07869900
 C     -1.83795700    -1.58283100    -0.34876800
 C     -2.99501100    -2.35133200    -0.41313900
 H     -0.86407300    -2.00627500    -0.52453900
 C     -4.32408400    -0.41779100     0.01942800
 C     -4.23098200    -1.78475900    -0.25259200
 H     -2.91464600    -3.40934500    -0.63045300
 H     -5.14210900    -2.35877300    -0.34690000
 C      0.43961000     0.40322200    -0.03937300
 C      1.25714800     1.60395200    -0.13184700
 C      2.26841700    -0.96357200     0.09560900
 C      3.12575600     0.09550900     0.01205700
 N     -5.51002100     0.18141000     0.18123100
 H     -6.33410900    -0.37206500     0.01825700
 H     -5.62536200     1.17534100     0.08804600
 C     -3.29538600     1.68986100     0.65811300
 H     -2.41393700     1.94183500     1.24111000
 H     -3.41277300     2.39459900    -0.16679200
 H     -4.14811700     1.75647900     1.32907700
 N     -3.18510300     0.31449700     0.17386300
 N      0.94394000    -0.79008100     0.06654000
 N     -0.90395700     0.64115300    -0.05456400
 H     -1.08148000     1.64185500    -0.16050700
 S      0.63961100     3.14296000    -0.26376500
 N      2.57986600     1.33603700    -0.09762900
 H      3.20786300     2.12960800    -0.16019600
 Cl     4.81456600    -0.00275800     0.02881600
 Cl     2.84851100    -2.56695400     0.23720200

26
5b
 C      3.60337200    -0.92669700     0.00001600
 C      2.27800400    -0.51199100     0.00003000
 C      1.93875800     0.85103400    -0.00000200
 C      2.99310600     1.77115100    -0.00005500
 C      4.31497500     1.37404700    -0.00007000
 C      4.61325900     0.01863700    -0.00003300
 N      0.66116100     1.35610200     0.00000600
 C     -0.38665700     0.59152800     0.00002700
 C     -0.41922700    -0.84124000     0.00003600
 S      1.05533000    -1.75630300     0.00010000
 C     -1.61648200    -1.53295300     0.00001200
 C     -2.81215100    -0.83637800    -0.00000500
 C     -2.81772400     0.59072300     0.00001400
 N     -1.61071000     1.24955900     0.00007400
 N     -3.94310400     1.24933200    -0.00002500
 S     -5.30021500     0.33796400    -0.00006900
 S     -4.38588600    -1.54918100    -0.00005100
 C     -1.59182300     2.70276900     0.00012000
 H     -1.61197000    -2.61713400     0.00000300
 Cl     6.25959300    -0.50127800    -0.00004900
 H      3.85063700    -1.98177100     0.00004100
 H      2.73374100     2.82306100    -0.00008400
 H      5.11402400     2.10412800    -0.00011000
 H     -2.61880300     3.05394000     0.00041600
 H     -1.06188000     3.06550800     0.88092600
 H     -1.06238400     3.06560200    -0.88095600

24
5d
 N      2.95066900    -1.40286800     0.00002300
 C      1.74651700    -0.87512100     0.00003200
 C      1.52628300     0.51824000     0.00002100
 N      2.59629400     1.31415700    -0.00001400
 C      3.79577400     0.79042600    -0.00002900
 C      3.98890100    -0.59469600    -0.00000500
 N      0.31224000     1.12560300     0.00002600
 C     -0.79917300     0.44675600     0.00004200
 C     -0.95461600    -0.97709000     0.00003500
 S      0.43316300    -2.02540400     0.00006800
 C     -2.20787400    -1.55998300     0.00000600
 C     -3.33727400    -0.75954200    -0.00000800
 C     -3.21480300     0.65972000     0.00001600
 N     -1.95405900     1.20931400     0.00008000
 N     -4.27811700     1.41727100    -0.00001800
 S     -5.70687500     0.63069500    -0.00006800
 S     -4.96693900    -1.32818600    -0.00006000
 C     -1.80428000     2.65788600     0.00012900
 H     -2.29934200    -2.64025900    -0.00001000
 Cl     5.54977900    -1.30087300    -0.00002200
 Cl     5.13281800     1.87055800    -0.00006900
 H     -2.79537900     3.09992100     0.00043100
 H     -1.24221200     2.96897600     0.88012800
 H     -1.24271600     2.96911700    -0.88014700

30
5e
 C      4.11921900    -0.62279000    -0.00017600
 C      1.87146600    -0.89143700    -0.00012700
 C      1.65670500     0.53251100     0.00007100
 C      3.93397200     0.78288100     0.00001000
 C     -0.68283300     0.45013400     0.00016400
 C     -0.84809500    -0.97405600    -0.00007800
 C     -2.10332500    -1.54991500    -0.00020200
 H     -2.20020300    -2.62977700    -0.00040400
 C     -3.22889700    -0.74289300    -0.00008300
 C     -3.09888200     0.67532900     0.00018900
 N     -4.16178900     1.43771100     0.00027400
 S     -4.86101800    -1.30513800    -0.00024500
 S     -5.59151900     0.65518900     0.00008900
 N      0.42753800     1.12177600     0.00021200
 N     -1.83873200     1.21893700     0.00036700
 S      0.53442100    -2.02052900    -0.00022300
 C     -1.68088700     2.66593300     0.00067700
 H     -1.11582300     2.97328900     0.88014500
 H     -1.11668400     2.97381100    -0.87917100
 H     -2.66926100     3.11419800     0.00126500
 N      2.69783500     1.32993600     0.00013200
 N      3.04140300    -1.44728200    -0.00024200
 C      5.06711200     1.61987900     0.00006800
 C      6.32452100     1.07413200    -0.00005200
 C      6.50214300    -0.32157100    -0.00023400
 C      5.41724400    -1.16032700    -0.00029500
 H      4.90695200     2.69149600     0.00020900
 H      7.19374000     1.72194700    -0.00000700
 H      7.50480200    -0.73321000    -0.00032600
 H      5.52576600    -2.23852300    -0.00043500
