58
A
 C                 -1.18559400    0.69909500    0.24628000
 C                 -2.11791400    0.04589400    1.00439300
 C                 -0.82359200   -2.03098000    0.97251800
 C                 -1.93218400   -1.31811000    1.37332500
 C                  1.56719900   -1.97031300   -0.36770700
 C                 -1.33550700    2.12379800   -0.15362300
 C                 -0.89847500    3.13975700    0.71470500
 C                 -1.03578600    4.46836200    0.31521900
 C                 -1.59127000    4.81055800   -0.92018700
 C                 -2.01236500    3.78349800   -1.76420400
 C                 -1.89148700    2.43969900   -1.40312400
 C                 -0.29614400    2.80458500    2.04998600
 C                 -2.35582300    1.35677000   -2.33545900
 C                 -1.71630600    6.25056200   -1.32746600
 C                  1.75795400   -2.26404500   -1.73226700
 C                  2.60104700   -2.27057600    0.54056600
 C                  3.78716600   -2.84839700    0.08149000
 C                  3.97956900   -3.14997500   -1.26742900
 C                  2.95079200   -2.84859700   -2.16192400
 C                  0.68517100   -1.94329800   -2.73972400
 C                  2.44513400   -1.95863400    2.00578300
 C                  5.24577100   -3.80343700   -1.74332400
 H                  3.08091500   -3.07500600   -3.21883000
 H                  0.65475700   -0.86965200   -2.96355900
 H                 -0.30904800   -2.21872800   -2.37114500
 H                  0.85673300   -2.46838300   -3.68358300
 H                  4.58083600   -3.06884700    0.79316700
 H                  6.04984600   -3.69851700   -1.00891400
 H                  5.58827200   -3.37198500   -2.69000100
 H                  5.09541600   -4.87643700   -1.91578400
 H                  1.62681300   -2.53126700    2.45720500
 H                  2.20813200   -0.90038800    2.16613900
 H                  3.36092300   -2.18625100    2.55899700
 H                  0.58691600    0.60179600   -0.70653500
 H                 -3.00900400    0.56716500    1.33448300
 O                 -2.94646000   -1.79134800    2.13957000
 H                 -0.69841300    5.25670700    0.98528200
 H                 -2.44741700    4.03152000   -2.73005500
 H                 -1.03409900    2.34432800    2.71613300
 H                  0.08859600    3.70239400    2.54015100
 H                  0.52789900    2.08965000    1.94970300
 H                 -2.77225300    1.78207600   -3.25188800
 H                 -3.12435700    0.73207200   -1.86755400
 H                 -1.53433900    0.68770500   -2.61504100
 H                 -2.22523200    6.83845500   -0.55634100
 H                 -2.27679400    6.35430400   -2.26008500
 H                 -0.72996200    6.70478500   -1.47668700
 H                 -0.70738300   -3.06178800    1.29206000
 C                 -2.90589600   -3.14410600    2.55785800
 C                 -2.00014600   -3.40211700    3.72093000
 H                 -2.64647100   -3.80059400    1.71596500
 H                 -3.93757800   -3.38799400    2.83773300
 C                 -1.30713300   -2.47793300    4.38069900
 H                 -1.94890800   -4.44819200    4.02271700
 H                 -1.34372800   -1.42890800    4.09947400
 H                 -0.67959800   -2.74368400    5.22641000
 N                 -0.06404200    0.04408500   -0.16802600
 B                  0.22042900   -1.33096800    0.14414900

G            -1123.990201 a.u.
EZPE         -1123.925947 a.u.

58
TSA-C3
 C                  2.08473200   -0.90604700   -0.58487700
 C                  0.94106700   -1.52983700   -0.17961000
 H                 -0.53240700    0.76389900   -1.35932800
 H                  0.74286500   -2.54522000   -0.50651700
 C                 -1.13275700    1.17517500   -0.55098300
 H                 -1.86650300   -1.34247700   -1.12533100
 H                 -1.01118800    2.24099900   -0.37661700
 C                 -0.00669600   -0.89071900    0.69722600
 C                  0.19907000    0.47087800    1.04270600
 C                 -2.38071200   -0.85763800   -0.29936400
 C                 -2.30062400    0.52842600   -0.16809800
 O                 -1.11133700   -1.49067900    0.99131300
 H                 -0.46299100    0.87096200    1.80465900
 H                 -2.96535600    1.02422500    0.53612300
 C                  1.93191000    2.62725900    1.04439800
 C                  2.08734100    2.98217200    2.40162700
 C                  2.15747800    3.61239100    0.06078600
 C                  2.45903600    4.28189800    2.74689700
 C                  2.51279700    4.90962700    0.43932400
 C                  2.66851700    5.26552800    1.77848000
 H                  2.58911300    4.53435400    3.79800400
 H                  2.67477500    5.66054500   -0.33218100
 C                  2.03529400    3.29897500   -1.40868600
 H                  2.92949000    2.78756800   -1.78565100
 H                  1.18082300    2.64995400   -1.62149800
 H                  1.91780400    4.21533500   -1.99420800
 C                  1.86694800    1.97172900    3.49657900
 H                  0.79870900    1.80363900    3.67660300
 H                  2.30310000    0.99879400    3.24808600
 H                  2.30816700    2.31159400    4.43804500
 C                  3.02766300    6.66979000    2.17128800
 H                  3.69224600    6.68402900    3.04074900
 H                  3.52154600    7.20040300    1.35219100
 H                  2.13240600    7.24378100    2.44084100
 C                  3.08820600   -1.55978800   -1.46737000
 C                  3.00875800   -1.38784500   -2.85879200
 C                  4.12512800   -2.31933600   -0.89802900
 C                  3.97207500   -1.99479500   -3.66714000
 C                  5.06784600   -2.90748400   -1.74070900
 C                  5.00621000   -2.76011300   -3.12815000
 H                  3.91285600   -1.86276200   -4.74545400
 H                  5.87292200   -3.49324400   -1.30158400
 C                  1.90993100   -0.56808300   -3.47418300
 H                  0.92377300   -0.97465300   -3.22513700
 H                  1.92892300    0.46569400   -3.11121800
 H                  2.00339800   -0.54465500   -4.56273900
 C                  4.21949600   -2.49566700    0.59110600
 H                  4.22378200   -1.53070600    1.10970300
 H                  3.36388800   -3.05866300    0.97962100
 H                  5.13118800   -3.03324700    0.86344200
 C                  6.01877600   -3.42672000   -4.01424900
 H                  5.80086100   -4.49615200   -4.12228900
 H                  6.02325000   -2.98860800   -5.01603900
 H                  7.02798400   -3.34514800   -3.59846700
 B                  1.50690500    1.16351100    0.65332700
 N                  2.35906900    0.37970900   -0.18523000
 H                  3.24400200    0.74661700   -0.51238700
 H                 -3.24855500   -1.39117500    0.07598200

G            -1123.940506 a.u.
EZPE         -1123.878531 a.u.

58
IntA-C3
 C                  2.12142400   -0.97399300   -0.49841100
 C                  1.04066300   -1.64316700   -0.02450700
 H                 -0.37900700    0.69814600   -1.18092600
 H                  0.91226000   -2.69120700   -0.27285400
 C                 -0.80177900    1.00373000   -0.21604200
 H                 -2.31228100   -0.52261900   -1.94676900
 H                 -0.77859900    2.10108900   -0.18338900
 C                  0.09792900   -1.02837800    0.90567100
 C                  0.10680100    0.48154100    0.94986200
 C                 -2.82977300   -0.20316300   -1.04331400
 C                 -2.21779600    0.53359900   -0.11789200
 O                 -0.68302400   -1.69625000    1.57527800
 H                 -0.34588700    0.80928200    1.89031700
 H                 -2.75811800    0.82715100    0.78260500
 C                  1.91202900    2.60208900    1.02604900
 C                  2.05013300    2.94954200    2.38620300
 C                  2.14809400    3.58709800    0.04447600
 C                  2.41622900    4.24838000    2.73912100
 C                  2.49316300    4.88335300    0.43246400
 C                  2.63261100    5.23477400    1.77515800
 H                  2.53705200    4.49704900    3.79201700
 H                  2.66348400    5.63698900   -0.33433900
 C                  2.04815700    3.27166900   -1.42571000
 H                  2.92876100    2.72187600   -1.77848700
 H                  1.17163000    2.65865800   -1.65638300
 H                  1.98153700    4.18928400   -2.01684000
 C                  1.82155500    1.93301000    3.47421100
 H                  0.75353200    1.81197200    3.69020000
 H                  2.20962800    0.94517100    3.20448600
 H                  2.30838000    2.23997900    4.40417400
 C                  2.98539300    6.63812600    2.17535100
 H                  3.62791500    6.65138500    3.06106600
 H                  3.50007500    7.16684100    1.36795700
 H                  2.08443000    7.21351800    2.42166500
 C                  3.11239800   -1.60662700   -1.40908000
 C                  2.92450800   -1.51255400   -2.79786400
 C                  4.23948600   -2.25382200   -0.87631600
 C                  3.87589100   -2.08714600   -3.64143400
 C                  5.16602500   -2.81444500   -1.75571100
 C                  5.00014100   -2.74519700   -3.14027300
 H                  3.73575700   -2.01460800   -4.71792400
 H                  6.04169000   -3.31525800   -1.34764500
 C                  1.72741800   -0.80570200   -3.36843800
 H                  0.79490000   -1.29639100   -3.06908800
 H                  1.66965000    0.23064300   -3.01663400
 H                  1.76741300   -0.78978500   -4.46035700
 C                  4.44353100   -2.34677800    0.60948700
 H                  4.39857900   -1.36074700    1.08477200
 H                  3.66640800   -2.96021700    1.07854700
 H                  5.41361000   -2.79253900    0.84310700
 C                  5.99533000   -3.38275900   -4.06625300
 H                  5.75666000   -4.44123700   -4.22712100
 H                  5.99794200   -2.89651900   -5.04599000
 H                  7.00849600   -3.33820300   -3.65602700
 B                  1.50914500    1.13808500    0.63766300
 N                  2.38157800    0.34224900   -0.14709900
 H                  3.26573600    0.70376600   -0.48148400
 H                 -3.86589400   -0.51273400   -0.93431300

G            -1123.994629 a.u.
EZPE         -1123.930219 a.u.

58
PDT-A
 C                  2.26543100   -1.14749200   -0.73034400
 C                  1.12740300   -1.83125900   -0.39348200
 H                 -0.67793300    1.61829500    2.02277000
 H                  1.03539900   -2.87483000   -0.68088200
 C                 -1.02663200    0.75856400    1.44084800
 H                 -2.00592100    3.29007500    0.86951600
 H                 -1.45919700    0.03274500    2.14250200
 C                  0.07315400   -1.18986200    0.31473800
 C                  0.13895900    0.13403100    0.70699700
 C                 -2.46356300    2.47990100    0.30443800
 C                 -2.09487100    1.21217500    0.48723700
 O                 -1.04056900   -1.90222600    0.61748600
 H                 -2.56582500    0.42460600   -0.10215000
 C                  1.65989500    2.41868200    0.66840300
 C                  2.16988600    2.78848700    1.92734200
 C                  1.39583500    3.42638000   -0.27893900
 C                  2.40110400    4.13436600    2.22023300
 C                  1.63440100    4.76467000    0.04085000
 C                  2.13448000    5.13956200    1.28920800
 H                  2.79939200    4.40529500    3.19671400
 H                  1.42530600    5.53356300   -0.70122000
 C                  0.85503300    3.06473900   -1.63593900
 H                  1.56288700    2.44493100   -2.19895100
 H                 -0.07240200    2.48728600   -1.54859800
 H                  0.64404100    3.95701200   -2.23234200
 C                  2.46966800    1.73373700    2.95846200
 H                  1.56391200    1.18420500    3.24097900
 H                  3.17975400    0.99097900    2.57621300
 H                  2.89464500    2.17085900    3.86655300
 C                  2.35270700    6.58629300    1.63023800
 H                  3.14680500    6.70723600    2.37314900
 H                  2.61933200    7.17077500    0.74442800
 H                  1.44343900    7.03330800    2.05128100
 C                  3.38670200   -1.77412900   -1.47803200
 C                  3.54547400   -1.49716200   -2.84645600
 C                  4.28704800   -2.62391000   -0.81105900
 C                  4.60507700   -2.09109800   -3.53447900
 C                  5.33531400   -3.19159600   -1.53495200
 C                  5.51115700   -2.93829400   -2.89693500
 H                  4.72235400   -1.88697900   -4.59672300
 H                  6.03442100   -3.84787500   -1.02055400
 C                  2.59718700   -0.58064500   -3.56689100
 H                  1.55469800   -0.80608500   -3.32049700
 H                  2.76897600    0.46708300   -3.29362700
 H                  2.72215900   -0.66454900   -4.64937000
 C                  4.13507900   -2.91928700    0.65481500
 H                  3.98842300   -2.00273800    1.23583400
 H                  3.26735100   -3.55918500    0.84854100
 H                  5.02062700   -3.43088000    1.04059800
 C                  6.66271200   -3.54407200   -3.64626700
 H                  6.49001200   -3.52637000   -4.72583100
 H                  7.59021600   -2.99210200   -3.45125400
 H                  6.83572400   -4.58100200   -3.34201400
 B                  1.38167100    0.90333200    0.33190600
 N                  2.38527600    0.16323400   -0.38507300
 H                  3.25388500    0.60489200   -0.65976000
 H                 -3.23189000    2.75335200   -0.41461800
 H                 -0.93799500   -2.80846500    0.29886500

G            -1124.007484 a.u.
EZPE         -1123.943535 a.u.

58
A’
 C                 -1.20335100    0.80702700    0.23365200
 C                 -2.23329900    0.17374100    0.88206500
 C                 -0.97037200   -1.91752700    0.99471900
 C                 -2.11721900   -1.19402500    1.25676900
 C                  1.54795300   -1.89896600   -0.12019300
 C                 -1.30225000    2.22661000   -0.19255200
 C                 -0.53471100    3.20584600    0.46397000
 C                 -0.63947300    4.53296900    0.04780300
 C                 -1.47754600    4.90973700   -1.00275900
 C                 -2.22007400    3.91797600   -1.64418200
 C                 -2.15148400    2.57881100   -1.25634300
 C                  0.38281000    2.84455100    1.59901900
 C                 -2.96575000    1.54574600   -1.98479400
 C                 -1.59463400    6.34906000   -1.41399000
 C                  1.75406700   -2.34297200   -1.44100200
 C                  2.58856000   -2.04775200    0.81513900
 C                  3.79856700   -2.62904300    0.42727000
 C                  4.00799600   -3.07693300   -0.87772800
 C                  2.97184700   -2.92273300   -1.80102700
 C                  0.66578400   -2.18740700   -2.46997200
 C                  2.40671800   -1.57099100    2.23126700
 C                  5.30074300   -3.73140200   -1.27447200
 H                  3.11634900   -3.26294100   -2.82531500
 H                  0.49288100   -1.13237100   -2.71479600
 H                 -0.28819200   -2.58342400   -2.10345700
 H                  0.91700300   -2.70703000   -3.39827800
 H                  4.59654100   -2.73434800    1.16006800
 H                  6.11264400   -3.45923700   -0.59260600
 H                  5.59706100   -3.45008200   -2.29003100
 H                  5.21136000   -4.82467500   -1.25660400
 H                  1.56598600   -2.07807000    2.71816900
 H                  2.18561700   -0.49761800    2.26596900
 H                  3.30341800   -1.74933500    2.83150600
 H                  0.65180200    0.67409500   -0.53323700
 H                 -3.13680600    0.73729100    1.06839700
 O                 -3.12719300   -1.84805300    1.88378500
 H                 -0.05191800    5.29238800    0.56055800
 H                 -2.86872600    4.19136400   -2.47383400
 H                 -0.09433400    2.14641700    2.29439600
 H                  0.67819700    3.73724100    2.15612300
 H                  1.29889800    2.36148400    1.23986000
 H                 -3.38385900    1.96435100   -2.90395300
 H                 -3.79881900    1.18057300   -1.37377200
 H                 -2.36317300    0.67068500   -2.24925100
 H                 -2.32436500    6.87627200   -0.78730800
 H                 -1.92742000    6.44216600   -2.45157700
 H                 -0.64006600    6.87348200   -1.30890400
 H                 -0.96468500   -2.95831900    1.31167500
 C                 -4.31731400   -1.15682700    2.22151700
 C                 -5.26669400   -0.97136600    1.08009400
 H                 -4.08939200   -0.19256200    2.69618600
 H                 -4.79390900   -1.77294700    2.99323200
 C                 -5.08163300   -1.42339300   -0.15770600
 H                 -6.17562900   -0.42779400    1.33791900
 H                 -4.18620700   -1.97212700   -0.43736100
 H                 -5.82608100   -1.26120900   -0.93182600
 N                 -0.05355400    0.13774800   -0.04335300
 B                  0.17402600   -1.24489100    0.29341400

G          -1123.988898   a.u.
EZPE       -1123.924133   a.u.

58
TSA-C5
 C                 -1.83039900    0.87934300   -0.09610500
 C                 -2.23280900    0.21138500    1.08301800
 N                 -2.07911400    0.30379600   -1.27425400
 B                 -2.63028000   -1.04369400   -1.45295800
 C                 -2.91687300   -1.78279000   -0.19680900
 C                 -2.65778900   -1.19188100    1.05362900
 C                 -2.83088600   -1.53300600   -2.93946300
 C                 -1.21328200    2.22440300   -0.05823400
 C                  0.00735800    2.41099900    0.61953500
 C                  0.56703400    3.68914500    0.65723000
 C                 -0.05030500    4.78437400    0.05680900
 C                 -1.25827800    4.57452500   -0.61108400
 C                 -1.84931600    3.31539500   -0.69163700
 C                  0.74317900    1.27803000    1.28098400
 C                 -3.14513900    3.17284900   -1.44543800
 C                  0.56518000    6.15198400    0.11084800
 C                 -4.03626100   -1.28183500   -3.62186600
 C                 -1.80294000   -2.22133200   -3.61269400
 C                 -1.99116600   -2.64597900   -4.92936800
 C                 -3.18665100   -2.40644200   -5.60978900
 C                 -4.19870300   -1.71848600   -4.93887700
 C                 -5.15100500   -0.53405800   -2.94029900
 C                 -0.49568100   -2.49210400   -2.91737900
 C                 -3.38671900   -2.90073900   -7.01429500
 H                 -5.13662600   -1.51684000   -5.45385800
 H                 -4.86015700    0.49924400   -2.71394800
 H                 -5.41725700   -1.00153200   -1.98557700
 H                 -6.04829300   -0.49755900   -3.56466600
 H                 -1.18656800   -3.17538500   -5.43730600
 H                 -4.12170000   -2.29388100   -7.55139300
 H                 -3.75242100   -3.93515300   -7.01980100
 H                 -2.45048000   -2.88721300   -7.58080100
 H                 -0.64921200   -3.04689700   -1.98490400
 H                  0.01298000   -1.55941000   -2.64469900
 H                  0.18241800   -3.07063800   -3.55121600
 H                 -1.80335000    0.84016200   -2.08944200
 O                 -2.91341100   -1.74529100    2.18401900
 H                  1.51674200    3.82828300    1.16916200
 H                 -1.75875100    5.41716600   -1.08373700
 H                  0.39556400    1.11698100    2.30791700
 H                  1.81209600    1.50182600    1.33273100
 H                  0.61707800    0.33325300    0.74543800
 H                 -3.65943000    4.13584200   -1.49723600
 H                 -3.82187800    2.45044400   -0.98361600
 H                 -2.97495600    2.84351200   -2.47771200
 H                 -0.14347600    6.88860400    0.50440900
 H                  0.85670000    6.49150600   -0.88970000
 H                  1.45647800    6.16407600    0.74340000
 H                 -3.30050600   -2.80176300   -0.16899100
 C                 -4.71892600   -0.94705300    2.66757300
 C                 -4.45086700    0.40774400    2.64172300
 H                 -4.85915300   -1.46835500    3.60927000
 H                 -5.13577400   -1.43490200    1.79106400
 C                 -4.11490600    1.00916700    1.42145100
 H                 -4.16437200    0.90761300    3.56436300
 H                 -4.55527400    0.62059400    0.50444600
 H                 -3.85744800    2.06515700    1.40044500
 H                 -1.82758900    0.58443400    2.01575600

G          -1123.922249 a.u.
EZPE       -1123.861933   a.u.

58
IntA-C5
 C                  0.42417700    0.48957200    0.95229600
 C                 -0.09315900   -0.14918800    2.18827800
 N                  0.21489900   -0.10504700   -0.18333500
 B                 -0.37827900   -1.48618600   -0.35304000
 C                 -0.61025900   -2.23675100    0.88414800
 C                 -0.29021900   -1.67287800    2.15401000
 C                 -0.57256300   -1.93389000   -1.85030900
 C                  1.06147800    1.81850900    0.99744100
 C                  2.26859000    1.97943700    1.70729600
 C                  2.85271400    3.24350800    1.74653400
 C                  2.26559800    4.34814900    1.12889000
 C                  1.07253400    4.15920500    0.43049400
 C                  0.45911700    2.91117600    0.33671700
 C                  2.97066200    0.83009800    2.37804100
 C                 -0.81827500    2.78412200   -0.44931500
 C                  2.89162600    5.70729000    1.22887000
 C                 -1.84247200   -1.89833600   -2.45893300
 C                  0.53152400   -2.36681300   -2.61092500
 C                  0.35480700   -2.76301100   -3.93820400
 C                 -0.90162400   -2.73804800   -4.54528000
 C                 -1.98923200   -2.29735900   -3.78903200
 C                 -3.04179200   -1.40966100   -1.69150700
 C                  1.90580500   -2.40016800   -1.99691400
 C                 -1.08397200   -3.20013100   -5.96288700
 H                 -2.97623000   -2.26297600   -4.24738400
 H                 -2.94316900   -0.34736900   -1.43459400
 H                 -3.16015100   -1.95031900   -0.74671000
 H                 -3.96120400   -1.52621400   -2.27234700
 H                  1.21670400   -3.10033000   -4.51157500
 H                 -1.90714400   -2.67199500   -6.45352400
 H                 -1.31827300   -4.27131200   -6.00036900
 H                 -0.17605100   -3.04649900   -6.55381500
 H                  1.89632300   -2.91625600   -1.03048600
 H                  2.28809300   -1.38862600   -1.80961000
 H                  2.62313700   -2.90618100   -2.64918100
 H                  0.53756200    0.39132500   -1.01015200
 O                 -0.22600200   -2.26384300    3.23765300
 H                  3.79801400    3.36535000    2.27065000
 H                  0.60382500    5.00849700   -0.06119500
 H                  2.66236700    0.72783100    3.42492800
 H                  4.05063500    0.99964100    2.37702100
 H                  2.78254400   -0.12645900    1.88290900
 H                 -1.28457600    3.76498300   -0.56789600
 H                 -1.54256600    2.12191900    0.03232300
 H                 -0.63606500    2.38945300   -1.45580600
 H                  2.54653300    6.22539300    2.13193200
 H                  2.62727200    6.33288100    0.37194500
 H                  3.98156700    5.64062800    1.28917500
 H                 -0.90035500   -3.28665600    0.89410300
 C                 -3.33954600   -0.45578500    3.79867400
 C                 -2.11816600    0.06745500    3.72159500
 H                 -3.77875600   -0.73745300    4.75205500
 H                 -3.94206100   -0.62406300    2.90806000
 C                 -1.48649200    0.52002600    2.44576300
 H                 -1.53052800    0.21084700    4.62775600
 H                 -2.14637400    0.30251000    1.59919200
 H                 -1.32955100    1.60584800    2.48430500
 H                  0.54273300    0.10929000    3.03822400

G         -1123.960641 a.u.
EZPE      -1123.898188 a.u.


58
PDT-A-C5
 C                 -0.18644100    0.54060000    0.82632800
 C                 -0.91374200   -0.01894600    1.85269400
 N                 -0.11287200   -0.07211100   -0.38809800
 B                 -0.77059900   -1.30688500   -0.72201200
 C                 -1.55654500   -1.91104500    0.40426500
 C                 -1.58352500   -1.27005300    1.62384200
 C                 -0.58132400   -1.89189600   -2.17433900
 C                  0.55034800    1.82940500    0.95053800
 C                  1.91258500    1.81974100    1.29546600
 C                  2.59328100    3.03497100    1.37680000
 C                  1.95810600    4.25103300    1.11933300
 C                  0.60509400    4.23276300    0.77705200
 C                 -0.11223700    3.03950600    0.68512500
 C                  2.62278400    0.52784200    1.58440100
 C                 -1.57065500    3.05273600    0.32586200
 C                  2.71896800    5.54398100    1.18068300
 C                 -1.59044400   -1.74843100   -3.14666700
 C                  0.60388600   -2.56583700   -2.52390900
 C                  0.76009000   -3.08442000   -3.81195700
 C                 -0.23594900   -2.94796000   -4.77921200
 C                 -1.40587100   -2.27103900   -4.42778800
 C                 -2.86478500   -1.02025400   -2.81270600
 C                  1.71678000   -2.71879900   -1.52105700
 C                 -0.06897700   -3.53779500   -6.15077900
 H                 -2.19280400   -2.14798200   -5.17023900
 H                 -2.66491700    0.01217500   -2.50194900
 H                 -3.39251100   -1.49967700   -1.98055700
 H                 -3.54262800   -0.98785600   -3.67050500
 H                  1.68081800   -3.60704100   -4.06649900
 H                 -0.57302800   -2.93281100   -6.91075600
 H                 -0.50006300   -4.54545700   -6.20197300
 H                  0.98697000   -3.62232200   -6.42426400
 H                  1.33334700   -3.00880500   -0.53672700
 H                  2.26195500   -1.77660500   -1.38364500
 H                  2.44174200   -3.47259900   -1.84171300
 H                  0.44517900    0.41733600   -1.07640100
 O                 -2.28606600   -1.83484700    2.63089800
 H                  3.64673600    3.03086600    1.64879900
 H                  0.09291600    5.17135800    0.57559600
 H                  2.17024900    0.00657700    2.43524700
 H                  3.67637900    0.70364100    1.81493500
 H                  2.57078100   -0.15892700    0.73237800
 H                 -1.89342400    4.05726600    0.04105600
 H                 -2.19025900    2.72579500    1.16885100
 H                 -1.78548300    2.37492500   -0.50717700
 H                  2.06681600    6.37890700    1.45273900
 H                  3.16395000    5.78210600    0.20671500
 H                  3.53551000    5.49264100    1.90672200
 H                 -2.09591400   -2.85374500    0.33850100
 C                 -1.28600900   -0.40682200    5.43424100
 C                 -0.56067200   -0.12413000    4.34960900
 H                 -0.88056200   -0.99485300    6.25288600
 H                 -2.30755700   -0.04444100    5.54260900
 C                 -1.05625900    0.68367200    3.18214900
 H                  0.45925200   -0.50166700    4.27105200
 H                 -2.10560200    0.95895600    3.35691400
 H                 -0.48992200    1.62020500    3.13760600
 H                 -2.03421500   -1.43221600    3.47789000

G          -1124.006488 a.u.
EZPE       -1123.944129 a.u.

58
B
 C                 -1.09572800    0.75206300    0.17643900
 C                 -2.03739000    0.07304700    0.94579000
 C                  0.05609900    0.08224200   -0.25114300
 C                  0.26322600   -1.25507000    0.08837200
 C                 -0.68782500   -1.93241200    0.85810400
 C                 -1.83492600   -1.26669600    1.28979900
 C                  1.50298600   -1.96229800   -0.33577200
 C                 -1.30669800    2.18327200   -0.18002300
 C                 -0.90669500    3.19287900    0.71122200
 C                 -1.10865900    4.52860600    0.35706500
 C                 -1.69515500    4.88625500   -0.85689100
 C                 -2.08728500    3.86606100   -1.72540500
 C                 -1.90067800    2.51987400   -1.40902100
 C                 -0.26886000    2.84864700    2.02773800
 C                 -2.33541700    1.44973800   -2.37031000
 C                 -1.87736200    6.32893300   -1.23319700
 C                  1.67452200   -2.34718500   -1.67874300
 C                  2.50309000   -2.24373100    0.61101700
 C                  3.66193400   -2.90551200    0.19697800
 C                  3.85075300   -3.30031600   -1.12647300
 C                  2.84330200   -3.01171200   -2.04952000
 C                  0.61894700   -2.05790100   -2.70955700
 C                  2.35060100   -1.83199400    2.04925100
 C                  5.09527400   -4.02537700   -1.55256700
 H                  2.96932100   -3.31341100   -3.08773700
 H                  0.57489800   -0.98984100   -2.95120600
 H                 -0.37740100   -2.34259000   -2.35636800
 H                  0.82350800   -2.59984100   -3.63678800
 H                  4.43853100   -3.11410100    0.93013400
 H                  5.83124000   -4.06235500   -0.74480600
 H                  5.56260600   -3.54108200   -2.41677300
 H                  4.87027200   -5.05710600   -1.84743600
 H                  1.57233100   -2.41181700    2.55854600
 H                  2.06189300   -0.77905600    2.13573500
 H                  3.28682700   -1.97692000    2.59483100
 H                  0.79977600    0.61214500   -0.83932100
 H                 -2.93723600    0.57341700    1.29116500
 O                 -2.81025700   -1.82813700    2.04934700
 H                 -0.79881300    5.30895300    1.04941900
 H                 -2.55248500    4.12359400   -2.67507400
 H                 -0.94693200    2.26832700    2.66311100
 H                  0.01560200    3.75274200    2.57224100
 H                  0.62903700    2.23640700    1.88826000
 H                 -2.81512900    1.88619700   -3.25021300
 H                 -3.04257800    0.75537800   -1.90371200
 H                 -1.48542800    0.84764600   -2.71067900
 H                 -1.88201600    6.97445600   -0.35035500
 H                 -2.81377400    6.48484700   -1.77768100
 H                 -1.06429300    6.67099600   -1.88527800
 H                 -0.50474400   -2.96537500    1.12973400
 C                 -2.69175700   -3.19205700    2.41068900
 C                 -1.74620700   -3.45080200    3.54169600
 H                 -2.42312100   -3.80357200    1.53773400
 H                 -3.70276400   -3.49882100    2.70389800
 C                 -1.09321800   -2.51752800    4.22967400
 H                 -1.62798900   -4.50458200    3.79358400
 H                 -1.19812100   -1.46070500    3.99928800
 H                 -0.43328100   -2.78340100    5.05027000

G          -1120.547259   a.u.
EZPE       -1120.485840   a.u.

58
TS-B
 C                  2.13310600   -0.83611400   -0.64687200
 C                  0.90946400   -1.39061400   -0.34522100
 H                 -0.34335500    0.98352600   -1.63307700
 H                  0.66469300   -2.40102800   -0.66199700
 C                 -0.93645200    1.44664700   -0.84758300
 H                 -1.88449900   -0.98222200   -1.47010900
 H                 -0.72403300    2.49658500   -0.66474100
 C                 -0.05119500   -0.68348200    0.44132200
 C                  0.23884400    0.69005400    0.75627800
 C                 -2.42879500   -0.42664500   -0.71226800
 C                 -2.19345500    0.92474300   -0.53938500
 O                 -1.19665600   -1.18259800    0.71519100
 H                 -0.38860200    1.17132000    1.49832000
 H                 -2.84435500    1.49021500    0.12402700
 C                  1.87798300    2.59308600    1.00017100
 C                  1.90651600    2.85099100    2.38722600
 C                  2.16808600    3.63056900    0.09231100
 C                  2.20943900    4.13579000    2.83574000
 C                  2.45252900    4.90624000    0.58648400
 C                  2.47513700    5.18275200    1.95179100
 H                  2.24482700    4.32174900    3.90755000
 H                  2.66488200    5.70564100   -0.12072200
 C                  2.19562300    3.41300500   -1.39659300
 H                  3.16129400    3.00823700   -1.72147400
 H                  1.42807000    2.71012300   -1.72794400
 H                  2.04737200    4.35954800   -1.92391400
 C                  1.65170300    1.76636600    3.39825000
 H                  0.58007700    1.59901100    3.55626300
 H                  2.08166500    0.81041300    3.08518000
 H                  2.08382900    2.03744600    4.36540200
 C                  2.76084500    6.56627600    2.46030300
 H                  3.25571200    7.17696100    1.70001200
 H                  1.83407900    7.07994400    2.74390500
 H                  3.39858800    6.54079500    3.34951400
 C                  3.14861400   -1.60027200   -1.42400900
 C                  3.28000100   -1.38106400   -2.80608600
 C                  3.98413100   -2.52342400   -0.77185600
 C                  4.24386800   -2.09794100   -3.51729900
 C                  4.93702400   -3.21865700   -1.51822900
 C                  5.08026200   -3.02368000   -2.89257400
 H                  4.34371900   -1.92666900   -4.58738800
 H                  5.58710500   -3.92844500   -1.01032800
 C                  2.39507000   -0.39552500   -3.51632800
 H                  1.33636400   -0.64808100   -3.38957900
 H                  2.52602100    0.61936200   -3.12426400
 H                  2.61322500   -0.37458000   -4.58716200
 C                  3.86609600   -2.75708200    0.70807400
 H                  3.93208200   -1.81788200    1.26817700
 H                  2.90252400   -3.20926200    0.96744100
 H                  4.65753000   -3.42274100    1.06221500
 C                  6.08962800   -3.80767400   -3.68139400
 H                  5.66538800   -4.75844200   -4.02720600
 H                  6.41891000   -3.25762700   -4.56774600
 H                  6.97025900   -4.04695900   -3.07789300
 C                  1.54441900    1.22947500    0.51212500
 C                  2.44666000    0.48027500   -0.20685600
 H                  3.43240600    0.88164900   -0.42432200
 H                 -3.35527500   -0.87808200   -0.37185100

G          -1120.493064   a.u.
EZPE       -1120.432316   a.u.

58
Int-B
 C                  2.16729100   -0.95949100   -0.62899900
 C                  0.99229200   -1.55916500   -0.30971300
 H                 -0.46978400    1.01266600   -1.38582400
 H                  0.79340600   -2.59169800   -0.58247900
 C                 -0.77355900    1.31490500   -0.37712700
 H                 -2.65921900    0.21040800   -2.05967100
 H                 -0.59453400    2.39416600   -0.28865800
 C                  0.00141600   -0.87398100    0.51030500
 C                  0.15901300    0.62511300    0.66902000
 C                 -3.03081600    0.50548500   -1.07998300
 C                 -2.22416700    1.03440100   -0.16245500
 O                 -0.95180100   -1.45852500    1.01185600
 H                 -0.21950500    0.89937800    1.65868800
 H                 -2.62504700    1.30846800    0.81367800
 C                  1.85587500    2.52564700    0.93069900
 C                  1.88807300    2.79827700    2.31408800
 C                  2.11420500    3.55962900    0.00757000
 C                  2.16270600    4.09517400    2.74639200
 C                  2.36876100    4.84638400    0.48620400
 C                  2.39334300    5.13822700    1.84920300
 H                  2.20439400    4.29247600    3.81592400
 H                  2.55700300    5.64293900   -0.23075200
 C                  2.13541100    3.32165100   -1.47784400
 H                  3.07635400    2.85724400   -1.79408900
 H                  1.32803200    2.66029600   -1.80207900
 H                  2.04124700    4.26818100   -2.01689000
 C                  1.67175300    1.71908900    3.33995200
 H                  0.61133200    1.60881400    3.59619800
 H                  2.02685700    0.74536500    2.99046800
 H                  2.20136400    1.96158800    4.26539800
 C                  2.64450700    6.53500000    2.33862900
 H                  3.17205500    7.13205800    1.58949900
 H                  1.70055500    7.04739100    2.56164700
 H                  3.23627800    6.53503200    3.25910000
 C                  3.21506800   -1.67789800   -1.40353100
 C                  3.35243600   -1.42187300   -2.77883800
 C                  4.07720800   -2.57843600   -0.75650400
 C                  4.34910400   -2.08809700   -3.49216800
 C                  5.06506100   -3.21959400   -1.50632500
 C                  5.21416200   -2.99299600   -2.87478500
 H                  4.45315900   -1.89189400   -4.55749100
 H                  5.73825800   -3.91173300   -1.00454900
 C                  2.43793900   -0.45317700   -3.47388000
 H                  1.38803200   -0.74620500   -3.36304300
 H                  2.52952000    0.55636400   -3.05658800
 H                  2.66497000   -0.39795600   -4.54145700
 C                  3.95328500   -2.84621100    0.71727400
 H                  3.92941100   -1.91551700    1.29461300
 H                  3.02919000   -3.38619700    0.95102000
 H                  4.79306300   -3.44768600    1.07458000
 C                  6.26188700   -3.71979300   -3.66792100
 H                  5.85541600   -4.64127100   -4.10260600
 H                  6.63258600   -3.10775800   -4.49547400
 H                  7.11227400   -4.00326700   -3.04116800
 C                  1.55321100    1.14990700    0.46352300
 C                  2.46075800    0.39758400   -0.19086500
 H                  3.45649100    0.78554300   -0.38622100
 H                 -4.08858100    0.34757200   -0.88654700

G          -1120.533338   a.u.
EZPE       -1120.471339  a.u.

58
PDT-B
 C                  2.22584400   -0.81017100   -1.18211200
 C                  0.91309500   -1.22312600   -1.41315400
 H                 -1.94800100    1.52442400   -0.74114000
 H                  0.72127000   -2.18424300   -1.88641900
 C                 -1.13958900    1.66518200   -0.01782900
 H                 -3.49973700    0.48015300    0.82318500
 H                 -0.85853800    2.72383000   -0.02752300
 C                 -0.15617200   -0.41256700   -1.03616100
 C                  0.05407100    0.83609200   -0.42862400
 C                 -2.79883300    0.72582500    1.61826400
 C                 -1.62685500    1.30053800    1.35632100
 O                 -1.44147700   -0.79068100   -1.24542000
 H                 -0.94368500    1.52768600    2.17484600
 C                  1.66872500    2.54561300    0.46976200
 C                  1.97510100    2.57733800    1.84147000
 C                  1.66773300    3.73614900   -0.27943700
 C                  2.24962600    3.80536800    2.44718700
 C                  1.95179900    4.94245300    0.36205900
 C                  2.23767200    4.99981700    1.72696300
 H                  2.48158000    3.82647900    3.51029100
 H                  1.95237300    5.86093000   -0.22169400
 C                  1.37424300    3.71675600   -1.75288500
 H                  2.04039900    3.02790200   -2.28349200
 H                  0.35043800    3.38237200   -1.95589400
 H                  1.49474400    4.71236500   -2.18768900
 C                  2.03812400    1.31316200    2.65274600
 H                  1.20069500    0.64439600    2.43366000
 H                  2.95473400    0.75136400    2.43635900
 H                  2.03216900    1.53638000    3.72306100
 C                  2.50132800    6.31353500    2.40548400
 H                  2.93732200    7.04019500    1.71364400
 H                  1.57160000    6.74943100    2.79165800
 H                  3.18119800    6.19594600    3.25448100
 C                  3.36995300   -1.68007400   -1.57360100
 C                  3.93116600   -1.56915600   -2.85730700
 C                  3.89180700   -2.60483800   -0.65253300
 C                  5.00582600   -2.39132800   -3.20100200
 C                  4.96680100   -3.40935500   -1.03432100
 C                  5.53616400   -3.32054500   -2.30522600
 H                  5.44028500   -2.30042400   -4.19466400
 H                  5.37006700   -4.12278800   -0.31821200
 C                  3.39363100   -0.57549700   -3.84820700
 H                  2.33157700   -0.74769300   -4.05383500
 H                  3.47671600    0.44967600   -3.47045700
 H                  3.93775000   -0.63371400   -4.79445200
 C                  3.31039900   -2.72647600    0.72786300
 H                  3.39595400   -1.78521900    1.28229700
 H                  2.24336800   -2.97180500    0.69379600
 H                  3.82152500   -3.50521300    1.29979900
 C                  6.67105500   -4.21897600   -2.70633000
 H                  6.29715700   -5.15185300   -3.14626200
 H                  7.31328700   -3.74293000   -3.45313700
 H                  7.28839800   -4.49147800   -1.84521600
 C                  1.37576400    1.24290900   -0.19462000
 C                  2.44578900    0.42473700   -0.57255700
 H                  3.46267400    0.75790900   -0.38513600
 H                 -3.09777500    0.47972600    2.63415100
 H                 -1.44657000   -1.65472100   -1.67716100

G          -1120.565974   a.u.
EZPE       -1120.502876  a.u.

20
A-H
 C                 -1.18826100    0.68685000    0.22003400
 C                 -2.09996200    0.05573300    1.01398700
 C                 -0.79018900   -2.01211900    0.99052600
 C                 -1.90218300   -1.30243100    1.39874900
 H                  0.54325200    0.59082000   -0.80724300
 H                 -2.98506100    0.57957000    1.35580000
 O                 -2.90690400   -1.77371000    2.17680000
 H                 -0.65790800   -3.03462000    1.33073700
 C                 -2.89133500   -3.13733500    2.56190100
 C                 -2.02424100   -3.42879000    3.74561800
 H                 -2.61156300   -3.77404800    1.71171100
 H                 -3.93322300   -3.37857800    2.80431100
 C                 -1.35152400   -2.52153400    4.44753600
 H                 -1.98661700   -4.48167500    4.02463700
 H                 -1.37822900   -1.46666500    4.18770800
 H                 -0.75019400   -2.80687000    5.30578300
 N                 -0.07786300    0.04623400   -0.22419400
 B                  0.21104500   -1.31798900    0.11151000
 H                  1.22019200   -1.79966600   -0.32199000
 H                 -1.32128500    1.72012800   -0.08461000

G             -427.004911   a.u.
EZPE       -426.970245   a.u.

20
TSA-H-C3
 C                  2.08082000   -0.90011600   -0.56845000
 C                  0.94307900   -1.53534000   -0.17909700
 H                 -0.53744700    0.76271700   -1.35925000
 H                  0.75183400   -2.55088900   -0.50939100
 C                 -1.13630900    1.17455100   -0.55036200
 H                 -1.88462000   -1.33895600   -1.12760800
 H                 -1.01362800    2.24037500   -0.37851500
 C                 -0.01360700   -0.90221600    0.69539700
 C                  0.19238200    0.46124900    1.04539400
 C                 -2.39744100   -0.85175200   -0.30271000
 C                 -2.30503100    0.53102300   -0.16280600
 O                 -1.11447400   -1.50472900    0.98794500
 H                 -0.46693700    0.85873900    1.81149400
 H                 -2.96643700    1.02921500    0.54276200
 B                  1.49965100    1.14295900    0.65755400
 N                  2.36541200    0.38012400   -0.17630300
 H                  3.24503300    0.75351800   -0.50626600
 H                 -3.26553500   -1.38203300    0.07639900
 H                  1.82969500    2.25471400    0.95805900
 H                  2.81417400   -1.38388400   -1.20650500

G             -426.954470   a.u.
EZPE       -426.921431   a.u.

20
IntA-H-C3
 C                  2.26803100   -0.69082600   -0.58292200
 C                  1.23350900   -1.42120700   -0.11131200
 H                 -0.60146500    0.77074600   -1.38640900
 H                  1.21518300   -2.49388300   -0.27117000
 C                 -0.94434700    1.11063900   -0.40160700
 H                 -2.60518400   -0.47989100   -1.93561500
 H                 -0.96308400    2.20831700   -0.42930000
 C                  0.18098000   -0.82624300    0.71038300
 C                  0.08895700    0.68566900    0.69580900
 C                 -3.02297800   -0.15776700   -0.98334100
 C                 -2.32651600    0.60200900   -0.14088500
 O                 -0.60395600   -1.51607300    1.35210300
 H                 -0.31303400    1.01703700    1.66031000
 H                 -2.76932500    0.89567900    0.81135600
 B                  1.41629000    1.42598500    0.29456800
 N                  2.40095700    0.66798800   -0.37151900
 H                  3.24875500    1.08518100   -0.72987900
 H                 -4.03291100   -0.48697700   -0.75272700
 H                  1.58853000    2.60117500    0.44179200
 H                  3.07181900   -1.15843900   -1.14519400

G             -427.008070   a.u.
EZPE       -426.972228   a.u.

20
PDT-A-H
 C                  2.62811900   -0.63966400    0.47506800
 C                  1.61585900   -1.48780400    0.12714400
 H                 -1.56086300    0.18717300   -1.83069100
 H                  1.75664900   -2.55889300    0.24183200
 C                 -1.17317400    0.85989700   -1.05710700
 H                 -3.61056100   -0.41643600   -0.65682700
 H                 -1.04183900    1.84874700   -1.51527500
 C                  0.38693800   -0.97686000   -0.37755800
 C                  0.16735400    0.38169500   -0.54490000
 C                 -3.32481700    0.29028500    0.11989900
 C                 -2.18300100    0.97215300    0.05035500
 O                 -0.59612800   -1.84331000   -0.71518500
 H                 -1.92209200    1.66303500    0.85371600
 B                  1.28918800    1.30595700   -0.16123300
 N                  2.48771800    0.70077500    0.34398800
 H                  3.28435300    1.25854200    0.62102900
 H                 -4.01239400    0.41093600    0.95352100
 H                  1.26004700    2.50265100   -0.25112300
 H                  3.57150200   -1.00933800    0.86361900
 H                 -0.29301000   -2.74772500   -0.56198200

G             -427.019998   a.u.
EZPE       -426.985141   a.u.

20
B-H
 C                 -1.10817200    0.74519700    0.13032400
 C                 -2.02753000    0.08670300    0.93561200
 C                  0.04404700    0.09256700   -0.30989200
 C                  0.26274800   -1.22655900    0.07363900
 C                 -0.64843200   -1.90102000    0.88573200
 C                 -1.80315500   -1.24154800    1.31477000
 H                  0.76203300    0.60849800   -0.93999900
 H                 -2.93090100    0.58054600    1.28087600
 O                 -2.76582100   -1.79503100    2.09695500
 H                 -0.44331300   -2.92094900    1.19040600
 C                 -2.68066300   -3.17202800    2.41460800
 C                 -1.76835300   -3.48305700    3.55916700
 H                 -2.39951600   -3.75745900    1.52783000
 H                 -3.70359200   -3.47189700    2.67248300
 C                 -1.11390300   -2.58090200    4.28488700
 H                 -1.67789400   -4.54539300    3.78551200
 H                 -1.19483000   -1.51723200    4.07734800
 H                 -0.47581400   -2.87902100    5.11165500
 H                  1.15874800   -1.74693900   -0.25376100
 H                 -1.29562200    1.77593300   -0.15789000

G             -423.574442   a.u.
EZPE       -423.540010   a.u.

20
TSB-H
 C                  2.13003200   -0.82987100   -0.64052500
 C                  0.91343300   -1.39277900   -0.34719000
 H                 -0.33685300    0.98068700   -1.62789900
 H                  0.66776400   -2.40263200   -0.66472300
 C                 -0.93201300    1.44431600   -0.84456500
 H                 -1.89456100   -0.98052800   -1.46985500
 H                 -0.71951800    2.49474300   -0.66695100
 C                 -0.05321800   -0.68915000    0.44147600
 C                  0.24026100    0.68515000    0.76241000
 C                 -2.43842900   -0.42004200   -0.71574100
 C                 -2.19221000    0.92735700   -0.53753800
 O                 -1.19474000   -1.19232400    0.71588800
 H                 -0.38134800    1.16282400    1.51275400
 H                 -2.84242700    1.49684800    0.12314200
 C                  1.54233100    1.21009900    0.50985800
 C                  2.45611600    0.48168800   -0.20646200
 H                  3.43614600    0.89259400   -0.43057000
 H                 -3.36717300   -0.86622600   -0.37455400
 H                  1.78520000    2.20987600    0.86004900
 H                  2.86499700   -1.39731900   -1.20622900

G             -423.518789   a.u.
EZPE       -423.486035   a.u.

20
Int-B-H
 C                  2.36737900   -0.88789500   -0.35050400
 C                  1.24115400   -1.55599000   -0.01390300
 H                 -0.51717700    0.80615000   -1.49134200
 H                  1.15649600   -2.63281100   -0.12816500
 C                 -0.85304000    1.16244000   -0.51097900
 H                 -2.65419800   -0.14911300   -2.13708100
 H                 -0.77669500    2.25774600   -0.52228500
 C                  0.11898800   -0.85794100    0.61086400
 C                  0.14083500    0.66090900    0.58268500
 C                 -3.04334100    0.15256000   -1.16617800
 C                 -2.27543000    0.77194400   -0.27217200
 O                 -0.82177500   -1.45912800    1.11506400
 H                 -0.24458900    1.01170500    1.54860300
 H                 -2.69357100    1.05056000    0.69535400
 C                  1.47569400    1.26928400    0.30660200
 C                  2.50675100    0.54304300   -0.15506900
 H                  3.45767100    1.01058800   -0.39230400
 H                 -4.08553300   -0.07715000   -0.96036700
 H                  1.56580500    2.34553200    0.43693000
 H                  3.21200800   -1.43203100   -0.76713500

G             -423.559694   a.u.
EZPE       -423.524542   a.u.

20
PDT-B-H
 C                  2.54190700   -0.79375600    0.65395200
 C                  1.47829800   -1.60445600    0.26744000
 H                 -1.34640900    0.32104500   -1.95066100
 H                  1.52270100   -2.68096600    0.42069200
 C                 -0.97924000    0.95097700   -1.13394500
 H                 -3.52371000   -0.13859000   -0.97108400
 H                 -0.71882600    1.92879200   -1.55798900
 C                  0.34495300   -1.03919500   -0.31856600
 C                  0.26468600    0.34716000   -0.53094900
 C                 -3.25787600    0.53473800   -0.15873800
 C                 -2.06716200    1.12787900   -0.11165000
 O                 -0.71150600   -1.79035800   -0.71539900
 H                 -1.82602200    1.78737800    0.72310800
 C                  1.34516700    1.13483400   -0.13635600
 C                  2.48090300    0.58183500    0.45303100
 H                  3.30886400    1.21916600    0.74824200
 H                 -4.00700400    0.69899600    0.61178700
 H                  1.28972300    2.20845900   -0.30204600
 H                  3.41866700   -1.24502300    1.10981400
 H                 -0.52389500   -2.71896100   -0.52724600

G             -423.592757   a.u.
EZPE       -423.557986   a.u.










