2
H2  E(RB3LYP) =  -1.177979
1        0.000000000      0.000000000      0.371758000
1        0.000000000      0.000000000     -0.371758000
12
DMF  E(RB3LYP) = -248.554771 
6        0.447362000      1.428608000     -0.000112000
1       -0.551903000      1.863575000     -0.002935000
1        0.994518000      1.764412000     -0.888939000
1        0.990117000      1.765695000      0.890841000
7        0.337009000     -0.021851000      0.000835000
6        1.581218000     -0.776207000     -0.000209000
1        2.174104000     -0.533435000      0.889396000
1        1.364984000     -1.846919000     -0.000015000
1        2.172710000     -0.533477000     -0.890838000
6       -0.861995000     -0.640850000     -0.000016000
1       -0.770695000     -1.739582000     -0.000049000
8       -1.966551000     -0.082077000     -0.000160000
13
F5C6OH  E(RB3LYP) =  -803.672108
6        1.051751000      0.913622000     -0.000011000
6       -0.265021000      1.358243000     -0.000012000
6       -1.334208000      0.458298000      0.000002000
6       -1.027903000     -0.904382000     -0.000010000
6        0.283612000     -1.360931000     -0.000009000
6        1.332801000     -0.448796000      0.000001000
9       -0.512194000      2.682447000      0.000001000
9        2.057875000      1.804571000      0.000003000
9        2.606900000     -0.879452000      0.000013000
9        0.538143000     -2.680239000      0.000006000
9       -2.048829000     -1.791291000     -0.000016000
8       -2.598659000      0.935120000     -0.000018000
1       -3.233975000      0.198390000      0.000324000
12
F5C6O-  E(RB3LYP) =  -803.206452
6        1.193498000      0.659230000      0.000017000
6        1.189592000     -0.725638000      0.000098000
6        0.000003000     -1.529555000      0.000480000
6       -1.189594000     -0.725638000      0.000107000
6       -1.193501000      0.659224000      0.000023000
6        0.000001000      1.375975000      0.000143000
9        2.397360000     -1.364159000     -0.000133000
9        2.371388000      1.335924000     -0.000102000
9       -0.000006000      2.737353000      0.000015000
9       -2.371388000      1.335927000     -0.000113000
9       -2.397352000     -1.364169000     -0.000126000
8       -0.000003000     -2.801184000     -0.000134000
25
C6F5OHOF5C6 E(RB3LYP) = -1606.906381
C       2.593000    1.067000   -1.052000
C       1.701000    0.030000   -0.825000
C       2.001000   -1.099000   -0.018000
C       3.309000   -1.071000    0.536000
C       4.210000   -0.040000    0.314000
C       3.861000    1.045000   -0.483000
F       2.232000    2.110000   -1.835000
F       0.477000    0.101000   -1.415000
F       3.703000   -2.105000    1.324000
F       5.440000   -0.084000    0.876000
F       4.739000    2.055000   -0.702000
O       1.184000   -2.079000    0.204000
C      -4.195000   -0.019000   -0.345000
C      -3.301000   -1.057000   -0.571000
C      -2.022000   -1.100000    0.017000
C      -1.709000   -0.018000    0.861000
C      -2.593000    1.030000    1.088000
C      -3.845000    1.038000    0.487000
F      -5.406000   -0.031000   -0.938000
F      -3.679000   -2.064000   -1.392000
F      -0.509000    0.014000    1.486000
F      -2.237000    2.042000    1.906000
F      -4.708000    2.053000    0.709000
O      -1.226000   -2.128000   -0.229000
H      -0.179000   -1.993000   -0.025000
65
Niptbudhbpy_S_0_C_0  E(RB3LYP) =  -2929.804071
28      -0.003203000      0.215417000     -0.520761000
8        1.239931000     -1.058264000     -0.977117000
8       -1.246463000     -1.046765000     -1.016392000
7        1.285539000      1.534602000     -0.114924000
7       -1.295208000      1.537510000     -0.138368000
6        2.500893000     -1.078006000     -0.619708000
6        3.196369000     -2.312005000     -0.750772000
1        2.640608000     -3.158800000     -1.143171000
6        4.520648000     -2.444518000     -0.382857000
1        4.996901000     -3.414303000     -0.495894000
6        5.254078000     -1.356689000      0.150616000
6        4.586729000     -0.145172000      0.256393000
1        5.113844000      0.698299000      0.679664000
6        3.234026000      0.041536000     -0.134524000
6        2.636156000      1.374293000     -0.054961000
6        3.449554000      2.524510000      0.074046000
1        4.525535000      2.421968000      0.058837000
6        2.887507000      3.781595000      0.195326000
1        3.522010000      4.656458000      0.293368000
6        1.497709000      3.916830000      0.184681000
1        1.034820000      4.888635000      0.295333000
6        0.728355000      2.774651000      0.015720000
6       -0.739488000      2.777675000     -0.009666000
6       -1.512105000      3.924217000      0.110156000
1       -1.051816000      4.898899000      0.205386000
6       -2.901907000      3.790320000      0.085670000
1       -3.537320000      4.668071000      0.144147000
6       -3.462625000      2.530664000     -0.018720000
1       -4.538090000      2.426272000     -0.057702000
6       -2.646501000      1.379119000     -0.105004000
6       -3.240233000      0.043917000     -0.166177000
6       -4.587342000     -0.144037000      0.240295000
1       -5.113758000      0.702783000      0.658683000
6       -5.247490000     -1.361794000      0.157336000
6       -4.512785000     -2.450639000     -0.371799000
6       -3.192926000     -2.314830000     -0.756168000
1       -2.636765000     -3.163246000     -1.144520000
6       -2.503953000     -1.075748000     -0.645321000
6        6.712480000     -1.554635000      0.585247000
6        6.778963000     -2.630856000      1.691349000
1        6.385726000     -3.591676000      1.343686000
1        6.197955000     -2.324339000      2.568825000
6        7.340013000     -0.261833000      1.131396000
1        6.809301000      0.106407000      2.016450000
1        8.378043000     -0.455495000      1.422640000
1        7.348082000      0.535611000      0.379960000
1        7.817172000     -2.787971000      2.007335000
1       -4.983923000     -3.424830000     -0.467427000
6       -6.697899000     -1.565468000      0.615645000
6       -6.738909000     -2.626855000      1.737341000
1       -6.342452000     -3.588992000      1.397119000
1       -6.147633000     -2.303260000      2.601745000
1       -7.770967000     -2.788217000      2.070961000
6       -7.548366000     -2.057951000     -0.576234000
1       -8.586955000     -2.215766000     -0.261900000
1       -7.545607000     -1.321159000     -1.387782000
1       -7.172683000     -3.004877000     -0.977163000
6       -7.327907000     -0.270513000      1.153780000
1       -6.787434000      0.113647000      2.026064000
1       -7.353387000      0.516810000      0.392126000
1       -8.359978000     -0.468543000      1.462762000
6        7.548965000     -2.023886000     -0.625861000
1        8.593448000     -2.177170000     -0.329330000
1        7.175045000     -2.968474000     -1.033912000
1        7.527851000     -1.276302000     -1.427213000
65
Niptbudhbpy_S_1_C_0  E(UB3LYP) =  -2929.787140
28      -0.000046000      0.006639000      0.000197000
8        1.210985000     -1.129135000      0.909107000
8       -1.210835000     -1.129519000     -0.908378000
7        1.321891000      1.522095000      0.062483000
7       -1.321836000      1.522039000     -0.062734000
6        2.508034000     -1.119590000      0.659255000
6        3.223637000     -2.336447000      0.798872000
1        2.664128000     -3.209951000      1.121941000
6        4.574282000     -2.431603000      0.510468000
1        5.061689000     -3.396553000      0.617736000
6        5.316202000     -1.313614000      0.068015000
6        4.629834000     -0.108208000     -0.030016000
1        5.162077000      0.768990000     -0.373278000
6        3.253180000      0.034881000      0.269601000
6        2.657589000      1.379817000      0.236198000
6        3.452070000      2.532699000      0.420256000
1        4.514413000      2.434880000      0.600698000
6        2.866007000      3.788207000      0.408901000
1        3.474682000      4.674762000      0.556405000
6        1.484931000      3.908383000      0.238655000
1        1.012370000      4.881738000      0.256084000
6        0.737425000      2.745711000      0.077587000
6       -0.737423000      2.745695000     -0.077587000
6       -1.484956000      3.908361000     -0.238490000
1       -1.012433000      4.881738000     -0.255687000
6       -2.866014000      3.788167000     -0.408891000
1       -3.474696000      4.674724000     -0.556340000
6       -3.452025000      2.532647000     -0.420463000
1       -4.514339000      2.434812000     -0.601055000
6       -2.657539000      1.379751000     -0.236439000
6       -3.253170000      0.034821000     -0.269838000
6       -4.629874000     -0.108181000      0.029502000
1       -5.162197000      0.769079000      0.372470000
6       -5.316294000     -1.313552000     -0.068533000
6       -4.574313000     -2.431682000     -0.510513000
6       -3.223598000     -2.336616000     -0.798617000
1       -2.664010000     -3.210210000     -1.121304000
6       -2.507994000     -1.119768000     -0.659019000
6        6.802825000     -1.465388000     -0.281911000
6        7.572969000     -1.975207000      0.956303000
1        7.195245000     -2.944690000      1.296792000
1        7.486574000     -1.266439000      1.788020000
6        7.435702000     -0.137569000     -0.729183000
1        7.380112000      0.624501000      0.056127000
1        8.493722000     -0.298628000     -0.962722000
1        6.953332000      0.261216000     -1.628509000
1        8.636715000     -2.094779000      0.718812000
1       -5.061683000     -3.396685000     -0.617458000
6       -6.802865000     -1.465322000      0.281676000
6       -6.958288000     -2.485354000      1.431336000
1       -6.563511000     -3.468312000      1.154465000
1       -6.425914000     -2.146444000      2.327553000
1       -8.016834000     -2.609274000      1.689469000
6       -7.572902000     -1.978107000     -0.955395000
1       -8.636618000     -2.097507000     -0.717502000
1       -7.486851000     -1.271095000     -1.788624000
1       -7.194940000     -2.948206000     -1.293842000
6       -7.436409000     -0.136877000      0.726141000
1       -6.954643000      0.263821000      1.624934000
1       -7.380700000      0.623690000     -0.060623000
1       -8.494473000     -0.297874000      0.959522000
6        6.958925000     -2.487729000     -1.429447000
1        8.017566000     -2.611423000     -1.687286000
1        6.564886000     -3.470409000     -1.150584000
1        6.426340000     -2.151038000     -2.326368000
78
Niptbudbhpy_F5C6OH_S_0_C_0  E(RB3LYP) =  -3733.510591
28      -0.295825000     -0.315366000     -0.416092000
8        0.871166000     -1.560863000      0.226064000
8       -1.540368000     -1.177942000      0.662165000
7        1.016021000      0.753587000     -1.237100000
7       -1.562084000      0.907073000     -1.094265000
6        2.149264000     -1.670026000     -0.044318000
6        2.803669000     -2.843718000      0.419732000
1        2.203732000     -3.564782000      0.967119000
6        4.144985000     -3.068332000      0.187874000
1        4.591993000     -3.984672000      0.562335000
6        4.935800000     -2.140435000     -0.533249000
6        4.303263000     -0.988714000     -0.974296000
1        4.880397000     -0.276979000     -1.546233000
6        2.929656000     -0.706165000     -0.740660000
6        2.363072000      0.559005000     -1.208269000
6        3.205543000      1.616694000     -1.626067000
1        4.277676000      1.508067000     -1.551096000
6        2.679575000      2.802152000     -2.100582000
1        3.338314000      3.607672000     -2.408008000
6        1.293896000      2.962793000     -2.161243000
1        0.856797000      3.884883000     -2.520394000
6        0.493829000      1.924049000     -1.712143000
6       -0.971400000      1.991704000     -1.671597000
6       -1.710369000      3.058859000     -2.164488000
1       -1.222717000      3.906887000     -2.626961000
6       -3.098421000      3.015032000     -2.036386000
1       -3.706747000      3.843713000     -2.383811000
6       -3.694547000      1.910633000     -1.452429000
1       -4.767416000      1.890888000     -1.323969000
6       -2.915574000      0.825679000     -0.996196000
6       -3.556188000     -0.356485000     -0.405362000
6       -4.936294000     -0.591291000     -0.629346000
1       -5.461239000      0.065027000     -1.309018000
6       -5.638481000     -1.634583000     -0.038165000
6       -4.914756000     -2.483877000      0.828495000
6       -3.559984000     -2.305113000      1.047717000
1       -3.007769000     -2.977666000      1.697693000
6       -2.844944000     -1.259174000      0.421996000
6        6.416780000     -2.440383000     -0.800030000
6        7.155852000     -2.608215000      0.546036000
1        6.735645000     -3.427255000      1.138611000
1        7.092386000     -1.690705000      1.142372000
6        7.107073000     -1.317993000     -1.591861000
1        7.079261000     -0.363880000     -1.053709000
1        8.158688000     -1.579088000     -1.752324000
1        6.647306000     -1.170714000     -2.575467000
1        8.215518000     -2.829789000      0.371914000
1       -5.416668000     -3.310133000      1.323057000
6       -7.129156000     -1.892747000     -0.296544000
6       -7.900022000     -1.824501000      1.040294000
1       -7.537298000     -2.569688000      1.755519000
1       -7.796782000     -0.834711000      1.499700000
1       -8.966759000     -2.013281000      0.871558000
6       -7.306102000     -3.298543000     -0.911744000
1       -8.367704000     -3.500451000     -1.097215000
1       -6.772120000     -3.376441000     -1.865793000
1       -6.926969000     -4.080914000     -0.246400000
6       -7.742010000     -0.863101000     -1.259595000
1       -7.670531000      0.156535000     -0.864941000
1       -7.257797000     -0.885684000     -2.242193000
1       -8.803452000     -1.089651000     -1.406803000
6        6.538019000     -3.750729000     -1.609137000
1        7.592380000     -3.983027000     -1.800765000
1        6.099980000     -4.598329000     -1.072107000
1        6.027389000     -3.660832000     -2.574922000
6        0.294555000      2.918793000      1.506748000
6       -0.443258000      1.843760000      1.987568000
6        0.170311000      0.682091000      2.477634000
6        1.571146000      0.664226000      2.488550000
6        2.320210000      1.732236000      2.009147000
6        1.683277000      2.864455000      1.513069000
9       -1.789088000      1.918708000      1.960043000
9       -0.331442000      4.013193000      1.033621000
9        2.404311000      3.903963000      1.055685000
9        3.665239000      1.672734000      2.016754000
9        2.219895000     -0.419224000      2.952559000
8       -0.544665000     -0.370685000      2.924036000
1       -1.008860000     -0.786048000      2.129375000
78
Niptbudbhpy_F5C6OH_S_1_C_0  E(UB3LYP) =  -3733.497007
28      -0.493435000     -0.468050000     -1.028807000
8        0.657392000     -1.833475000     -1.608836000
8       -1.543123000     -1.224385000      0.409745000
7        0.884364000      0.941023000     -1.325580000
7       -1.732059000      1.115196000     -1.045098000
6        1.943857000     -1.823375000     -1.301647000
6        2.590118000     -3.067452000     -1.094193000
1        1.988498000     -3.965973000     -1.198332000
6        3.926841000     -3.149934000     -0.743798000
1        4.359661000     -4.131603000     -0.573314000
6        4.722005000     -1.992994000     -0.588142000
6        4.102144000     -0.771895000     -0.824098000
1        4.674691000      0.135735000     -0.693717000
6        2.739763000     -0.643053000     -1.186235000
6        2.210197000      0.702078000     -1.455306000
6        3.057477000      1.761629000     -1.847585000
1        4.115258000      1.584954000     -1.989851000
6        2.530368000      3.020449000     -2.084877000
1        3.180745000      3.832972000     -2.392726000
6        1.157694000      3.240021000     -1.941642000
1        0.732846000      4.216814000     -2.133523000
6        0.357772000      2.168745000     -1.561901000
6       -1.102768000      2.279715000     -1.334224000
6       -1.784994000      3.492883000     -1.340652000
1       -1.274685000      4.420695000     -1.564885000
6       -3.141352000      3.489575000     -1.011533000
1       -3.698828000      4.420604000     -0.993335000
6       -3.762818000      2.299866000     -0.661207000
1       -4.795891000      2.303984000     -0.339281000
6       -3.032907000      1.094185000     -0.679925000
6       -3.644227000     -0.174013000     -0.241643000
6       -5.047855000     -0.324386000     -0.325410000
1       -5.607409000      0.457092000     -0.822539000
6       -5.730612000     -1.427355000      0.179799000
6       -4.954934000     -2.418959000      0.815615000
6       -3.574123000     -2.317564000      0.895417000
1       -2.987916000     -3.101342000      1.366830000
6       -2.881244000     -1.217785000      0.348098000
6        6.188198000     -2.118237000     -0.153311000
6        6.250991000     -2.791794000      1.235475000
1        5.806053000     -3.791988000      1.217798000
1        5.714117000     -2.194913000      1.981624000
6        6.888310000     -0.752665000     -0.059249000
1        6.413733000     -0.102020000      0.683174000
1        7.930688000     -0.898265000      0.244206000
1        6.891349000     -0.229673000     -1.022185000
1        7.292677000     -2.892431000      1.562989000
1       -5.436028000     -3.295066000      1.240221000
6       -7.252330000     -1.594698000      0.069899000
6       -7.859025000     -1.700398000      1.486475000
1       -7.452846000     -2.555001000      2.037042000
1       -7.653487000     -0.793805000      2.067194000
1       -8.946282000     -1.827233000      1.424221000
6       -7.570473000     -2.887079000     -0.714030000
1       -8.655287000     -3.023604000     -0.795901000
1       -7.155030000     -2.840779000     -1.727307000
1       -7.157437000     -3.771567000     -0.218409000
6       -7.918948000     -0.413639000     -0.653967000
1       -7.753709000      0.532678000     -0.127049000
1       -7.550179000     -0.304028000     -1.679850000
1       -9.000031000     -0.581965000     -0.705101000
6        6.957177000     -2.986969000     -1.172799000
1        8.004959000     -3.091962000     -0.867223000
1        6.529982000     -3.991710000     -1.252869000
1        6.936485000     -2.529420000     -2.168705000
6        2.758814000      1.297334000      1.844884000
6        2.062120000      0.119865000      2.088749000
6        0.662474000      0.090568000      2.160021000
6       -0.002073000      1.316709000      2.003245000
6        0.683672000      2.497225000      1.746219000
6        2.070772000      2.490914000      1.659936000
9        2.756456000     -1.023152000      2.251265000
9        4.102657000      1.286410000      1.773866000
9        2.742169000      3.630127000      1.406196000
9        0.008399000      3.652264000      1.592241000
9       -1.346397000      1.359592000      2.108681000
8        0.016862000     -1.063029000      2.400347000
1       -0.715739000     -1.184483000      1.703101000
77
Niptbudhbpy_DMF_S_0_C_0  E(RB3LYP) = -3178.374569
28       0.158273000      0.385398000     -1.010334000
8        1.424342000     -0.826324000     -1.568016000
8       -1.079328000     -0.787953000     -1.709448000
7        1.427980000      1.644056000     -0.404376000
7       -1.138387000      1.665874000     -0.530072000
6        2.644346000     -0.920466000     -1.097423000
6        3.326967000     -2.154069000     -1.284461000
1        2.795486000     -2.944637000     -1.806476000
6        4.608172000     -2.357014000     -0.809782000
1        5.074537000     -3.324927000     -0.970512000
6        5.308224000     -1.346115000     -0.107346000
6        4.656388000     -0.131822000      0.054188000
1        5.155261000      0.654216000      0.603923000
6        3.350259000      0.125890000     -0.438131000
6        2.769289000      1.458784000     -0.280388000
6        3.585937000      2.579599000     -0.002025000
1        4.659945000      2.461109000      0.037942000
6        3.029701000      3.830741000      0.192081000
1        3.665673000      4.684716000      0.401712000
6        1.643727000      3.987076000      0.114153000
1        1.182261000      4.951644000      0.281678000
6        0.874950000      2.874095000     -0.193548000
6       -0.591026000      2.887606000     -0.272544000
6       -1.372721000      4.014949000     -0.059382000
1       -0.917990000      4.975444000      0.146004000
6       -2.761187000      3.880131000     -0.132202000
1       -3.401909000      4.746643000     -0.004647000
6       -3.313490000      2.632899000     -0.364005000
1       -4.387623000      2.523857000     -0.432330000
6       -2.486959000      1.499686000     -0.534320000
6       -3.057770000      0.164180000     -0.686696000
6       -4.370653000     -0.090753000     -0.218035000
1       -4.891555000      0.710360000      0.288551000
6       -4.994560000     -1.324963000     -0.338841000
6       -4.260477000     -2.349382000     -0.984285000
6       -2.971862000     -2.143181000     -1.439442000
1       -2.413916000     -2.946894000     -1.911263000
6       -2.313919000     -0.893973000     -1.278866000
6        6.713868000     -1.625723000      0.441130000
6        6.652052000     -2.802004000      1.440527000
1        6.274909000     -3.714257000      0.967026000
1        5.995106000     -2.561869000      2.284510000
6        7.310991000     -0.408104000      1.165204000
1        6.705869000     -0.109900000      2.028600000
1        8.312785000     -0.657215000      1.531599000
1        7.405542000      0.455830000      0.497884000
1        7.651589000     -3.017812000      1.836593000
1       -4.704875000     -3.332414000     -1.112434000
6       -6.400553000     -1.612731000      0.203738000
6       -6.324560000     -2.744647000      1.252352000
1       -5.920855000     -3.666881000      0.822149000
1       -5.683428000     -2.454289000      2.092674000
1       -7.323675000     -2.966706000      1.645994000
6       -7.318325000     -2.058770000     -0.955826000
1       -8.324782000     -2.279547000     -0.580734000
1       -7.401464000     -1.269793000     -1.712210000
1       -6.938836000     -2.960332000     -1.447446000
6       -7.031511000     -0.379675000      0.870760000
1       -6.441611000     -0.033058000      1.726608000
1       -7.137444000      0.453852000      0.167490000
1       -8.031470000     -0.635241000      1.237738000
6        7.654096000     -2.002945000     -0.725144000
1        8.661447000     -2.214912000     -0.347397000
1        7.301968000     -2.892718000     -1.256958000
1        7.726451000     -1.182308000     -1.448227000
6        0.312236000      0.146429000      2.607876000
1        0.911628000     -0.589699000      2.072468000
1        0.538956000      0.081597000      3.680672000
1        0.566530000      1.148645000      2.255465000
7       -1.099432000     -0.105147000      2.358268000
6       -2.034646000      0.950796000      2.716118000
1       -1.770975000      1.878621000      2.201222000
1       -3.046502000      0.660005000      2.428411000
1       -2.012224000      1.135618000      3.797917000
6       -1.535305000     -1.344059000      2.041405000
1       -2.627180000     -1.391366000      1.904588000
8       -0.817573000     -2.342571000      1.906565000
77
Niptbudhbpy_DMF_S_1_C_0  E(UB3LYP) = -3178.364247
28      -0.001620000     -0.142730000     -1.009779000
8        1.456642000     -1.249365000     -1.751149000
8       -1.460859000     -1.271624000     -1.724766000
7        1.320740000      1.400589000     -0.705179000
7       -1.343627000      1.396105000     -0.707072000
6        2.647918000     -1.228601000     -1.208383000
6        3.409776000     -2.432744000     -1.204222000
1        2.953978000     -3.305016000     -1.665533000
6        4.660575000     -2.520431000     -0.620126000
1        5.176288000     -3.476945000     -0.634316000
6        5.262841000     -1.406099000      0.007972000
6        4.548081000     -0.214283000     -0.025128000
1        4.968604000      0.656501000      0.460552000
6        3.273748000     -0.074532000     -0.630258000
6        2.665890000      1.265857000     -0.648802000
6        3.467169000      2.428694000     -0.588298000
1        4.545923000      2.345919000     -0.608437000
6        2.871737000      3.678091000     -0.523258000
1        3.485570000      4.571932000     -0.470403000
6        1.479240000      3.786076000     -0.535488000
1        1.005387000      4.756760000     -0.471879000
6        0.729436000      2.617623000     -0.646796000
6       -0.757873000      2.616822000     -0.677613000
6       -1.515693000      3.785369000     -0.655858000
1       -1.048182000      4.761034000     -0.636701000
6       -2.907654000      3.671004000     -0.682137000
1       -3.525488000      4.563561000     -0.695819000
6       -3.497401000      2.416826000     -0.700132000
1       -4.574945000      2.325913000     -0.744211000
6       -2.689515000      1.257799000     -0.687510000
6       -3.287562000     -0.085982000     -0.631867000
6       -4.564552000     -0.216230000     -0.030846000
1       -4.995673000      0.668196000      0.420247000
6       -5.267966000     -1.413299000      0.037804000
6       -4.650423000     -2.541815000     -0.548964000
6       -3.398404000     -2.461366000     -1.131843000
1       -2.933671000     -3.343834000     -1.563911000
6       -2.649018000     -1.250054000     -1.175752000
6        6.629615000     -1.551279000      0.690707000
6        6.535421000     -2.609355000      1.812395000
1        6.232935000     -3.585857000      1.420237000
1        5.803818000     -2.308043000      2.571113000
6        7.115401000     -0.231955000      1.313098000
1        6.428507000      0.131287000      2.085662000
1        8.092358000     -0.387995000      1.783584000
1        7.230503000      0.555422000      0.559798000
1        7.507602000     -2.731594000      2.305058000
1       -5.156398000     -3.503515000     -0.532773000
6       -6.638392000     -1.549070000      0.715074000
6       -6.543166000     -2.569464000      1.871017000
1       -6.228886000     -3.555248000      1.512875000
1       -5.820220000     -2.237036000      2.625057000
1       -7.517918000     -2.684841000      2.360198000
6       -7.674460000     -2.050585000     -0.315253000
1       -8.657801000     -2.163487000      0.156949000
1       -7.773597000     -1.340846000     -1.144742000
1       -7.390365000     -3.021776000     -0.733254000
6       -7.140652000     -0.214790000      1.290759000
1       -6.462583000      0.179929000      2.055666000
1       -7.257581000      0.546437000      0.511326000
1       -8.119462000     -0.364556000      1.759395000
6        7.677835000     -2.009920000     -0.347290000
1        8.658794000     -2.128615000      0.128459000
1        7.406269000     -2.969930000     -0.798174000
1        7.776237000     -1.273226000     -1.153040000
6        1.455682000      1.149195000      2.602151000
1        1.919570000      0.351345000      2.025778000
1        1.801917000      1.109184000      3.639748000
1        1.729009000      2.118711000      2.173877000
7        0.006204000      0.985786000      2.570893000
6       -0.782555000      1.936476000      3.345158000
1       -0.601239000      2.952493000      2.978430000
1       -1.843767000      1.702631000      3.244326000
1       -0.499357000      1.885037000      4.401314000
6       -0.579276000      0.042580000      1.835532000
1       -1.674620000      0.034928000      1.905727000
8        0.029941000     -0.783903000      1.112927000
90
Niptbudhbpy_F5C6OH_DMF_S_0_C_0  E(RB3LYP) =  -3982.082947
28       0.332208000      0.022990000     -0.050121000
8       -0.848274000     -0.789824000     -1.183157000
8        1.602307000     -0.379225000     -1.347639000
7       -0.973796000      0.680269000      1.126879000
7        1.590653000      0.852356000      1.081538000
6       -2.087551000     -1.111591000     -0.899848000
6       -2.720018000     -2.063475000     -1.743114000
1       -2.143625000     -2.453173000     -2.577040000
6       -4.008104000     -2.501186000     -1.504911000
1       -4.435901000     -3.244884000     -2.171086000
6       -4.762588000     -2.021293000     -0.407287000
6       -4.160121000     -1.062352000      0.394229000
1       -4.699933000     -0.689737000      1.253666000
6       -2.848612000     -0.569922000      0.171163000
6       -2.312617000      0.468123000      1.049881000
6       -3.172394000      1.274341000      1.831362000
1       -4.243617000      1.167168000      1.729330000
6       -2.660447000      2.221702000      2.698286000
1       -3.329148000      2.843184000      3.284858000
6       -1.276682000      2.381561000      2.803367000
1       -0.848758000      3.111057000      3.478508000
6       -0.464149000      1.599684000      1.997330000
6        1.001432000      1.673730000      1.994735000
6        1.745151000      2.482384000      2.843829000
1        1.257667000      3.125553000      3.565378000
6        3.135961000      2.450024000      2.734762000
1        3.748555000      3.089542000      3.361831000
6        3.730401000      1.598880000      1.817371000
1        4.806921000      1.587137000      1.714017000
6        2.942520000      0.767069000      0.994674000
6        3.566792000     -0.170707000      0.053157000
6        4.906063000     -0.581131000      0.260894000
1        5.404913000     -0.248427000      1.160880000
6        5.592258000     -1.409391000     -0.620354000
6        4.894384000     -1.837468000     -1.771515000
6        3.575526000     -1.477948000     -1.993852000
1        3.042394000     -1.831222000     -2.871742000
6        2.874043000     -0.659819000     -1.081273000
6       -6.167727000     -2.576964000     -0.141428000
6       -7.066737000     -2.314936000     -1.369921000
1       -6.669417000     -2.791943000     -2.271652000
1       -7.155029000     -1.240078000     -1.565843000
6       -6.828628000     -1.929405000      1.086167000
1       -6.941459000     -0.846463000      0.963105000
1       -7.827824000     -2.354777000      1.229346000
1       -6.254875000     -2.112457000      2.001462000
1       -8.072992000     -2.714179000     -1.195761000
1        5.386678000     -2.478955000     -2.496315000
6        7.038177000     -1.867417000     -0.385609000
6        7.923831000     -1.382632000     -1.554805000
1        7.581807000     -1.783224000     -2.514501000
1        7.916462000     -0.288631000     -1.621680000
1        8.959883000     -1.708691000     -1.405164000
6        7.083950000     -3.410082000     -0.321740000
1        8.112788000     -3.752303000     -0.159084000
1        6.465396000     -3.784515000      0.502065000
1        6.722569000     -3.863653000     -1.250305000
6        7.621210000     -1.312226000      0.923966000
1        7.644010000     -0.216807000      0.927486000
1        7.050871000     -1.646605000      1.797744000
1        8.650589000     -1.666993000      1.042954000
6       -6.076773000     -4.099642000      0.102934000
1       -7.074141000     -4.516001000      0.288181000
1       -5.650456000     -4.621159000     -0.760209000
1       -5.448398000     -4.316935000      0.974364000
6       -0.405887000      3.709681000     -0.617097000
6        0.428955000      2.949985000     -1.428534000
6       -0.075607000      2.040587000     -2.368008000
6       -1.469756000      1.946442000     -2.471302000
6       -2.314767000      2.694854000     -1.660947000
6       -1.784633000      3.580351000     -0.728682000
9        1.763477000      3.082589000     -1.286786000
9        0.116963000      4.568186000      0.279512000
9       -2.600418000      4.315317000      0.048904000
9       -3.650633000      2.563867000     -1.771136000
9       -2.017173000      1.096968000     -3.358834000
8        0.735902000      1.287978000     -3.139764000
1        1.158697000      0.585081000     -2.550409000
6       -1.584727000     -3.535844000      1.680591000
1       -2.220997000     -3.019981000      2.398981000
1       -1.486655000     -4.588666000      1.975532000
1       -2.042307000     -3.490193000      0.689024000
7       -0.279610000     -2.892263000      1.645876000
6        0.624383000     -3.282094000      0.572887000
1        0.193979000     -3.022112000     -0.398417000
1        1.575073000     -2.757043000      0.684865000
1        0.810243000     -4.362448000      0.608861000
6        0.113980000     -2.052076000      2.625031000
1        1.131700000     -1.662299000      2.464595000
8       -0.558820000     -1.726623000      3.612089000
90
Niptbudbhpy_F5C6OH_DMF_S_1_C_0  E(UB3LYP) =  -3982.07612
28      -0.360521000     -0.485340000     -0.989046000
8        0.761768000     -2.062080000     -1.119674000
8       -1.181997000     -0.617461000      0.874924000
7        1.240436000      0.750386000     -1.401585000
7       -1.318179000      1.322827000     -1.063082000
6        2.033417000     -2.063958000     -0.791090000
6        2.588028000     -3.269338000     -0.277584000
1        1.913099000     -4.113537000     -0.164480000
6        3.919556000     -3.380917000      0.079632000
1        4.272858000     -4.326436000      0.482082000
6        4.813331000     -2.294163000     -0.053368000
6        4.286933000     -1.116759000     -0.569150000
1        4.933437000     -0.254251000     -0.654192000
6        2.931315000     -0.958446000     -0.950490000
6        2.523969000      0.336854000     -1.516723000
6        3.457121000      1.175252000     -2.168730000
1        4.478647000      0.845362000     -2.305387000
6        3.058612000      2.407020000     -2.660396000
1        3.773490000      3.047784000     -3.167066000
6        1.731583000      2.820284000     -2.511333000
1        1.408764000      3.780688000     -2.892185000
6        0.842748000      1.958917000     -1.877907000
6       -0.576022000      2.311651000     -1.607173000
6       -1.103131000      3.587051000     -1.801589000
1       -0.509161000      4.382867000     -2.232079000
6       -2.412855000      3.829417000     -1.382430000
1       -2.849599000      4.814868000     -1.511018000
6       -3.133031000      2.826987000     -0.746087000
1       -4.116166000      3.036025000     -0.343709000
6       -2.555448000      1.552865000     -0.578259000
6       -3.235302000      0.495734000      0.195233000
6       -4.645363000      0.489769000      0.262408000
1       -5.178952000      1.198127000     -0.358575000
6       -5.369816000     -0.385620000      1.069606000
6       -4.624510000     -1.286665000      1.856800000
6       -3.239043000     -1.328647000      1.794166000
1       -2.681747000     -2.055485000      2.378653000
6       -2.507234000     -0.468918000      0.947541000
6        6.274421000     -2.437545000      0.393349000
6        6.317438000     -2.735678000      1.908517000
1        5.779551000     -3.658082000      2.151142000
1        5.861488000     -1.918012000      2.478233000
6        7.093987000     -1.163837000      0.128653000
1        6.701596000     -0.304524000      0.682460000
1        8.128970000     -1.322628000      0.450662000
1        7.111508000     -0.906376000     -0.936401000
1        7.354434000     -2.851444000      2.246333000
1       -5.135448000     -1.983498000      2.514726000
6       -6.903605000     -0.387182000      1.140119000
6       -7.345446000     -0.045842000      2.580643000
1       -6.963897000     -0.775784000      3.302026000
1       -6.981124000      0.944925000      2.875722000
1       -8.439675000     -0.042861000      2.651786000
6       -7.443049000     -1.785427000      0.767205000
1       -8.537657000     -1.796648000      0.830607000
1       -7.159099000     -2.054220000     -0.255772000
1       -7.061509000     -2.559964000      1.439862000
6       -7.531810000      0.641107000      0.185445000
1       -7.224058000      1.664116000      0.428336000
1       -7.266038000      0.441941000     -0.858657000
1       -8.623173000      0.594466000      0.266500000
6        6.937949000     -3.604851000     -0.370090000
1        7.981276000     -3.721526000     -0.053327000
1        6.424914000     -4.554098000     -0.185062000
1        6.928298000     -3.419464000     -1.450494000
6        3.441419000      1.719895000      1.499611000
6        2.633941000      0.723463000      2.033712000
6        1.241510000      0.865709000      2.127152000
6        0.706914000      2.088648000      1.690260000
6        1.503711000      3.088508000      1.147053000
6        2.876855000      2.903603000      1.039401000
9        3.210410000     -0.415082000      2.469097000
9        4.773807000      1.541749000      1.415235000
9        3.653904000      3.866289000      0.504716000
9        0.952206000      4.247914000      0.737031000
9       -0.618581000      2.313562000      1.811273000
8        0.490063000     -0.116078000      2.639014000
1       -0.286516000     -0.330942000      1.981211000
6       -4.696902000     -2.243324000     -2.493294000
1       -4.226476000     -1.328442000     -2.850544000
1       -5.652276000     -2.005610000     -2.018096000
1       -4.879292000     -2.916312000     -3.338918000
7       -3.822359000     -2.888080000     -1.520764000
6       -4.370576000     -4.020373000     -0.784629000
1       -4.658195000     -4.816009000     -1.480430000
1       -3.623959000     -4.406251000     -0.088546000
1       -5.254333000     -3.702884000     -0.223341000
6       -2.571777000     -2.472399000     -1.323223000
1       -2.019077000     -3.029855000     -0.559252000
8       -2.041626000     -1.520555000     -1.941193000
65
Niptbudhbpy_S_1/2_C_-1  E(UB3LYP) =  -2929.90033
28      -0.007760000      0.066723000     -0.632746000
8        1.410822000     -1.204984000     -1.145750000
8       -1.438402000     -1.162562000     -1.250819000
7        1.315519000      1.463079000     -0.116986000
7       -1.327794000      1.468445000     -0.135373000
6        2.641485000     -1.151565000     -0.739745000
6        3.440860000     -2.335868000     -0.850302000
1        2.961187000     -3.205310000     -1.293733000
6        4.744908000     -2.409239000     -0.402671000
1        5.280723000     -3.349778000     -0.504514000
6        5.380621000     -1.296137000      0.198989000
6        4.633761000     -0.127268000      0.279454000
1        5.084316000      0.733719000      0.755255000
6        3.299594000      0.007904000     -0.190761000
6        2.672253000      1.338365000     -0.107459000
6        3.469581000      2.503231000     -0.019191000
1        4.546643000      2.431592000     -0.095620000
6        2.880372000      3.748065000      0.143785000
1        3.496229000      4.639230000      0.218128000
6        1.488844000      3.847007000      0.196345000
1        1.014986000      4.810665000      0.332527000
6        0.736422000      2.684349000      0.038255000
6       -0.747321000      2.688920000      0.015644000
6       -1.499695000      3.857695000      0.127997000
1       -1.025573000      4.823787000      0.244519000
6       -2.890223000      3.762379000      0.052380000
1       -3.503679000      4.657203000      0.096407000
6       -3.481065000      2.515518000     -0.095324000
1       -4.557259000      2.441377000     -0.185901000
6       -2.684365000      1.349992000     -0.154056000
6       -3.310579000      0.019249000     -0.233335000
6       -4.630166000     -0.123714000      0.269908000
1       -5.069900000      0.733670000      0.763235000
6       -5.371884000     -1.297539000      0.200173000
6       -4.746310000     -2.399579000     -0.430769000
6       -3.455387000     -2.314883000     -0.916088000
1       -2.985046000     -3.177825000     -1.381781000
6       -2.659267000     -1.128332000     -0.812985000
6        6.815272000     -1.422474000      0.730135000
6        6.870124000     -2.514802000      1.821440000
1        6.551752000     -3.487774000      1.432947000
1        6.216667000     -2.257042000      2.663078000
6        7.332601000     -0.108912000      1.339429000
1        6.724388000      0.212003000      2.192459000
1        8.358511000     -0.250461000      1.697192000
1        7.345271000      0.703386000      0.604063000
1        7.892267000     -2.624375000      2.204290000
1       -5.279092000     -3.342608000     -0.525800000
6       -6.788227000     -1.439870000      0.774646000
6       -6.800429000     -2.543180000      1.856210000
1       -6.487952000     -3.509930000      1.447904000
1       -6.121991000     -2.288965000      2.678957000
1       -7.808936000     -2.663915000      2.270607000
6       -7.767372000     -1.834358000     -0.353595000
1       -8.782857000     -1.951710000      0.044252000
1       -7.793654000     -1.064137000     -1.133245000
1       -7.481075000     -2.780906000     -0.823602000
6       -7.294982000     -0.136297000      1.413583000
1       -6.661960000      0.180317000      2.250010000
1       -7.336816000      0.683314000      0.687485000
1       -8.307916000     -0.288802000      1.802509000
6        7.760871000     -1.821175000     -0.425069000
1        8.789590000     -1.925724000     -0.058992000
1        7.467937000     -2.775155000     -0.875536000
1        7.755308000     -1.059290000     -1.213289000
65
Niptbudhbpy_S_3/2_C_-1  E(UB3LYP) =  -2929.881187
28      -0.000003000      0.037932000     -0.000043000
8       -1.194157000     -1.101356000     -0.961990000
8        1.194184000     -1.101509000      0.961588000
7       -1.319285000      1.527849000     -0.059805000
7        1.319078000      1.527785000      0.059872000
6       -2.490303000     -1.102713000     -0.702570000
6       -3.197102000     -2.325720000     -0.846016000
1       -2.631081000     -3.190331000     -1.182987000
6       -4.545674000     -2.441536000     -0.547531000
1       -5.023021000     -3.411236000     -0.660745000
6       -5.292459000     -1.337055000     -0.085660000
6       -4.612393000     -0.125836000      0.021872000
1       -5.148137000      0.742301000      0.382913000
6       -3.243746000      0.041161000     -0.292963000
6       -2.659361000      1.401103000     -0.234258000
6       -3.466520000      2.537868000     -0.376758000
1       -4.527134000      2.439008000     -0.566569000
6       -2.876769000      3.821594000     -0.301920000
1       -3.499778000      4.707156000     -0.392823000
6       -1.513821000      3.947967000     -0.137489000
1       -1.053756000      4.928821000     -0.096628000
6       -0.712799000      2.779320000     -0.047219000
6        0.712635000      2.779301000      0.047631000
6        1.513672000      3.947910000      0.138081000
1        1.053561000      4.928761000      0.097660000
6        2.876668000      3.821512000      0.302068000
1        3.499715000      4.707038000      0.393053000
6        3.466431000      2.537751000      0.376373000
1        4.527087000      2.438822000      0.565909000
6        2.659223000      1.401001000      0.233941000
6        3.243664000      0.041104000      0.292576000
6        4.612319000     -0.125878000     -0.022352000
1        5.147879000      0.742207000     -0.383807000
6        5.292544000     -1.336931000      0.085727000
6        4.545983000     -2.441266000      0.548388000
6        3.197416000     -2.325515000      0.846854000
1        2.631513000     -3.189996000      1.184353000
6        2.490398000     -1.102717000      0.702573000
6       -6.774705000     -1.504696000      0.277852000
6       -7.555196000     -2.007313000     -0.956964000
1       -7.172470000     -2.969509000     -1.312423000
1       -7.483686000     -1.288926000     -1.781876000
6       -7.414603000     -0.187332000      0.746175000
1       -7.372334000      0.584079000     -0.030792000
1       -8.469196000     -0.359345000      0.988132000
1       -6.926730000      0.205749000      1.644999000
1       -8.615666000     -2.139001000     -0.710138000
1        5.023524000     -3.410803000      0.662173000
6        6.774741000     -1.504596000     -0.277990000
6        6.912873000     -2.541093000     -1.415222000
1        6.513392000     -3.517127000     -1.120988000
1        6.373791000     -2.210808000     -2.310724000
1        7.967864000     -2.676857000     -1.682762000
6        7.555601000     -2.006409000      0.956925000
1        8.616038000     -2.138017000      0.709922000
1        7.484139000     -1.287599000      1.781473000
1        7.173156000     -2.968493000      1.312983000
6        7.414354000     -0.187408000     -0.747180000
1        6.926280000      0.205069000     -1.646156000
1        7.372057000      0.584444000      0.029350000
1        8.468939000     -0.359382000     -0.989193000
6       -6.912948000     -2.540565000      1.415637000
1       -7.967984000     -2.676368000      1.682975000
1       -6.513211000     -3.516701000      1.122088000
1       -6.374165000     -2.209655000      2.311090000
78
Niptbudhbpy_F5C6OH_S_1/2_C_-1  E(UB3LYP) =  -3733.61387  -3178.467812
28      -0.497710000      0.821150000     -0.867220000
8        0.982665000     -0.022729000     -1.800376000
8       -1.797068000     -0.708840000     -1.355864000
7        0.649839000      2.251410000     -0.138815000
7       -1.979319000      1.945227000     -0.211288000
6        2.228984000      0.099160000     -1.453066000
6        3.165202000     -0.827461000     -2.013345000
1        2.766450000     -1.546461000     -2.724167000
6        4.495670000     -0.863173000     -1.653417000
1        5.140914000     -1.612777000     -2.104254000
6        5.019374000      0.032782000     -0.689491000
6        4.138751000      0.975462000     -0.178488000
1        4.512731000      1.666596000      0.563950000
6        2.771231000      1.086513000     -0.551762000
6        2.004919000      2.234947000     -0.038800000
6        2.653333000      3.362540000      0.523365000
1        3.732722000      3.407284000      0.571045000
6        1.916270000      4.440666000      0.987808000
1        2.422244000      5.297132000      1.423027000
6        0.522815000      4.429686000      0.875270000
1       -0.068409000      5.263417000      1.233317000
6       -0.072693000      3.317730000      0.288220000
6       -1.535963000      3.199256000      0.078207000
6       -2.394737000      4.296252000      0.125267000
1       -2.018415000      5.288149000      0.343359000
6       -3.742062000      4.099175000     -0.175363000
1       -4.427431000      4.940352000     -0.205635000
6       -4.197997000      2.813134000     -0.440151000
1       -5.240671000      2.654283000     -0.683704000
6       -3.306330000      1.724110000     -0.398771000
6       -3.822530000      0.334941000     -0.493995000
6       -5.156649000      0.111402000     -0.070084000
1       -5.703165000      0.957845000      0.321083000
6       -5.782644000     -1.132087000     -0.085613000
6       -5.021880000     -2.220074000     -0.553717000
6       -3.708946000     -2.048703000     -0.965152000
1       -3.131977000     -2.897413000     -1.317359000
6       -3.083108000     -0.788265000     -0.932758000
6        6.497375000     -0.048956000     -0.282335000
6        6.817774000     -1.454441000      0.271748000
1        6.604950000     -2.236753000     -0.463533000
1        6.227301000     -1.664057000      1.169797000
6        6.865563000      0.983754000      0.795646000
1        6.279310000      0.841300000      1.710372000
1        7.924129000      0.877544000      1.057733000
1        6.711299000      2.011013000      0.447025000
1        7.879801000     -1.524123000      0.537145000
1       -5.454188000     -3.215422000     -0.592351000
6       -7.226491000     -1.347692000      0.388868000
6       -7.235673000     -2.346903000      1.566658000
1       -6.815616000     -3.315493000      1.277145000
1       -6.650022000     -1.961421000      2.409145000
1       -8.262240000     -2.515469000      1.913108000
6       -8.063214000     -1.927289000     -0.773089000
1       -9.097449000     -2.093180000     -0.448985000
1       -8.078837000     -1.237073000     -1.624440000
1       -7.663012000     -2.885116000     -1.120655000
6       -7.890853000     -0.042711000      0.856900000
1       -7.361495000      0.402756000      1.706444000
1       -7.937805000      0.701098000      0.053716000
1       -8.917094000     -0.252175000      1.177425000
6        7.380976000      0.211421000     -1.523215000
1        8.443485000      0.151449000     -1.257139000
1        7.190961000     -0.523505000     -2.312466000
1        7.188150000      1.208471000     -1.936142000
6        2.771182000     -2.698028000      0.782878000
6        1.685863000     -3.016545000     -0.019040000
6        0.399581000     -2.446567000      0.144200000
6        0.307719000     -1.545982000      1.238433000
6        1.392798000     -1.197205000      2.027633000
6        2.641583000     -1.768055000      1.806978000
9        1.883234000     -3.900815000     -1.033162000
9        3.969040000     -3.285424000      0.560398000
9        3.703306000     -1.430294000      2.580087000
9        1.238732000     -0.304206000      3.035235000
9       -0.904401000     -1.012421000      1.551269000
8       -0.598187000     -2.736346000     -0.636811000
1       -1.274011000     -1.611913000     -1.089748000
78
Niptbudbhpy_F5C6OH_S_3/2_C_-1  E(UB3LYP) =  -3733.586417
28       0.817422000      1.139424000     -0.510780000
8       -0.581590000      0.400151000     -1.549540000
8        1.537165000     -0.230176000      0.699823000
7       -0.173031000      2.799400000     -0.143413000
7        2.388143000      2.246532000     -0.038732000
6       -1.849366000      0.602931000     -1.228859000
6       -2.794941000     -0.383086000     -1.608985000
1       -2.425842000     -1.232265000     -2.175143000
6       -4.130376000     -0.304679000     -1.252195000
1       -4.796875000     -1.109502000     -1.549495000
6       -4.624334000      0.780513000     -0.497007000
6       -3.713882000      1.784798000     -0.177933000
1       -4.055005000      2.638040000      0.393939000
6       -2.347388000      1.755270000     -0.543559000
6       -1.515695000      2.950200000     -0.268251000
6       -2.089978000      4.224260000     -0.169287000
1       -3.153968000      4.359494000     -0.312022000
6       -1.259307000      5.343341000      0.076153000
1       -1.701349000      6.332336000      0.159299000
6        0.106604000      5.185270000      0.190569000
1        0.748440000      6.041119000      0.367768000
6        0.667485000      3.889374000      0.063186000
6        2.061959000      3.584631000      0.136518000
6        3.095133000      4.520335000      0.404985000
1        2.866657000      5.577528000      0.484881000
6        4.383786000      4.065548000      0.593598000
1        5.181837000      4.768254000      0.816471000
6        4.664463000      2.677006000      0.544625000
1        5.653271000      2.310451000      0.788620000
6        3.635702000      1.788227000      0.218547000
6        3.852664000      0.321441000      0.198902000
6        5.147993000     -0.180791000     -0.050965000
1        5.911984000      0.534481000     -0.328039000
6        5.480454000     -1.532542000      0.032420000
6        4.446456000     -2.416275000      0.398799000
6        3.152880000     -1.965109000      0.625044000
1        2.368855000     -2.668622000      0.885330000
6        2.811435000     -0.600446000      0.507405000
6       -6.099950000      0.819460000     -0.076705000
6       -6.993495000      0.821763000     -1.336990000
1       -6.825647000     -0.069075000     -1.951032000
1       -6.791128000      1.703231000     -1.956486000
6       -6.438066000      2.066969000      0.755771000
1       -6.261199000      2.991640000      0.195286000
1       -7.497443000      2.044192000      1.034096000
1       -5.851099000      2.109738000      1.680022000
1       -8.052885000      0.839519000     -1.053641000
1        4.647592000     -3.479755000      0.492191000
6        6.889652000     -2.070369000     -0.253625000
6        6.827523000     -3.079718000     -1.421300000
1        6.170965000     -3.924487000     -1.189009000
1        6.451511000     -2.599197000     -2.331954000
1        7.826672000     -3.478825000     -1.633586000
6        7.432020000     -2.786037000      1.003298000
1        8.436851000     -3.181311000      0.811904000
1        7.493670000     -2.092824000      1.850176000
1        6.792660000     -3.624395000      1.298014000
6        7.875012000     -0.953149000     -0.633896000
1        7.560598000     -0.423835000     -1.540178000
1        7.986900000     -0.217736000      0.170514000
1        8.861815000     -1.387742000     -0.827477000
6       -6.427272000     -0.430328000      0.768973000
1       -7.478721000     -0.414552000      1.080798000
1       -6.258675000     -1.352356000      0.205000000
1       -5.804130000     -0.465190000      1.669478000
6       -3.468164000     -3.057714000      1.014378000
6       -2.516035000     -2.278926000      1.656293000
6       -1.215720000     -2.108909000      1.149806000
6       -0.933168000     -2.776976000     -0.052618000
6       -1.883973000     -3.547318000     -0.709706000
6       -3.159174000     -3.694255000     -0.181696000
9       -2.855842000     -1.666931000      2.813178000
9       -4.696263000     -3.201056000      1.549819000
9       -4.087935000     -4.433879000     -0.823898000
9       -1.569470000     -4.147620000     -1.875978000
9        0.297988000     -2.679036000     -0.597087000
8       -0.342921000     -1.377205000      1.836514000
1        0.476915000     -1.027475000      1.298304000
77
Niptbudhbpy_DMF_S_1/2_C_-1  E(UB3LYP) =  -3178.467812
28       0.319616000      0.092375000      0.042436000
8       -0.926630000     -1.150377000      0.597844000
8        1.559431000     -1.039341000      0.828772000
7       -0.962419000      1.277711000     -0.658038000
7        1.609170000      1.369518000     -0.453330000
6       -2.167124000     -1.245436000      0.193198000
6       -2.869735000     -2.438739000      0.526039000
1       -2.334591000     -3.183185000      1.109457000
6       -4.173564000     -2.661478000      0.123611000
1       -4.654237000     -3.595021000      0.403752000
6       -4.874066000     -1.711572000     -0.655147000
6       -4.198873000     -0.534810000     -0.958662000
1       -4.705316000      0.206963000     -1.559898000
6       -2.877507000     -0.249228000     -0.535111000
6       -2.303311000      1.081972000     -0.794728000
6       -3.135301000      2.156947000     -1.150192000
1       -4.206353000      2.023245000     -1.197621000
6       -2.583567000      3.429779000     -1.404077000
1       -3.235240000      4.257746000     -1.668873000
6       -1.222399000      3.616714000     -1.311727000
1       -0.777748000      4.584474000     -1.512630000
6       -0.399212000      2.524379000     -0.940266000
6        1.012095000      2.575356000     -0.827233000
6        1.807759000      3.722046000     -1.076480000
1        1.335611000      4.656100000     -1.358230000
6        3.175559000      3.632134000     -0.945852000
1        3.801858000      4.504078000     -1.112253000
6        3.767823000      2.399006000     -0.597074000
1        4.840201000      2.335910000     -0.476455000
6        2.966071000      1.267396000     -0.379150000
6        3.580339000     -0.035689000     -0.067026000
6        4.948666000     -0.253130000     -0.362596000
1        5.479769000      0.529946000     -0.886040000
6        5.633908000     -1.419884000     -0.040130000
6        4.895113000     -2.425959000      0.623817000
6        3.549868000     -2.265539000      0.903802000
1        2.988868000     -3.054514000      1.397736000
6        2.839123000     -1.084835000      0.547667000
6       -6.308108000     -2.002568000     -1.118769000
6       -6.324047000     -3.281304000     -1.985212000
1       -5.951815000     -4.148487000     -1.430063000
1       -5.697548000     -3.155745000     -2.875957000
6       -6.899450000     -0.851486000     -1.949040000
1       -6.318164000     -0.664904000     -2.858849000
1       -7.920556000     -1.107031000     -2.252931000
1       -6.945923000      0.081248000     -1.375913000
1       -7.345287000     -3.507173000     -2.315428000
1        5.379752000     -3.355955000      0.908992000
6        7.113314000     -1.648375000     -0.380812000
6        7.246607000     -2.880379000     -1.303393000
1        6.852053000     -3.784136000     -0.827608000
1        6.700041000     -2.725592000     -2.240932000
1        8.300012000     -3.062562000     -1.548665000
6        7.908491000     -1.905471000      0.918597000
1        8.967165000     -2.078657000      0.690275000
1        7.841567000     -1.043993000      1.593151000
1        7.533796000     -2.783943000      1.453968000
6        7.742079000     -0.441564000     -1.096839000
1        7.242318000     -0.226191000     -2.047811000
1        7.705792000      0.462618000     -0.478980000
1        8.794568000     -0.653892000     -1.314879000
6       -7.212035000     -2.219978000      0.115314000
1       -8.240926000     -2.435655000     -0.197437000
1       -6.865151000     -3.059529000      0.726520000
1       -7.228243000     -1.324849000      0.747954000
6       -2.162034000      0.049666000      3.599796000
1       -1.079975000      0.120022000      3.704923000
1       -2.419767000     -0.903479000      3.129378000
1       -2.627839000      0.093224000      4.593139000
7       -2.631389000      1.142415000      2.764164000
6       -4.030379000      1.113918000      2.365998000
1       -4.680575000      1.199425000      3.246193000
1       -4.238728000      1.945064000      1.689506000
1       -4.256609000      0.176619000      1.850544000
6       -1.837982000      2.196350000      2.481337000
1       -2.326782000      2.932034000      1.822460000
8       -0.684238000      2.362512000      2.897605000
77
Niptbudhbpy_DMF_S_3/2_C_-1    E(UB3LYP) =  -3178.450455
28       0.162520000     -0.048841000      0.483031000
8       -1.290139000     -1.099045000      1.360086000
8        1.602097000     -1.146046000      1.253202000
7       -1.193363000      0.911999000     -0.695806000
7        1.474537000      1.033096000     -0.624448000
6       -2.467667000     -1.321111000      0.835927000
6       -3.202500000     -2.451772000      1.304685000
1       -2.730222000     -3.056167000      2.075541000
6       -4.448631000     -2.796609000      0.810492000
1       -4.941476000     -3.680380000      1.208110000
6       -5.071991000     -2.036528000     -0.203387000
6       -4.377985000     -0.914616000     -0.649478000
1       -4.814355000     -0.315914000     -1.438420000
6       -3.113198000     -0.509508000     -0.157249000
6       -2.538697000      0.751280000     -0.688323000
6       -3.379529000      1.764837000     -1.175902000
1       -4.455015000      1.666254000     -1.111964000
6       -2.806532000      2.937209000     -1.720867000
1       -3.450516000      3.728278000     -2.096042000
6       -1.436707000      3.080498000     -1.767716000
1       -0.995322000      3.976916000     -2.187560000
6       -0.609359000      2.051888000     -1.239796000
6        0.819520000      2.118889000     -1.195492000
6        1.575767000      3.222980000     -1.674433000
1        1.079041000      4.075893000     -2.122228000
6        2.947801000      3.208527000     -1.539402000
1        3.537190000      4.058612000     -1.873235000
6        3.594359000      2.090846000     -0.966174000
1        4.668846000      2.095820000     -0.842916000
6        2.825529000      0.991851000     -0.541746000
6        3.484104000     -0.233266000     -0.021402000
6        4.826904000     -0.471951000     -0.408717000
1        5.270283000      0.224055000     -1.107854000
6        5.593506000     -1.550231000      0.023873000
6        4.963762000     -2.452233000      0.909339000
6        3.647566000     -2.274456000      1.295934000
1        3.170730000     -2.984963000      1.966842000
6        2.843216000     -1.186734000      0.839935000
6       -6.436613000     -2.463551000     -0.762546000
6       -6.329663000     -3.881218000     -1.367211000
1       -6.011175000     -4.614391000     -0.618950000
1       -5.604349000     -3.900259000     -2.188975000
6       -6.944181000     -1.511493000     -1.858201000
1       -6.263031000     -1.477771000     -2.715774000
1       -7.918833000     -1.856866000     -2.220622000
1       -7.071125000     -0.489921000     -1.482831000
1       -7.300780000     -4.204463000     -1.761905000
1        5.508414000     -3.313047000      1.289205000
6        7.042864000     -1.788789000     -0.422846000
6        7.146385000     -3.152569000     -1.141415000
1        6.842262000     -3.976051000     -0.486981000
1        6.505745000     -3.173458000     -2.030766000
1        8.178943000     -3.340997000     -1.460185000
6        7.968734000     -1.802813000      0.814071000
1        9.008094000     -1.981652000      0.512479000
1        7.927308000     -0.843076000      1.342241000
1        7.685532000     -2.589641000      1.520897000
6        7.545850000     -0.699816000     -1.384961000
1        6.949705000     -0.660880000     -2.303458000
1        7.525186000      0.293164000     -0.922181000
1        8.582131000     -0.913338000     -1.669725000
6       -7.478384000     -2.483510000      0.378310000
1       -8.458047000     -2.797511000     -0.002388000
1       -7.190537000     -3.177934000      1.174393000
1       -7.588606000     -1.487222000      0.822319000
6       -0.678818000      4.384365000      1.685897000
1        0.302453000      3.974627000      1.450453000
1       -0.605235000      5.039500000      2.561484000
1       -1.046211000      4.969325000      0.837103000
7       -1.602234000      3.289160000      1.952627000
6       -3.009233000      3.629575000      2.114353000
1       -3.377858000      4.125208000      1.210264000
1       -3.589482000      2.721041000      2.285583000
1       -3.138663000      4.305569000      2.966854000
6       -1.181158000      2.024493000      2.032622000
1       -1.979824000      1.290540000      2.190601000
8        0.012484000      1.666601000      1.927970000
65
Niptbudhbpy_S_0_C_-2  E(RB3LYP) =  -2929.971535
28      -0.006651000      0.287100000     -0.654948000
8        1.259875000     -0.979361000     -1.191227000
8       -1.282333000     -0.939912000     -1.266325000
7        1.282765000      1.555714000     -0.159283000
7       -1.293086000      1.563606000     -0.178314000
6        2.497631000     -1.035181000     -0.763120000
6        3.190046000     -2.271479000     -0.909125000
1        2.651064000     -3.089359000     -1.381101000
6        4.487914000     -2.451312000     -0.460193000
1        4.956179000     -3.423619000     -0.591012000
6        5.192378000     -1.406945000      0.177808000
6        4.526515000     -0.188498000      0.297353000
1        5.029435000      0.629457000      0.795199000
6        3.214786000      0.049394000     -0.176986000
6        2.636194000      1.411728000     -0.074297000
6        3.474423000      2.517159000      0.102527000
1        4.549187000      2.398033000      0.101170000
6        2.901693000      3.828473000      0.242374000
1        3.556235000      4.688489000      0.367400000
6        1.546050000      3.989044000      0.228501000
1        1.099952000      4.971883000      0.350976000
6        0.684753000      2.845680000      0.048905000
6       -0.692550000      2.850178000      0.035834000
6       -1.552606000      3.997138000      0.198747000
1       -1.105443000      4.979732000      0.319416000
6       -2.909094000      3.840574000      0.200852000
1       -3.561850000      4.703552000      0.314178000
6       -3.484819000      2.530010000      0.062620000
1       -4.559831000      2.410813000      0.057022000
6       -2.647128000      1.423495000     -0.105418000
6       -3.224849000      0.061538000     -0.207898000
6       -4.524782000     -0.185598000      0.291120000
1       -5.020118000      0.626406000      0.806683000
6       -5.185746000     -1.407634000      0.174150000
6       -4.489720000     -2.440444000     -0.490888000
6       -3.202087000     -2.249720000     -0.966079000
1       -2.669582000     -3.060424000     -1.457430000
6       -2.512796000     -1.012599000     -0.818344000
6        6.613533000     -1.645884000      0.708292000
6        6.591389000     -2.776206000      1.761298000
1        6.214339000     -3.712984000      1.338025000
1        5.949988000     -2.506221000      2.608357000
6        7.212666000     -0.390959000      1.364788000
1        6.621425000     -0.059748000      2.225680000
1        8.224823000     -0.612346000      1.721490000
1        7.283323000      0.443537000      0.658253000
1        7.601919000     -2.963688000      2.144913000
1       -4.955318000     -3.414155000     -0.620996000
6       -6.591083000     -1.662824000      0.738345000
6       -6.532069000     -2.801407000      1.781153000
1       -6.158898000     -3.731592000      1.340257000
1       -5.870596000     -2.532992000      2.613140000
1       -7.530542000     -3.000222000      2.189855000
6       -7.541212000     -2.080741000     -0.405957000
1       -8.547503000     -2.277288000     -0.015912000
1       -7.616576000     -1.287391000     -1.158736000
1       -7.193200000     -2.989754000     -0.907315000
6       -7.183146000     -0.418440000      1.420752000
1       -6.572753000     -0.089939000      2.269211000
1       -7.278212000      0.421463000      0.723557000
1       -8.184118000     -0.651026000      1.801104000
6        7.537079000     -2.065384000     -0.457043000
1        8.554854000     -2.250381000     -0.091948000
1        7.183739000     -2.981326000     -0.941786000
1        7.586041000     -1.277711000     -1.217922000
65
Niptbudhbpy_S_1_C_-2  E(UB3LYP) =  -2929.976772
28      -0.007102000      0.072356000     -0.636937000
8        1.421312000     -1.206604000     -1.181834000
8       -1.452849000     -1.154664000     -1.292641000
7        1.325117000      1.449229000     -0.107855000
7       -1.333924000      1.458180000     -0.129671000
6        2.648357000     -1.154770000     -0.761717000
6        3.447242000     -2.340996000     -0.858603000
1        2.970618000     -3.211007000     -1.305459000
6        4.748653000     -2.419506000     -0.395895000
1        5.281992000     -3.362747000     -0.490035000
6        5.379217000     -1.308092000      0.208053000
6        4.629671000     -0.135564000      0.276080000
1        5.074900000      0.729886000      0.749423000
6        3.304265000      0.004912000     -0.207238000
6        2.677748000      1.348044000     -0.130152000
6        3.488159000      2.502908000     -0.071083000
1        4.563671000      2.429135000     -0.165690000
6        2.882186000      3.767587000      0.097593000
1        3.500648000      4.659727000      0.162193000
6        1.508240000      3.868805000      0.174847000
1        1.039637000      4.837531000      0.308984000
6        0.712871000      2.694322000      0.045280000
6       -0.716882000      2.698316000      0.039595000
6       -1.508441000      3.874724000      0.176555000
1       -1.036416000      4.840437000      0.320209000
6       -2.882855000      3.779489000      0.099962000
1       -3.497735000      4.673372000      0.173719000
6       -3.493666000      2.518024000     -0.078611000
1       -4.569808000      2.446113000     -0.170059000
6       -2.686636000      1.362816000     -0.152950000
6       -3.315648000      0.022257000     -0.245235000
6       -4.626520000     -0.130771000      0.270107000
1       -5.059828000      0.724347000      0.773089000
6       -5.373890000     -1.305085000      0.197723000
6       -4.756834000     -2.399619000     -0.448965000
6       -3.468814000     -2.306824000     -0.947067000
1       -3.003088000     -3.165639000     -1.426031000
6       -2.670094000     -1.121285000     -0.843086000
6        6.809145000     -1.432120000      0.753569000
6        6.857473000     -2.523824000      1.845960000
1        6.545091000     -3.497668000      1.454663000
1        6.195003000     -2.267830000      2.681133000
6        7.318789000     -0.117718000      1.367965000
1        6.700886000      0.202924000      2.214070000
1        8.341265000     -0.257452000      1.736688000
1        7.337798000      0.694592000      0.632813000
1        7.876123000     -2.631229000      2.239248000
1       -5.289544000     -3.342720000     -0.548378000
6       -6.785335000     -1.448544000      0.785091000
6       -6.792875000     -2.562615000      1.855774000
1       -6.488387000     -3.526398000      1.434490000
1       -6.104968000     -2.320027000      2.674215000
1       -7.797693000     -2.683893000      2.279483000
6       -7.778805000     -1.828201000     -0.335883000
1       -8.790738000     -1.947526000      0.070983000
1       -7.811452000     -1.049724000     -1.107123000
1       -7.499635000     -2.770172000     -0.819316000
6       -7.281711000     -0.150050000      1.442704000
1       -6.639066000      0.156020000      2.275682000
1       -7.327548000      0.677441000      0.725877000
1       -8.291429000     -0.302917000      1.840285000
6        7.768341000     -1.829542000     -0.390941000
1        8.793691000     -1.934175000     -0.014822000
1        7.479955000     -2.783177000     -0.845233000
1        7.770742000     -1.067391000     -1.178997000
78
Niptbudhbpy_F5C6OH_S_0_C_-2  E(RB3LYP) =  -3733.682857
28       0.645934000      0.537400000     -0.621747000
8        1.780433000     -1.032016000     -0.324016000
8       -0.606021000     -0.632426000     -1.430100000
7        2.011649000      1.755448000     -0.129829000
7       -0.563444000      1.972136000     -0.436600000
6        3.111625000     -1.017388000     -0.334393000
6        3.782416000     -2.240647000     -0.567856000
1        3.174138000     -3.130915000     -0.705728000
6        5.165720000     -2.315699000     -0.642768000
1        5.628420000     -3.280066000     -0.833864000
6        5.961688000     -1.161132000     -0.507219000
6        5.294059000      0.037803000     -0.256885000
1        5.875075000      0.945292000     -0.167730000
6        3.889771000      0.150712000     -0.124075000
6        3.300974000      1.466889000      0.253119000
6        4.087837000      2.401845000      0.915502000
1        5.100447000      2.155688000      1.206470000
6        3.579931000      3.722267000      1.169620000
1        4.210531000      4.458049000      1.662323000
6        2.296904000      4.029518000      0.811086000
1        1.879935000      5.008687000      1.028982000
6        1.459827000      3.037898000      0.204085000
6        0.113233000      3.188051000     -0.099932000
6       -0.611852000      4.425973000     -0.119905000
1       -0.089737000      5.348684000      0.116054000
6       -1.930335000      4.439938000     -0.480897000
1       -2.482506000      5.375879000     -0.521227000
6       -2.587589000      3.214555000     -0.830821000
1       -3.632699000      3.236196000     -1.106925000
6       -1.889474000      2.007791000     -0.790824000
6       -2.592554000      0.728049000     -1.072221000
6       -4.007100000      0.694285000     -1.016397000
1       -4.512484000      1.588431000     -0.680135000
6       -4.782327000     -0.414216000     -1.347923000
6       -4.085695000     -1.572383000     -1.755892000
6       -2.702735000     -1.600481000     -1.780761000
1       -2.173868000     -2.507026000     -2.063573000
6       -1.907202000     -0.476891000     -1.415106000
6        7.488202000     -1.257700000     -0.646251000
6        8.040828000     -2.223620000      0.425332000
1        7.614825000     -3.226886000      0.322200000
1        7.809958000     -1.860124000      1.433419000
6        8.180894000      0.103433000     -0.467922000
1        7.987524000      0.532102000      0.521642000
1        9.264399000     -0.022205000     -0.571006000
1        7.856358000      0.827730000     -1.223215000
1        9.130445000     -2.310642000      0.335174000
1       -4.633226000     -2.469731000     -2.032684000
6       -6.317902000     -0.407818000     -1.306036000
6       -6.829957000     -1.511913000     -0.355197000
1       -6.479514000     -2.502657000     -0.661409000
1       -6.488266000     -1.333410000      0.669540000
1       -7.926803000     -1.530711000     -0.350801000
6       -6.866026000     -0.679096000     -2.725362000
1       -7.963075000     -0.680410000     -2.719723000
1       -6.529178000      0.093089000     -3.426794000
1       -6.531507000     -1.649802000     -3.106079000
6       -6.884997000      0.937250000     -0.822515000
1       -6.546605000      1.179752000      0.190978000
1       -6.599117000      1.762281000     -1.484373000
1       -7.979563000      0.888058000     -0.806021000
6        7.847058000     -1.802033000     -2.046736000
1        8.935290000     -1.881285000     -2.158526000
1        7.419428000     -2.795868000     -2.214444000
1        7.471386000     -1.135322000     -2.831581000
6       -3.103149000     -2.092516000      1.577925000
6       -1.864403000     -2.640443000      1.270188000
6       -0.661422000     -1.959918000      1.505396000
6       -0.778023000     -0.689490000      2.094763000
6       -2.011184000     -0.114385000      2.370161000
6       -3.184268000     -0.814698000      2.114620000
9       -1.830048000     -3.869772000      0.707430000
9       -4.227151000     -2.799161000      1.345887000
9       -4.382792000     -0.262187000      2.396056000
9       -2.075045000      1.121931000      2.906872000
9        0.337470000     -0.008025000      2.438332000
8        0.511719000     -2.526056000      1.208793000
1        1.078821000     -1.906994000      0.576960000
78
Niptbudhbpy_F5C6OH_S_1_C_-2  E(UB3LYP) =  -3733.690988
28       0.595461000      0.439551000     -0.651491000
8        1.842649000     -1.134038000     -0.277693000
8       -0.746985000     -0.732069000     -1.466460000
7        1.985679000      1.710488000     -0.076899000
7       -0.645855000      1.957083000     -0.480755000
6        3.165810000     -1.060814000     -0.281447000
6        3.902549000     -2.260719000     -0.450491000
1        3.337138000     -3.186393000     -0.525637000
6        5.284899000     -2.275939000     -0.556332000
1        5.789356000     -3.227431000     -0.702149000
6        6.026706000     -1.078629000     -0.509757000
6        5.305054000      0.096398000     -0.305089000
1        5.845869000      1.032184000     -0.278859000
6        3.898672000      0.156708000     -0.144214000
6        3.292518000      1.476518000      0.196716000
6        4.093999000      2.465170000      0.801983000
1        5.112387000      2.250241000      1.096708000
6        3.550103000      3.747706000      1.043870000
1        4.168837000      4.522962000      1.489017000
6        2.234879000      4.006025000      0.723882000
1        1.810869000      4.986558000      0.910103000
6        1.425231000      2.963351000      0.189106000
6        0.028516000      3.108980000     -0.082054000
6       -0.676243000      4.340390000      0.035989000
1       -0.163103000      5.242007000      0.351225000
6       -2.017883000      4.378843000     -0.286474000
1       -2.564493000      5.317591000     -0.235025000
6       -2.686565000      3.203665000     -0.686796000
1       -3.728866000      3.257798000     -0.968922000
6       -1.976538000      1.980103000     -0.737875000
6       -2.681463000      0.714912000     -1.067497000
6       -4.098828000      0.709403000     -0.986582000
1       -4.575674000      1.601623000     -0.606714000
6       -4.914836000     -0.363713000     -1.329313000
6       -4.260136000     -1.526420000     -1.796390000
6       -2.881978000     -1.589223000     -1.855188000
1       -2.386334000     -2.500880000     -2.180847000
6       -2.026295000     -0.512096000     -1.453856000
6        7.552361000     -1.107880000     -0.683087000
6        8.179585000     -1.979703000      0.427515000
1        7.803986000     -3.007545000      0.393805000
1        7.953807000     -1.569318000      1.418635000
6        8.179002000      0.294005000     -0.602428000
1        7.990129000      0.769296000      0.366530000
1        9.264515000      0.216765000     -0.729694000
1        7.798206000      0.956459000     -1.387664000
1        9.269918000     -2.017037000      0.313987000
1       -4.839499000     -2.398184000     -2.091326000
6       -6.446454000     -0.325636000     -1.225244000
6       -6.936897000     -1.434785000     -0.268079000
1       -6.619657000     -2.426792000     -0.605556000
1       -6.542798000     -1.278965000      0.741998000
1       -8.032584000     -1.434154000     -0.210711000
6       -7.063594000     -0.563805000     -2.621832000
1       -8.159231000     -0.546874000     -2.566725000
1       -6.745379000      0.214326000     -3.325498000
1       -6.764208000     -1.533322000     -3.033416000
6       -6.965195000      1.022259000     -0.697003000
1       -6.583689000      1.239013000      0.306953000
1       -6.685534000      1.852844000     -1.354751000
1       -8.059284000      0.997059000     -0.639487000
6        7.905634000     -1.715826000     -2.058567000
1        8.993589000     -1.749448000     -2.194145000
1        7.523577000     -2.737081000     -2.157464000
1        7.479399000     -1.115277000     -2.870571000
6       -3.007451000     -2.082383000      1.542017000
6       -1.793993000     -2.676392000      1.220935000
6       -0.557526000     -2.052659000      1.456237000
6       -0.624947000     -0.781856000      2.059869000
6       -1.832538000     -0.161618000      2.349890000
6       -3.035540000     -0.808643000      2.093769000
9       -1.816426000     -3.900049000      0.639870000
9       -4.162737000     -2.740958000      1.310909000
9       -4.211286000     -0.210563000      2.387838000
9       -1.842326000      1.072497000      2.900186000
9        0.517124000     -0.154926000      2.426875000
8        0.585257000     -2.651274000      1.141820000
1        1.206874000     -1.997597000      0.512004000
77
Niptbudhbpy_DMF_S_0_C_-2  E(RB3LYP) =  -3178.537009
28      -0.004403000     -0.110239000      0.087446000
8       -1.255852000     -1.239807000      0.891192000
8        1.260008000     -1.159570000      0.974031000
7       -1.301285000      1.020298000     -0.658938000
7        1.284781000      0.982694000     -0.729718000
6       -2.522235000     -1.334270000      0.576345000
6       -3.225671000     -2.487469000      1.031861000
1       -2.666442000     -3.204235000      1.628369000
6       -4.555569000     -2.715242000      0.722617000
1       -5.029674000     -3.622494000      1.088588000
6       -5.286577000     -1.805059000     -0.072561000
6       -4.609188000     -0.663002000     -0.494185000
1       -5.134370000      0.043830000     -1.121634000
6       -3.260200000     -0.373509000     -0.176424000
6       -2.659957000      0.903588000     -0.634995000
6       -3.485232000      1.958043000     -1.042427000
1       -4.559946000      1.882297000     -0.952870000
6       -2.897756000      3.160994000     -1.563611000
1       -3.541273000      3.983505000     -1.868880000
6       -1.542059000      3.262663000     -1.686091000
1       -1.085336000      4.159528000     -2.093747000
6       -0.695022000      2.179106000     -1.250911000
6        0.680166000      2.154016000     -1.298860000
6        1.531210000      3.192111000     -1.828308000
1        1.076320000      4.069425000     -2.278436000
6        2.888219000      3.069392000     -1.751723000
1        3.534884000      3.855602000     -2.135762000
6        3.471461000      1.892439000     -1.170478000
1        4.546792000      1.805197000     -1.101027000
6        2.642460000      0.862119000     -0.711395000
6        3.243095000     -0.393657000     -0.198747000
6        4.582779000     -0.712475000     -0.525632000
1        5.096742000     -0.054104000     -1.212488000
6        5.264496000     -1.824683000     -0.035769000
6        4.547314000     -2.670322000      0.838963000
6        3.224767000     -2.414251000      1.159177000
1        2.676307000     -3.083338000      1.817736000
6        2.517954000     -1.292349000      0.637453000
6       -6.744863000     -2.105928000     -0.448238000
6       -6.810217000     -3.422120000     -1.255123000
1       -6.415094000     -4.265782000     -0.679661000
1       -6.226515000     -3.341115000     -2.179525000
6       -7.372907000     -0.989854000     -1.299581000
1       -6.841903000     -0.852512000     -2.248032000
1       -8.411385000     -1.248985000     -1.534440000
1       -7.379820000     -0.030307000     -0.770567000
1       -7.847234000     -3.656316000     -1.525968000
1        5.026150000     -3.550501000      1.260537000
6        6.716222000     -2.155532000     -0.411778000
6        6.772181000     -3.537030000     -1.101389000
1        6.391586000     -4.328631000     -0.447596000
1        6.171435000     -3.538575000     -2.018397000
1        7.805112000     -3.790940000     -1.369857000
6        7.584738000     -2.198085000      0.865435000
1        8.624230000     -2.442476000      0.614222000
1        7.576316000     -1.227106000      1.374318000
1        7.225179000     -2.952708000      1.572626000
6        7.324677000     -1.117078000     -1.368965000
1        6.773630000     -1.062337000     -2.314372000
1        7.341161000     -0.115376000     -0.925278000
1        8.358564000     -1.395491000     -1.601952000
6       -7.590288000     -2.263696000      0.835239000
1       -8.633702000     -2.487901000      0.581484000
1       -7.217799000     -3.077046000      1.466474000
1       -7.574184000     -1.341566000      1.427862000
6        1.482490000      2.728262000      2.413719000
1        1.292754000      1.761361000      2.879099000
1        2.035490000      3.365422000      3.116817000
1        2.087905000      2.585653000      1.514189000
7        0.213817000      3.340258000      2.051687000
6        0.267059000      4.554943000      1.252137000
1        0.849137000      4.378073000      0.344315000
1       -0.744607000      4.855101000      0.970128000
1        0.734121000      5.368970000      1.822140000
6       -0.948988000      2.903587000      2.576971000
1       -1.821761000      3.456876000      2.191830000
8       -1.073909000      1.988006000      3.400240000
77
Niptbudhbpy_DMF_S_1_C_-2  E(RB3LYP) =  -3178.540314
28      -0.069200000     -0.377060000      0.265956000
8       -1.505892000     -1.434266000      1.167619000
8        1.361863000     -1.381257000      1.237930000
7       -1.389744000      0.827465000     -0.597303000
7        1.273220000      0.761358000     -0.655532000
6       -2.748781000     -1.448876000      0.796032000
6       -3.572286000     -2.540104000      1.228198000
1       -3.097402000     -3.281587000      1.867333000
6       -4.894318000     -2.690234000      0.849146000
1       -5.444854000     -3.559275000      1.202496000
6       -5.524017000     -1.750843000      0.001447000
6       -4.749549000     -0.662909000     -0.395922000
1       -5.193618000      0.065132000     -1.062163000
6       -3.400378000     -0.449597000     -0.016323000
6       -2.741090000      0.795313000     -0.483039000
6       -3.520595000      1.921802000     -0.826100000
1       -4.589542000      1.926389000     -0.656964000
6       -2.892217000      3.053937000     -1.391291000
1       -3.487510000      3.918477000     -1.675660000
6       -1.524955000      3.061749000     -1.575294000
1       -1.037525000      3.926744000     -2.010280000
6       -0.755696000      1.943006000     -1.146313000
6        0.670492000      1.890919000     -1.210856000
6        1.470525000      2.916213000     -1.789870000
1        1.004399000      3.775773000     -2.257759000
6        2.844659000      2.818321000     -1.727985000
1        3.469106000      3.609704000     -2.135982000
6        3.443049000      1.691688000     -1.123064000
1        4.520082000      1.638242000     -1.034257000
6        2.625357000      0.649210000     -0.633309000
6        3.245687000     -0.587844000     -0.096946000
6        4.566610000     -0.898488000     -0.508191000
1        5.011063000     -0.260475000     -1.260502000
6        5.314564000     -1.973950000     -0.034286000
6        4.687537000     -2.795421000      0.930076000
6        3.389051000     -2.553552000      1.341023000
1        2.913251000     -3.207232000      2.069172000
6        2.589416000     -1.477828000      0.831062000
6       -6.976386000     -1.965103000     -0.448738000
6       -7.086973000     -3.292019000     -1.233044000
1       -6.779729000     -4.146516000     -0.621049000
1       -6.450538000     -3.270351000     -2.125457000
6       -7.482715000     -0.830324000     -1.354886000
1       -6.892506000     -0.749192000     -2.274414000
1       -8.521736000     -1.026523000     -1.642828000
1       -7.455114000      0.139520000     -0.845618000
1       -8.121334000     -3.464765000     -1.555860000
1        5.220303000     -3.645403000      1.350599000
6        6.739034000     -2.289978000     -0.512837000
6        6.776261000     -3.700007000     -1.143841000
1        6.469126000     -4.468887000     -0.427254000
1        6.104285000     -3.756929000     -2.008215000
1        7.790580000     -3.944021000     -1.483706000
6        7.710140000     -2.255870000      0.688788000
1        8.731619000     -2.492062000      0.365405000
1        7.720524000     -1.262355000      1.152247000
1        7.426095000     -2.982908000      1.456710000
6        7.242204000     -1.283581000     -1.561269000
1        6.614779000     -1.283302000     -2.459551000
1        7.269904000     -0.262423000     -1.164916000
1        8.260381000     -1.550121000     -1.866656000
6       -7.899937000     -2.038519000      0.787935000
1       -8.940508000     -2.203070000      0.481564000
1       -7.615006000     -2.857911000      1.456014000
1       -7.857195000     -1.105151000      1.361476000
6        2.029894000      3.988869000      1.842309000
1        2.146887000      3.028822000      2.344698000
1        2.407119000      4.787663000      2.494014000
1        2.609852000      3.985764000      0.914860000
7        0.623681000      4.196348000      1.533885000
6        0.289257000      5.323883000      0.678792000
1        0.801958000      5.234142000     -0.283828000
1       -0.788493000      5.347676000      0.505365000
1        0.593500000      6.265689000      1.152792000
6       -0.333587000      3.421678000      2.085953000
1       -1.346307000      3.679889000      1.735759000
8       -0.138461000      2.510908000      2.899971000
78
Niptbudhbpy_F5C6OH_TS_S_0_C_-2  E(RB3LYP) =  -3733.645013
H      -0.147000   -0.043000    0.986000
Ni     -0.890000   -0.389000   -0.320000
O      -0.024000   -2.100000   -0.983000
O      -2.144000   -1.348000    0.714000
N       0.439000    0.656000   -1.138000
N      -2.089000    1.017000   -0.821000
C       1.270000   -2.192000   -0.880000
C       1.867000   -3.460000   -0.605000
H       1.196000   -4.307000   -0.487000
C       3.237000   -3.628000   -0.478000
H       3.619000   -4.620000   -0.251000
C       4.132000   -2.545000   -0.619000
C       3.561000   -1.302000   -0.892000
H       4.211000   -0.441000   -0.979000
C       2.174000   -1.089000   -1.048000
C       1.702000    0.243000   -1.481000
C       2.538000    1.095000   -2.206000
H       3.529000    0.762000   -2.484000
C       2.106000    2.388000   -2.569000
H       2.775000    3.052000   -3.109000
C       0.820000    2.781000   -2.267000
H       0.441000    3.748000   -2.578000
C      -0.030000    1.887000   -1.578000
C      -1.385000    2.153000   -1.216000
C      -1.954000    3.442000   -1.132000
H      -1.366000    4.308000   -1.421000
C      -3.231000    3.590000   -0.629000
H      -3.682000    4.573000   -0.532000
C      -3.936000    2.435000   -0.201000
H      -4.936000    2.536000    0.204000
C      -3.364000    1.175000   -0.314000
C      -4.104000   -0.050000    0.058000
C      -5.512000   -0.059000   -0.054000
H      -5.976000    0.814000   -0.498000
C      -6.320000   -1.120000    0.354000
C      -5.656000   -2.235000    0.909000
C      -4.274000   -2.276000    1.016000
H      -3.781000   -3.149000    1.436000
C      -3.439000   -1.207000    0.579000
C       5.643000   -2.759000   -0.444000
C       5.945000   -3.115000    1.028000
H       5.413000   -4.023000    1.333000
H       5.637000   -2.304000    1.696000
C       6.456000   -1.509000   -0.822000
H       6.218000   -0.655000   -0.182000
H       7.525000   -1.721000   -0.708000
H       6.281000   -1.216000   -1.864000
H       7.019000   -3.289000    1.172000
H      -6.229000   -3.093000    1.251000
C      -7.849000   -1.120000    0.215000
C      -8.495000   -1.286000    1.609000
H      -8.187000   -2.221000    2.087000
H      -8.212000   -0.459000    2.270000
H      -9.589000   -1.296000    1.526000
C      -8.290000   -2.297000   -0.684000
H      -9.382000   -2.315000   -0.785000
H      -7.856000   -2.204000   -1.687000
H      -7.976000   -3.260000   -0.268000
C      -8.380000    0.183000   -0.406000
H      -8.125000    1.057000    0.204000
H      -7.985000    0.343000   -1.415000
H      -9.472000    0.135000   -0.480000
C       6.119000   -3.920000   -1.346000
H       7.199000   -4.070000   -1.232000
H       5.625000   -4.863000   -1.095000
H       5.916000   -3.702000   -2.401000
C       2.741000    2.982000    0.961000
C       1.611000    2.303000    1.388000
C       1.646000    0.984000    1.917000
C       2.953000    0.439000    2.015000
C       4.092000    1.117000    1.613000
C       3.996000    2.390000    1.058000
F       0.416000    2.942000    1.306000
F       2.636000    4.235000    0.455000
F       5.107000    3.046000    0.636000
F       5.313000    0.545000    1.752000
F       3.101000   -0.811000    2.528000
O       0.578000    0.321000    2.239000
78
Niptbudhbpy_F5C6OH_TS_S_1_C_-2  E(UB3LYP) =  -3733.662278
1       -0.459478847     -0.340027124      0.489273995
28      -0.753962321     -0.574828880     -1.048316402
8        0.500013440     -2.034547440     -1.423395163
8       -2.253489761     -1.847319880     -1.121092842
7        0.650594239      0.780631000     -1.377341842
7       -2.000015440      0.965883560     -1.138776483
6        1.781081560     -1.954533440     -1.188464201
6        2.492969560     -3.174647000     -0.968899440
1        1.914566000     -4.091864440     -1.024607321
6        3.840180560     -3.209101000     -0.662616000
1        4.312577560     -4.175989560     -0.489282560
6        4.600250120     -2.024459560     -0.554547000
6        3.920133120     -0.829992000     -0.795218560
1        4.467954679      0.093682440     -0.688188120
6        2.550182120     -0.745038000     -1.143633000
6        1.990860120      0.595691560     -1.441355880
6        2.844359679      1.664960000     -1.772818560
1        3.909968679      1.512316000     -1.879557120
6        2.295075000      2.954431560     -1.981487679
1        2.956488000      3.789868560     -2.198202239
6        0.938972120      3.144746000     -1.903177679
1        0.517814120      4.134043000     -2.048262359
6        0.087120440      2.036830560     -1.621047201
6       -1.326348761      2.130053560     -1.525123641
6       -2.066230000      3.326277000     -1.769329679
1       -1.553336560      4.239766440     -2.048736038
6       -3.438487440      3.302108440     -1.663187120
1       -4.015383440      4.202876440     -1.870058359
6       -4.106221560      2.108099440     -1.300429000
1       -5.186664560      2.087034440     -1.253007560
6       -3.348854440      0.959259560     -1.004156641
6       -4.020172560     -0.275666000     -0.528730321
6       -5.290453560     -0.147234000      0.078578560
1       -5.669485120      0.855050000      0.233338000
6       -6.066972560     -1.223790560      0.504117000
6       -5.527168560     -2.513202560      0.297704000
6       -4.272303000     -2.681781000     -0.259868880
1       -3.860680000     -3.679670000     -0.391748880
6       -3.450407000     -1.584654440     -0.660825201
6        6.086044560     -2.085276000     -0.187339000
6        6.249398560     -2.716353000      1.213524000
1        5.833322560     -3.728846000      1.246109000
1        5.737742560     -2.116627000      1.973778000
6        6.748984560     -0.697386000     -0.176221000
1        6.294172560     -0.032184000      0.563966000
1        7.810133560     -0.801713000      0.080501560
1        6.686174560     -0.211796000     -1.156685000
1        7.310565560     -2.780445000      1.484644000
1       -6.089357560     -3.392668560      0.598171440
6       -7.436679560     -1.058178560      1.177463000
6       -7.399124560     -1.680096560      2.591231000
1       -7.155193560     -2.746892560      2.555193000
1       -6.647378560     -1.182694560      3.215055000
1       -8.374239560     -1.575059560      3.082682000
6       -8.514383560     -1.782576560      0.340156000
1       -9.498898560     -1.682626560      0.813541000
1       -8.576040560     -1.352225000     -0.667906000
1       -8.297263560     -2.851215560      0.241758000
6       -7.848119560      0.417224440      1.313593000
1       -7.138574560      0.982899440      1.927628000
1       -7.924049560      0.914222000      0.338028000
1       -8.829908560      0.484349000      1.796002000
6        6.837588120     -2.960731000     -1.218256000
1        7.903658120     -3.020470000     -0.966814000
1        6.443239120     -3.981699000     -1.244402000
1        6.748398120     -2.538017000     -2.225877000
6        2.030982440      2.712115560      1.642964560
6        0.880916880      1.934031000      1.681795081
6        0.901750560      0.531886440      1.874581325
6        2.184212201      0.003701880      2.167293521
6        3.338765761      0.776184440      2.153038560
6        3.274296321      2.132597440      1.860148679
9       -0.307841000      2.551397560      1.492449201
9        1.949392000      4.039279560      1.388251239
9        4.402364321      2.878865321      1.793842679
9        4.542880201      0.211922440      2.402548679
9        2.317078201     -1.320435560      2.426438962
8       -0.184735239     -0.219423479      1.730529813
66
Niptbudhbpy_H_S_0_C_-1  E(RB3LYP) =  -2930.460415
28       0.004322000      0.240734000     -0.572805000
8        1.258398000     -0.999692000     -1.104406000
8       -1.235842000     -1.042355000     -1.028403000
7        1.289012000      1.547305000     -0.114805000
7       -1.288774000      1.539018000     -0.112523000
6        2.505202000     -1.045438000     -0.706520000
6        3.198797000     -2.278791000     -0.855904000
1        2.653763000     -3.107362000     -1.299154000
6        4.507148000     -2.434713000     -0.441324000
1        4.980613000     -3.404139000     -0.569093000
6        5.226981000     -1.372841000      0.158266000
6        4.565132000     -0.158792000      0.277086000
1        5.080293000      0.667729000      0.746906000
6        3.230127000      0.050424000     -0.157054000
6        2.637676000      1.384178000     -0.052058000
6        3.452477000      2.528627000      0.108386000
1        4.528572000      2.423896000      0.094915000
6        2.889759000      3.783540000      0.254303000
1        3.524072000      4.656132000      0.372348000
6        1.499994000      3.919426000      0.244517000
1        1.036638000      4.888455000      0.376331000
6        0.730685000      2.781139000      0.048139000
6       -0.737251000      2.778620000      0.032302000
6       -1.513324000      3.919701000      0.177169000
1       -1.055657000      4.894589000      0.282888000
6       -2.902709000      3.780148000      0.159424000
1       -3.541578000      4.654135000      0.234746000
6       -3.458842000      2.519809000      0.039493000
1       -4.534131000      2.411838000      0.006006000
6       -2.638021000      1.373655000     -0.072386000
6       -3.225017000      0.035500000     -0.148082000
6       -4.568281000     -0.162604000      0.266329000
1       -5.095808000      0.679024000      0.693571000
6       -5.224367000     -1.382301000      0.180492000
6       -4.488187000     -2.464720000     -0.359727000
6       -3.172664000     -2.319307000     -0.754306000
1       -2.616046000     -3.162289000     -1.153842000
6       -2.487271000     -1.077014000     -0.644415000
6        6.662835000     -1.600450000      0.649623000
6        6.668856000     -2.710563000      1.723940000
1        6.280461000     -3.655430000      1.330121000
1        6.052815000     -2.423516000      2.584001000
6        7.278146000     -0.332348000      1.263557000
1        6.712571000      0.013827000      2.135840000
1        8.300499000     -0.546261000      1.593768000
1        7.326832000      0.488191000      0.539036000
1        7.690224000     -2.890088000      2.080584000
1       -4.955202000     -3.440723000     -0.457867000
6       -6.671723000     -1.593834000      0.644534000
6       -6.703943000     -2.659911000      1.762025000
1       -6.303785000     -3.618656000      1.416471000
1       -6.111126000     -2.336986000      2.625665000
1       -7.733984000     -2.827942000      2.098778000
6       -7.525739000     -2.084710000     -0.545520000
1       -8.562463000     -2.247737000     -0.227462000
1       -7.529118000     -1.344720000     -1.354078000
1       -7.148272000     -3.028492000     -0.952085000
6       -7.304806000     -0.303585000      1.190466000
1       -6.762486000      0.079324000      2.062166000
1       -7.336198000      0.486650000      0.432091000
1       -8.334938000     -0.506790000      1.502734000
6        7.548550000     -2.041527000     -0.536620000
1        8.576801000     -2.216958000     -0.198344000
1        7.183361000     -2.967939000     -0.991456000
1        7.572030000     -1.268865000     -1.313671000
1       -0.063159000      1.654760000     -3.436422000
66
Niptbudhbpy_H_S_1_C_-1  E(UB3LYP) =  -2930.475971
28      -0.001961000      0.122604000     -1.011806000
8        1.422920000     -1.270104000     -1.092847000
8       -1.467388000     -1.217348000     -1.233317000
7        1.341380000      1.455150000     -0.134300000
7       -1.339471000      1.466379000     -0.154916000
6        2.650142000     -1.191988000     -0.670884000
6        3.430913000     -2.391456000     -0.695622000
1        2.939212000     -3.281320000     -1.080551000
6        4.736248000     -2.450405000     -0.251111000
1        5.260559000     -3.401667000     -0.293428000
6        5.388174000     -1.306560000      0.267637000
6        4.652569000     -0.128851000      0.278723000
1        5.115279000      0.753468000      0.698640000
6        3.315156000     -0.010031000     -0.188208000
6        2.690405000      1.324937000     -0.123149000
6        3.485578000      2.492950000     -0.027500000
1        4.562562000      2.430103000     -0.104018000
6        2.887680000      3.730811000      0.138882000
1        3.498908000      4.625589000      0.207444000
6        1.496518000      3.825742000      0.210996000
1        1.023276000      4.787875000      0.355124000
6        0.749990000      2.659257000      0.054492000
6       -0.739739000      2.659480000      0.076289000
6       -1.478041000      3.815718000      0.322042000
1       -0.996840000      4.764703000      0.517752000
6       -2.870849000      3.727473000      0.283961000
1       -3.477240000      4.617447000      0.422590000
6       -3.476443000      2.501573000      0.066158000
1       -4.555263000      2.443785000      0.016421000
6       -2.688374000      1.337646000     -0.109097000
6       -3.322568000      0.010008000     -0.216262000
6       -4.645319000     -0.123747000      0.287600000
1       -5.086229000      0.738815000      0.767705000
6       -5.390870000     -1.294120000      0.240179000
6       -4.766961000     -2.413287000     -0.360791000
6       -3.475938000     -2.340962000     -0.843161000
1       -3.004585000     -3.213143000     -1.289193000
6       -2.682037000     -1.151216000     -0.776777000
6        6.826469000     -1.410251000      0.793347000
6        6.880207000     -2.425363000      1.956887000
1        6.549613000     -3.419713000      1.639164000
1        6.236904000     -2.103544000      2.784129000
6        7.361664000     -0.062965000      1.305767000
1        6.765742000      0.321347000      2.141093000
1        8.389939000     -0.189708000      1.662038000
1        7.373773000      0.696707000      0.516155000
1        7.904712000     -2.518124000      2.337572000
1       -5.301232000     -3.356935000     -0.436260000
6       -6.811023000     -1.416202000      0.809303000
6       -6.834325000     -2.495299000      1.914690000
1       -6.523804000     -3.472261000      1.529918000
1       -6.160191000     -2.225721000      2.736053000
1       -7.846027000     -2.602182000      2.324765000
6       -7.783864000     -1.831026000     -0.317028000
1       -8.802516000     -1.933666000      0.076458000
1       -7.800337000     -1.078655000     -1.114090000
1       -7.499624000     -2.789683000     -0.763092000
6       -7.315046000     -0.096186000      1.415612000
1       -6.686468000      0.235597000      2.249534000
1       -7.347842000      0.707228000      0.671189000
1       -8.331324000     -0.235258000      1.800572000
6        7.756032000     -1.897321000     -0.340584000
1        8.787237000     -1.985871000      0.022387000
1        7.450094000     -2.877552000     -0.720379000
1        7.749225000     -1.192163000     -1.179845000
1        0.051689000      0.880360000     -2.545801000
79
Niptbudhbpy_H_C6F5OH_S_1_C_-1  E(UB3LYP) =  -3734.181447
1       -0.844776000      0.727949000      1.791126000
1        0.216263000      1.272322000      2.230727000
28      -0.960156000      0.030308000      0.181141000
8       -2.354489000     -1.350756000      0.473034000
8        0.498885000     -1.303396000      0.159846000
7       -2.402103000      1.414005000     -0.359597000
7        0.252383000      1.411638000     -0.761894000
6       -3.636034000     -1.245872000      0.271833000
6       -4.416438000     -2.440189000      0.374899000
1       -3.879117000     -3.350444000      0.628720000
6       -5.779165000     -2.469478000      0.156685000
1       -6.301623000     -3.418628000      0.244274000
6       -6.493792000     -1.298532000     -0.190467000
6       -5.755118000     -0.125414000     -0.270794000
1       -6.269032000      0.779930000     -0.563495000
6       -4.356582000     -0.038733000     -0.033166000
6       -3.732532000      1.293560000     -0.132634000
6       -4.510530000      2.470095000     -0.010459000
1       -5.557879000      2.407798000      0.252403000
6       -3.927696000      3.712484000     -0.196716000
1       -4.523901000      4.614109000     -0.094331000
6       -2.569364000      3.803108000     -0.507821000
1       -2.108453000      4.769629000     -0.662385000
6       -1.830067000      2.623598000     -0.569971000
6       -0.370578000      2.611980000     -0.865733000
6        0.314643000      3.764559000     -1.240972000
1       -0.189022000      4.716908000     -1.338801000
6        1.686901000      3.665287000     -1.476748000
1        2.262775000      4.550588000     -1.728805000
6        2.312465000      2.435412000     -1.383687000
1        3.379763000      2.377046000     -1.540741000
6        1.568798000      1.273870000     -1.059679000
6        2.212704000     -0.053203000     -1.055911000
6        3.474216000     -0.175575000     -1.699852000
1        3.867794000      0.694145000     -2.204958000
6        4.222023000     -1.342842000     -1.754165000
6        3.668685000     -2.477314000     -1.114524000
6        2.438917000     -2.416038000     -0.493845000
1        2.021498000     -3.293404000     -0.007115000
6        1.647542000     -1.225170000     -0.445311000
6       -8.001896000     -1.368116000     -0.466869000
6       -8.269204000     -2.332078000     -1.644204000
1       -7.905962000     -3.342155000     -1.428329000
1       -7.771048000     -1.981089000     -2.555442000
6       -8.595333000      0.004287000     -0.825320000
1       -8.142821000      0.419652000     -1.732721000
1       -9.670717000     -0.099011000     -1.007534000
1       -8.462850000      0.729304000     -0.014466000
1       -9.344974000     -2.398697000     -1.847565000
1        4.210745000     -3.419357000     -1.112561000
6        5.568129000     -1.447153000     -2.484212000
6        5.460902000     -2.501704000     -3.608316000
1        5.202128000     -3.488402000     -3.210288000
1        4.691285000     -2.218290000     -4.335736000
1        6.415911000     -2.593833000     -4.139835000
6        6.668008000     -1.882356000     -1.490955000
1        7.626157000     -1.997315000     -2.012199000
1        6.797012000     -1.134230000     -0.701641000
1        6.428511000     -2.838861000     -1.015482000
6        5.997236000     -0.112242000     -3.115232000
1        5.277873000      0.234999000     -3.865295000
1        6.112231000      0.674657000     -2.361342000
1        6.963859000     -0.238401000     -3.615313000
6       -8.731550000     -1.895077000      0.788951000
1       -9.810832000     -1.959628000      0.604728000
1       -8.380100000     -2.892933000      1.071027000
1       -8.570516000     -1.225922000      1.642179000
6        3.337104000      1.451494000      1.833258000
6        2.145849000      0.944993000      2.372223000
6        2.146201000     -0.416409000      2.713325000
6        3.245780000     -1.230828000      2.482349000
6        4.403733000     -0.703932000      1.923877000
6        4.446175000      0.646698000      1.604295000
9        5.561662000      1.173401000      1.058296000
9        5.472614000     -1.494671000      1.705042000
9        3.199230000     -2.537111000      2.812618000
9        3.415730000      2.761497000      1.512782000
9        1.058844000     -0.955109000      3.304513000
8        1.090445000      1.746944000      2.562824000
79
Niptbudhbpy_H_C6F5OH_TS_S_1_C_-1  E(UB3LYP) =  -3734.179941
1       -0.863552000      0.719998000      1.741570000
1       -0.041953000      1.163096000      2.105349000
28      -0.946014000      0.005497000      0.086068000
8       -2.329031000     -1.343671000      0.465655000
8        0.492498000     -1.324338000      0.130504000
7       -2.370344000      1.400653000     -0.411866000
7        0.282734000      1.378914000     -0.812075000
6       -3.613691000     -1.239120000      0.274227000
6       -4.395525000     -2.427059000      0.417259000
1       -3.859219000     -3.331936000      0.691234000
6       -5.760037000     -2.456705000      0.210555000
1       -6.285288000     -3.400961000      0.328165000
6       -6.472798000     -1.293062000     -0.163837000
6       -5.731394000     -0.124981000     -0.280704000
1       -6.244402000      0.774357000     -0.592659000
6       -4.330844000     -0.037873000     -0.054850000
6       -3.701514000      1.288875000     -0.182616000
6       -4.474504000      2.470563000     -0.082232000
1       -5.522525000      2.416591000      0.179390000
6       -3.886552000      3.707217000     -0.287612000
1       -4.479745000      4.612540000     -0.202482000
6       -2.526708000      3.787883000     -0.594802000
1       -2.061603000      4.750099000     -0.762668000
6       -1.791799000      2.605323000     -0.637056000
6       -0.331827000      2.582898000     -0.927469000
6        0.363031000      3.727049000     -1.308588000
1       -0.133398000      4.681939000     -1.417243000
6        1.736280000      3.616639000     -1.534522000
1        2.319172000      4.496007000     -1.790976000
6        2.354281000      2.384858000     -1.422457000
1        3.422949000      2.319212000     -1.566657000
6        1.601702000      1.230685000     -1.093234000
6        2.238987000     -0.098122000     -1.062999000
6        3.511234000     -0.235346000     -1.682594000
1        3.916124000      0.624094000     -2.196298000
6        4.255185000     -1.405966000     -1.702327000
6        3.688001000     -2.525698000     -1.048929000
6        2.446979000     -2.449777000     -0.452560000
1        2.018012000     -3.316385000      0.043191000
6        1.658685000     -1.257348000     -0.445364000
6       -7.982868000     -1.365383000     -0.428456000
6       -8.260047000     -2.360553000     -1.577183000
1       -7.898425000     -3.365400000     -1.335707000
1       -7.766555000     -2.036312000     -2.500776000
6       -8.574464000     -0.001483000     -0.820663000
1       -8.126427000      0.387416000     -1.741904000
1       -9.651228000     -0.106465000     -0.993352000
1       -8.434826000      0.745021000     -0.030780000
1       -9.337227000     -2.429430000     -1.771962000
1        4.227636000     -3.468547000     -1.017911000
6        5.613232000     -1.528740000     -2.407046000
6        5.524113000     -2.610982000     -3.506113000
1        5.259838000     -3.587840000     -3.087949000
1        4.766104000     -2.346496000     -4.252586000
1        6.487589000     -2.715238000     -4.019735000
6        6.696204000     -1.939410000     -1.385091000
1        7.662327000     -2.069254000     -1.887779000
1        6.813779000     -1.171471000     -0.613290000
1        6.447171000     -2.882955000     -0.888928000
6        6.053285000     -0.210053000     -3.063998000
1        5.345961000      0.118623000     -3.833642000
1        6.157214000      0.595225000     -2.328174000
1        7.027517000     -0.349000000     -3.545556000
6       -8.705693000     -1.855655000      0.846020000
1       -9.786290000     -1.921695000      0.670431000
1       -8.355525000     -2.846609000      1.152907000
1       -8.537168000     -1.164001000      1.679627000
6        3.207666000      1.533597000      1.855565000
6        2.019428000      0.996506000      2.392237000
6        2.081351000     -0.372378000      2.729243000
6        3.210728000     -1.146165000      2.509137000
6        4.353420000     -0.582080000      1.954903000
6        4.344485000      0.768927000      1.632452000
9        5.444733000      1.334225000      1.086638000
9        5.453858000     -1.335950000      1.740587000
9        3.209383000     -2.455353000      2.842866000
9        3.248784000      2.849369000      1.534643000
9        1.007781000     -0.958643000      3.310290000
8        0.939869000      1.734206000      2.566320000
79
Niptbudhbpy_H2_C6F5O_S_1_C_-1  E(UB3LYP) =  -3734.185568
1       -1.162978000      0.689163000      1.810749000
1       -0.508617000      1.082707000      1.790344000
28      -0.960060000     -0.026583000      0.008538000
8       -2.324170000     -1.242257000      0.679087000
8        0.444383000     -1.320765000      0.295972000
7       -2.351236000      1.348097000     -0.540752000
7        0.291813000      1.249395000     -0.932862000
6       -3.610339000     -1.173895000      0.452696000
6       -4.386930000     -2.335409000      0.739300000
1       -3.853453000     -3.194653000      1.136982000
6       -5.748384000     -2.396167000      0.515506000
1       -6.273999000     -3.319068000      0.745796000
6       -6.456746000     -1.294479000     -0.019154000
6       -5.717151000     -0.147639000     -0.274708000
1       -6.225850000      0.703366000     -0.706028000
6       -4.321036000     -0.030124000     -0.039531000
6       -3.685695000      1.269419000     -0.315695000
6       -4.452230000      2.457494000     -0.362981000
1       -5.505124000      2.436137000     -0.117131000
6       -3.852378000      3.661006000     -0.692985000
1       -4.441185000      4.572634000     -0.719431000
6       -2.486969000      3.701633000     -0.982687000
1       -2.012243000      4.637055000     -1.247356000
6       -1.759663000      2.518494000     -0.886644000
6       -0.300780000      2.448842000     -1.164841000
6        0.415390000      3.535236000     -1.654216000
1       -0.062461000      4.485204000     -1.852458000
6        1.785622000      3.374512000     -1.872410000
1        2.384521000      4.212692000     -2.214894000
6        2.380085000      2.148357000     -1.641258000
1        3.446690000      2.046491000     -1.779978000
6        1.607715000      1.048417000     -1.195000000
6        2.216296000     -0.280794000     -1.027355000
6        3.476896000     -0.516477000     -1.639898000
1        3.892956000      0.269845000     -2.252488000
6        4.191101000     -1.700607000     -1.532113000
6        3.609697000     -2.719333000     -0.740801000
6        2.378752000     -2.544689000     -0.142635000
1        1.937722000     -3.336082000      0.457113000
6        1.617756000     -1.345638000     -0.278508000
6       -7.961580000     -1.407672000     -0.298854000
6       -8.214200000     -2.545283000     -1.313090000
1       -7.856192000     -3.508721000     -0.935738000
1       -7.703143000     -2.342187000     -2.261372000
6       -8.548300000     -0.109107000     -0.876382000
1       -8.083959000      0.157984000     -1.832251000
1       -9.621405000     -0.240417000     -1.053445000
1       -8.424825000      0.734634000     -0.188269000
1       -9.287206000     -2.642966000     -1.517881000
1        4.129253000     -3.663635000     -0.602031000
6        5.534852000     -1.939774000     -2.234715000
6        5.404586000     -3.145027000     -3.192549000
1        5.129062000     -4.058437000     -2.655323000
1        4.639020000     -2.956651000     -3.954245000
1        6.356756000     -3.330931000     -3.704073000
6        6.625602000     -2.247908000     -1.185408000
1        7.580046000     -2.459464000     -1.682541000
1        6.771639000     -1.395270000     -0.514119000
1        6.365431000     -3.118752000     -0.575089000
6        5.991449000     -0.721223000     -3.053583000
1        5.278479000     -0.472937000     -3.847794000
1        6.124157000      0.164914000     -2.422957000
1        6.954481000     -0.940013000     -3.527837000
6       -8.706113000     -1.731188000      1.015578000
1       -9.782907000     -1.825648000      0.830353000
1       -8.358569000     -2.671585000      1.455434000
1       -8.555479000     -0.935663000      1.754543000
6        3.290905000      1.845117000      1.637873000
6        2.080932000      1.478535000      2.308872000
6        2.122805000      0.139487000      2.814829000
6        3.193872000     -0.718568000      2.641273000
6        4.333668000     -0.307176000      1.957187000
6        4.365247000      0.989463000      1.456200000
9        5.464074000      1.412615000      0.778447000
9        5.386353000     -1.150251000      1.789743000
9        3.143272000     -1.978848000      3.143623000
9        3.397719000      3.112788000      1.144615000
9        1.047928000     -0.320295000      3.516947000
8        1.077852000      2.256900000      2.446367000
66
Niptbudhbpy_H_S_1/2_C_0   E(UB3LYP) =  -2930.336622
28      -0.054659000      0.142242000     -0.413130000
8       -1.399228000     -0.797810000     -1.497504000
8        1.176743000     -1.155596000     -0.808450000
7       -1.281746000      1.554545000     -0.061750000
7        1.343980000      1.555109000     -0.148510000
6       -2.609313000     -0.906566000     -1.010022000
6       -3.367902000     -2.077589000     -1.287597000
1       -2.906689000     -2.833453000     -1.917467000
6       -4.631284000     -2.275670000     -0.759020000
1       -5.150375000     -3.201723000     -0.990615000
6       -5.245556000     -1.319950000      0.084293000
6       -4.532544000     -0.151052000      0.324361000
1       -4.963880000      0.604816000      0.968349000
6       -3.245053000      0.095932000     -0.210884000
6       -2.631565000      1.412057000     -0.017528000
6       -3.426565000      2.563519000      0.171137000
1       -4.504597000      2.471216000      0.165944000
6       -2.837072000      3.806930000      0.323957000
1       -3.452859000      4.689079000      0.466935000
6       -1.446834000      3.924676000      0.267247000
1       -0.969676000      4.890688000      0.368480000
6       -0.690369000      2.776462000      0.065007000
6        0.785484000      2.781303000     -0.015196000
6        1.563920000      3.931624000      0.051393000
1        1.117475000      4.910959000      0.166347000
6        2.950314000      3.788297000     -0.055129000
1        3.588209000      4.666428000     -0.048962000
6        3.512500000      2.526254000     -0.163456000
1        4.585457000      2.427464000     -0.256466000
6        2.683727000      1.380555000     -0.166030000
6        3.232904000      0.015952000     -0.162142000
6        4.600399000     -0.161838000      0.169774000
1        5.172162000      0.715089000      0.437774000
6        5.235372000     -1.396887000      0.198220000
6        4.446747000     -2.526189000     -0.118325000
6        3.104105000     -2.401542000     -0.421420000
1        2.504025000     -3.277022000     -0.651754000
6        2.450918000     -1.142429000     -0.451931000
6       -6.628742000     -1.601746000      0.686652000
6       -7.652418000     -1.813580000     -0.450746000
1       -7.374816000     -2.655649000     -1.092969000
1       -7.727512000     -0.918434000     -1.078956000
6       -7.125624000     -0.446969000      1.571739000
1       -7.222028000      0.486705000      1.006526000
1       -8.113382000     -0.695481000      1.974895000
1       -6.455801000     -0.266390000      2.419855000
1       -8.645097000     -2.022751000     -0.034430000
1        4.889513000     -3.517953000     -0.111965000
6        6.714991000     -1.571038000      0.565602000
6        7.456953000     -2.243452000     -0.610714000
1        7.036283000     -3.226510000     -0.845059000
1        7.397827000     -1.624902000     -1.513657000
1        8.515378000     -2.382379000     -0.360669000
6        6.831509000     -2.469265000      1.816992000
1        7.885081000     -2.608438000      2.086861000
1        6.317301000     -2.014930000      2.671733000
1        6.395853000     -3.459044000      1.646466000
6        7.405087000     -0.230778000      0.867311000
1        7.377070000      0.444698000      0.005014000
1        6.945833000      0.281656000      1.719937000
1        8.456664000     -0.411137000      1.115057000
6       -6.563792000     -2.880401000      1.551079000
1       -7.547295000     -3.096775000      1.985264000
1       -6.259071000     -3.751121000      0.961465000
1       -5.847613000     -2.759614000      2.372065000
1       -0.210526000     -0.307922000      0.963333000
66
Niptbudhbpy_H_S_3/2_C_0   E(UB3LYP) =  -2930.309061
28       0.024646000      0.027336000     -0.591041000
8       -1.335824000     -1.121666000     -1.226128000
8        1.131936000     -1.179672000      0.294181000
7       -1.306283000      1.508048000     -0.226483000
7        1.321571000      1.532676000      0.016990000
6       -2.584736000     -1.121738000     -0.809986000
6       -3.311579000     -2.338393000     -0.881501000
1       -2.794582000     -3.207715000     -1.277282000
6       -4.619401000     -2.431443000     -0.442478000
1       -5.121450000     -3.392648000     -0.501724000
6       -5.300461000     -1.312362000      0.089035000
6       -4.603365000     -0.109286000      0.123719000
1       -5.090284000      0.762735000      0.538627000
6       -3.267689000      0.031959000     -0.324183000
6       -2.654461000      1.368827000     -0.304500000
6       -3.463118000      2.525013000     -0.355874000
1       -4.533273000      2.429269000     -0.481173000
6       -2.887474000      3.781582000     -0.274042000
1       -3.507630000      4.670742000     -0.325680000
6       -1.504747000      3.898375000     -0.122659000
1       -1.042923000      4.873321000     -0.039830000
6       -0.740063000      2.736675000     -0.101375000
6        0.727132000      2.743098000      0.094279000
6        1.454109000      3.896767000      0.379975000
1        0.975143000      4.865201000      0.439919000
6        2.822684000      3.768794000      0.621463000
1        3.415942000      4.643774000      0.867414000
6        3.416728000      2.517251000      0.574496000
1        4.467454000      2.414630000      0.809782000
6        2.644367000      1.381600000      0.247789000
6        3.241451000      0.036201000      0.198510000
6        4.648015000     -0.095206000      0.118315000
1        5.233136000      0.804152000     -0.012708000
6        5.311223000     -1.316895000      0.177317000
6        4.513136000     -2.469845000      0.343686000
6        3.132954000     -2.387162000      0.405193000
1        2.526792000     -3.282193000      0.509836000
6        2.456661000     -1.148239000      0.296539000
6       -6.739142000     -1.462498000      0.600361000
6       -7.643499000     -1.954169000     -0.551657000
1       -7.312144000     -2.921676000     -0.942089000
1       -7.645128000     -1.236105000     -1.379724000
6       -7.312558000     -0.138737000      1.131450000
1       -7.342596000      0.632742000      0.353992000
1       -8.338252000     -0.300651000      1.479829000
1       -6.731500000      0.247414000      1.976225000
1       -8.674901000     -2.070675000     -0.198540000
1        4.978941000     -3.448451000      0.410969000
6        6.836505000     -1.446346000      0.071546000
6        7.192321000     -2.338945000     -1.138010000
1        6.765553000     -3.342224000     -1.039435000
1        6.817106000     -1.900497000     -2.069822000
1        8.280329000     -2.443773000     -1.223754000
6        7.385086000     -2.097891000      1.360482000
1        8.474778000     -2.201275000      1.297527000
1        7.150493000     -1.484108000      2.237745000
1        6.963043000     -3.095126000      1.521455000
6        7.527154000     -0.085288000     -0.113039000
1        7.199509000      0.416577000     -1.030222000
1        7.337644000      0.585772000      0.732031000
1        8.609993000     -0.233908000     -0.183612000
6       -6.769482000     -2.499317000      1.745278000
1       -7.793275000     -2.622614000      2.117875000
1       -6.413259000     -3.479321000      1.411803000
1       -6.138742000     -2.175358000      2.581100000
1        0.671577000      0.257921000     -2.070136000
67
Niptbudhbpy_H2_S_0_C_0  E(RB3LYP) =  -2930.985051
28       0.002303000      0.195949000     -0.470138000
8        1.249000000     -1.059881000     -0.969460000
8       -1.234041000     -1.089806000     -0.914204000
7        1.289678000      1.519520000     -0.074863000
7       -1.292508000      1.514315000     -0.080454000
6        2.511144000     -1.082328000     -0.617096000
6        3.210039000     -2.312059000     -0.767660000
1        2.656325000     -3.154804000     -1.171537000
6        4.535039000     -2.446003000     -0.402359000
1        5.013892000     -3.412760000     -0.529427000
6        5.265515000     -1.364306000      0.147277000
6        4.595442000     -0.155621000      0.269286000
1        5.120156000      0.683520000      0.704176000
6        3.242378000      0.032552000     -0.118820000
6        2.640946000      1.362689000     -0.023955000
6        3.452023000      2.513739000      0.109712000
1        4.528180000      2.413886000      0.086830000
6        2.887078000      3.768206000      0.245011000
1        3.519541000      4.644143000      0.346646000
6        1.496941000      3.899291000      0.243754000
1        1.032047000      4.868767000      0.365721000
6        0.729752000      2.756114000      0.070268000
6       -0.737927000      2.755216000      0.049961000
6       -1.510694000      3.901618000      0.167187000
1       -1.050696000      4.876303000      0.263347000
6       -2.900318000      3.768071000      0.135759000
1       -3.536087000      4.645758000      0.191219000
6       -3.460101000      2.508832000      0.026626000
1       -4.535292000      2.405975000     -0.019156000
6       -2.644268000      1.356290000     -0.055345000
6       -3.240764000      0.022300000     -0.120894000
6       -4.598728000     -0.157502000      0.254073000
1       -5.132732000      0.694665000      0.650747000
6       -5.262482000     -1.372535000      0.166600000
6       -4.519297000     -2.470831000     -0.330654000
6       -3.190074000     -2.344123000     -0.682837000
1       -2.627522000     -3.198642000     -1.047900000
6       -2.498922000     -1.105809000     -0.571149000
6        6.723442000     -1.565753000      0.581920000
6        6.789885000     -2.659548000      1.670690000
1        6.400509000     -3.615803000      1.306549000
1        6.205501000     -2.368889000      2.551330000
6        7.346385000     -0.280537000      1.150775000
1        6.812205000      0.071923000      2.040162000
1        8.384036000     -0.476489000      1.441880000
1        7.354740000      0.529123000      0.412528000
1        7.827668000     -2.818742000      1.987143000
1       -4.992085000     -3.444068000     -0.427694000
6       -6.726321000     -1.563461000      0.585866000
6       -6.805463000     -2.611504000      1.717965000
1       -6.404924000     -3.579640000      1.400243000
1       -6.237513000     -2.281119000      2.595337000
1       -7.847586000     -2.763630000      2.023464000
6       -7.544963000     -2.065579000     -0.624235000
1       -8.593052000     -2.214113000     -0.338181000
1       -7.514642000     -1.338517000     -1.443965000
1       -7.163310000     -3.019213000     -1.003043000
6       -7.364438000     -0.258954000      1.090302000
1       -6.847324000      0.132853000      1.973268000
1       -7.363358000      0.519283000      0.318937000
1       -8.406123000     -0.447863000      1.371451000
6        7.564011000     -2.013357000     -0.634484000
1        8.608025000     -2.169567000     -0.337807000
1        7.192871000     -2.951784000     -1.058968000
1        7.543504000     -1.252703000     -1.423452000
1       -0.009660000      1.613423000     -2.833740000
1       -0.013219000      1.992170000     -3.476994000
67
Niptbudhbpy_H2_S_1_C_0  E(RB3LYP) =  -2930.968167
28       0.008907000      0.003660000      0.018931000
8       -1.191118000     -1.137466000     -0.898100000
8        1.231300000     -1.133446000      0.911937000
7       -1.311654000      1.520885000     -0.082081000
7        1.331946000      1.518725000      0.058096000
6       -2.491159000     -1.124250000     -0.664559000
6       -3.204124000     -2.343777000     -0.794238000
1       -2.639935000     -3.221577000     -1.096878000
6       -4.558056000     -2.435875000     -0.520833000
1       -5.043331000     -3.402849000     -0.619155000
6       -5.306036000     -1.311903000     -0.104521000
6       -4.621659000     -0.104671000     -0.016422000
1       -5.158440000      0.776772000      0.308236000
6       -3.241589000      0.035050000     -0.301153000
6       -2.645256000      1.379494000     -0.271591000
6       -3.436406000      2.532119000     -0.470167000
1       -4.496539000      2.434331000     -0.663272000
6       -2.849576000      3.787221000     -0.455630000
1       -3.455616000      4.673864000     -0.613102000
6       -1.470462000      3.906563000     -0.269940000
1       -0.996887000      4.879431000     -0.285672000
6       -0.725865000      2.743558000     -0.097163000
6        0.748012000      2.742832000      0.066700000
6        1.495669000      3.905851000      0.224309000
1        1.023503000      4.879451000      0.236652000
6        2.876466000      3.786126000      0.396828000
1        3.485036000      4.673048000      0.542527000
6        3.462572000      2.530740000      0.410532000
1        4.525086000      2.433385000      0.590129000
6        2.668328000      1.377235000      0.229146000
6        3.266453000      0.033386000      0.259463000
6        4.641806000     -0.106744000     -0.047654000
1        5.170578000      0.771745000     -0.392970000
6        5.330979000     -1.310924000      0.045485000
6        4.593431000     -2.431068000      0.489981000
6        3.244198000     -2.338880000      0.785520000
1        2.688010000     -3.213774000      1.110564000
6        2.525651000     -1.122922000      0.651995000
6       -6.796421000     -1.459831000      0.230699000
6       -7.552189000     -1.988082000     -1.008620000
1       -7.169908000     -2.962041000     -1.330745000
1       -7.456821000     -1.291323000     -1.849437000
6       -7.435152000     -0.126205000      0.651658000
1       -7.371357000      0.624454000     -0.143949000
1       -8.495601000     -0.284768000      0.875726000
1       -6.963120000      0.285969000      1.550432000
1       -8.618537000     -2.105124000     -0.781523000
1        5.083305000     -3.395187000      0.593410000
6        6.816408000     -1.459130000     -0.310982000
6        6.970333000     -2.481140000     -1.459081000
1        6.580184000     -3.464877000     -1.178499000
1        6.433037000     -2.145984000     -2.353766000
1        8.028194000     -2.602005000     -1.721415000
6        7.592957000     -1.966974000      0.924088000
1        8.656039000     -2.084058000      0.682194000
1        7.508351000     -1.258294000      1.756051000
1        7.218903000     -2.937295000      1.266271000
6        7.444141000     -0.129778000     -0.760899000
1        6.956782000      0.267918000     -1.658012000
1        7.390214000      0.632098000      0.024716000
1        8.501498000     -0.288293000     -0.999134000
6       -6.964804000     -2.465474000      1.391177000
1       -8.026217000     -2.586376000      1.638744000
1       -6.566808000     -3.451776000      1.131391000
1       -6.442719000     -2.115136000      2.289043000
1       -1.565085000      0.068853000      2.350340000
1       -1.766626000     -0.118322000      3.043462000
91
Niptbudhbpy_2C6F5OHsame_S_0_C_0  E(RB3LYP) = -4537.20547
Ni      0.859000   -0.344000   -0.790000
O       1.937000   -1.523000    0.079000
O      -0.530000   -1.100000    0.218000
N       2.253000    0.687000   -1.520000
N      -0.315000    0.811000   -1.704000
C       3.240000   -1.633000   -0.025000
C       3.839000   -2.749000    0.621000
H       3.180000   -3.426000    1.155000
C       5.200000   -2.972000    0.574000
H       5.602000   -3.843000    1.083000
C       6.067000   -2.101000   -0.129000
C       5.487000   -1.003000   -0.746000
H       6.126000   -0.335000   -1.305000
C       4.094000   -0.721000   -0.705000
C       3.587000    0.502000   -1.329000
C       4.472000    1.535000   -1.721000
H       5.530000    1.439000   -1.524000
C       4.003000    2.685000   -2.324000
H       4.693000    3.472000   -2.611000
C       2.631000    2.837000   -2.542000
H       2.237000    3.732000   -3.005000
C       1.786000    1.826000   -2.116000
C       0.325000    1.887000   -2.238000
C      -0.370000    2.928000   -2.842000
H       0.155000    3.776000   -3.262000
C      -1.763000    2.857000   -2.882000
H      -2.339000    3.667000   -3.318000
C      -2.407000    1.748000   -2.358000
H      -3.487000    1.694000   -2.369000
C      -1.665000    0.696000   -1.787000
C      -2.333000   -0.511000   -1.286000
C      -3.598000   -0.871000   -1.806000
H      -4.002000   -0.277000   -2.615000
C      -4.313000   -1.976000   -1.356000
C      -3.742000   -2.722000   -0.302000
C      -2.493000   -2.410000    0.213000
H      -2.055000   -3.005000    1.008000
C      -1.749000   -1.324000   -0.290000
C       7.571000   -2.399000   -0.187000
C       8.139000   -2.441000    1.249000
H       7.653000   -3.214000    1.854000
H       7.997000   -1.478000    1.753000
C       8.348000   -1.336000   -0.981000
H       8.246000   -0.340000   -0.535000
H       9.413000   -1.592000   -0.986000
H       8.014000   -1.281000   -2.023000
H       9.213000   -2.660000    1.226000
H      -4.271000   -3.579000    0.104000
C      -5.635000   -2.429000   -1.993000
C      -6.760000   -2.423000   -0.939000
H      -6.498000   -3.015000   -0.057000
H      -6.977000   -1.401000   -0.616000
H      -7.679000   -2.843000   -1.366000
C      -5.460000   -3.863000   -2.541000
H      -6.387000   -4.199000   -3.021000
H      -4.656000   -3.903000   -3.283000
H      -5.220000   -4.573000   -1.742000
C      -6.064000   -1.517000   -3.154000
H      -6.215000   -0.483000   -2.824000
H      -5.328000   -1.515000   -3.966000
H      -7.013000   -1.876000   -3.566000
C       7.798000   -3.770000   -0.861000
H       8.869000   -4.002000   -0.900000
H       7.299000   -4.576000   -0.313000
H       7.412000   -3.768000   -1.887000
C       2.364000    2.940000    1.147000
C       1.104000    2.378000    1.326000
C       0.935000    1.134000    1.941000
C       2.087000    0.480000    2.393000
C       3.352000    1.023000    2.206000
C       3.494000    2.256000    1.579000
F       0.028000    3.043000    0.866000
F       2.491000    4.137000    0.547000
F       4.716000    2.788000    1.403000
F       4.443000    0.364000    2.637000
F       1.976000   -0.706000    3.015000
O      -0.296000    0.581000    2.098000
H      -0.408000   -0.197000    1.430000
H      -1.804000    1.382000    1.691000
O      -2.597000    1.830000    1.307000
C      -3.733000    1.130000    1.455000
C      -3.856000   -0.037000    2.217000
F      -2.766000   -0.532000    2.843000
F      -5.137000   -1.822000    3.095000
C      -5.069000   -0.698000    2.359000
C      -6.211000   -0.199000    1.747000
F      -7.394000   -0.823000    1.902000
C      -6.115000    0.951000    0.971000
F      -7.209000    1.435000    0.355000
C      -4.895000    1.596000    0.825000
F      -4.832000    2.711000    0.067000
91
Niptbudhbpy_2C6F5OHdiff_S_0_C_0  E(RB3LYP) =  -4537.218302
28      -0.208287000      0.098949000      0.246942000
8       -1.166188000     -1.427074000     -0.145798000
8        0.948106000     -0.470986000     -1.072462000
7       -1.544283000      0.829649000      1.346603000
7        0.921441000      1.466392000      0.869960000
6       -2.483876000     -1.580799000     -0.062077000
6       -3.046407000     -2.689747000     -0.731668000
1       -2.372687000     -3.362606000     -1.253902000
6       -4.413317000     -2.894363000     -0.759418000
1       -4.800356000     -3.750837000     -1.302999000
6       -5.302074000     -1.995050000     -0.128830000
6       -4.738764000     -0.930051000      0.560745000
1       -5.401015000     -0.219777000      1.032603000
6       -3.340305000     -0.706110000      0.647575000
6       -2.834215000      0.412902000      1.454113000
6       -3.684165000      1.085607000      2.360055000
1       -4.693390000      0.732352000      2.514452000
6       -3.237864000      2.184240000      3.071965000
1       -3.903794000      2.694983000      3.759677000
6       -1.927454000      2.629339000      2.898678000
1       -1.560875000      3.498568000      3.428616000
6       -1.103347000      1.920531000      2.036658000
6        0.292051000      2.283588000      1.763672000
6        0.930216000      3.367952000      2.346970000
1        0.413596000      4.000879000      3.056605000
6        2.252342000      3.625878000      1.985372000
1        2.777399000      4.479787000      2.400578000
6        2.890072000      2.787455000      1.089302000
1        3.907329000      3.006824000      0.800045000
6        2.225126000      1.668719000      0.539141000
6        2.926339000      0.756091000     -0.374533000
6        4.334188000      0.860201000     -0.518446000
1        4.860253000      1.565518000      0.106170000
6        5.075142000      0.095709000     -1.409026000
6        4.365733000     -0.840690000     -2.193712000
6        2.999480000     -0.999917000     -2.057296000
1        2.464484000     -1.741483000     -2.642952000
6        2.253590000     -0.224525000     -1.141769000
6       -6.817168000     -2.210001000     -0.241471000
6       -7.225368000     -2.178916000     -1.731031000
1       -6.718453000     -2.961609000     -2.304600000
1       -6.975839000     -1.211884000     -2.182614000
6       -7.617910000     -1.128053000      0.501023000
1       -7.423041000     -0.128335000      0.097165000
1       -8.688980000     -1.328409000      0.390135000
1       -7.390449000     -1.116150000      1.572815000
1       -8.305973000     -2.334909000     -1.831305000
1        4.893984000     -1.465146000     -2.907742000
6        6.592925000      0.250805000     -1.579856000
6        6.890540000      0.681802000     -3.033569000
1        6.536456000     -0.061649000     -3.755053000
1        6.404702000      1.636835000     -3.264318000
1        7.970449000      0.803453000     -3.178675000
6        7.296943000     -1.094105000     -1.298172000
1        8.376213000     -0.992949000     -1.462251000
1        7.137070000     -1.408381000     -0.261867000
1        6.931629000     -1.889932000     -1.954819000
6        7.182596000      1.307683000     -0.631935000
1        6.757061000      2.301083000     -0.812183000
1        7.016647000      1.048003000      0.419601000
1        8.264042000      1.375421000     -0.791531000
6       -7.186600000     -3.584880000      0.357471000
1       -8.266580000     -3.755137000      0.275836000
1       -6.678699000     -4.403236000     -0.162900000
1       -6.912360000     -3.634595000      1.417543000
6       -1.538345000      3.238665000     -1.215721000
6       -0.786377000      2.300525000     -1.911217000
6       -1.358584000      1.131997000     -2.435792000
6       -2.743455000      0.984174000     -2.286995000
6       -3.508196000      1.921715000     -1.601944000
6       -2.904531000      3.045007000     -1.048786000
9        0.535351000      2.514606000     -2.066349000
9       -0.946406000      4.330380000     -0.696270000
9       -3.637757000      3.939830000     -0.361286000
9       -4.833206000      1.738396000     -1.458706000
9       -3.355473000     -0.098960000     -2.799116000
8       -0.624159000      0.191676000     -3.064886000
1        0.066230000     -0.141938000     -2.413696000
1       -0.251551000     -2.646907000      0.266975000
8        0.406759000     -3.371434000      0.522399000
6        1.540203000     -2.815612000      0.984601000
6        2.778159000     -3.178480000      0.440717000
9        2.822690000     -4.075099000     -0.565568000
9        5.136617000     -3.008574000      0.339895000
6        3.970748000     -2.624996000      0.889636000
6        3.958497000     -1.664006000      1.892687000
9        5.107066000     -1.097602000      2.309303000
6        2.746300000     -1.292344000      2.462187000
9        2.720849000     -0.365892000      3.439674000
6        1.564739000     -1.882179000      2.031117000
9        0.409896000     -1.539609000      2.644836000
91
Niptbudhbpy_2C6F5OHdiff_S_half_C_m1  E(UB3LYP) =  -4537.32904784
Ni     -0.148000    0.037000    0.117000
O      -1.292000   -1.511000   -0.384000
O       1.143000   -0.343000   -1.361000
N      -1.509000    0.751000    1.353000
N       1.040000    1.362000    0.952000
C      -2.604000   -1.569000   -0.227000
C      -3.317000   -2.550000   -0.962000
H      -2.735000   -3.222000   -1.588000
C      -4.698000   -2.634000   -0.938000
H      -5.187000   -3.390000   -1.547000
C      -5.470000   -1.735000   -0.171000
C      -4.771000   -0.807000    0.592000
H      -5.335000   -0.093000    1.176000
C      -3.356000   -0.709000    0.627000
C      -2.757000    0.262000    1.570000
C      -3.480000    0.689000    2.704000
H      -4.447000    0.257000    2.928000
C      -2.946000    1.644000    3.559000
H      -3.503000    1.966000    4.434000
C      -1.683000    2.171000    3.293000
H      -1.240000    2.908000    3.952000
C      -0.988000    1.692000    2.185000
C       0.375000    2.152000    1.835000
C       0.928000    3.326000    2.345000
H       0.369000    3.955000    3.027000
C       2.202000    3.696000    1.917000
H       2.651000    4.622000    2.264000
C       2.885000    2.879000    1.025000
H       3.861000    3.181000    0.668000
C       2.301000    1.682000    0.561000
C       3.051000    0.791000   -0.351000
C       4.466000    0.864000   -0.321000
H       4.917000    1.484000    0.441000
C       5.302000    0.175000   -1.193000
C       4.673000   -0.643000   -2.156000
C       3.296000   -0.776000   -2.193000
H       2.825000   -1.437000   -2.916000
C       2.442000   -0.101000   -1.283000
C      -7.003000   -1.794000   -0.224000
C      -7.473000   -1.549000   -1.675000
H      -7.072000   -2.302000   -2.361000
H      -7.148000   -0.563000   -2.028000
C      -7.660000   -0.737000    0.679000
H      -7.386000    0.281000    0.381000
H      -8.750000   -0.823000    0.607000
H      -7.384000   -0.872000    1.731000
H      -8.568000   -1.589000   -1.734000
H       5.271000   -1.203000   -2.870000
C       6.833000    0.284000   -1.151000
C       7.338000    0.842000   -2.500000
H       7.061000    0.191000   -3.335000
H       6.918000    1.836000   -2.692000
H       8.432000    0.929000   -2.491000
C       7.456000   -1.110000   -0.920000
H       8.551000   -1.041000   -0.927000
H       7.147000   -1.520000    0.047000
H       7.160000   -1.820000   -1.699000
C       7.321000    1.217000   -0.030000
H       6.948000    2.239000   -0.159000
H       7.009000    0.861000    0.958000
H       8.416000    1.258000   -0.040000
C      -7.484000   -3.188000    0.234000
H      -8.579000   -3.246000    0.191000
H      -7.082000   -3.984000   -0.402000
H      -7.172000   -3.388000    1.265000
C      -1.517000    3.259000   -1.036000
C      -0.664000    2.466000   -1.790000
C      -1.118000    1.335000   -2.491000
C      -2.496000    1.080000   -2.433000
C      -3.361000    1.871000   -1.686000
C      -2.871000    2.957000   -0.970000
F       0.642000    2.800000   -1.851000
F      -1.034000    4.321000   -0.358000
F      -3.705000    3.715000   -0.229000
F      -4.679000    1.591000   -1.653000
F      -3.006000    0.027000   -3.104000
O      -0.291000    0.546000   -3.189000
H       0.396000    0.137000   -2.513000
H      -0.504000   -2.675000   -0.138000
O       0.182000   -3.452000    0.058000
C       1.275000   -2.949000    0.637000
C       2.550000   -3.218000    0.119000
F       2.666000   -3.981000   -0.991000
F       4.911000   -3.023000    0.172000
C       3.709000   -2.714000    0.697000
C       3.631000   -1.887000    1.809000
F       4.749000   -1.368000    2.358000
C       2.384000   -1.608000    2.356000
F       2.292000   -0.820000    3.448000
C       1.235000   -2.150000    1.794000
F       0.056000   -1.942000    2.423000
91
Niptbudhbpy_2C6F5OHdiff_S_1_C_m2  E(UB3LYP) =  -4537.40763434 
28      -0.179016000      0.020112000      0.177884000
8       -1.276561000     -1.621546000     -0.160570000
8        1.114228000     -0.404389000     -1.321176000
7       -1.589194000      0.801012000      1.306455000
7        0.975841000      1.430925000      0.886343000
6       -2.595481000     -1.686426000     -0.051023000
6       -3.253587000     -2.770897000     -0.686002000
1       -2.628492000     -3.506786000     -1.185770000
6       -4.633161000     -2.884471000     -0.725309000
1       -5.076408000     -3.727015000     -1.249337000
6       -5.453344000     -1.904440000     -0.130236000
6       -4.805530000     -0.865995000      0.533553000
1       -5.413606000     -0.092805000      0.979424000
6       -3.398638000     -0.728758000      0.640000000
6       -2.870946000      0.398552000      1.463257000
6       -3.716390000      1.043696000      2.390606000
1       -4.718114000      0.683591000      2.579373000
6       -3.237187000      2.167113000      3.100002000
1       -3.890258000      2.680225000      3.801640000
6       -1.947081000      2.610121000      2.901912000
1       -1.579251000      3.478749000      3.436577000
6       -1.097166000      1.901671000      2.005770000
6        0.265409000      2.258487000      1.755730000
6        0.896526000      3.403300000      2.318452000
1        0.358205000      4.042364000      3.009544000
6        2.189075000      3.711412000      1.950833000
1        2.673099000      4.601076000      2.346145000
6        2.884744000      2.876388000      1.048568000
1        3.879603000      3.151287000      0.725839000
6        2.256961000      1.713462000      0.557208000
6        3.008665000      0.795487000     -0.346084000
6        4.423664000      0.870049000     -0.326709000
1        4.874785000      1.505246000      0.422161000
6        5.265768000      0.172292000     -1.189145000
6        4.644661000     -0.667967000     -2.134885000
6        3.267326000     -0.813613000     -2.155401000
1        2.796953000     -1.495951000     -2.859059000
6        2.410872000     -0.128162000     -1.256545000
6       -6.981213000     -2.000299000     -0.248490000
6       -7.382327000     -1.974597000     -1.740344000
1       -6.936347000     -2.809358000     -2.290821000
1       -7.053348000     -1.042799000     -2.214893000
6       -7.698788000     -0.840072000      0.461034000
1       -7.422399000      0.130836000      0.035183000
1       -8.782330000     -0.956959000      0.347936000
1       -7.475968000     -0.818519000      1.533635000
1       -8.471850000     -2.045728000     -1.845806000
1        5.243883000     -1.235005000     -2.842235000
6        6.795853000      0.304306000     -1.154819000
6        7.286035000      0.865138000     -2.508746000
1        7.011852000      0.206363000     -3.339326000
1        6.850100000      1.852211000     -2.702020000
1        8.378103000      0.968307000     -2.507923000
6        7.443364000     -1.078462000     -0.922769000
1        8.536686000     -0.990946000     -0.931888000
1        7.142781000     -1.492506000      0.045368000
1        7.158377000     -1.794281000     -1.700361000
6        7.277338000      1.248671000     -0.040770000
1        6.892600000      2.265907000     -0.173201000
1        6.973384000      0.894739000      0.950584000
1        8.371640000      1.302470000     -0.054870000
6       -7.467675000     -3.324594000      0.380537000
1       -8.557514000     -3.411946000      0.292780000
1       -7.021472000     -4.193973000     -0.113251000
1       -7.206759000     -3.369135000      1.444362000
6       -1.487880000      3.331125000     -1.090088000
6       -0.655706000      2.489255000     -1.813432000
6       -1.126685000      1.315437000     -2.429875000
6       -2.504889000      1.071554000     -2.322025000
6       -3.349993000      1.911320000     -1.607183000
6       -2.841350000      3.037464000     -0.973335000
9        0.647454000      2.819512000     -1.934557000
9       -0.992696000      4.444062000     -0.508591000
9       -3.657038000      3.849236000     -0.266898000
9       -4.668882000      1.638964000     -1.524830000
9       -3.033028000     -0.025463000     -2.908090000
8       -0.319717000      0.490413000     -3.104446000
1        0.377851000      0.076483000     -2.407310000
1       -0.510594000     -2.704255000      0.087952000
8        0.209702000     -3.496585000      0.288094000
6        1.341739000     -2.982945000      0.760303000
6        2.577230000     -3.285398000      0.165761000
9        2.607229000     -4.090404000     -0.922808000
9        4.939231000     -3.133523000      0.044709000
6        3.781215000     -2.780777000      0.639704000
6        3.794024000     -1.913030000      1.723353000
9        4.956591000     -1.399922000      2.181303000
6        2.591191000     -1.591789000      2.340905000
9        2.589308000     -0.758671000      3.404396000
6        1.397801000     -2.134954000      1.883468000
9        0.272146000     -1.889749000      2.593986000
65
Niptbudhbpy_Ldissoc_S_half_C_m1  E(UB3LYP) =  -2929.88999103 
Ni      0.639000    0.368000   -0.329000
O       5.891000    0.708000   -1.082000
O      -0.625000   -0.908000   -0.861000
N       2.002000    1.672000    0.096000
N      -0.612000    1.824000    0.037000
C       5.073000   -0.201000   -0.699000
C       5.344000   -1.600000   -0.919000
H       6.273000   -1.845000   -1.432000
C       4.494000   -2.612000   -0.507000
H       4.783000   -3.643000   -0.705000
C       3.280000   -2.347000    0.172000
C       2.976000   -1.003000    0.375000
H       2.083000   -0.745000    0.944000
C       3.803000    0.066000   -0.046000
C       3.342000    1.441000    0.169000
C       4.217000    2.511000    0.447000
H       5.279000    2.313000    0.469000
C       3.703000    3.780000    0.684000
H       4.371000    4.604000    0.918000
C       2.322000    3.994000    0.631000
H       1.908000    4.977000    0.818000
C       1.496000    2.913000    0.328000
C       0.020000    3.014000    0.206000
C      -0.682000    4.215000    0.225000
H      -0.172000    5.162000    0.353000
C      -2.066000    4.169000    0.033000
H      -2.643000    5.088000    0.008000
C      -2.702000    2.948000   -0.148000
H      -3.767000    2.929000   -0.334000
C      -1.956000    1.746000   -0.120000
C      -2.601000    0.426000   -0.260000
C      -3.998000    0.347000   -0.008000
H      -4.490000    1.243000    0.346000
C      -4.760000   -0.804000   -0.154000
C      -4.076000   -1.962000   -0.593000
C      -2.715000   -1.944000   -0.828000
H      -2.199000   -2.845000   -1.147000
C      -1.913000   -0.779000   -0.648000
C       2.394000   -3.503000    0.658000
C       1.936000   -4.346000   -0.553000
H       2.789000   -4.763000   -1.098000
H       1.352000   -3.737000   -1.252000
C       1.141000   -3.007000    1.399000
H       0.508000   -2.385000    0.756000
H       0.547000   -3.867000    1.727000
H       1.402000   -2.425000    2.290000
H       1.308000   -5.183000   -0.223000
H      -4.618000   -2.893000   -0.735000
C      -6.264000   -0.864000    0.144000
C      -6.528000   -1.898000    1.261000
H      -6.188000   -2.898000    0.973000
H      -6.007000   -1.617000    2.183000
H      -7.601000   -1.959000    1.480000
C      -7.025000   -1.295000   -1.130000
H      -8.102000   -1.351000   -0.930000
H      -6.866000   -0.574000   -1.940000
H      -6.698000   -2.278000   -1.482000
C      -6.825000    0.492000    0.603000
H      -6.349000    0.838000    1.527000
H      -6.693000    1.267000   -0.161000
H      -7.899000    0.396000    0.797000
C       3.197000   -4.408000    1.620000
H       2.577000   -5.244000    1.967000
H       4.083000   -4.829000    1.134000
H       3.529000   -3.844000    2.499000
78
Niptbudhbpy_Ldissoc_inner_C6F5OH_S_half_C_m1  E(UB3LYP) =  -3733.59826473
28       0.015492000      0.390896000     -0.821054000
8        1.200474000     -1.065009000     -0.491044000
8       -5.242438000      1.024685000      0.048188000
7        1.390453000      1.793300000     -0.835660000
7       -1.233351000      1.855440000     -1.023123000
6        2.509286000     -0.931811000     -0.279640000
6        3.201818000     -2.108955000      0.102756000
1        2.621443000     -3.025284000      0.167714000
6        4.553444000     -2.119585000      0.392260000
1        5.018654000     -3.055511000      0.688107000
6        5.318467000     -0.936114000      0.319826000
6        4.649787000      0.214619000     -0.077930000
1        5.210402000      1.136801000     -0.111570000
6        3.269036000      0.273567000     -0.407651000
6        2.727530000      1.587538000     -0.828950000
6        3.576203000      2.652085000     -1.212633000
1        4.644334000      2.506008000     -1.299472000
6        3.042414000      3.899223000     -1.504626000
1        3.698100000      4.713280000     -1.797800000
6        1.661638000      4.101784000     -1.432837000
1        1.229065000      5.069089000     -1.657650000
6        0.859894000      3.011298000     -1.111496000
6       -0.623303000      3.065281000     -1.077095000
6       -1.351633000      4.252985000     -1.071039000
1       -0.850989000      5.213420000     -1.090001000
6       -2.746665000      4.170888000     -1.010729000
1       -3.342584000      5.078851000     -0.996003000
6       -3.369129000      2.929363000     -0.976661000
1       -4.444006000      2.827603000     -0.921443000
6       -2.590667000      1.751748000     -1.003169000
6       -3.163692000      0.404751000     -1.021649000
6       -2.411346000     -0.648692000     -1.601353000
1       -1.491845000     -0.376373000     -2.122840000
6       -2.824705000     -1.976320000     -1.633349000
6       -4.074828000     -2.252150000     -1.024132000
6       -4.854678000     -1.257373000     -0.468444000
1       -5.811199000     -1.504322000     -0.012678000
6       -4.472605000      0.133914000     -0.452935000
6        6.809434000     -0.958222000      0.683383000
6        6.972681000     -1.419356000      2.148577000
1        6.556847000     -2.420050000      2.304388000
1        6.463409000     -0.730591000      2.832513000
6        7.469689000      0.422293000      0.535631000
1        7.010675000      1.166554000      1.195805000
1        8.529545000      0.349631000      0.802825000
1        7.410312000      0.793953000     -0.493462000
1        8.034152000     -1.449767000      2.422280000
1       -4.443053000     -3.275402000     -0.999122000
6       -2.032163000     -3.103119000     -2.310128000
6       -2.902317000     -3.768444000     -3.400193000
1       -3.820167000     -4.194654000     -2.982206000
1       -3.187658000     -3.040281000     -4.168696000
1       -2.348970000     -4.579998000     -3.888899000
6       -1.646719000     -4.167469000     -1.258523000
1       -1.090835000     -4.987451000     -1.730494000
1       -1.018256000     -3.730302000     -0.476280000
1       -2.533340000     -4.596876000     -0.779882000
6       -0.741523000     -2.595709000     -2.974401000
1       -0.951559000     -1.848167000     -3.748218000
1       -0.053397000     -2.153573000     -2.247519000
1       -0.225976000     -3.434814000     -3.455720000
6        7.548540000     -1.949055000     -0.243047000
1        8.615196000     -1.981361000      0.009138000
1        7.151230000     -2.964738000     -0.147950000
1        7.455062000     -1.645278000     -1.292107000
6       -2.262709000     -1.594839000      2.093965000
6       -3.204416000     -0.677560000      2.544130000
6       -2.840518000      0.646732000      2.758694000
6       -1.520032000      1.027176000      2.556176000
6       -0.578073000      0.094132000      2.140987000
6       -0.925968000     -1.239020000      1.866335000
9        0.718079000      0.474337000      2.082129000
9       -1.146261000      2.301829000      2.788433000
9       -3.745682000      1.543620000      3.194969000
9       -4.468241000     -1.071965000      2.784978000
9       -2.649206000     -2.872336000      1.895497000
8       -0.040788000     -2.156333000      1.447897000
1        0.522685000     -1.766266000      0.683196000
78
Niptbudhbpy_Ldissoc_outer_C6F5OH_S_half_C_m1  E(UB3LYP) =  -3733.60408343 
28       1.502195000      0.987257000     -0.362671000
8        2.260046000     -0.611935000     -0.949458000
8       -3.351143000      2.323860000      0.562739000
7        3.048907000      1.658241000      0.629201000
7        0.661061000      2.632432000      0.196980000
6        3.407961000     -1.077248000     -0.518226000
6        3.735339000     -2.414306000     -0.892742000
1        3.012301000     -2.934136000     -1.515823000
6        4.891231000     -3.047288000     -0.483541000
1        5.066008000     -4.072706000     -0.798019000
6        5.830375000     -2.390560000      0.346600000
6        5.539857000     -1.079251000      0.695251000
1        6.229716000     -0.565125000      1.349086000
6        4.377887000     -0.371362000      0.280124000
6        4.251296000      1.037539000      0.702467000
6        5.357486000      1.777780000      1.188252000
1        6.349115000      1.345750000      1.197352000
6        5.186539000      3.078895000      1.635912000
1        6.039111000      3.639469000      2.006791000
6        3.920910000      3.674744000      1.594373000
1        3.775316000      4.692240000      1.936252000
6        2.872727000      2.932406000      1.063158000
6        1.493600000      3.450943000      0.894080000
6        1.048321000      4.667799000      1.409789000
1        1.715987000      5.305440000      1.976607000
6       -0.277956000      5.044005000      1.193206000
1       -0.647385000      5.987100000      1.583406000
6       -1.122543000      4.204120000      0.471341000
1       -2.153714000      4.474386000      0.286220000
6       -0.626275000      2.993044000     -0.028607000
6       -1.433167000      2.050014000     -0.831882000
6       -0.830906000      1.410605000     -1.935921000
1        0.174706000      1.722362000     -2.203070000
6       -1.484999000      0.451051000     -2.710706000
6       -2.810350000      0.146527000     -2.348106000
6       -3.439792000      0.770825000     -1.276782000
1       -4.464032000      0.514844000     -1.028720000
6       -2.766806000      1.730037000     -0.494960000
6        7.087900000     -3.131239000      0.821841000
6        6.676338000     -4.386734000      1.622450000
1        6.074498000     -5.071909000      1.016647000
1        6.088343000     -4.110193000      2.505297000
6        7.978164000     -2.258024000      1.721114000
1        7.453565000     -1.942084000      2.629745000
1        8.860097000     -2.830754000      2.028282000
1        8.329036000     -1.360908000      1.198910000
1        7.565588000     -4.931684000      1.961705000
1       -3.372608000     -0.588930000     -2.916022000
6       -0.828023000     -0.245454000     -3.909947000
6       -1.625346000      0.079040000     -5.192189000
1       -2.664416000     -0.258116000     -5.116808000
1       -1.632101000      1.158261000     -5.384222000
1       -1.171782000     -0.418670000     -6.057711000
6       -0.838167000     -1.773255000     -3.681418000
1       -0.370448000     -2.285458000     -4.530651000
1       -0.280943000     -2.035906000     -2.775584000
1       -1.857101000     -2.159674000     -3.576980000
6        0.629539000      0.200756000     -4.113558000
1        0.700484000      1.274560000     -4.320980000
1        1.247942000     -0.024123000     -3.238111000
1        1.054377000     -0.330387000     -4.972589000
6        7.920601000     -3.567409000     -0.404343000
1        8.818827000     -4.108410000     -0.082950000
1        7.350186000     -4.228430000     -1.064953000
1        8.238017000     -2.696216000     -0.989104000
6       -4.658888000     -1.011295000      1.567964000
6       -4.839379000     -2.386120000      1.565521000
6       -6.086057000     -2.936105000      1.287947000
6       -7.141942000     -2.072904000      1.013382000
6       -6.950533000     -0.699857000      1.015057000
6       -5.698615000     -0.078895000      1.288043000
9       -8.019604000      0.092768000      0.730455000
9       -8.365008000     -2.586510000      0.737995000
9       -6.268883000     -4.280536000      1.285475000
9       -3.796363000     -3.206300000      1.837409000
9       -3.418448000     -0.532653000      1.855293000
8       -5.535838000      1.200846000      1.271605000
1       -4.207665000      1.841461000      0.839118000
65
Niptbudhbpy_Ldissoc_S_1_C_m2  E(UB3LYP) =  -2929.96990394
Ni      0.625000    0.372000   -0.316000
O       5.898000    0.692000   -1.207000
O      -0.634000   -0.936000   -0.807000
N       1.999000    1.659000    0.080000
N      -0.634000    1.811000    0.031000
C       5.085000   -0.202000   -0.776000
C       5.358000   -1.606000   -0.962000
H       6.275000   -1.857000   -1.493000
C       4.529000   -2.616000   -0.499000
H       4.821000   -3.650000   -0.677000
C       3.334000   -2.337000    0.200000
C       3.028000   -0.985000    0.371000
H       2.138000   -0.716000    0.937000
C       3.830000    0.081000   -0.097000
C       3.350000    1.465000    0.107000
C       4.223000    2.537000    0.332000
H       5.288000    2.354000    0.309000
C       3.691000    3.830000    0.548000
H       4.361000    4.669000    0.723000
C       2.324000    4.028000    0.537000
H       1.910000    5.018000    0.696000
C       1.458000    2.925000    0.307000
C       0.030000    3.014000    0.257000
C      -0.723000    4.212000    0.395000
H      -0.225000    5.156000    0.591000
C      -2.095000    4.159000    0.250000
H      -2.684000    5.070000    0.323000
C      -2.746000    2.929000   -0.001000
H      -3.817000    2.918000   -0.150000
C      -1.980000    1.744000   -0.070000
C      -2.619000    0.412000   -0.247000
C      -4.019000    0.323000   -0.027000
H      -4.522000    1.215000    0.317000
C      -4.783000   -0.828000   -0.195000
C      -4.091000   -1.985000   -0.620000
C      -2.725000   -1.960000   -0.824000
H      -2.199000   -2.860000   -1.133000
C      -1.924000   -0.795000   -0.625000
C       2.457000   -3.480000    0.733000
C       1.974000   -4.355000   -0.446000
H       2.817000   -4.788000   -0.996000
H       1.379000   -3.764000   -1.150000
C       1.218000   -2.964000    1.483000
H       0.573000   -2.358000    0.838000
H       0.629000   -3.816000    1.845000
H       1.496000   -2.360000    2.355000
H       1.351000   -5.182000   -0.083000
H      -4.629000   -2.916000   -0.779000
C      -6.294000   -0.885000    0.068000
C      -6.588000   -1.922000    1.174000
H      -6.244000   -2.922000    0.890000
H      -6.089000   -1.646000    2.110000
H      -7.667000   -1.982000    1.368000
C      -7.028000   -1.308000   -1.224000
H      -8.110000   -1.363000   -1.049000
H      -6.849000   -0.585000   -2.028000
H      -6.696000   -2.291000   -1.573000
C      -6.863000    0.471000    0.519000
H      -6.407000    0.813000    1.455000
H      -6.713000    1.248000   -0.238000
H      -7.941000    0.376000    0.690000
C       3.277000   -4.362000    1.702000
H       2.664000   -5.189000    2.082000
H       4.155000   -4.794000    1.210000
H       3.626000   -3.776000    2.560000
78
Niptbudhbpy_Ldissoc_inner_C6F5OH_S_1_C_m2  E(UB3LYP) =  -3733.68065672  
28       0.172498000      0.141094000     -0.560621000
8       -1.156781000      1.078013000      0.486238000
8        5.648124000      0.549183000     -0.910138000
7       -0.965170000     -1.379267000     -0.990686000
7        1.600737000     -0.869081000     -1.372832000
6       -2.463224000      0.842022000      0.343423000
6       -3.342420000      1.848975000      0.810529000
1       -2.889885000      2.726101000      1.265927000
6       -4.719104000      1.755642000      0.681749000
1       -5.336809000      2.570677000      1.048684000
6       -5.312003000      0.636471000      0.063893000
6       -4.449634000     -0.367214000     -0.371986000
1       -4.874087000     -1.230145000     -0.865915000
6       -3.039995000     -0.331173000     -0.233941000
6       -2.272063000     -1.526588000     -0.686956000
6       -2.890983000     -2.784387000     -0.801658000
1       -3.918019000     -2.933065000     -0.495634000
6       -2.142071000     -3.875775000     -1.307587000
1       -2.616914000     -4.847411000     -1.417774000
6       -0.815918000     -3.711896000     -1.651015000
1       -0.241788000     -4.547840000     -2.036468000
6       -0.201554000     -2.443946000     -1.462151000
6        1.185924000     -2.159855000     -1.682057000
6        2.134383000     -3.113300000     -2.138434000
1        1.823413000     -4.129697000     -2.355355000
6        3.455056000     -2.736806000     -2.282621000
1        4.190979000     -3.459931000     -2.626491000
6        3.859374000     -1.415693000     -1.978850000
1        4.888706000     -1.095442000     -2.050733000
6        2.907136000     -0.494946000     -1.518168000
6        3.249179000      0.889143000     -1.129796000
6        2.215671000      1.856741000     -1.070912000
1        1.248856000      1.573702000     -1.497018000
6        2.369151000      3.158759000     -0.593908000
6        3.657131000      3.491065000     -0.113568000
6        4.714465000      2.601961000     -0.197782000
1        5.701989000      2.895707000      0.154351000
6        4.605070000      1.280768000     -0.766867000
6       -6.835859000      0.569611000     -0.112770000
6       -7.518088000      0.650754000      1.270876000
1       -7.264762000      1.579698000      1.791902000
1       -7.211271000     -0.188217000      1.906206000
6       -7.290869000     -0.730147000     -0.796712000
1       -7.008820000     -1.615657000     -0.216353000
1       -8.382201000     -0.728940000     -0.893567000
1       -6.868023000     -0.831490000     -1.802337000
1       -8.608700000      0.614459000      1.160912000
1        3.837033000      4.473342000      0.318044000
6        1.227214000      4.185143000     -0.543273000
6        1.699966000      5.544477000     -1.103899000
1        2.531000000      5.962120000     -0.526904000
1        2.028788000      5.444551000     -2.145224000
1        0.879376000      6.271901000     -1.075398000
6        0.785411000      4.375940000      0.925796000
1       -0.024458000      5.113734000      0.996825000
1        0.425240000      3.430253000      1.343398000
1        1.618002000      4.727096000      1.545982000
6        0.002451000      3.740592000     -1.362377000
1        0.265746000      3.561978000     -2.411674000
1       -0.451125000      2.831715000     -0.957443000
1       -0.758156000      4.530074000     -1.338074000
6       -7.306503000      1.761082000     -0.976193000
1       -8.395101000      1.732123000     -1.106946000
1       -7.049426000      2.719515000     -0.513570000
1       -6.842966000      1.729485000     -1.969036000
6        2.227578000     -0.108791000      2.214751000
6        3.037094000     -1.185014000      1.871055000
6        2.472111000     -2.427662000      1.614411000
6        1.097107000     -2.592214000      1.734578000
6        0.300767000     -1.513239000      2.090773000
6        0.835682000     -0.233962000      2.321491000
9       -1.027367000     -1.705712000      2.226979000
9        0.545933000     -3.804153000      1.521482000
9        3.254343000     -3.471305000      1.272082000
9        4.370955000     -1.029319000      1.786663000
9        2.804462000      1.094100000      2.419466000
8        0.061245000      0.815155000      2.646640000
1       -0.556972000      0.996896000      1.830650000
78
Niptbudhbpy_Ldissoc_outer_C6F5OH_S_1_C_m2  E(UB3LYP) =  -3733.68884152 
Ni     -1.533000   -0.973000   -0.360000
O      -2.296000    0.634000   -0.948000
O       3.342000   -2.340000    0.561000
N      -3.081000   -1.659000    0.597000
N      -0.672000   -2.612000    0.147000
C      -3.451000    1.083000   -0.518000
C      -3.791000    2.418000   -0.891000
H      -3.072000    2.943000   -1.515000
C      -4.950000    3.047000   -0.481000
H      -5.132000    4.071000   -0.796000
C      -5.881000    2.383000    0.351000
C      -5.576000    1.072000    0.698000
H      -6.262000    0.551000    1.351000
C      -4.415000    0.367000    0.282000
C      -4.285000   -1.052000    0.707000
C      -5.383000   -1.774000    1.228000
H      -6.373000   -1.342000    1.268000
C      -5.187000   -3.094000    1.689000
H      -6.028000   -3.644000    2.105000
C      -3.944000   -3.691000    1.611000
H      -3.795000   -4.706000    1.964000
C      -2.872000   -2.965000    1.026000
C      -1.551000   -3.471000    0.814000
C      -1.093000   -4.749000    1.235000
H      -1.768000   -5.416000    1.762000
C       0.208000   -5.133000    0.983000
H       0.562000   -6.109000    1.305000
C       1.084000   -4.250000    0.301000
H       2.111000   -4.523000    0.096000
C       0.605000   -3.005000   -0.100000
C       1.437000   -2.032000   -0.855000
C       0.858000   -1.355000   -1.948000
H      -0.152000   -1.642000   -2.223000
C       1.527000   -0.378000   -2.691000
C       2.849000   -0.092000   -2.307000
C       3.457000   -0.749000   -1.241000
H       4.479000   -0.506000   -0.971000
C       2.767000   -1.722000   -0.493000
C      -7.144000    3.112000    0.831000
C      -6.743000    4.369000    1.635000
H      -6.148000    5.061000    1.029000
H      -6.151000    4.096000    2.516000
C      -8.025000    2.229000    1.731000
H      -7.495000    1.915000    2.637000
H      -8.911000    2.793000    2.042000
H      -8.369000    1.330000    1.207000
H      -7.637000    4.906000    1.977000
H       3.425000    0.654000   -2.847000
C       0.884000    0.360000   -3.873000
C       1.689000    0.073000   -5.159000
H       2.729000    0.402000   -5.066000
H       1.693000   -1.000000   -5.385000
H       1.245000    0.599000   -6.013000
C       0.899000    1.880000   -3.598000
H       0.440000    2.421000   -4.433000
H       0.338000    2.117000   -2.687000
H       1.920000    2.257000   -3.474000
C      -0.574000   -0.072000   -4.103000
H      -0.649000   -1.138000   -4.345000
H      -1.198000    0.127000   -3.225000
H      -0.990000    0.489000   -4.947000
C      -7.985000    3.545000   -0.390000
H      -8.888000    4.077000   -0.065000
H      -7.422000    4.212000   -1.051000
H      -8.296000    2.672000   -0.977000
H       4.194000   -1.870000    0.843000
C       4.710000    0.987000    1.616000
C       4.904000    2.359000    1.611000
C       6.151000    2.898000    1.313000
C       7.193000    2.024000    1.020000
C       6.989000    0.653000    1.025000
C       5.735000    0.043000    1.318000
F       8.046000   -0.149000    0.721000
F       8.417000    2.526000    0.724000
F       6.347000    4.241000    1.307000
F       3.873000    3.190000    1.900000
F       3.469000    0.520000    1.923000
O       5.557000   -1.233000    1.304000 