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H       -0.119122000      1.354843000      4.456271000
H       -1.465086000      1.671316000      3.338837000
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15
MMA, -345.6586895
C        0.246862000     -0.396276000     -0.000051000
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O        1.081116000      0.665025000      0.000157000
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1a, -2667.878818
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H       -4.593975000     -1.839292000      3.395306000
H       -5.335859000     -0.776728000      2.186120000
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C       -2.063211000     -0.727927000      3.143941000
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H        1.728523000      0.325421000      0.915024000
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H       -2.057966000      2.508727000      1.853172000
H       -2.210584000      4.248732000      2.144687000
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H        1.576840000      2.377829000      3.088677000
H        0.274349000      1.359523000      2.437137000
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H        1.190019000      4.775797000      3.632741000
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H       -0.436811000      5.014430000     -3.573317000
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H        0.377782000      2.210174000     -4.655133000
H        1.336356000      1.652927000     -3.274965000
Sc      -1.166939000     -0.028955000      0.040580000
C        0.396677000     -1.980104000     -2.004393000
O       -0.214740000     -1.007623000     -1.357642000
O       -0.389065000     -2.985329000     -2.474865000
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H       -1.291243000     -1.945230000     -4.038887000
H       -2.017185000     -3.502590000     -3.549405000
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C        2.610594000     -0.908737000     -1.757263000
H        3.436547000     -0.763630000     -2.467261000
H        2.048031000      0.033840000     -1.744043000
C        2.375988000     -3.179664000     -2.960996000
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H        3.043977000     -2.795961000     -3.745753000
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139
1b, -3013.564548
P       -3.853029000     -0.712576000     -0.044633000
O        0.288940000      1.516000000      0.256264000
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H        4.741689000     -0.902558000     -3.324695000
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C       -0.889384000     -1.025857000     -4.326944000
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H       -0.446208000     -0.761040000     -5.288578000
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H       -2.092050000     -1.732797000     -2.502535000
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139
1d, -3013.587011
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N       -0.083212000     -0.454707000      1.970940000
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109
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124
2A, -2255.825967
Sc       0.013628000     -0.180248000      0.204464000
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22
PEt3, -578.8889801
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H       -1.353273000      0.792908000      1.245525000
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H        1.792395000      1.201403000      1.398099000
146
2B, -2834.718679
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P        7.534658000      0.331437000     -0.856261000
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146
2TSBC, -2834.715171, -182.27i
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270
2TSDE, -5090.552692, -313.12i
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H       -6.212696000     -2.733713000      5.720080000
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H       -4.260795000     -0.156225000      3.781783000
H       -3.416488000     -1.696138000      3.754929000
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H       -3.791142000      3.810588000      0.159227000
H       -5.353638000      4.534615000      0.518666000
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H       -7.209064000      4.417148000     -1.313359000
H       -6.741818000      4.120462000     -2.983328000
270
2E, -5090.582268
Sc       4.876508000     -0.471986000      0.042522000
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H       -6.982228000      2.824894000      1.190474000
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H       -3.767674000      3.704990000      0.005803000
H       -5.321981000      4.519427000     -0.138026000
C       -4.161257000      5.186048000     -2.388015000
H       -3.287739000      5.516609000     -1.838199000
H       -3.961450000      5.291784000     -3.448906000
H       -4.978472000      5.853702000     -2.132883000
C       -5.927217000      3.474973000     -2.729308000
H       -6.241687000      2.449533000     -2.595364000
H       -6.690396000      4.132809000     -2.326339000
H       -5.836121000      3.668602000     -3.793449000
161
2F, -3180.412981
P       -5.929636000     -1.342459000      0.284228000
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Sc       1.580323000      0.182989000     -0.287044000
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285
2G, -5436.242244
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H       -9.393460000      2.890448000     -1.727884000
H       -8.043231000      3.325749000     -2.767321000
C       -8.115069000     -0.003006000      4.156113000
H       -8.371020000     -0.584398000      3.277440000
H       -7.616358000     -0.655035000      4.867265000
H       -9.036512000      0.349512000      4.607137000
C       -6.844297000      1.971325000      5.089224000
H       -6.266029000      2.861071000      4.859748000
H       -7.726060000      2.271263000      5.640698000
H       -6.250707000      1.339862000      5.742783000
C       -5.838007000      0.652196000      3.269525000
H       -5.959664000     -0.098673000      2.502836000
H       -5.234526000      1.461662000      2.879253000
H       -5.297919000      0.185418000      4.087203000
C       -3.886229000      1.429500000     -1.939560000
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H       -3.023805000      0.884947000     -1.570134000
H       -3.645829000      2.487697000     -1.934608000
C       -3.065388000      1.405887000     -4.285200000
H       -2.113056000      1.027167000     -3.930033000
H       -3.210304000      1.074926000     -5.307777000
H       -3.009746000      2.490188000     -4.288104000
C       -5.502627000      1.715368000     -3.886499000
H       -6.381107000      1.428064000     -3.326346000
H       -5.366764000      2.788231000     -3.797239000
H       -5.672864000      1.478969000     -4.931992000
P        2.480271000      5.871931000     -1.411915000
O       -0.543193000      3.189329000      0.928924000
O        1.402851000      4.174832000      1.465997000
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C        1.152414000      3.325353000     -0.776980000
C        2.468586000      4.084898000     -1.042746000
H        2.959917000      3.610766000     -1.903842000
H        3.146350000      3.922061000     -0.197148000
C        0.929951000      4.251036000      2.821296000
H       -0.007232000      4.811147000      2.869330000
H        1.717610000      4.755402000      3.380636000
H        0.770878000      3.245453000      3.216636000
C        0.050495000      3.603190000     -1.808313000
H       -0.783297000      2.916649000     -1.644342000
H        0.428002000      3.442605000     -2.824285000
H       -0.360346000      4.618340000     -1.734987000
C        1.506246000      6.898482000     -0.244803000
H        1.207811000      7.797674000     -0.797232000
H        0.588361000      6.344294000     -0.022621000
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H        2.593883000      6.401292000      1.582782000
H        1.548992000      7.821799000      1.701191000
H        3.088640000      7.942134000      0.848112000
C        4.217937000      6.448665000     -1.353670000
H        4.191203000      7.544495000     -1.402547000
H        4.602218000      6.186407000     -0.360857000
C        5.123951000      5.877608000     -2.447679000
H        5.181365000      4.787003000     -2.405604000
H        6.139212000      6.261559000     -2.309523000
H        4.795631000      6.167905000     -3.450700000
C        1.853595000      6.186659000     -3.107318000
H        2.359690000      5.467593000     -3.762800000
H        0.792974000      5.917126000     -3.116868000
C        2.050599000      7.617560000     -3.615178000
H        1.528642000      8.354091000     -2.995809000
H        1.641171000      7.698775000     -4.626873000
H        3.106635000      7.899453000     -3.665274000
285
2TSGH, -5436.235637, -318.99i
Sc      -4.854617000     -1.011350000     -0.060915000
O       -3.220607000      0.294717000     -0.106364000
O       -2.032018000      1.646686000      1.294142000
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O       -4.943007000     -1.342206000      1.916763000
O       -4.733154000     -2.753723000     -0.945236000
C       -2.300367000      1.161778000      0.058258000
C       -1.433008000      1.626005000     -0.963282000
C       -0.331633000      2.618211000     -0.665960000
H        0.467083000      2.421211000     -1.388401000
H        0.091625000      2.401668000      0.320291000
C       -2.626741000      1.084757000      2.468852000
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H       -3.119611000      1.896288000      3.011847000
H       -1.819838000      0.680538000      3.086957000
C       -1.960485000      1.584418000     -2.379870000
H       -2.552548000      0.687364000     -2.556984000
H       -1.138009000      1.608134000     -3.102785000
H       -2.617690000      2.439124000     -2.593664000
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C       -6.395906000     -2.008236000      3.718248000
C       -6.777247000     -2.987279000      4.613159000
H       -7.690825000     -2.880408000      5.174201000
C       -6.020071000     -4.126648000      4.818736000
H       -6.353718000     -4.893520000      5.502676000
C       -4.814511000     -4.234546000      4.175926000
H       -4.207039000     -5.102685000      4.378882000
C       -4.346798000     -3.280744000      3.269823000
C       -7.268734000     -0.719544000      3.624779000
C       -2.895617000     -3.571386000      2.757329000
C       -6.133265000      1.228941000     -1.842145000
C       -5.914684000      2.591356000     -1.453799000
C       -5.500713000      3.500007000     -2.416326000
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H       -5.960925000      1.730449000     -5.207664000
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C       -6.308021000      3.101475000     -0.036514000
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Sc       5.332771000     -0.249837000     -0.015448000
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O        2.047097000      0.726412000     -2.216233000
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O        6.206425000     -0.027880000     -1.823311000
O        5.810466000     -2.041829000      0.576581000
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C        1.042907000     -0.058297000     -0.256227000
C       -0.181014000     -0.146806000     -0.940179000
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H       -0.158509000     -0.138668000     -2.024905000
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H        3.096878000      2.407762000     -2.791243000
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C        1.123782000     -0.372362000      1.216375000
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H        0.302829000      0.116154000      1.753993000
H        2.061847000     -0.016329000      1.647104000
C        7.150446000     -0.526443000     -2.644102000
C        8.348808000      0.236967000     -2.889317000
C        9.425761000     -0.365636000     -3.504735000
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C        8.174003000     -2.335879000     -3.888873000
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C        7.033763000     -1.786641000     -3.298547000
C        8.445753000      1.750533000     -2.537110000
C        5.747093000     -2.657782000     -3.476169000
C        4.583061000      1.870608000      2.268420000
C        4.269397000      3.230209000      1.920106000
C        3.234271000      3.874434000      2.573899000
H        2.967071000      4.878947000      2.288768000
C        2.536332000      3.283157000      3.607135000
H        1.717444000      3.796917000      4.088434000
C        2.979884000      2.068352000      4.085751000
H        2.501099000      1.663742000      4.963398000
C        4.021145000      1.371355000      3.493402000
C        5.139491000      4.030801000      0.909770000
C        4.581529000      0.117457000      4.228170000
C        6.141367000     -3.055016000      1.404168000
C        5.187975000     -4.029170000      1.814736000
C        5.557791000     -4.938412000      2.806683000
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C        6.802212000     -4.942639000      3.382321000
H        7.046120000     -5.646109000      4.165435000
C        7.762099000     -4.072260000      2.898108000
H        8.752808000     -4.136469000      3.315633000
C        7.488129000     -3.155918000      1.900448000
C        3.763805000     -4.299557000      1.217718000
C        8.683505000     -2.353001000      1.291136000
C       -7.696013000      0.023817000     -5.209531000
H       -8.405546000     -0.755080000     -5.470793000
H       -8.197492000      0.981323000     -5.302885000
H       -6.886001000     -0.015689000     -5.929516000
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H       -8.197788000     -0.464483000     -1.826217000
H       -9.056439000      0.576812000     -2.951595000
C       -6.426329000     -1.561330000     -3.769611000
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H       -7.056240000     -2.348281000     -4.172323000
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H       -6.807182000      4.957864000      0.974526000
H       -5.452027000      5.130019000     -0.126043000
C       -7.718491000      2.553480000      0.318584000
H       -7.731068000      1.473375000      0.263810000
H       -8.003028000      2.856092000      1.321474000
H       -8.455256000      2.940787000     -0.377848000
C       -5.301388000      2.687698000      1.063686000
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H       -4.296926000      2.997578000      0.800394000
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H       -1.269511000      8.499844000      0.392306000
H       -0.918417000      7.365479000     -0.907349000
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H       -2.899609000      8.694899000     -1.522830000
H       -3.735188000      8.283382000     -0.024925000
C       -3.174763000      6.358476000      2.069857000
H       -3.241622000      7.395546000      2.421714000
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H       -4.208638000      5.519137000      3.763813000
H       -2.456379000      5.533929000      3.973482000
C       -0.232352000      6.472736000      2.220289000
H       -0.143494000      5.547717000      2.802719000
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285
2H, -5436.262288
Sc      -4.691268000     -1.035878000     -0.063173000
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H       -1.139452000      8.568176000      0.379053000
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H       -2.961952000      8.830626000     -1.335189000
H       -3.639029000      8.375788000      0.228618000
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H       -2.995824000      7.388139000      2.518371000
H       -3.797582000      6.178035000      1.526461000
C       -2.880403000      5.369628000      3.323047000
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H       -3.794380000      5.477306000      3.914738000
H       -2.032348000      5.546965000      3.991566000
C        0.021351000      6.562110000      2.110145000
H        0.163354000      5.638693000      2.684523000
H        0.888790000      6.647404000      1.450038000
C       -0.063632000      7.775079000      3.041037000
H       -0.190513000      8.714452000      2.493025000
H        0.871632000      7.853224000      3.603655000
H       -0.876466000      7.688758000      3.768104000
109
3, -1894.954234
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O        2.165913000     -0.027297000      0.082709000
O       -1.107114000     -1.861516000      0.082739000
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C        5.598442000     -0.567998000      1.154612000
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C        6.302040000     -0.032471000      0.093016000
H        7.382578000     -0.041844000      0.095230000
C        5.614660000      0.518087000     -0.966805000
H        6.189283000      0.932769000     -1.778992000
C        4.227106000      0.551444000     -1.007835000
C        3.473225000     -1.199189000      2.409724000
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C       -3.291940000     -4.563838000      1.153949000
H       -3.937210000     -4.840675000      1.972183000
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C       -0.715170000     -3.654208000     -2.237392000
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146
3B, -2819.538874
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H       -8.353697000     -6.467756000      3.433513000
C       -6.646685000     -5.224446000      3.081774000
H       -5.964257000     -6.043169000      3.246044000
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C       -9.503019000     -1.975537000      2.805017000
C       -4.619671000     -3.723057000      2.781623000
C       -7.684146000      2.655794000     -0.566393000
C       -7.493100000      3.647907000      0.457919000
C       -7.366303000      4.976586000      0.090150000
H       -7.190510000      5.727889000      0.843443000
C       -7.474061000      5.393518000     -1.220864000
H       -7.357551000      6.435841000     -1.477316000
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H       -7.975604000      4.821723000     -3.193646000
C       -7.962336000      3.122824000     -1.900123000
C       -7.540699000      3.275775000      1.970421000
C       -8.472040000      2.151607000     -3.006272000
C       -5.873910000     -2.817375000     -2.825251000
C       -4.698351000     -2.840678000     -3.646651000
C       -4.656934000     -3.686384000     -4.743564000
H       -3.782243000     -3.710151000     -5.372790000
C       -5.707635000     -4.515213000     -5.072697000
H       -5.646819000     -5.161498000     -5.935991000
C       -6.835600000     -4.512456000     -4.278550000
H       -7.641510000     -5.174655000     -4.549714000
C       -6.954752000     -3.697584000     -3.165188000
C       -3.457067000     -1.947669000     -3.344144000
C       -8.258561000     -3.779557000     -2.312966000
O        4.308902000     -0.916299000     -0.763337000
O        2.619734000     -1.790461000     -1.937984000
O        5.925406000      2.046959000      0.457657000
O        7.938658000     -0.229963000     -2.020903000
O        7.214682000     -1.643933000      1.463600000
C        3.092544000     -1.012126000     -0.986555000
C        2.061641000     -0.267402000     -0.226098000
C        0.783275000     -0.318891000     -0.632545000
H        0.004923000      0.226154000     -0.103870000
H        0.480120000     -0.902176000     -1.495288000
C        3.559271000     -2.510975000     -2.751041000
H        4.230529000     -1.814910000     -3.257497000
H        2.951164000     -3.053899000     -3.473265000
H        4.135086000     -3.203614000     -2.134826000
C        2.533211000      0.520578000      0.959971000
H        2.850277000     -0.141484000      1.771983000
H        1.725157000      1.151891000      1.338410000
H        3.386811000      1.159919000      0.714518000
C        9.132722000     -0.644832000     -2.463901000
C       10.264046000      0.230989000     -2.446574000
C       11.515331000     -0.291676000     -2.730502000
H       12.387147000      0.340891000     -2.681068000
C       11.693414000     -1.613415000     -3.087085000
H       12.683244000     -1.997360000     -3.287374000
C       10.586277000     -2.420217000     -3.244911000
H       10.740871000     -3.429363000     -3.591439000
C        9.303182000     -1.967812000     -2.975303000
C       10.117748000      1.761927000     -2.196612000
C        8.088046000     -2.883155000     -3.310516000
C        5.095590000      3.007116000      0.819665000
C        4.336583000      3.738069000     -0.156308000
C        3.353855000      4.612677000      0.277710000
H        2.755037000      5.145622000     -0.443051000
C        3.113339000      4.845275000      1.615722000
H        2.341054000      5.533957000      1.924183000
C        3.922023000      4.239272000      2.556806000
H        3.759273000      4.482343000      3.594782000
C        4.920681000      3.349730000      2.204705000
C        4.651221000      3.650194000     -1.681547000
C        5.859805000      2.782459000      3.311242000
C        7.627472000     -2.485932000      2.419880000
C        6.737340000     -3.465681000      2.962630000
C        7.200970000     -4.312841000      3.958268000
H        6.546189000     -5.056781000      4.381020000
C        8.489444000     -4.242067000      4.441389000
H        8.819904000     -4.914884000      5.219559000
C        9.352664000     -3.304064000      3.916063000
H       10.356284000     -3.270363000      4.306741000
C        8.967445000     -2.423013000      2.917583000
C        5.263123000     -3.629181000      2.477714000
C       10.019836000     -1.407314000      2.373390000
La      -6.261290000     -0.571470000      0.015028000
La       6.618085000     -0.137608000     -0.135433000
C        8.517850000     -4.194235000     -4.028869000
H        9.078858000     -3.985776000     -4.933102000
H        9.118778000     -4.825369000     -3.383014000
H        7.630533000     -4.753881000     -4.308080000
C        7.132772000     -2.136638000     -4.284703000
H        6.268984000     -2.752732000     -4.514980000
H        6.790941000     -1.200443000     -3.859346000
H        7.647275000     -1.916253000     -5.214430000
C        7.314432000     -3.320551000     -2.035711000
H        6.708191000     -2.508395000     -1.650621000
H        6.641216000     -4.141615000     -2.261325000
H        7.997025000     -3.645437000     -1.256720000
C       11.398744000     -1.536038000      3.083445000
H       11.322624000     -1.335365000      4.146587000
H       11.830790000     -2.520675000      2.943761000
H       12.083315000     -0.810203000      2.655774000
C       10.293544000     -1.664508000      0.866062000
H        9.388899000     -1.619979000      0.273054000
H       10.992888000     -0.932892000      0.474986000
H       10.723792000     -2.651158000      0.729462000
C        9.559437000      0.055756000      2.620883000
H       10.322522000      0.753274000      2.291501000
H        8.640917000      0.294154000      2.098142000
H        9.384344000      0.218609000      3.679284000
C        4.504024000     -4.760543000      3.229542000
H        4.973558000     -5.726342000      3.079302000
H        4.443847000     -4.563391000      4.294220000
H        3.490603000     -4.821104000      2.845010000
C        4.450885000     -2.331122000      2.733596000
H        4.868132000     -1.485584000      2.203684000
H        3.422238000     -2.464119000      2.412723000
H        4.448403000     -2.091168000      3.791838000
C        5.220349000     -4.013154000      0.973499000
H        5.717043000     -3.275525000      0.359178000
H        5.716736000     -4.965078000      0.815469000
H        4.192101000     -4.106667000      0.636763000
C       11.437643000      2.534629000     -2.482581000
H       12.221865000      2.264670000     -1.783707000
H       11.792445000      2.352829000     -3.491159000
H       11.253991000      3.599492000     -2.378886000
C        9.053789000      2.338062000     -3.171267000
H        9.374795000      2.189216000     -4.197342000
H        8.096914000      1.849111000     -3.041770000
H        8.927068000      3.402688000     -3.005479000
C        9.744242000      2.087644000     -0.724409000
H        8.768235000      1.695770000     -0.459173000
H       10.476695000      1.667407000     -0.043570000
H        9.710932000      3.161681000     -0.570560000
C        5.612419000      3.440899000      4.698757000
H        5.732292000      4.518009000      4.654714000
H        4.622708000      3.215860000      5.081073000
H        6.336567000      3.052653000      5.408163000
C        7.341092000      3.083252000      2.947739000
H        8.006485000      2.656973000      3.691458000
H        7.603846000      2.680140000      1.978754000
H        7.504435000      4.155860000      2.920164000
C        5.638987000      1.258710000      3.509875000
H        5.822057000      0.709219000      2.596100000
H        6.308087000      0.871768000      4.271986000
H        4.617660000      1.060652000      3.818966000
C        3.788430000      4.634176000     -2.523357000
H        2.733138000      4.386730000     -2.474473000
H        3.921838000      5.659786000     -2.197813000
H        4.095095000      4.573701000     -3.562840000
C        4.389093000      2.238989000     -2.278611000
H        5.125616000      1.521062000     -1.937661000
H        3.400551000      1.880700000     -2.009200000
H        4.454808000      2.272992000     -3.361538000
C        6.133477000      4.051141000     -1.913079000
H        6.800614000      3.414958000     -1.345553000
H        6.387608000      3.970287000     -2.964887000
H        6.295170000      5.077610000     -1.599947000
C       -4.297342000     -2.539679000      3.737340000
H       -3.233230000     -2.324234000      3.731837000
H       -4.836757000     -1.647899000      3.443023000
H       -4.586751000     -2.791576000      4.752596000
C       -4.063435000     -3.427391000      1.362234000
H       -4.368082000     -2.445392000      1.023680000
H       -2.977884000     -3.446542000      1.365448000
H       -4.415909000     -4.163257000      0.646472000
C       -3.828934000     -4.952236000      3.314205000
H       -4.168692000     -5.245638000      4.301442000
H       -3.917333000     -5.804222000      2.648763000
H       -2.776444000     -4.695311000      3.385657000
C       -9.815392000     -1.428953000      1.385247000
H      -10.564396000     -0.644740000      1.435115000
H       -8.934612000     -1.007233000      0.914473000
H      -10.192519000     -2.221681000      0.748190000
C       -8.972536000     -0.838850000      3.722143000
H       -8.022458000     -0.460831000      3.368255000
H       -9.683203000     -0.020071000      3.757692000
H       -8.834162000     -1.213178000      4.731519000
C      -10.869630000     -2.416378000      3.404957000
H      -11.370464000     -3.143596000      2.775310000
H      -10.748912000     -2.839948000      4.396131000
H      -11.517590000     -1.549215000      3.487442000
C       -8.968565000      2.907099000     -4.272435000
H       -9.395587000      2.191596000     -4.968311000
H       -9.735769000      3.633176000     -4.025528000
H       -8.158180000      3.417855000     -4.781128000
C       -7.350846000      1.188797000     -3.482038000
H       -6.996895000      0.564344000     -2.672434000
H       -7.717713000      0.535639000     -4.267663000
H       -6.506475000      1.749246000     -3.869741000
C       -9.689318000      1.343555000     -2.474452000
H      -10.024540000      0.630469000     -3.220869000
H       -9.437671000      0.805906000     -1.569975000
H      -10.512169000      2.015366000     -2.251524000
C       -7.460720000      4.528439000      2.890612000
H       -8.254021000      5.234729000      2.672919000
H       -7.567855000      4.217473000      3.925182000
H       -6.507716000      5.038681000      2.795619000
C       -8.900856000      2.588229000      2.272797000
H       -9.026066000      1.701114000      1.664167000
H       -8.958560000      2.303835000      3.318419000
H       -9.718654000      3.268612000      2.057560000
C       -6.377036000      2.340706000      2.409254000
H       -6.287244000      2.329277000      3.491091000
H       -6.557801000      1.319668000      2.098476000
H       -5.431713000      2.671095000      1.991365000
C       -2.877919000     -2.281576000     -1.942825000
H       -3.627774000     -2.177150000     -1.173088000
H       -2.515922000     -3.304539000     -1.919810000
H       -2.050102000     -1.620370000     -1.706706000
C       -3.825868000     -0.442607000     -3.436067000
H       -4.609877000     -0.181071000     -2.739526000
H       -2.957916000      0.171689000     -3.217821000
H       -4.173089000     -0.201252000     -4.435593000
C       -2.294422000     -2.167385000     -4.354957000
H       -1.942471000     -3.193207000     -4.344722000
H       -2.588313000     -1.911037000     -5.366912000
H       -1.461357000     -1.527351000     -4.080243000
C       -9.002926000     -2.415873000     -2.304304000
H       -9.932524000     -2.494956000     -1.750199000
H       -8.410456000     -1.628739000     -1.854730000
H       -9.236805000     -2.110526000     -3.318920000
C       -7.931826000     -4.249118000     -0.868421000
H       -7.209045000     -3.604187000     -0.385489000
H       -8.830363000     -4.268793000     -0.260539000
H       -7.514570000     -5.250534000     -0.888587000
C       -9.278983000     -4.810886000     -2.876183000
H       -9.604943000     -4.547629000     -3.876631000
H       -8.865568000     -5.813154000     -2.896655000
H      -10.154515000     -4.826676000     -2.234528000
270
3TSDE, -5060.212459, -292.47i
P       -0.621911000      4.719402000     -0.435760000
O       -3.111549000      0.658208000      0.092978000
O       -1.591214000      1.666105000      1.434023000
O       -6.260383000      1.799616000     -0.763082000
O       -5.920283000     -0.917041000      2.120750000
O       -5.361800000     -2.055552000     -1.517850000
C       -2.104726000      1.421511000      0.212108000
C       -1.383822000      1.970314000     -0.877132000
C       -0.257799000      2.934413000     -0.600623000
H        0.476329000      2.873066000     -1.415016000
H        0.276494000      2.643762000      0.311734000
C       -2.077490000      0.877657000      2.527670000
H       -3.149377000      1.018872000      2.671303000
H       -1.527240000      1.225410000      3.402270000
H       -1.867132000     -0.179971000      2.355234000
C       -2.104260000      2.046982000     -2.202677000
H       -2.537901000      1.078622000     -2.459261000
H       -1.410739000      2.319448000     -3.006802000
H       -2.934383000      2.765865000     -2.206706000
C       -1.815681000      5.084620000      0.894570000
H       -2.157965000      6.114310000      0.733850000
H       -2.678375000      4.435810000      0.705478000
C       -1.283729000      4.901862000      2.317410000
H       -0.923831000      3.883322000      2.480943000
H       -2.094243000      5.085731000      3.029242000
H       -0.478683000      5.606355000      2.548092000
C        0.948183000      5.586632000     -0.064272000
H        0.698525000      6.636897000      0.132157000
H        1.321975000      5.171187000      0.878751000
C        2.015755000      5.471816000     -1.156469000
H        2.316126000      4.433996000     -1.325313000
H        2.909652000      6.023928000     -0.850951000
H        1.679008000      5.892056000     -2.109827000
C       -1.300767000      5.387583000     -2.000535000
H       -0.704859000      4.961861000     -2.815849000
H       -2.314529000      4.981118000     -2.103173000
C       -1.330006000      6.916081000     -2.082804000
H       -1.934948000      7.361169000     -1.286314000
H       -1.780897000      7.214894000     -3.034072000
H       -0.328333000      7.354989000     -2.040844000
C       -6.548622000     -1.899686000      2.773085000
C       -7.940641000     -1.797380000      3.091365000
C       -8.597928000     -2.914859000      3.580097000
H       -9.656483000     -2.871303000      3.781437000
C       -7.939186000     -4.102043000      3.828319000
H       -8.480784000     -4.963452000      4.191106000
C       -6.569115000     -4.151765000      3.673593000
H       -6.061665000     -5.062662000      3.948116000
C       -5.844828000     -3.073815000      3.188910000
C       -8.713753000     -0.449952000      2.974792000
C       -4.288441000     -3.127504000      3.212447000
C       -5.941116000      2.990867000     -1.213837000
C       -5.681927000      4.087000000     -0.316195000
C       -5.158235000      5.262258000     -0.825108000
H       -4.931354000      6.080491000     -0.159855000
C       -4.933176000      5.446168000     -2.174907000
H       -4.527023000      6.376307000     -2.542268000
C       -5.344515000      4.464142000     -3.056798000
H       -5.251812000      4.662601000     -4.113260000
C       -5.879535000      3.264190000     -2.627368000
C       -6.105843000      4.021732000      1.181232000
C       -6.481602000      2.275130000     -3.668939000
C       -5.557493000     -3.071296000     -2.363280000
C       -4.469074000     -3.610513000     -3.123349000
C       -4.711625000     -4.659932000     -3.996408000
H       -3.904125000     -5.076853000     -4.574941000
C       -5.966489000     -5.203606000     -4.162973000
H       -6.123576000     -6.019545000     -4.853352000
C       -7.017733000     -4.692609000     -3.432809000
H       -7.989547000     -5.135088000     -3.575970000
C       -6.857909000     -3.647943000     -2.536136000
C       -3.014363000     -3.056295000     -3.024419000
C       -8.106060000     -3.168255000     -1.732578000
O        3.443035000      0.479949000     -0.966300000
O        1.996781000      1.339211000     -2.466391000
O        4.683988000      0.038756000      2.385172000
O        7.112531000      1.367600000     -0.423174000
O        5.941014000     -2.273243000     -0.669692000
C        2.241027000      0.646119000     -1.327031000
C        1.101456000      0.157116000     -0.644311000
C       -0.153079000      0.216285000     -1.261008000
H       -0.926341000     -0.466990000     -0.919533000
H       -0.192854000      0.445978000     -2.321166000
C        3.118756000      1.652772000     -3.291137000
H        3.841983000      2.270887000     -2.755049000
H        2.708243000      2.199048000     -4.141990000
H        3.611758000      0.742027000     -3.638181000
C        1.280561000     -0.519246000      0.691677000
H        1.300809000     -1.611796000      0.597249000
H        0.455259000     -0.268657000      1.365310000
H        2.205018000     -0.217971000      1.190625000
C        8.382014000      1.484516000     -0.811010000
C        9.437125000      1.633434000      0.147536000
C       10.750579000      1.562357000     -0.285713000
H       11.556555000      1.627081000      0.427749000
C       11.077187000      1.415897000     -1.618967000
H       12.110585000      1.346737000     -1.925644000
C       10.067324000      1.422631000     -2.558081000
H       10.344612000      1.378614000     -3.599130000
C        8.730051000      1.486996000     -2.199345000
C        9.148427000      1.943194000      1.646464000
C        7.651376000      1.630613000     -3.312947000
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C        3.055051000      1.370953000      3.537546000
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270
3E, -5060.231213
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176
2TSCyBC, -3302.590168, -175.31i
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300
2TSCyDE, -5558.423936, -346.36i
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315
2TSCyGH, -5904.111564, -327.48i
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297
2TSPPhGH, -5893.246229, -319.3i
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H        3.645838000      7.008704000      3.365531000
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125
TSbs-4, -2630.279043, -323.74i
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N       -2.265294000     -0.959651000     -0.821685000
N        0.223575000     -0.356780000     -2.399664000
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H       -3.595471000     -3.347348000     -2.810083000
H       -4.543382000     -2.171925000     -1.879777000
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C       -1.466624000     -2.023083000     -2.865090000
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H        3.302042000     -0.423196000     -3.169805000
H        2.595785000     -0.642167000     -1.582682000
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Sc      -0.388876000     -0.008752000     -0.221864000
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O       -2.339416000      2.709995000      2.391857000
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H       -3.644991000      1.236766000      1.691701000
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127
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125
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H        5.180018000      2.616931000     -1.654426000
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H       -2.409176000     -5.104733000      0.257726000
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H        1.522193000     -3.777854000      1.482409000
H        0.631714000     -4.954048000      2.438071000
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H        0.014145000     -4.539393000     -1.253801000
H       -1.220955000     -3.293831000     -1.101378000
C       -0.234460000     -0.273902000      5.706002000
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H        2.376235000     -0.646741000      4.961047000
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H       -0.861950000      3.322341000      1.823718000
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H        6.046928000      2.044832000      0.643216000
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161
3d, -3165.225403
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161
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O        2.745884000     -0.652774000     -1.290354000
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C        2.870009000      3.311033000      2.109418000
C        3.086161000      4.423134000      2.902301000
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C        2.206858000      5.485899000      2.946041000
H        2.398421000      6.333502000      3.586785000
C        1.105530000      5.462610000      2.120285000
H        0.454993000      6.321879000      2.128285000
C        0.817191000      4.387723000      1.294739000
C        3.971742000      2.208726000      2.070780000
C       -0.413607000      4.508136000      0.346067000
C       -0.558828000     -2.183464000      2.690633000
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H       -3.567380000     -2.881535000     -0.148259000
H       -1.937457000     -2.114805000      0.135333000
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161
3e, -3165.233897
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C        2.652896000      5.471652000      2.680025000
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C       -1.247726000     -0.964434000      3.906015000
C       -2.389641000     -1.460030000      4.512745000
H       -2.945380000     -0.837873000      5.196583000
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H       -3.596130000     -2.630385000      0.571038000
H       -2.044383000     -1.814496000      0.655712000
C       -3.346108000     -3.782229000     -1.776854000
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H       -3.184288000     -4.660443000     -1.130058000
H       -4.434795000     -3.611888000     -1.789223000

161
3f, -3165.233336
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C        1.793888000      4.049513000      2.580267000
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C        1.047070000      5.225540000      0.655447000
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176
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176
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176
3i,-3510.924882
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H      -10.078504000      1.655962000     -1.359939000
H       -8.912988000      2.976921000     -1.274656000



