53
A=-2094.0091772
Pd      -1.113717000     -0.176933000     -2.082039000
P        0.217554000      0.248972000     -0.346959000
C       -0.405104000     -0.659403000      1.127718000
C       -1.774620000     -0.864033000      1.364833000
S       -3.083606000     -0.276670000      0.262221000
O       -2.768787000     -1.008570000     -1.045347000
O       -2.873785000      1.176582000      0.135585000
O       -4.346826000     -0.737614000      0.839037000
C       -2.179516000     -1.563623000      2.500388000
C       -1.241934000     -2.071656000      3.392111000
C        0.523368000     -1.188681000      2.032937000
C        0.296819000      2.027442000      0.055333000
C       -0.421718000      2.924216000     -0.741630000
H       -0.993386000      2.529883000     -1.575815000
C       -0.440420000      4.287712000     -0.462371000
H       -1.010566000      4.963098000     -1.092611000
C        0.257155000      4.765256000      0.641787000
H        0.247086000      5.826096000      0.878975000
C        0.969241000      3.894506000      1.464735000
H        1.500679000      4.285828000      2.325146000
C        0.990218000      2.525917000      1.181119000
O        1.664118000      1.618094000      1.928553000
C        2.293083000      2.049211000      3.119874000
H        3.101789000      2.761984000      2.912816000
H        2.713222000      1.151277000      3.575436000
H        1.571530000      2.503394000      3.809994000
C        1.925822000     -0.322561000     -0.632658000
C        3.007054000      0.559413000     -0.693874000
H        2.843816000      1.613398000     -0.494528000
C        4.286912000      0.109180000     -1.014014000
H        5.115095000      0.810618000     -1.053538000
C        4.490024000     -1.240947000     -1.282683000
H        5.483687000     -1.605506000     -1.530477000
C        3.425715000     -2.141245000     -1.249261000
H        3.598721000     -3.188201000     -1.473574000
C        2.141937000     -1.686116000     -0.936678000
O        1.043259000     -2.471787000     -0.909160000
C        1.166120000     -3.848120000     -1.216785000
H        1.545187000     -3.996442000     -2.235676000
H        0.157942000     -4.256383000     -1.139908000
H        1.823680000     -4.358254000     -0.501589000
C        0.127297000     -1.895598000      3.170102000
C        0.301491000      0.525651000     -3.343739000
H        1.002435000     -0.284997000     -3.572736000
H       -0.296119000      0.780743000     -4.234248000
H        0.861946000      1.409808000     -3.027681000
C        1.144868000     -2.448240000      4.134266000
H        0.982319000     -3.517350000      4.315875000
H        2.165139000     -2.324283000      3.757178000
H        1.085002000     -1.945298000      5.107903000
H       -1.580125000     -2.620359000      4.268983000
H        1.583287000     -1.043040000      1.847138000
H       -3.243701000     -1.708299000      2.657169000
59
1E,E=-2172.5960658
Pd       2.067290000     -0.773572000      0.304737000
P       -0.217467000     -0.226532000      0.324536000
C       -0.638021000      1.003506000     -0.979736000
C        0.263127000      2.015025000     -1.350729000
S        1.894571000      2.200053000     -0.604097000
O        2.591497000      0.891885000     -0.980673000
O        1.666638000      2.283065000      0.851410000
O        2.525375000      3.347038000     -1.260651000
C       -0.082000000      2.917244000     -2.355941000
C       -1.307085000      2.816240000     -3.004493000
C       -1.860593000      0.912695000     -1.655444000
C       -0.777986000      0.438104000      1.932312000
C        0.170185000      0.557768000      2.953444000
H        1.191175000      0.251878000      2.747812000
C       -0.162813000      1.086339000      4.197714000
H        0.593534000      1.173251000      4.971746000
C       -1.464220000      1.520135000      4.424931000
H       -1.740960000      1.942566000      5.387665000
C       -2.428578000      1.429981000      3.422683000
H       -3.435974000      1.781062000      3.617285000
C       -2.092583000      0.894737000      2.175368000
O       -2.977330000      0.768814000      1.156039000
C       -4.278888000      1.296790000      1.315600000
H       -4.829927000      0.778404000      2.111206000
H       -4.784882000      1.132856000      0.362890000
H       -4.250421000      2.372104000      1.531219000
C       -1.249327000     -1.696103000     -0.022929000
C       -2.136441000     -2.238972000      0.908103000
H       -2.287397000     -1.731174000      1.854982000
C       -2.824710000     -3.423512000      0.644897000
H       -3.512193000     -3.826974000      1.382681000
C       -2.622326000     -4.078900000     -0.565093000
H       -3.155913000     -5.000240000     -0.784590000
C       -1.726924000     -3.571311000     -1.506762000
H       -1.570199000     -4.100091000     -2.440791000
C       -1.032106000     -2.390538000     -1.234022000
O       -0.120476000     -1.834766000     -2.065772000
C        0.161358000     -2.462159000     -3.301630000
H        0.560226000     -3.473994000     -3.154543000
H        0.916176000     -1.838831000     -3.782189000
H       -0.732244000     -2.509346000     -3.937008000
C       -2.215246000      1.807242000     -2.667382000
C        1.643535000     -2.427201000      1.421203000
H        2.559228000     -2.778036000      1.909569000
H        0.883679000     -2.237430000      2.184937000
H        1.274541000     -3.193707000      0.730128000
C       -3.543752000      1.697244000     -3.370039000
H       -4.067248000      0.775058000     -3.097745000
H       -4.199440000      2.540252000     -3.116396000
H       -3.420763000      1.704280000     -4.459584000
H       -1.557676000      3.527279000     -3.789441000
H       -2.554956000      0.123734000     -1.381905000
H        0.635404000      3.687693000     -2.620023000
C        4.259983000     -0.825949000      0.843759000
H        4.327603000     -1.249204000      1.842450000
H        4.496064000      0.229075000      0.734984000
C        4.084042000     -1.619048000     -0.258769000
H        4.190627000     -1.203418000     -1.257519000
H        4.008054000     -2.700010000     -0.173331000
59
2E,E=-2172.5841668
Pd       2.282385000     -0.676399000      0.088144000
P       -0.193009000     -0.287154000      0.230014000
C       -0.682556000      1.323034000     -0.521013000
C        0.177105000      2.431258000     -0.447455000
S        1.780427000      2.359505000      0.369665000
O        2.560829000      1.338787000     -0.475248000
O        1.527969000      1.829216000      1.723412000
O        2.374389000      3.690698000      0.250703000
C       -0.186327000      3.639667000     -1.039218000
C       -1.395125000      3.753297000     -1.716164000
C       -1.886203000      1.457260000     -1.221241000
C       -0.918227000     -0.328191000      1.913086000
C       -0.026296000     -0.463623000      2.982927000
H        1.036073000     -0.509056000      2.766704000
C       -0.465868000     -0.484304000      4.304608000
H        0.250140000     -0.582815000      5.114911000
C       -1.824289000     -0.352785000      4.569190000
H       -2.187155000     -0.361696000      5.593975000
C       -2.737763000     -0.192978000      3.528382000
H       -3.791606000     -0.078252000      3.757140000
C       -2.292809000     -0.171100000      2.202591000
O       -3.124304000     -0.012973000      1.143392000
C       -4.497872000      0.215536000      1.385600000
H       -4.967853000     -0.641392000      1.885815000
H       -4.954539000      0.351983000      0.403978000
H       -4.653607000      1.119820000      1.987212000
C       -1.083685000     -1.568826000     -0.732957000
C       -1.900544000     -2.538721000     -0.146748000
H       -2.110191000     -2.480989000      0.916594000
C       -2.447810000     -3.578829000     -0.899018000
H       -3.083290000     -4.318461000     -0.420350000
C       -2.177369000     -3.655835000     -2.261337000
H       -2.603503000     -4.456517000     -2.860508000
C       -1.348215000     -2.715117000     -2.873191000
H       -1.135466000     -2.793396000     -3.934042000
C       -0.791025000     -1.684222000     -2.111794000
O        0.058166000     -0.750760000     -2.601835000
C        0.417780000     -0.789206000     -3.969225000
H        0.919650000     -1.731307000     -4.224988000
H        1.108559000      0.041952000     -4.114282000
H       -0.459073000     -0.654459000     -4.615332000
C       -2.262591000      2.661061000     -1.821918000
C       -3.576086000      2.786046000     -2.549726000
H       -3.453316000      3.297584000     -3.511396000
H       -4.022412000      1.805418000     -2.744519000
H       -4.299647000      3.369855000     -1.965729000
H       -1.664389000      4.702366000     -2.175629000
H       -2.546534000      0.598677000     -1.298079000
H        0.500074000      4.476997000     -0.963789000
C        4.315147000     -0.768327000     -0.089842000
H        4.680888000     -0.042547000      0.641857000
H        4.735292000     -1.762056000      0.093623000
H        4.534512000     -0.425598000     -1.105210000
C        2.214231000     -2.800931000     -0.309045000
H        3.103254000     -3.037817000     -0.886871000
H        1.261223000     -2.999282000     -0.792355000
C        2.282169000     -2.610092000      1.063354000
H        1.384547000     -2.671864000      1.673014000
H        3.225918000     -2.691771000      1.596349000
59
3TSE,E=-2172.5655833, Imaginary =-329.0406 
Pd       2.155489000     -0.581045000      0.015215000
P       -0.152699000     -0.289850000      0.233659000
C       -0.767522000      1.224254000     -0.615168000
C        0.013185000      2.390011000     -0.671163000
S        1.655196000      2.502778000      0.065700000
O        2.441039000      1.424609000     -0.685789000
O        1.486243000      2.153441000      1.488083000
O        2.162547000      3.838732000     -0.253615000
C       -0.468128000      3.517414000     -1.334776000
C       -1.712812000      3.493104000     -1.952994000
C       -2.011578000      1.217821000     -1.256112000
C       -0.722003000     -0.209176000      1.971454000
C        0.254634000     -0.255495000      2.971527000
H        1.295536000     -0.322001000      2.670579000
C       -0.077466000     -0.170305000      4.321241000
H        0.701883000     -0.201202000      5.076585000
C       -1.411432000     -0.019768000      4.683234000
H       -1.690306000      0.054648000      5.731391000
C       -2.407420000      0.050971000      3.710677000
H       -3.440841000      0.179404000      4.013269000
C       -2.070405000     -0.035752000      2.356220000
O       -2.984866000      0.024743000      1.357160000
C       -4.334809000      0.284827000      1.685349000
H       -4.765423000     -0.522184000      2.292618000
H       -4.866605000      0.340787000      0.734194000
H       -4.440602000      1.238645000      2.217090000
C       -1.051029000     -1.689245000     -0.537396000
C       -1.807242000     -2.603425000      0.198526000
H       -1.947792000     -2.439364000      1.261925000
C       -2.377250000     -3.724901000     -0.405077000
H       -2.964231000     -4.420635000      0.187652000
C       -2.189349000     -3.939911000     -1.766347000
H       -2.632936000     -4.806174000     -2.250718000
C       -1.422989000     -3.054649000     -2.524797000
H       -1.275584000     -3.240571000     -3.583288000
C       -0.844418000     -1.939406000     -1.913064000
O       -0.057625000     -1.044528000     -2.554187000
C        0.203170000     -1.214542000     -3.933559000
H        0.716003000     -2.164961000     -4.129977000
H        0.853546000     -0.385224000     -4.213680000
H       -0.721857000     -1.169450000     -4.522540000
C       -2.503370000      2.339462000     -1.927331000
C       -3.853615000      2.313391000     -2.595974000
H       -3.798096000      2.692263000     -3.623360000
H       -4.263520000      1.298871000     -2.634192000
H       -4.575254000      2.944053000     -2.060585000
H       -2.071355000      4.381068000     -2.470232000
H       -2.612192000      0.313400000     -1.229312000
H        0.159987000      4.402124000     -1.362785000
C        4.350338000     -0.615527000     -0.299008000
H        5.216727000     -1.267787000     -0.224223000
H        4.220565000     -0.287796000     -1.333356000
H        4.461891000      0.231817000      0.381148000
C        2.041342000     -2.559313000      0.596401000
H        1.435058000     -3.100263000     -0.128298000
H        1.683632000     -2.619082000      1.623393000
C        3.443620000     -2.448921000      0.368548000
H        4.101294000     -2.440141000      1.233210000
H        3.855895000     -2.940323000     -0.508155000
59
4E, E=-2172.609419
Pd       2.093994000      0.107704000     -0.230823000
P       -0.060360000     -0.294810000      0.216318000
C       -1.104051000      1.010606000     -0.553959000
C       -0.679023000      2.346136000     -0.654435000
S        0.920134000      2.939921000     -0.048953000
O        1.917175000      2.138460000     -0.886275000
O        0.971176000      2.554126000      1.373515000
O        0.976697000      4.367077000     -0.369637000
C       -1.510370000      3.289360000     -1.256432000
C       -2.747997000      2.919176000     -1.769725000
C       -2.349981000      0.656843000     -1.086558000
C       -0.421875000     -0.341998000      2.006031000
C        0.635468000     -0.148732000      2.900368000
H        1.628265000      0.019320000      2.494906000
C        0.428453000     -0.131536000      4.276860000
H        1.265062000      0.026942000      4.950295000
C       -0.860741000     -0.294330000      4.772079000
H       -1.042242000     -0.276039000      5.843757000
C       -1.938205000     -0.472100000      3.905994000
H       -2.936954000     -0.589189000      4.311816000
C       -1.727680000     -0.492463000      2.524090000
O       -2.722229000     -0.666830000      1.619866000
C       -4.058102000     -0.724882000      2.080166000
H       -4.226404000     -1.601975000      2.718506000
H       -4.677195000     -0.807490000      1.185573000
H       -4.331264000      0.185195000      2.628294000
C       -0.610913000     -1.888959000     -0.482025000
C       -1.025008000     -2.953799000      0.321462000
H       -1.098540000     -2.810541000      1.394500000
C       -1.338473000     -4.195315000     -0.230176000
H       -1.662079000     -5.008825000      0.412510000
C       -1.232906000     -4.379425000     -1.605264000
H       -1.478766000     -5.340913000     -2.048890000
C       -0.801990000     -3.341187000     -2.430591000
H       -0.713266000     -3.504318000     -3.499204000
C       -0.478679000     -2.100942000     -1.873658000
O       -0.021977000     -1.045935000     -2.583959000
C        0.150219000     -1.173374000     -3.982867000
H        0.874909000     -1.960735000     -4.225655000
H        0.532790000     -0.209473000     -4.319893000
H       -0.803201000     -1.384567000     -4.483504000
C       -3.186731000      1.593494000     -1.696688000
C       -4.527120000      1.190268000     -2.254697000
H       -4.637395000      1.510072000     -3.297798000
H       -4.666632000      0.104915000     -2.221048000
H       -5.348316000      1.650317000     -1.690272000
H       -3.378402000      3.670907000     -2.240852000
H       -2.676602000     -0.376802000     -1.021439000
H       -1.156149000      4.313312000     -1.320305000
C        4.835843000     -0.872794000     -0.557460000
H        5.908888000     -0.792388000     -0.349456000
H        4.713303000     -1.367611000     -1.527848000
H        4.482070000      0.168111000     -0.668802000
C        2.612431000     -1.783817000      0.287287000
H        2.404103000     -2.408119000     -0.592300000
H        2.072473000     -2.195854000      1.145565000
C        4.106179000     -1.641526000      0.555845000
H        4.268621000     -1.133794000      1.516184000
H        4.563236000     -2.638835000      0.659753000
65
5VF12, E=-2350.3817405
Pd      -1.944829000     -0.265393000      0.342261000
P        0.346922000      0.243132000      0.217935000
C        1.335654000     -1.089917000     -0.584114000
C        0.988299000     -2.443919000     -0.453081000
S       -0.466771000     -2.989677000      0.456858000
O       -1.605468000     -2.316622000     -0.307040000
O       -0.331648000     -2.427555000      1.816357000
O       -0.519263000     -4.447603000      0.329881000
C        1.760448000     -3.424181000     -1.073900000
C        2.869057000     -3.070971000     -1.834022000
C        2.446961000     -0.756423000     -1.367269000
C        1.091174000      0.541644000      1.863819000
C        0.277654000      0.357914000      2.987194000
H       -0.752278000      0.052379000      2.833763000
C        0.770166000      0.519273000      4.279434000
H        0.117190000      0.364834000      5.132951000
C        2.106826000      0.856726000      4.459545000
H        2.510960000      0.982026000      5.460975000
C        2.949559000      1.026678000      3.362717000
H        3.991818000      1.278656000      3.524195000
C        2.452491000      0.864073000      2.065764000
O        3.215762000      1.010226000      0.955035000
C        4.600558000      1.250075000      1.106898000
H        4.791778000      2.210308000      1.603526000
H        5.009345000      1.281764000      0.095712000
H        5.086734000      0.443832000      1.670134000
C        0.650347000      1.741483000     -0.783648000
C        1.129634000      2.936029000     -0.242995000
H        1.412475000      2.968147000      0.804094000
C        1.246348000      4.086173000     -1.023915000
H        1.624101000      5.004749000     -0.584274000
C        0.879769000      4.043748000     -2.365417000
H        0.973450000      4.931072000     -2.986408000
C        0.377513000      2.870382000     -2.928380000
H        0.081840000      2.856050000     -3.971926000
C        0.245961000      1.725424000     -2.137996000
O       -0.271410000      0.554874000     -2.572628000
C       -0.731339000      0.449505000     -3.906602000
H       -1.534361000      1.169435000     -4.108939000
H       -1.118655000     -0.565145000     -4.002909000
H        0.086845000      0.600347000     -4.622322000
C        3.226542000     -1.728740000     -1.997666000
C        4.428085000     -1.344337000     -2.821906000
H        4.419759000     -1.844676000     -3.797400000
H        4.465184000     -0.264533000     -2.999011000
H        5.362216000     -1.632056000     -2.322143000
H        3.458920000     -3.848884000     -2.315029000
H        2.711417000      0.289707000     -1.487254000
H        1.462281000     -4.461119000     -0.955998000
C       -2.350717000      1.655368000      0.979214000
C       -4.186178000     -0.514606000     -0.270446000
H       -4.556394000      0.496325000     -0.407434000
C       -3.953796000     -1.096880000      0.938017000
H       -3.742600000     -2.158992000      1.006927000
H       -4.173770000     -0.544206000      1.844730000
F       -4.195500000     -1.217389000     -1.405324000
H       -1.493724000      2.029510000      1.551459000
H       -3.181611000      1.542852000      1.691537000
C       -2.711428000      2.654407000     -0.113378000
H       -3.583240000      2.315744000     -0.689835000
H       -1.888566000      2.738387000     -0.831694000
C       -3.014178000      4.044490000      0.460121000
H       -2.144276000      4.445203000      0.993742000
H       -3.275335000      4.753492000     -0.334952000
H       -3.851591000      4.010139000      1.168158000
65
6VF12, E=-2350.3751432
Pd      -1.958076000      0.323729000      0.494431000
P        0.551615000      0.205059000      0.277578000
C        1.090695000     -1.161858000     -0.838897000
C        0.333037000     -2.339162000     -0.952201000
S       -1.213613000     -2.579673000     -0.065832000
O       -2.112709000     -1.474393000     -0.640111000
O       -0.930456000     -2.307509000      1.359560000
O       -1.709589000     -3.907781000     -0.425640000
C        0.742808000     -3.358775000     -1.809732000
C        1.896278000     -3.212655000     -2.571168000
C        2.237242000     -1.031776000     -1.629919000
C        1.393851000     -0.076315000      1.883870000
C        0.581039000     -0.202761000      3.015521000
H       -0.495121000     -0.147493000      2.886678000
C        1.113835000     -0.441195000      4.280252000
H        0.456111000     -0.541966000      5.138363000
C        2.490593000     -0.571508000      4.421526000
H        2.926589000     -0.763735000      5.398727000
C        3.329311000     -0.470247000      3.312962000
H        4.399842000     -0.585499000      3.442319000
C        2.790023000     -0.229726000      2.044920000
O        3.547973000     -0.119698000      0.926756000
C        4.941306000     -0.333588000      1.024782000
H        5.420961000      0.416344000      1.667464000
H        5.329219000     -0.236207000      0.009522000
H        5.167008000     -1.337980000      1.404631000
C        1.305437000      1.724232000     -0.414148000
C        2.135615000      2.573610000      0.320164000
H        2.435758000      2.285444000      1.322600000
C        2.581588000      3.785451000     -0.208561000
H        3.228431000      4.429474000      0.380488000
C        2.195589000      4.155972000     -1.492564000
H        2.541815000      5.094007000     -1.919306000
C        1.353671000      3.336244000     -2.244341000
H        1.049598000      3.643851000     -3.239128000
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O        0.053239000      1.284553000     -2.335132000
C       -0.481302000      1.652004000     -3.591343000
H       -1.039318000      2.594406000     -3.524473000
H       -1.159261000      0.844417000     -3.869919000
H        0.306964000      1.744419000     -4.349705000
C        2.657999000     -2.041774000     -2.498356000
C        3.908242000     -1.882171000     -3.324211000
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H        0.134092000     -4.255110000     -1.872734000
C       -3.995472000      0.078051000      0.741382000
H       -4.001339000     -0.911930000      1.211867000
H       -4.378985000      0.819847000      1.455892000
C       -1.923929000      2.059129000      1.747580000
H       -0.912536000      2.335474000      2.028874000
H       -2.623553000      1.848343000      2.551033000
C       -2.414938000      2.439062000      0.507305000
H       -3.467691000      2.544042000      0.265624000
C       -4.765007000      0.083828000     -0.565497000
H       -4.725289000      1.077462000     -1.036183000
H       -4.290801000     -0.617343000     -1.260192000
C       -6.234144000     -0.312036000     -0.364566000
H       -6.775809000     -0.304333000     -1.318169000
H       -6.311910000     -1.320973000      0.056563000
H       -6.746759000      0.376654000      0.318786000
F       -1.638397000      3.112631000     -0.356178000
65
7VF12, E=-2271.8134009,Imaginary=-327.0249
Pd      -1.745447000      0.146680000      0.513091000
P        0.583830000      0.202197000      0.306917000
C        1.210860000     -0.970416000     -0.966592000
C        0.587875000     -2.210783000     -1.178399000
S       -0.854684000     -2.749461000     -0.241658000
O       -1.904935000     -1.693035000     -0.600454000
O       -0.473090000     -2.663518000      1.180324000
O       -1.229328000     -4.062849000     -0.769669000
C        1.068669000     -3.071901000     -2.163403000
C        2.155092000     -2.705621000     -2.949142000
C        2.294030000     -0.616600000     -1.779036000
C        1.469528000     -0.143562000      1.869597000
C        0.694533000     -0.429018000      2.998034000
H       -0.385560000     -0.441735000      2.889255000
C        1.276987000     -0.734863000      4.225358000
H        0.651720000     -0.960419000      5.083910000
C        2.663189000     -0.772861000      4.327274000
H        3.136836000     -1.017027000      5.274894000
C        3.464574000     -0.510641000      3.217336000
H        4.543705000     -0.553521000      3.315757000
C        2.876105000     -0.200630000      1.987247000
O        3.590755000      0.071863000      0.867888000
C        4.996823000     -0.066923000      0.907801000
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H        5.345007000      0.142362000     -0.104900000
H        5.290257000     -1.085944000      1.189122000
C        1.134558000      1.861807000     -0.239455000
C        1.922474000      2.703168000      0.548813000
H        2.308509000      2.335053000      1.493760000
C        2.212812000      4.007888000      0.148391000
H        2.830526000      4.643503000      0.776339000
C        1.705947000      4.483387000     -1.056775000
H        1.927390000      5.496746000     -1.382127000
C        0.900382000      3.673278000     -1.857087000
H        0.502180000      4.061119000     -2.788524000
C        0.606552000      2.369570000     -1.448574000
O       -0.183839000      1.516376000     -2.138088000
C       -0.815605000      1.960839000     -3.323667000
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H       -1.417406000      1.119077000     -3.667548000
H       -0.078328000      2.222437000     -4.093452000
C        2.782228000     -1.467706000     -2.772835000
C        3.958538000     -1.069766000     -3.626512000
H        3.735949000     -1.189566000     -4.693508000
H        4.241711000     -0.025621000     -3.458668000
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H        2.515364000     -3.388187000     -3.716504000
H        2.769460000      0.348410000     -1.630032000
H        0.564858000     -4.023054000     -2.303050000
C       -3.985842000     -0.134997000      0.795173000
H       -3.592821000     -1.153004000      0.686914000
H       -4.369557000     -0.026440000      1.812310000
C       -1.863973000      1.958809000      1.468960000
H       -1.184072000      2.672786000      1.007626000
H       -1.761562000      1.848798000      2.548280000
C       -3.186518000      1.896649000      0.949764000
H       -4.063305000      2.002651000      1.580531000
C       -5.008483000      0.134459000     -0.288955000
H       -5.472562000      1.121594000     -0.168668000
H       -4.504892000      0.141247000     -1.262835000
C       -6.100389000     -0.941970000     -0.294085000
H       -6.840167000     -0.739049000     -1.077569000
H       -5.673109000     -1.933184000     -0.480665000
H       -6.630296000     -0.978507000      0.665566000
F       -3.391904000      2.492337000     -0.246063000
65
8VF12, E=-2350.41364
Pd      -1.456458000     -0.674467000     -0.404948000
P        0.483380000      0.270043000      0.187886000
C        1.918700000     -0.729527000     -0.380526000
C        1.874608000     -2.132519000     -0.417194000
S        0.423949000     -3.087525000      0.078487000
O       -0.652035000     -2.578409000     -0.882992000
O        0.143327000     -2.689042000      1.469268000
O        0.744986000     -4.491745000     -0.179787000
C        2.985097000     -2.847116000     -0.862610000
C        4.132051000     -2.182155000     -1.280608000
C        3.079118000     -0.078824000     -0.816428000
C        0.633447000      0.499172000      1.994364000
C       -0.407737000      0.039799000      2.807275000
H       -1.260612000     -0.435374000      2.333356000
C       -0.345445000      0.142135000      4.194284000
H       -1.163701000     -0.229155000      4.803525000
C        0.783686000      0.698787000      4.784820000
H        0.852429000      0.780483000      5.866671000
C        1.846827000      1.147404000      4.003116000
H        2.723008000      1.568970000      4.483202000
C        1.781934000      1.045034000      2.610368000
O        2.774275000      1.459718000      1.785113000
C        3.982612000      1.924868000      2.353566000
H        3.826372000      2.840290000      2.938976000
H        4.641446000      2.144835000      1.512142000
H        4.446220000      1.159151000      2.987662000
C        0.665897000      1.918257000     -0.579467000
C        0.686679000      3.096237000      0.170188000
H        0.671818000      3.035375000      1.253413000
C        0.716951000      4.345422000     -0.448967000
H        0.736454000      5.249325000      0.152861000
C        0.722388000      4.420630000     -1.838358000
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O        0.562560000      0.835726000     -2.649959000
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H        0.430170000     -0.214409000     -4.352754000
H        1.418160000      1.267667000     -4.497844000
C        4.196147000     -0.785126000     -1.267632000
C        5.439397000     -0.064051000     -1.720486000
H        5.767218000     -0.414453000     -2.706376000
H        5.276052000      1.016522000     -1.786313000
H        6.272973000     -0.233663000     -1.026796000
H        4.987045000     -2.757723000     -1.630125000
H        3.112312000      1.006518000     -0.802312000
H        2.920014000     -3.930357000     -0.884070000
C       -5.078645000      0.681182000      0.260580000
H       -4.853904000      0.194512000      1.220000000
H       -5.183739000      1.755095000      0.474558000
C       -2.551730000      1.009373000     -0.085211000
H       -2.155223000      1.872516000     -0.625525000
H       -2.604826000      1.237109000      0.985302000
C       -3.875832000      0.527546000     -0.643628000
H       -4.075781000      0.933686000     -1.640883000
C       -6.383814000      0.132768000     -0.318864000
H       -6.591095000      0.628114000     -1.278265000
H       -6.255035000     -0.932584000     -0.542362000
C       -7.570206000      0.323984000      0.623293000
H       -8.491346000     -0.078301000      0.187343000
H       -7.404028000     -0.188454000      1.578628000
H       -7.740479000      1.385619000      0.841668000
F       -3.704979000     -0.903195000     -0.890344000
65
5VF21, E=-2350.3849055
Pd      -1.814990000     -0.409466000     -0.452338000
P        0.337789000      0.313871000      0.102807000
C        1.597758000     -1.015810000     -0.104815000
C        1.300622000     -2.364728000      0.148275000
S       -0.329148000     -2.928736000      0.668414000
O       -1.216614000     -2.518589000     -0.508077000
O       -0.666262000     -2.158067000      1.880791000
O       -0.248155000     -4.386178000      0.791963000
C        2.281080000     -3.339410000     -0.031644000
C        3.551126000     -2.989028000     -0.473543000
C        2.879908000     -0.688583000     -0.562617000
C        0.456813000      0.937103000      1.817369000
C       -0.707586000      0.915789000      2.591534000
H       -1.618822000      0.537852000      2.138505000
C       -0.707861000      1.333536000      3.919683000
H       -1.625042000      1.301792000      4.499736000
C        0.481542000      1.767509000      4.494330000
H        0.503170000      2.090350000      5.532213000
C        1.662843000      1.786357000      3.754670000
H        2.581397000      2.121250000      4.223801000
C        1.659235000      1.370219000      2.419797000
O        2.766539000      1.368778000      1.637632000
C        4.011038000      1.701686000      2.219626000
H        4.027275000      2.742035000      2.570000000
H        4.751856000      1.577789000      1.428164000
H        4.254712000      1.031227000      3.053105000
C        0.891114000      1.672495000     -0.991064000
C        1.165019000      2.960465000     -0.526918000
H        1.123438000      3.159324000      0.538911000
C        1.483655000      3.993889000     -1.408187000
H        1.695309000      4.987968000     -1.025140000
C        1.526933000      3.739089000     -2.774896000
H        1.777993000      4.534333000     -3.472255000
C        1.239981000      2.466885000     -3.269812000
H        1.266344000      2.286601000     -4.339093000
C        0.910819000      1.437901000     -2.384155000
O        0.589788000      0.179921000     -2.765676000
C        0.592537000     -0.147351000     -4.141621000
H       -0.134621000      0.457821000     -4.698017000
H        0.308379000     -1.198919000     -4.194080000
H        1.590052000     -0.016418000     -4.580094000
C        3.869043000     -1.655865000     -0.752321000
C       -2.416898000      1.555705000     -0.569612000
H       -1.613520000      2.212447000     -0.220733000
H       -2.504219000      1.706889000     -1.656432000
C        5.244607000     -1.274683000     -1.235344000
H        6.000776000     -1.443178000     -0.457830000
H        5.541740000     -1.872553000     -2.105268000
H        5.291488000     -0.219338000     -1.522702000
H        4.302977000     -3.763663000     -0.611816000
H        3.113340000      0.350645000     -0.773527000
H        2.018439000     -4.372656000      0.171704000
C       -3.703071000     -1.143537000     -1.494303000
H       -3.149078000     -1.817666000     -2.140411000
C       -3.903621000     -1.513893000     -0.200385000
H       -3.474241000     -2.397296000      0.261120000
H       -4.274662000     -0.337507000     -1.942170000
F       -4.792778000     -0.893908000      0.579577000
C       -3.708362000      1.922566000      0.146645000
H       -4.553216000      1.339284000     -0.233012000
H       -3.632047000      1.680327000      1.214767000
C       -4.027991000      3.415670000     -0.002655000
H       -4.960508000      3.673761000      0.513954000
H       -3.227715000      4.036333000      0.418093000
H       -4.140982000      3.692685000     -1.058138000
65
6VF21, E=-2350.3761619
Pd      -1.970145000      0.426021000      0.051254000
P        0.548104000      0.172866000      0.307881000
C        1.229890000     -1.112305000     -0.824683000
C        0.467917000     -2.244059000     -1.157508000
S       -1.194784000     -2.510322000     -0.521362000
O       -1.103917000     -2.371757000      0.946001000
O       -1.655064000     -3.789004000     -1.062757000
C        0.978548000     -3.200331000     -2.033482000
C        2.239449000     -3.034533000     -2.594549000
C        2.489133000     -0.959842000     -1.414882000
C        1.139481000     -0.237459000      1.994084000
C        0.158768000     -0.455614000      2.968372000
H       -0.883862000     -0.401667000      2.672171000
C        0.489450000     -0.792248000      4.279080000
H       -0.293551000     -0.963254000      5.011654000
C        1.828690000     -0.929989000      4.625569000
H        2.108005000     -1.197172000      5.641692000
C        2.830530000     -0.742620000      3.674542000
H        3.868551000     -0.868027000      3.962445000
C        2.494601000     -0.405389000      2.359323000
O        3.416663000     -0.213304000      1.384214000
C        4.779365000     -0.440899000      1.682542000
H        5.147786000      0.256609000      2.446220000
H        5.320511000     -0.270251000      0.750472000
H        4.949351000     -1.471859000      2.017346000
C        1.406895000      1.726775000     -0.157519000
C        2.114873000      2.518835000      0.750375000
H        2.262455000      2.158308000      1.763314000
C        2.630487000      3.762113000      0.382060000
H        3.180802000      4.356887000      1.105526000
C        2.438010000      4.228168000     -0.914545000
H        2.840212000      5.191960000     -1.216086000
C        1.717032000      3.472104000     -1.839271000
H        1.562291000      3.852396000     -2.843343000
C        1.191664000      2.233490000     -1.460987000
O        0.441948000      1.446661000     -2.267756000
C        0.140139000      1.883328000     -3.579775000
H       -0.413279000      2.830901000     -3.567900000
H       -0.485798000      1.101835000     -4.011388000
H        1.051682000      1.997147000     -4.180103000
C        3.012811000     -1.907393000     -2.297848000
C        4.381982000     -1.730003000     -2.901557000
H        5.108324000     -2.416704000     -2.447371000
H        4.374278000     -1.937790000     -3.977812000
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H        3.076275000     -0.077946000     -1.176966000
H        0.364367000     -4.063678000     -2.268773000
C       -3.999698000      0.392002000     -0.283358000
H       -4.402403000      1.407399000     -0.225195000
H       -4.037911000      0.034085000     -1.317779000
C       -1.951883000      2.593428000      0.250962000
H       -0.939462000      2.890501000     -0.007571000
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65
7VF21, E=-2350.3528284,Imaginary= -320.8597 
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65
8VF21, E=-2350.4068686
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O       -0.334299000     -2.738774000      1.170263000
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H       -6.411248000      1.075306000      0.678786000
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65
5E, E=-2350.3913613
Pd       1.703776000      0.868047000     -0.408692000
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O       -0.576100000      4.293698000      1.223522000
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65
6E, E=-2350.3707179
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65
7E, E=-2350.359717,Imaginary=-288.4244
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8E, E=-2350.4056732
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5'E, E=-2350.3904171
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6'E, E=-2350.3845015
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7'E, E=-2350.3570726,Imaginary=-323.2538
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65
8'E, E=-2350.4068237
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59
1VF12, E=-2271.7907923
Pd       2.021020000     -0.119418000      0.520557000
P       -0.309354000     -0.177486000      0.363333000
C       -0.903549000      0.722434000     -1.131374000
C       -0.252159000      1.870871000     -1.611036000
S        1.224381000      2.556813000     -0.838010000
O        2.239928000      1.421861000     -0.994019000
O        0.882366000      2.770982000      0.580883000
O        1.609587000      3.725834000     -1.630897000
C       -0.727013000      2.513836000     -2.753185000
C       -1.834012000      2.019098000     -3.432406000
C       -2.007834000      0.234592000     -1.840117000
C       -1.144048000      0.539136000      1.822600000
C       -0.339736000      1.012299000      2.863968000
H        0.737492000      0.931691000      2.760939000
C       -0.889427000      1.605573000      3.997210000
H       -0.241899000      1.969337000      4.789116000
C       -2.269813000      1.745097000      4.088420000
H       -2.716959000      2.212849000      4.961994000
C       -3.098680000      1.297580000      3.061095000
H       -4.172398000      1.421895000      3.148330000
C       -2.544152000      0.697715000      1.926378000
O       -3.286594000      0.230238000      0.893021000
C       -4.683488000      0.446887000      0.905808000
H       -5.165431000     -0.077760000      1.741150000
H       -5.055749000      0.040767000     -0.036013000
H       -4.921674000      1.516457000      0.959348000
C       -0.934641000     -1.887539000      0.187821000
C       -1.756417000     -2.495782000      1.138824000
H       -2.110590000     -1.913649000      1.983138000
C       -2.120087000     -3.837885000      1.027139000
H       -2.761639000     -4.290540000      1.777600000
C       -1.653032000     -4.586296000     -0.048262000
H       -1.930726000     -5.632486000     -0.148713000
C       -0.815868000     -4.010898000     -1.004039000
H       -0.449688000     -4.611061000     -1.829952000
C       -0.447186000     -2.668830000     -0.883695000
O        0.378093000     -2.027505000     -1.742786000
C        0.927239000     -2.740270000     -2.834381000
H        1.542908000     -3.581754000     -2.492563000
H        1.552589000     -2.024010000     -3.368471000
H        0.140799000     -3.108541000     -3.505482000
C       -2.489365000      0.865898000     -2.988922000
C        1.986967000     -1.596678000      1.926252000
H        2.243897000     -1.145167000      2.892229000
H        1.028630000     -2.113147000      2.008441000
H        2.760588000     -2.311838000      1.629112000
C       -3.688860000      0.327249000     -3.724983000
H       -4.551040000      0.999571000     -3.627234000
H       -3.485003000      0.222345000     -4.797195000
H       -3.987336000     -0.654304000     -3.342878000
H       -2.188189000      2.531800000     -4.324661000
H       -2.507241000     -0.661142000     -1.483073000
H       -0.201726000      3.398741000     -3.098153000
C        4.202087000      0.241740000      0.999651000
H        4.463402000     -0.174901000      1.966900000
C        4.212232000     -0.535883000     -0.118124000
H        4.148524000      1.319567000      0.883749000
H        4.125885000     -0.156813000     -1.132349000
F        4.535984000     -1.834707000     -0.066694000
59
2VF12,E =-2271.7760964
Pd       2.314942000     -0.260038000     -0.141688000
P       -0.182908000     -0.293936000      0.183413000
C       -0.901994000      1.318143000     -0.355558000
C       -0.226288000      2.521892000     -0.098178000
S        1.363753000      2.575443000      0.742451000
O        2.294370000      1.832681000     -0.235493000
O        1.201853000      1.812178000      1.992030000
O        1.747807000      3.983438000      0.835870000
C       -0.766266000      3.735297000     -0.521465000
C       -1.971318000      3.762655000     -1.213225000
C       -2.106108000      1.371177000     -1.066174000
C       -0.878724000     -0.629428000      1.844774000
C        0.024776000     -0.791668000      2.899739000
H        1.084501000     -0.716335000      2.690769000
C       -0.408520000     -1.011383000      4.204824000
H        0.315870000     -1.128305000      5.005102000
C       -1.772300000     -1.058095000      4.469370000
H       -2.129572000     -1.223416000      5.482815000
C       -2.700005000     -0.883632000      3.443839000
H       -3.759754000     -0.914152000      3.671889000
C       -2.262006000     -0.662905000      2.134313000
O       -3.108993000     -0.485230000      1.089757000
C       -4.498443000     -0.439471000      1.341899000
H       -4.868457000     -1.393293000      1.740461000
H       -4.970142000     -0.247502000      0.376711000
H       -4.753353000      0.369867000      2.037610000
C       -0.922173000     -1.548282000     -0.932505000
C       -1.591624000     -2.680974000     -0.463052000
H       -1.768136000     -2.785074000      0.602738000
C       -2.029619000     -3.679115000     -1.334074000
H       -2.551167000     -4.548527000     -0.944162000
C       -1.797200000     -3.548346000     -2.699342000
H       -2.139996000     -4.314651000     -3.389985000
C       -1.111512000     -2.440197000     -3.197876000
H       -0.925628000     -2.356627000     -4.263355000
C       -0.661906000     -1.451158000     -2.318760000
O        0.050425000     -0.363756000     -2.700489000
C        0.343914000     -0.174546000     -4.071015000
H        0.948896000     -0.999320000     -4.469482000
H        0.914245000      0.753425000     -4.124188000
H       -0.573759000     -0.074719000     -4.664511000
C       -2.657748000      2.578351000     -1.501502000
C       -3.966373000      2.607692000     -2.248130000
H       -3.899673000      3.231499000     -3.147235000
H       -4.275088000      1.603864000     -2.557513000
H       -4.769171000      3.025706000     -1.626886000
H       -2.380064000      4.716821000     -1.540074000
H       -2.627959000      0.444002000     -1.282864000
H       -0.217984000      4.646532000     -0.304775000
C        4.312160000      0.016883000     -0.511298000
H        4.700675000      0.503195000      0.388188000
H        4.863389000     -0.903434000     -0.732260000
H        4.344218000      0.708678000     -1.356563000
C        2.468581000     -2.292858000     -0.811818000
H        3.249734000     -2.267364000     -1.564034000
H        1.496824000     -2.675658000     -1.108756000
C        2.807674000     -2.263704000      0.528359000
H        3.820413000     -2.210538000      0.916252000
F        1.940199000     -2.717044000      1.451009000
59
3VF12, E=-2271.7568601, Imaginary =-320.6875  
Pd       2.084212000      0.070138000     -0.247112000
P       -0.187685000     -0.307983000      0.163716000
C       -1.249710000      1.117311000     -0.313324000
C       -0.791817000      2.436992000     -0.172351000
S        0.839634000      2.837061000      0.481615000
O        1.784438000      2.164966000     -0.521562000
O        0.914445000      2.192142000      1.804719000
O        0.966892000      4.293966000      0.420060000
C       -1.605118000      3.500326000     -0.560473000
C       -2.864841000      3.262937000     -1.097900000
C       -2.515661000      0.900974000     -0.869064000
C       -0.554295000     -0.716284000      1.908351000
C        0.512481000     -0.698046000      2.812913000
H        1.497495000     -0.429529000      2.443835000
C        0.325587000     -0.967366000      4.166298000
H        1.170138000     -0.939571000      4.847973000
C       -0.954690000     -1.245160000      4.632162000
H       -1.121640000     -1.451647000      5.686381000
C       -2.042472000     -1.250833000      3.760495000
H       -3.034414000     -1.459582000      4.145837000
C       -1.851313000     -0.981605000      2.401737000
O       -2.859817000     -0.971329000      1.495593000
C       -4.186424000     -1.143180000      1.952656000
H       -4.335072000     -2.136466000      2.396127000
H       -4.820107000     -1.046012000      1.069699000
H       -4.460768000     -0.371945000      2.683103000
C       -0.782165000     -1.725080000     -0.834573000
C       -1.202148000     -2.930270000     -0.268330000
H       -1.264643000     -3.014144000      0.811777000
C       -1.535737000     -4.027086000     -1.063738000
H       -1.863343000     -4.953445000     -0.600742000
C       -1.447897000     -3.921496000     -2.447916000
H       -1.710956000     -4.766196000     -3.079593000
C       -1.012819000     -2.736908000     -3.042763000
H       -0.938822000     -2.672195000     -4.123069000
C       -0.668624000     -1.645150000     -2.241283000
O       -0.202234000     -0.468489000     -2.719706000
C       -0.070369000     -0.290904000     -4.116659000
H        0.636118000     -1.012147000     -4.547485000
H        0.316035000      0.720274000     -4.248505000
H       -1.039897000     -0.381656000     -4.622771000
C       -3.338887000      1.957457000     -1.264931000
C       -4.705687000      1.700650000     -1.845198000
H       -4.856090000      2.260185000     -2.776019000
H       -4.856328000      0.638530000     -2.064065000
H       -5.497391000      2.013307000     -1.152035000
H       -3.485682000      4.104496000     -1.399263000
H       -2.867874000     -0.118666000     -0.994379000
H       -1.222053000      4.508784000     -0.440906000
C        4.171565000      0.639599000     -0.710604000
H        5.173892000      0.235456000     -0.591355000
H        3.990449000      0.946330000     -1.743545000
H        4.036973000      1.467533000     -0.009923000
C        2.521525000     -1.938490000     -0.115749000
H        1.995529000     -2.438619000     -0.927441000
H        2.329183000     -2.332300000      0.880841000
C        3.834546000     -1.480688000     -0.386527000
H        4.272345000     -1.627335000     -1.369986000
F        4.747147000     -1.593249000      0.599871000
59
4VF12, E= -2271.806006
Pd      -1.845965000     -0.768978000     -0.116104000
P        0.121454000      0.254709000      0.238568000
C        1.467306000     -0.667976000     -0.613517000
C        1.460051000     -2.067539000     -0.732639000
S        0.131835000     -3.113030000     -0.095092000
O       -1.086328000     -2.605531000     -0.872569000
O        0.025339000     -2.795128000      1.340553000
O        0.467306000     -4.487000000     -0.469158000
C        2.508888000     -2.710576000     -1.387464000
C        3.556025000     -1.978509000     -1.935019000
C        2.525545000      0.051001000     -1.182939000
C        0.547671000      0.380404000      2.009132000
C       -0.342747000     -0.152801000      2.946389000
H       -1.253972000     -0.618534000      2.586607000
C       -0.061976000     -0.130404000      4.309518000
H       -0.767615000     -0.555854000      5.016217000
C        1.137537000      0.419992000      4.747277000
H        1.376232000      0.440337000      5.807589000
C        2.054501000      0.942149000      3.836811000
H        2.988399000      1.358550000      4.197673000
C        1.770240000      0.920806000      2.468341000
O        2.610065000      1.410863000      1.524165000
C        3.883069000      1.881042000      1.923115000
H        3.800873000      2.755578000      2.581347000
H        4.394419000      2.170086000      1.003708000
H        4.458567000      1.095186000      2.427526000
C        0.140488000      1.944952000     -0.449819000
C        0.267078000      3.079497000      0.355275000
H        0.431047000      2.958256000      1.420909000
C        0.176808000      4.360984000     -0.186204000
H        0.280131000      5.230251000      0.456481000
C       -0.047503000      4.513066000     -1.551109000
H       -0.116184000      5.506730000     -1.986368000
C       -0.199511000      3.398864000     -2.375699000
H       -0.387870000      3.534806000     -3.435127000
C       -0.120155000      2.115488000     -1.828621000
O       -0.290560000      0.976350000     -2.535519000
C       -0.549502000      1.054036000     -3.925116000
H       -1.480464000      1.598239000     -4.127849000
H       -0.649524000      0.021947000     -4.262483000
H        0.280630000      1.534923000     -4.457684000
C        3.578702000     -0.583281000     -1.845377000
C        4.712371000      0.211577000     -2.439856000
H        4.510151000      1.287006000     -2.407190000
H        5.650555000      0.031786000     -1.899349000
H        4.887751000     -0.065240000     -3.486170000
H        4.362616000     -2.499397000     -2.447246000
H        2.529447000      1.134005000     -1.105046000
H        2.474330000     -3.792510000     -1.466556000
C       -4.630835000     -0.823046000     -0.208370000
H       -5.569314000     -0.961820000     -0.756267000
H       -3.896703000     -1.483024000     -0.719882000
H       -4.763645000     -1.185292000      0.816214000
C       -2.907480000      0.843597000      0.541473000
C       -4.201451000      0.638676000     -0.214387000
H       -4.105930000      0.997657000     -1.247389000
H       -2.461611000      1.823010000      0.355926000
H       -3.069666000      0.710173000      1.618876000
F       -5.230750000      1.387284000      0.370256000
59
1VF21, E=-2271.7898784
Pd       2.021020000     -0.119418000      0.520557000
P       -0.309354000     -0.177486000      0.363333000
C       -0.903549000      0.722434000     -1.131374000
C       -0.252159000      1.870871000     -1.611036000
S        1.224381000      2.556813000     -0.838010000
O        2.239928000      1.421861000     -0.994019000
O        0.882366000      2.770982000      0.580883000
O        1.609587000      3.725834000     -1.630897000
C       -0.727013000      2.513836000     -2.753185000
C       -1.834012000      2.019098000     -3.432406000
C       -2.007834000      0.234592000     -1.840117000
C       -1.144048000      0.539136000      1.822600000
C       -0.339736000      1.012299000      2.863968000
H        0.737492000      0.931691000      2.760939000
C       -0.889427000      1.605573000      3.997210000
H       -0.241899000      1.969337000      4.789116000
C       -2.269813000      1.745097000      4.088420000
H       -2.716959000      2.212849000      4.961994000
C       -3.098680000      1.297580000      3.061095000
H       -4.172398000      1.421895000      3.148330000
C       -2.544152000      0.697715000      1.926378000
O       -3.286594000      0.230238000      0.893021000
C       -4.683488000      0.446887000      0.905808000
H       -5.165431000     -0.077760000      1.741150000
H       -5.055749000      0.040767000     -0.036013000
H       -4.921674000      1.516457000      0.959348000
C       -0.934641000     -1.887539000      0.187821000
C       -1.756417000     -2.495782000      1.138824000
H       -2.110590000     -1.913649000      1.983138000
C       -2.120087000     -3.837885000      1.027139000
H       -2.761639000     -4.290540000      1.777600000
C       -1.653032000     -4.586296000     -0.048262000
H       -1.930726000     -5.632486000     -0.148713000
C       -0.815868000     -4.010898000     -1.004039000
H       -0.449688000     -4.611061000     -1.829952000
C       -0.447186000     -2.668830000     -0.883695000
O        0.378093000     -2.027505000     -1.742786000
C        0.927239000     -2.740270000     -2.834381000
H        1.542908000     -3.581754000     -2.492563000
H        1.552589000     -2.024010000     -3.368471000
H        0.140799000     -3.108541000     -3.505482000
C       -2.489365000      0.865898000     -2.988922000
C        1.986967000     -1.596678000      1.926252000
H        2.243897000     -1.145167000      2.892229000
H        1.028630000     -2.113147000      2.008441000
H        2.760588000     -2.311838000      1.629112000
C       -3.688860000      0.327249000     -3.724983000
H       -4.551040000      0.999571000     -3.627234000
H       -3.485003000      0.222345000     -4.797195000
H       -3.987336000     -0.654304000     -3.342878000
H       -2.188189000      2.531800000     -4.324661000
H       -2.507241000     -0.661142000     -1.483073000
H       -0.201726000      3.398741000     -3.098153000
C        4.202087000      0.241740000      0.999651000
H        4.463402000     -0.174901000      1.966900000
C        4.212232000     -0.535883000     -0.118124000
H        4.148524000      1.319567000      0.883749000
H        4.125885000     -0.156813000     -1.132349000
F        4.535984000     -1.834707000     -0.066694000
59
2VF21, E=-2271.7748462
Pd       2.256457000      0.013705000     -0.249612000
P       -0.205341000     -0.308168000      0.127708000
C       -1.144813000      1.261108000     -0.083080000
C       -0.568534000      2.485899000      0.290977000
S        1.084925000      2.600997000      0.995993000
O        1.990727000      2.099734000     -0.141778000
O        1.108598000      1.664151000      2.134890000
O        1.331252000      4.017701000      1.261807000
C       -1.271281000      3.674872000      0.104691000
C       -2.540456000      3.657426000     -0.462297000
C       -2.416576000      1.269638000     -0.665558000
C       -0.703157000     -1.019747000      1.741423000
C        0.306675000     -1.199872000      2.694107000
H        1.314354000     -0.879940000      2.448566000
C        0.035460000     -1.717266000      3.958728000
H        0.837906000     -1.839148000      4.679830000
C       -1.273599000     -2.049143000      4.288807000
H       -1.506517000     -2.450383000      5.271966000
C       -2.307066000     -1.858250000      3.372868000
H       -3.323321000     -2.109402000      3.656090000
C       -2.032042000     -1.336563000      2.104741000
O       -2.987879000     -1.116516000      1.168814000
C       -4.339100000     -1.357516000      1.507228000
H       -4.515497000     -2.416957000      1.734745000
H       -4.920626000     -1.078389000      0.627120000
H       -4.653972000     -0.743414000      2.360191000
C       -0.851894000     -1.454057000     -1.150052000
C       -1.326313000     -2.736127000     -0.860846000
H       -1.427161000     -3.041513000      0.175818000
C       -1.670323000     -3.629777000     -1.875882000
H       -2.040698000     -4.619554000     -1.624637000
C       -1.540328000     -3.240928000     -3.205138000
H       -1.811787000     -3.924581000     -4.005462000
C       -1.050541000     -1.974981000     -3.528118000
H       -0.943649000     -1.687872000     -4.568762000
C       -0.694150000     -1.089077000     -2.507646000
O       -0.170618000      0.141330000     -2.717563000
C        0.038646000      0.590896000     -4.042565000
H        0.732477000     -0.065610000     -4.583227000
H        0.476922000      1.584919000     -3.948814000
H       -0.907747000      0.657360000     -4.594153000
C       -3.131681000      2.453808000     -0.860632000
C       -4.510585000      2.435012000     -1.467851000
H       -4.731819000      1.468815000     -1.932900000
H       -5.281201000      2.622029000     -0.708552000
H       -4.620634000      3.211065000     -2.234093000
H       -3.076267000      4.593969000     -0.604038000
H       -2.858855000      0.327058000     -0.973876000
H       -0.798918000      4.604867000      0.404620000
C        4.216339000      0.502972000     -0.583484000
H        4.286646000      0.826365000     -1.627117000
H        4.388303000      1.343273000      0.091670000
H        4.886671000     -0.331370000     -0.370788000
C        2.730476000     -2.085466000      0.134873000
C        2.696363000     -1.853684000     -1.227539000
H        3.619810000     -1.790769000     -1.793711000
H        1.784040000     -2.074769000     -1.773226000
F        3.892861000     -2.239439000      0.789192000
H        1.894328000     -2.481229000      0.704779000
59
3VF21, E=-2271.7552867, Imaginary =-323.6439 
Pd       2.174415000     -0.061971000     -0.202583000
P       -0.145062000     -0.290718000      0.156620000
C       -1.078145000      1.215214000     -0.347060000
C       -0.542781000      2.498037000     -0.150748000
S        1.078413000      2.772700000      0.587072000
O        2.019737000      2.068152000     -0.394676000
O        1.054042000      2.085078000      1.890279000
O        1.301046000      4.219658000      0.578692000
C       -1.263005000      3.621959000     -0.551964000
C       -2.505929000      3.481939000     -1.158092000
C       -2.325669000      1.097516000     -0.970117000
C       -0.619700000     -0.681401000      1.877272000
C        0.404166000     -0.773572000      2.824936000
H        1.426788000     -0.621217000      2.499777000
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H        0.944478000     -1.090165000      4.883396000
C       -1.188447000     -1.180456000      4.574882000
H       -1.420283000     -1.372361000      5.619602000
C       -2.232802000     -1.082001000      3.656735000
H       -3.256079000     -1.197608000      3.996655000
C       -1.956424000     -0.830302000      2.309698000
O       -2.917900000     -0.731036000      1.358116000
C       -4.273437000     -0.781136000      1.754455000
H       -4.531617000     -1.756326000      2.187896000
H       -4.855539000     -0.627606000      0.844304000
H       -4.509556000      0.012465000      2.474325000
C       -0.804585000     -1.650887000     -0.880087000
C       -1.327987000     -2.826288000     -0.337069000
H       -1.427989000     -2.911535000      0.740109000
C       -1.714694000     -3.891258000     -1.151324000
H       -2.122216000     -4.794205000     -0.705930000
C       -1.576286000     -3.784253000     -2.531277000
H       -1.879752000     -4.603866000     -3.177725000
C       -1.037426000     -2.631120000     -3.102556000
H       -0.924871000     -2.565856000     -4.179503000
C       -0.640366000     -1.571890000     -2.281878000
O       -0.073492000     -0.429990000     -2.737426000
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H        0.561289000      0.730567000     -4.244188000
H       -0.859224000     -0.271051000     -4.657790000
C       -3.055364000      2.215061000     -1.381388000
C       -4.403629000      2.062984000     -2.037191000
H       -4.618862000      1.016263000     -2.275403000
H       -5.207269000      2.428155000     -1.384683000
H       -4.461904000      2.638290000     -2.968833000
H       -3.053531000      4.369696000     -1.468824000
H       -2.739575000      0.107210000     -1.135584000
H       -0.820857000      4.599427000     -0.387323000
C        4.301652000      0.447519000     -0.565067000
H        5.234085000     -0.028853000     -0.856942000
H        3.985637000      1.153919000     -1.335234000
H        4.407559000      0.929776000      0.409112000
C        2.464696000     -2.089884000     -0.123749000
C        3.754162000     -1.647914000     -0.522377000
H        4.558426000     -1.804243000      0.190434000
H        4.018218000     -1.767821000     -1.568511000
F        2.349727000     -2.603262000      1.136418000
H        1.797312000     -2.598270000     -0.817700000
59
4VF21, E= -2271.8091983
Pd       1.752177000      1.170636000     -0.030133000
P       -0.031579000     -0.170593000      0.286256000
C       -1.438690000      0.358619000     -0.776588000
C       -1.659281000      1.705168000     -1.111335000
S       -0.597351000      3.060423000     -0.558552000
O        0.760005000      2.686285000     -1.155422000
O       -0.581713000      2.974539000      0.914022000
O       -1.133948000      4.279013000     -1.165091000
C       -2.742585000      2.045774000     -1.919767000
C       -3.599943000      1.065758000     -2.406097000
C       -2.307805000     -0.613955000     -1.286452000
C       -0.608476000     -0.153410000      2.021539000
C        0.041696000      0.694251000      2.924954000
H        0.856767000      1.311563000      2.560946000
C       -0.366317000      0.794687000      4.252244000
H        0.151877000      1.466126000      4.929773000
C       -1.454799000      0.046625000      4.686642000
H       -1.791059000      0.116027000      5.718052000
C       -2.138319000     -0.790267000      3.806340000
H       -2.992512000     -1.355947000      4.161555000
C       -1.727848000     -0.889143000      2.473570000
O       -2.346317000     -1.677435000      1.560815000
C       -3.520267000     -2.368264000      1.941548000
H       -3.316518000     -3.104526000      2.729793000
H       -3.863260000     -2.887505000      1.045362000
H       -4.299523000     -1.674628000      2.280502000
C        0.317643000     -1.910150000     -0.145037000
C        0.371675000     -2.921662000      0.817602000
H        0.118592000     -2.687724000      1.846617000
C        0.750330000     -4.220329000      0.480164000
H        0.782625000     -4.992269000      1.243471000
C        1.080284000     -4.516118000     -0.839338000
H        1.370951000     -5.526021000     -1.117166000
C        1.053038000     -3.523550000     -1.818338000
H        1.325965000     -3.766787000     -2.839469000
C        0.688421000     -2.218808000     -1.474184000
O        0.673768000     -1.181622000     -2.340318000
C        0.981337000     -1.410217000     -3.703668000
H        2.007727000     -1.778164000     -3.825022000
H        0.882385000     -0.440409000     -4.192131000
H        0.278685000     -2.122159000     -4.154414000
C       -3.393696000     -0.282814000     -2.099543000
C       -4.323219000     -1.346405000     -2.624227000
H       -3.937271000     -2.351594000     -2.425877000
H       -5.314786000     -1.272504000     -2.159308000
H       -4.469364000     -1.250385000     -3.706594000
H       -4.436791000      1.353183000     -3.039685000
H       -2.133150000     -1.657285000     -1.041753000
H       -2.886127000      3.093452000     -2.164341000
C        4.238346000     -0.752515000     -1.135730000
H        4.739330000     -1.623077000     -1.572922000
H        3.386453000     -0.490496000     -1.774040000
H        4.943107000      0.084934000     -1.150734000
C        3.100996000      0.105078000      0.979145000
C        3.777553000     -1.053748000      0.289729000
H        4.642494000     -1.356541000      0.900878000
H        3.079579000     -1.898704000      0.298465000
F        3.976454000      1.215988000      0.994307000
H        2.822077000     -0.103438000      2.017273000
59
5ß-F, E=-2271.7958833
Pd      -2.053326000     -0.321685000      0.163480000
P        0.294648000      0.280383000      0.266548000
C        1.322281000     -0.892777000     -0.708646000
C        0.967311000     -2.249861000     -0.782083000
S       -0.447116000     -2.936835000      0.096148000
O       -1.656763000     -2.195706000     -0.535129000
O       -0.277828000     -2.580962000      1.511253000
O       -0.525519000     -4.350481000     -0.269275000
C        1.714659000     -3.128208000     -1.565373000
C        2.808151000     -2.664953000     -2.287686000
C        2.417246000     -0.448378000     -1.457012000
C        1.001449000      0.390899000      1.948617000
C        0.129027000      0.148903000      3.014412000
H       -0.903263000     -0.105025000      2.790431000
C        0.564012000      0.189368000      4.336944000
H       -0.132266000     -0.007887000      5.146371000
C        1.901511000      0.462080000      4.601540000
H        2.262530000      0.489721000      5.626678000
C        2.800029000      0.695137000      3.561098000
H        3.840112000      0.899923000      3.790181000
C        2.357800000      0.659916000      2.235021000
O        3.167659000      0.889264000      1.171787000
C        4.548451000      1.084429000      1.400518000
H        4.735775000      1.990512000      1.991733000
H        5.000288000      1.199914000      0.413972000
H        4.996975000      0.219819000      1.905779000
C        0.550107000      1.925988000     -0.495987000
C        1.020658000      3.031826000      0.215393000
H        1.336869000      2.902566000      1.245394000
C        1.081540000      4.296798000     -0.369406000
H        1.452827000      5.141994000      0.203097000
C        0.665031000      4.463899000     -1.685999000
H        0.711250000      5.443539000     -2.155071000
C        0.174644000      3.382059000     -2.417662000
H       -0.155790000      3.529136000     -3.440350000
C        0.105329000      2.119869000     -1.823397000
O       -0.378048000      1.014917000     -2.440196000
C       -0.873155000      1.121667000     -3.759936000
H       -1.710885000      1.828729000     -3.817109000
H       -1.220835000      0.122646000     -4.025497000
H       -0.085054000      1.432051000     -4.458103000
C        3.174364000     -1.315286000     -2.248264000
C        4.362361000     -0.815259000     -3.028647000
H        5.303795000     -1.173175000     -2.591857000
H        4.336073000     -1.168400000     -4.066178000
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H        2.684084000      0.603820000     -1.418369000
H        1.414760000     -4.170507000     -1.602615000
C       -4.058255000     -0.684105000      0.060455000
H       -4.288759000     -1.556767000      0.673734000
H       -4.324752000     -0.845445000     -0.987917000
C       -4.513721000      0.628537000      0.626192000
H       -4.853219000      0.557135000      1.662570000
F       -3.255402000      1.431063000      0.760787000
C       -5.436912000      1.467978000     -0.214619000
H       -6.411130000      0.970174000     -0.282620000
H       -5.584954000      2.460458000      0.223653000
H       -5.038004000      1.579989000     -1.228046000
59
6ß-F, E=-2271.7906325
Pd      -2.053326000     -0.321685000      0.163480000
P        0.294648000      0.280383000      0.266548000
C        1.322281000     -0.892777000     -0.708646000
C        0.967311000     -2.249861000     -0.782083000
S       -0.447116000     -2.936835000      0.096148000
O       -1.656763000     -2.195706000     -0.535129000
O       -0.277828000     -2.580962000      1.511253000
O       -0.525519000     -4.350481000     -0.269275000
C        1.714659000     -3.128208000     -1.565373000
C        2.808151000     -2.664953000     -2.287686000
C        2.417246000     -0.448378000     -1.457012000
C        1.001449000      0.390899000      1.948617000
C        0.129027000      0.148903000      3.014412000
H       -0.903263000     -0.105025000      2.790431000
C        0.564012000      0.189368000      4.336944000
H       -0.132266000     -0.007887000      5.146371000
C        1.901511000      0.462080000      4.601540000
H        2.262530000      0.489721000      5.626678000
C        2.800029000      0.695137000      3.561098000
H        3.840112000      0.899923000      3.790181000
C        2.357800000      0.659916000      2.235021000
O        3.167659000      0.889264000      1.171787000
C        4.548451000      1.084429000      1.400518000
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H        5.000288000      1.199914000      0.413972000
H        4.996975000      0.219819000      1.905779000
C        0.550107000      1.925988000     -0.495987000
C        1.020658000      3.031826000      0.215393000
H        1.336869000      2.902566000      1.245394000
C        1.081540000      4.296798000     -0.369406000
H        1.452827000      5.141994000      0.203097000
C        0.665031000      4.463899000     -1.685999000
H        0.711250000      5.443539000     -2.155071000
C        0.174644000      3.382059000     -2.417662000
H       -0.155790000      3.529136000     -3.440350000
C        0.105329000      2.119869000     -1.823397000
O       -0.378048000      1.014917000     -2.440196000
C       -0.873155000      1.121667000     -3.759936000
H       -1.710885000      1.828729000     -3.817109000
H       -1.220835000      0.122646000     -4.025497000
H       -0.085054000      1.432051000     -4.458103000
C        3.174364000     -1.315286000     -2.248264000
C        4.362361000     -0.815259000     -3.028647000
H        5.303795000     -1.173175000     -2.591857000
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H        2.684084000      0.603820000     -1.418369000
H        1.414760000     -4.170507000     -1.602615000
C       -4.058255000     -0.684105000      0.060455000
H       -4.288759000     -1.556767000      0.673734000
H       -4.324752000     -0.845445000     -0.987917000
C       -4.513721000      0.628537000      0.626192000
H       -4.853219000      0.557135000      1.662570000
F       -3.255402000      1.431063000      0.760787000
C       -5.436912000      1.467978000     -0.214619000
H       -6.411130000      0.970174000     -0.282620000
H       -5.584954000      2.460458000      0.223653000
H       -5.038004000      1.579989000     -1.228046000
59
7ß-F, E=-2271.7838963,Imaginary= -314.2219
Pd      -2.012379000     -0.394560000      0.142964000
P        0.242633000      0.271481000      0.237302000
C        1.360383000     -0.883046000     -0.649520000
C        1.081016000     -2.258825000     -0.675701000
S       -0.337529000     -2.975572000      0.169075000
O       -1.538892000     -2.257672000     -0.501436000
O       -0.216221000     -2.608616000      1.585885000
O       -0.373917000     -4.391728000     -0.190962000
C        1.908080000     -3.127331000     -1.385589000
C        3.007724000     -2.635367000     -2.079350000
C        2.462046000     -0.409235000     -1.369406000
C        0.866761000      0.482833000      1.939813000
C       -0.020050000      0.211407000      2.986468000
H       -1.025947000     -0.115843000      2.741875000
C        0.372259000      0.323115000      4.318028000
H       -0.332967000      0.102461000      5.113449000
C        1.678372000      0.698926000      4.611444000
H        2.004869000      0.783565000      5.644981000
C        2.589550000      0.965087000      3.590204000
H        3.604905000      1.251322000      3.841571000
C        2.191396000      0.858172000      2.254385000
O        3.014008000      1.112896000      1.206747000
C        4.368496000      1.421733000      1.467238000
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H        4.839562000      1.542707000      0.490418000
H        4.866588000      0.610048000      2.012176000
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H       -4.321819000     -1.052504000     -0.951979000
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H       -4.670872000      0.608916000      1.606321000
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C       -5.134541000      1.488156000     -0.346722000
H       -6.211087000      1.267709000     -0.372144000
H       -5.001148000      2.506657000      0.025713000
H       -4.749997000      1.419637000     -1.368209000
59
8ß-F, E=-2271.8134009
Pd       1.945677000     -0.035486000     -0.470446000
P       -0.341822000      0.307237000     -0.345971000
C       -1.064348000     -0.447445000      1.160344000
C       -0.542102000     -1.630116000      1.704803000
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O        0.378232000     -2.796718000     -0.455716000
O        1.135889000     -3.652560000      1.795058000
C       -1.069430000     -2.151296000      2.884311000
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C       -2.100824000      0.202320000      1.839114000
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H        0.569135000      0.487200000     -2.976531000
C       -0.838265000     -0.489743000     -4.297017000
H       -0.258644000     -0.291743000     -5.193829000
C       -2.036838000     -1.193486000     -4.367098000
H       -2.405872000     -1.554024000     -5.324153000
C       -2.781543000     -1.444493000     -3.217076000
H       -3.714914000     -1.991348000     -3.293000000
C       -2.329077000     -0.991936000     -1.972595000
O       -3.020377000     -1.162764000     -0.822930000
C       -4.164016000     -1.993427000     -0.829951000
H       -4.969262000     -1.567663000     -1.443532000
H       -4.493544000     -2.048730000      0.208756000
H       -3.922148000     -3.001169000     -1.189249000
C       -0.769289000      2.075184000     -0.256817000
C       -1.646147000      2.674425000     -1.163106000
H       -2.112544000      2.063160000     -1.929612000
C       -1.919259000      4.040348000     -1.101706000
H       -2.604826000      4.489955000     -1.813865000
C       -1.299624000      4.817571000     -0.128416000
H       -1.498767000      5.884840000     -0.073444000
C       -0.414541000      4.245582000      0.785542000
H        0.062342000      4.868893000      1.534091000
C       -0.147151000      2.876253000      0.724997000
O        0.684424000      2.224286000      1.570272000
C        1.366843000      2.961867000      2.565619000
H        2.019394000      3.723191000      2.120159000
H        1.971346000      2.234680000      3.109096000
H        0.663947000      3.440659000      3.259393000
C       -2.638508000     -0.305428000      3.024096000
C       -3.745822000      0.419017000      3.744346000
H       -4.534918000     -0.271798000      4.062778000
H       -3.369481000      0.916165000      4.647805000
H       -4.202694000      1.186424000      3.111738000
H       -2.512006000     -1.913690000      4.455066000
H       -2.506290000      1.122778000      1.427860000
H       -0.645202000     -3.069003000      3.279117000
C        4.731274000     -0.070665000      1.093587000
H        4.296255000      0.651195000      1.793006000
H        4.465429000     -1.078002000      1.422433000
H        5.823143000      0.044603000      1.148122000
C        3.957037000     -0.780880000     -1.219040000
H        3.819116000     -0.530418000     -2.267178000
H        3.970470000     -1.833763000     -0.946941000
C        4.276550000      0.190311000     -0.308881000
H        4.336744000      1.216846000     -0.670171000
F        1.994025000      1.380088000     -1.811363000
56
9VF12, E=-2331.6998476
Pd       1.857983000      0.578751000      0.269594000
P       -0.247173000     -0.340607000      0.353272000
C       -1.238650000      0.147912000     -1.107815000
C       -1.092226000      1.409347000     -1.705115000
S        0.007176000      2.662563000     -1.037121000
O        1.399831000      1.984017000     -1.146558000
O       -0.378920000      2.851326000      0.367086000
O       -0.038172000      3.807204000     -1.944213000
C       -1.817291000      1.729942000     -2.850262000
C       -2.681801000      0.797996000     -3.414368000
C       -2.101968000     -0.779021000     -1.701083000
C       -1.020655000      0.110004000      1.940396000
C       -0.170863000      0.072478000      3.055016000
H        0.863757000     -0.233266000      2.904933000
C       -0.637269000      0.421084000      4.319397000
H        0.034017000      0.387532000      5.172383000
C       -1.959446000      0.828699000      4.471579000
H       -2.334291000      1.118483000      5.450148000
C       -2.821075000      0.870771000      3.378041000
H       -3.848271000      1.188848000      3.518264000
C       -2.364237000      0.503658000      2.107220000
O       -3.153455000      0.481394000      1.009764000
C       -4.453659000      1.030626000      1.092045000
H       -5.096070000      0.448887000      1.766526000
H       -4.857673000      0.982660000      0.079661000
H       -4.423657000      2.075814000      1.423130000
C       -0.193679000     -2.158076000      0.331709000
C       -0.850172000     -2.930222000      1.292335000
H       -1.438330000     -2.433708000      2.058099000
C       -0.747157000     -4.320379000      1.287089000
H       -1.264639000     -4.906750000      2.040500000
C        0.033083000     -4.943248000      0.317813000
H        0.129488000     -6.025993000      0.308096000
C        0.703927000     -4.195155000     -0.649297000
H        1.310850000     -4.699039000     -1.393518000
C        0.590637000     -2.803121000     -0.648835000
O        1.182173000     -1.990712000     -1.553456000
C        2.070662000     -2.551442000     -2.502178000
H        2.904909000     -3.064177000     -2.008486000
H        2.451349000     -1.710156000     -3.082367000
H        1.550625000     -3.248547000     -3.171567000
C       -2.833735000     -0.473788000     -2.851517000
C       -3.745488000     -1.494452000     -3.480938000
H       -3.288806000     -1.928967000     -4.379683000
H       -3.964853000     -2.316802000     -2.792852000
H       -4.696888000     -1.045637000     -3.788019000
H       -3.241866000      1.061284000     -4.309322000
H       -2.213710000     -1.761381000     -1.250275000
H       -1.684603000      2.714251000     -3.287938000
C        4.097459000      1.062966000     -0.402156000
H        3.901456000      1.460163000     -1.394482000
C        3.789972000      1.700840000      0.755025000
H        4.095093000      1.289473000      1.711623000
H        3.371287000      2.700775000      0.708047000
F        4.801726000     -0.068924000     -0.421103000
F        2.357892000     -0.759804000      1.592776000
56
10VF12, E=-2331.6877751
Pd       2.176552000      0.055552000     -0.328121000
P       -0.091127000     -0.266054000      0.156977000
C       -1.115560000      1.174880000     -0.345048000
C       -0.640628000      2.485580000     -0.192642000
S        0.989508000      2.835461000      0.479420000
O        1.916732000      2.088776000     -0.501614000
O        1.023072000      2.221110000      1.814787000
O        1.194910000      4.276896000      0.364514000
C       -1.430634000      3.564952000     -0.581342000
C       -2.690786000      3.348674000     -1.126966000
C       -2.381774000      0.978800000     -0.906780000
C       -0.454132000     -0.609667000      1.911096000
C        0.596539000     -0.534619000      2.831175000
H        1.586875000     -0.276912000      2.474665000
C        0.383905000     -0.738079000      4.191249000
H        1.214702000     -0.668070000      4.886289000
C       -0.902276000     -1.006866000      4.646158000
H       -1.086504000     -1.163223000      5.706003000
C       -1.973876000     -1.066059000      3.757014000
H       -2.971230000     -1.264096000      4.133594000
C       -1.759417000     -0.860367000      2.391208000
O       -2.750836000     -0.894916000      1.466696000
C       -4.085296000     -1.057710000      1.906552000
H       -4.233432000     -2.031098000      2.391699000
H       -4.702716000     -1.006666000      1.008410000
H       -4.378896000     -0.256504000      2.595833000
C       -0.707408000     -1.680957000     -0.820653000
C       -1.135961000     -2.875213000     -0.237361000
H       -1.176271000     -2.952187000      0.844124000
C       -1.500821000     -3.968689000     -1.022384000
H       -1.833968000     -4.888390000     -0.550709000
C       -1.434060000     -3.869503000     -2.409057000
H       -1.721068000     -4.713152000     -3.031478000
C       -0.986838000     -2.697332000     -3.019122000
H       -0.926245000     -2.640821000     -4.100613000
C       -0.609030000     -1.608074000     -2.229260000
O       -0.116054000     -0.447800000     -2.715390000
C        0.048287000     -0.289595000     -4.113864000
H        0.733033000     -1.043370000     -4.521659000
H        0.479139000      0.702975000     -4.246649000
H       -0.915671000     -0.346004000     -4.634571000
C       -3.185039000      2.051448000     -1.301270000
C       -4.552503000      1.820161000     -1.890127000
H       -4.686058000      2.382997000     -2.821367000
H       -4.721896000      0.761310000     -2.110519000
H       -5.341868000      2.147663000     -1.201399000
H       -3.296113000      4.200710000     -1.429725000
H       -2.750342000     -0.033944000     -1.039100000
H       -1.030728000      4.566533000     -0.458979000
C        2.632888000     -1.969134000     -0.954478000
H        3.365793000     -1.686639000     -1.702328000
H        1.766836000     -2.556043000     -1.240835000
C        3.003445000     -1.880181000      0.368985000
H        3.968933000     -1.517469000      0.707288000
F        4.057637000      0.303926000     -0.776045000
F        2.299510000     -2.512458000      1.316018000
56
11VF12,E=-2331.6740246, Imaginary = -98.8272 
Pd       2.029942000      0.291160000     -0.396053000
P       -0.142877000     -0.299538000      0.105832000
C       -1.360498000      1.053601000     -0.132599000
C       -1.008958000      2.389660000      0.108199000
S        0.645273000      2.854927000      0.636890000
O        1.516010000      2.273100000     -0.498510000
O        0.879559000      2.161355000      1.911572000
O        0.703073000      4.314387000      0.608756000
C       -1.943759000      3.403534000     -0.087120000
C       -3.226341000      3.096612000     -0.527127000
C       -2.650867000      0.767442000     -0.591474000
C       -0.302407000     -0.903003000      1.822864000
C        0.827452000     -0.821149000      2.645479000
H        1.739907000     -0.396913000      2.236666000
C        0.785727000     -1.222126000      3.978103000
H        1.673973000     -1.141819000      4.596891000
C       -0.409217000     -1.697555000      4.507212000
H       -0.461719000     -2.009666000      5.547156000
C       -1.558064000     -1.767303000      3.720890000
H       -2.482841000     -2.128555000      4.156963000
C       -1.514887000     -1.364185000      2.382951000
O       -2.590355000     -1.397456000      1.558297000
C       -3.847579000     -1.763481000      2.093882000
H       -3.846483000     -2.801448000      2.450937000
H       -4.559729000     -1.666990000      1.272980000
H       -4.142618000     -1.094881000      2.911851000
C       -0.673893000     -1.649214000     -1.007425000
C       -0.960406000     -2.941938000     -0.564430000
H       -0.955515000     -3.151861000      0.500086000
C       -1.243986000     -3.966379000     -1.467817000
H       -1.467230000     -4.965010000     -1.103901000
C       -1.238207000     -3.696735000     -2.833166000
H       -1.461386000     -4.485868000     -3.546656000
C       -0.938194000     -2.419082000     -3.305953000
H       -0.928304000     -2.226556000     -4.373400000
C       -0.646347000     -1.396969000     -2.398556000
O       -0.311797000     -0.137055000     -2.749310000
C       -0.192394000      0.201207000     -4.119612000
H        0.560464000     -0.421646000     -4.618334000
H        0.128959000      1.242770000     -4.135104000
H       -1.154845000      0.103360000     -4.637307000
C       -3.598852000      1.773957000     -0.790913000
C       -4.989168000      1.445519000     -1.269867000
H       -5.278115000      2.076764000     -2.118305000
H       -5.069060000      0.400645000     -1.586598000
H       -5.731571000      1.611878000     -0.478693000
H       -3.945871000      3.898696000     -0.679054000
H       -2.922096000     -0.263472000     -0.798458000
H       -1.638344000      4.428812000      0.096318000
C        2.537400000     -1.881233000     -0.399201000
H        2.086046000     -2.212198000     -1.329255000
H        2.150867000     -2.295147000      0.527665000
C        3.831394000     -1.431172000     -0.444167000
H        4.380629000     -1.211800000     -1.348835000
F        3.897257000      0.821425000     -0.831152000
F        4.561269000     -1.359528000      0.645568000
56
12VF12, E=-2331.6888552
Pd       2.054607000      0.237397000      0.030167000
P       -0.290723000     -0.312916000      0.227096000
C       -1.339002000      0.998939000     -0.521640000
C       -0.943263000      2.344910000     -0.453851000
S        0.547799000      2.879203000      0.401716000
O        1.689230000      2.192145000     -0.401850000
O        0.463483000      2.350109000      1.768801000
O        0.654404000      4.323818000      0.206962000
C       -1.710260000      3.332879000     -1.069346000
C       -2.865052000      2.990880000     -1.763432000
C       -2.496241000      0.678832000     -1.238830000
C       -0.875884000     -0.619051000      1.929606000
C        0.079265000     -0.542069000      2.948319000
H        1.102310000     -0.290292000      2.682849000
C       -0.261692000     -0.742326000      4.283625000
H        0.497502000     -0.672264000      5.056520000
C       -1.586421000     -1.009753000      4.610966000
H       -1.874139000     -1.160704000      5.648415000
C       -2.565031000     -1.080570000      3.620249000
H       -3.592959000     -1.284752000      3.899169000
C       -2.217582000     -0.885604000      2.280034000
O       -3.108020000     -0.952391000      1.259609000
C       -4.476064000     -1.136646000      1.564212000
H       -4.654944000     -2.106132000      2.047424000
H       -5.000219000     -1.110339000      0.607528000
H       -4.854694000     -0.332498000      2.207501000
C       -0.644940000     -1.841693000     -0.716025000
C       -1.105078000     -3.016532000     -0.117108000
H       -1.346732000     -3.011447000      0.940765000
C       -1.249486000     -4.194006000     -0.850636000
H       -1.610385000     -5.095581000     -0.364118000
C       -0.929106000     -4.201759000     -2.204254000
H       -1.041198000     -5.111724000     -2.788307000
C       -0.451413000     -3.048596000     -2.827344000
H       -0.196261000     -3.072614000     -3.881366000
C       -0.296997000     -1.875299000     -2.085453000
O        0.185133000     -0.714143000     -2.590660000
C        0.567372000     -0.658962000     -3.950931000
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H        0.927605000      0.357388000     -4.114351000
H       -0.285493000     -0.855477000     -4.613156000
C       -3.274473000      1.656772000     -1.862652000
C       -4.529504000      1.288600000     -2.610584000
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H       -4.600999000      0.207592000     -2.767867000
H       -5.425837000      1.604937000     -2.061357000
H       -3.452438000      3.772206000     -2.241612000
H       -2.795757000     -0.362803000     -1.309895000
H       -1.378278000      4.363776000     -1.000552000
C        4.457664000     -0.865277000     -0.261766000
H        4.600494000     -1.244290000     -1.276387000
C        4.066426000      0.562402000     -0.139592000
H        4.392859000      1.013689000      0.801275000
H        4.318644000      1.179627000     -1.002208000
F        5.494557000     -1.257947000      0.506963000
F        3.322868000     -1.619508000      0.242599000
67
A',E=-2439.4366081
Pd       2.845312000     -0.519507000      0.728837000
P        0.639814000     -0.518313000      0.332513000
C        0.322360000      0.714315000     -0.994837000
C        1.038221000      1.922321000     -1.086812000
S        2.260910000      2.452562000      0.135911000
O        3.359418000      1.400200000     -0.018541000
O        1.587513000      2.353206000      1.442272000
O        2.722482000      3.774996000     -0.292440000
C        0.826265000      2.766286000     -2.172536000
C       -0.080320000      2.421754000     -3.173119000
C       -0.584286000      0.389930000     -2.008234000
C       -0.359058000     -0.243030000      1.853414000
C        0.327261000     -0.496556000      3.051275000
H        1.389983000     -0.712504000      3.008352000
C       -0.314228000     -0.454157000      4.283871000
H        0.249214000     -0.649661000      5.192052000
C       -1.669556000     -0.147873000      4.338245000
H       -2.190827000     -0.110737000      5.291436000
C       -2.352761000      0.141775000      3.162291000
H       -3.402260000      0.420110000      3.201154000
C       -1.726268000      0.116129000      1.908404000
C        0.086684000     -2.123776000     -0.343703000
C       -0.855150000     -2.918878000      0.312924000
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C       -1.173773000     -4.193766000     -0.156062000
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C       -0.541885000     -4.684735000     -1.293142000
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C        0.413490000     -3.918909000     -1.961287000
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O        1.671611000     -1.846302000     -2.048832000
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H        3.071876000     -1.497429000     -3.441442000
H        1.704092000     -2.484290000     -4.030254000
C       -0.802021000      1.229609000     -3.105919000
C       -1.798556000      0.850331000     -4.169110000
H       -1.712565000      1.499024000     -5.046659000
H       -1.658590000     -0.185546000     -4.499596000
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H       -0.221113000      3.089365000     -4.020776000
H       -1.140514000     -0.541203000     -1.945246000
H        1.398337000      3.687565000     -2.222355000
C       -2.564333000      0.567003000      0.757747000
C       -2.484399000      1.915241000      0.354108000
C       -3.567648000     -0.243090000      0.202366000
C       -3.344612000      2.422279000     -0.627553000
C       -4.422990000      0.251013000     -0.790573000
C       -4.297174000      1.579293000     -1.189460000
H       -3.279119000      3.457637000     -0.940986000
H       -5.188728000     -0.375306000     -1.233145000
H       -4.970942000      1.969992000     -1.948370000
O       -3.653129000     -1.505983000      0.705484000
O       -1.551643000      2.642353000      0.997193000
C       -4.663551000     -2.356355000      0.205881000
H       -4.530089000     -2.559595000     -0.864734000
H       -4.570139000     -3.291116000      0.761925000
H       -5.663929000     -1.936146000      0.373736000
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4'VF12, E=-2617.233205
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5'ß-F,, E=-2617.241309
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73
6'ß-F,E=-2617.2202624
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O       -0.685389000     -2.614220000      1.246000000
O       -1.001009000     -4.306525000     -0.593999000
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7'ß-F,E=-2617.2147276,Imaginary =-319.9510  
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O       -1.177260000      2.172317000     -1.924413000
O       -2.132488000      4.123597000     -0.644609000
C       -0.093825000      3.598744000      1.325081000
C        0.887820000      3.471665000      2.306648000
C        1.117557000      1.141906000      1.774884000
C        0.364139000     -0.515713000     -1.700216000
C       -0.515920000     -0.745751000     -2.768152000
H       -1.582353000     -0.637131000     -2.605110000
C       -0.054557000     -1.070900000     -4.038028000
H       -0.764129000     -1.235192000     -4.843974000
C        1.314176000     -1.170377000     -4.261911000
H        1.696000000     -1.430657000     -5.245855000
C        2.199476000     -0.897724000     -3.224691000
H        3.270227000     -0.924850000     -3.406440000
C        1.758265000     -0.547810000     -1.941083000
C       -0.000932000     -1.655681000      0.992066000
C        0.688434000     -2.767528000      0.505513000
H        1.051972000     -2.762074000     -0.515123000
C        0.925026000     -3.879470000      1.315456000
H        1.461614000     -4.734739000      0.915903000
C        0.465416000     -3.884540000      2.627502000
H        0.647211000     -4.743126000      3.269025000
C       -0.248977000     -2.797763000      3.134250000
H       -0.616577000     -2.822934000      4.154381000
C       -0.500712000     -1.693233000      2.317056000
O       -1.240998000     -0.626710000      2.693646000
C       -1.803463000     -0.592285000      3.993037000
H       -2.484798000     -1.436761000      4.155390000
H       -2.363622000      0.341637000      4.044723000
H       -1.022770000     -0.596420000      4.763895000
C        1.512279000      2.245235000      2.541981000
C        2.585837000      2.096048000      3.587238000
H        2.323194000      1.327480000      4.324361000
H        3.535318000      1.793768000      3.129643000
H        2.752184000      3.033927000      4.126344000
H        1.169400000      4.340362000      2.898210000
H        1.596759000      0.182467000      1.951261000
H       -0.585776000      4.547537000      1.134616000
C       -3.236977000     -2.244588000      0.417230000
H       -4.174758000     -1.996981000      0.902190000
H       -2.438827000     -2.711145000      0.983397000
C       -3.219958000     -2.287817000     -0.958070000
H       -4.075727000     -2.057408000     -1.584787000
F       -2.223436000     -2.903456000     -1.605146000
C        2.822774000     -0.129042000     -0.981313000
C        3.076642000      1.248712000     -0.821246000
C        3.723511000     -1.045120000     -0.411613000
C        4.152579000      1.696434000     -0.044660000
C        4.790100000     -0.607357000      0.383539000
C        4.987723000      0.759754000      0.555033000
H        4.342251000      2.755982000      0.081640000
H        5.471142000     -1.312779000      0.844834000
H        5.825293000      1.102368000      1.157928000
O        3.500202000     -2.355439000     -0.705978000
O        2.231731000      2.061943000     -1.485512000
C        4.407196000     -3.316612000     -0.207251000
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H        4.071715000     -4.277290000     -0.602907000
H        5.430562000     -3.122758000     -0.554008000
C        2.430712000      3.461644000     -1.431821000
H        1.623507000      3.889957000     -2.026733000
H        2.360647000      3.836974000     -0.404178000
H        3.401110000      3.741644000     -1.863131000
F       -4.772065000     -0.191385000     -0.336758000
70
11'12VF,E=-2677.1010015, Imaginary = -116.7614   
Pd      -2.731855000     -0.044634000     -0.113412000
P       -0.421729000     -0.228382000      0.001327000
C        0.354390000      1.268188000      0.730450000
C       -0.172844000      2.543944000      0.471962000
S       -1.532691000      2.775546000     -0.677212000
O       -2.672480000      2.001774000      0.015172000
O       -1.113520000      2.130000000     -1.930019000
O       -1.838644000      4.205090000     -0.692636000
C        0.339010000      3.658362000      1.126310000
C        1.378321000      3.513373000      2.044017000
C        1.395785000      1.145056000      1.651913000
C        0.304111000     -0.730179000     -1.615976000
C       -0.657009000     -1.047396000     -2.589991000
H       -1.704046000     -0.845192000     -2.382671000
C       -0.300191000     -1.572464000     -3.827171000
H       -1.070248000     -1.797588000     -4.559731000
C        1.043214000     -1.787222000     -4.115333000
H        1.343977000     -2.202868000     -5.073672000
C        2.008961000     -1.428190000     -3.181284000
H        3.062101000     -1.544773000     -3.421157000
C        1.674418000     -0.879354000     -1.935263000
C       -0.022981000     -1.567015000      1.187139000
C        0.636244000     -2.740197000      0.818587000
H        1.035268000     -2.834847000     -0.184894000
C        0.801658000     -3.788850000      1.725959000
H        1.317261000     -4.693845000      1.418449000
C        0.298869000     -3.667007000      3.016354000
H        0.422290000     -4.476430000      3.731526000
C       -0.378371000     -2.511333000      3.408955000
H       -0.772668000     -2.432991000      4.416444000
C       -0.550312000     -1.466719000      2.497928000
O       -1.223685000     -0.327435000      2.768734000
C       -1.829192000     -0.156270000      4.037170000
H       -2.565884000     -0.944437000      4.236936000
H       -2.333624000      0.809115000      3.991329000
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H       -0.099033000      4.628808000      0.914198000
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H       -2.137273000     -2.632280000     -0.822231000
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C        5.114656000      0.582323000      0.158304000
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O        2.256557000      1.742706000     -1.826072000
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H        3.936638000     -4.516222000     -0.281884000
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C        2.479841000      3.136519000     -1.927333000
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H        3.417283000      3.350652000     -2.457814000
F       -4.715930000      0.114958000     -0.208778000
70
12'VF12,E=-2677.1420803
Pd      -2.616454000      0.377637000      0.033008000
P       -0.465637000     -0.254082000      0.004051000
C        0.517846000      0.983707000      0.939362000
C        0.222747000      2.358112000      0.891729000
S       -1.066722000      3.052653000     -0.165324000
O       -2.337197000      2.429673000      0.419617000
O       -0.786752000      2.550479000     -1.520423000
O       -1.039647000      4.500854000      0.048097000
C        0.929280000      3.243208000      1.699694000
C        1.919966000      2.777659000      2.561976000
C        1.516291000      0.538293000      1.810193000
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C       -0.854132000     -0.774176000     -2.656045000
H       -1.892541000     -0.636500000     -2.373643000
C       -0.551853000     -1.137009000     -3.963847000
H       -1.355758000     -1.283563000     -4.679762000
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C        1.507475000     -0.681809000     -2.090331000
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C        0.212071000     -2.986546000      0.282153000
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C        4.708916000     -1.018779000     -0.038574000
C        5.073683000      0.321572000      0.060011000
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73
1'VC12,E=-2977.5612667
Pd      -2.588051000      0.237714000     -0.124310000
P       -0.252664000      0.437770000      0.040653000
C        0.557043000     -0.768345000     -1.088105000
C        0.024293000     -2.053641000     -1.296235000
S       -1.419245000     -2.668929000     -0.410051000
O       -2.544221000     -1.778073000     -0.940685000
O       -1.165592000     -2.413249000      1.019069000
O       -1.601728000     -4.061543000     -0.829139000
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C        1.694121000     -2.476703000     -2.992268000
C        1.656340000     -0.368339000     -1.852663000
C        0.357222000      0.328599000      1.775122000
C       -0.637210000      0.560388000      2.738704000
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C        0.976595000      0.472699000      4.514530000
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C        1.965653000      0.204955000      3.574485000
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C        0.881508000      4.662525000     -1.479828000
H        1.106689000      5.661862000     -1.843956000
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H        4.403582000      3.753950000      1.586001000
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Cl      -5.387411000      0.232863000      1.891822000
73
2'VC12,E=-2977.5418501
Pd       2.850621000      0.430910000     -0.153715000
P        0.384178000     -0.334973000      0.103613000
C       -0.623546000      0.807070000     -0.934443000
C       -0.369263000      2.188000000     -0.914880000
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O        0.760491000      2.278219000      1.457961000
O        0.821803000      4.340655000      0.011182000
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C       -1.995904000      2.536006000     -2.660978000
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C        0.494268000     -0.994941000      2.727236000
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C        0.093115000     -1.366036000      4.005674000
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C       -0.324177000     -3.090385000     -0.128119000
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