120 
DtBuCzB-CBH (1) S0 Toluene scf done: -2243.580022
C        3.315329000   -5.528349000   -0.840369000 
C        4.059607000   -3.128603000   -0.477699000 
H        5.094220000   -3.469134000   -0.569376000 
C        3.802279000   -1.781489000   -0.262367000 
C        2.467623000   -1.346127000   -0.157043000 
N        2.423095000    0.029992000    0.026015000 
C        1.375328000   -2.215359000   -0.205794000 
B       -0.000405000   -1.557301000    0.014385000 
C        1.690527000   -3.572557000   -0.436068000 
H        0.864508000   -4.277879000   -0.516470000 
C        2.998345000   -4.049923000   -0.581453000 
C       -2.469445000   -1.344525000    0.162964000 
C       -3.806145000   -1.776233000    0.258179000 
C       -4.066700000   -3.119657000    0.492188000 
H       -5.102434000   -3.458747000    0.576416000 
C       -3.007006000   -4.039445000    0.623807000 
C       -1.696893000   -3.565730000    0.485821000 
H       -0.872804000   -4.270788000    0.586250000 
C       -1.377832000   -2.212616000    0.237493000 
C       -1.217582000    0.729178000   -0.000592000 
N       -2.420701000    0.028095000   -0.038976000 
C       -1.208454000    2.127311000    0.059159000 
H       -2.135327000    2.677804000    0.147101000 
C       -0.002346000    2.822485000    0.020213000 
C        1.205517000    2.130551000   -0.044605000 
H        2.126915000    2.683882000   -0.170324000 
C        1.219000000    0.731213000    0.006119000 
C        0.000936000   -0.010214000    0.008365000 
C        6.011235000   -0.442663000   -0.032567000 
C        6.573814000    0.810123000    0.239423000 
C        8.097565000    0.972505000    0.275134000 
C        5.689854000    1.871569000    0.487007000 
C        4.300697000    1.734342000    0.442806000 
H        3.696338000    2.602178000    0.692369000 
C        3.755810000    0.490030000    0.127066000 
C        4.630056000   -0.607431000   -0.079150000 
B        0.898695000    6.630661000    1.268589000 
C        0.012833000    5.191861000    1.389452000 
B        0.871113000    5.178467000   -1.209775000 
C       -0.004831000    4.332516000   -0.013042000 
H        0.021400000    4.592251000    2.299724000 
B       -0.015056000    6.700295000   -1.453732000 
H       -0.025070000    7.232964000   -2.530078000 
B        1.435106000    5.149191000    0.467737000 
B        1.440482000    6.669411000   -0.424665000 
B       -1.430502000    5.155240000    0.498646000 
B       -0.903518000    5.182818000   -1.190266000 
B       -0.869177000    6.633754000    1.287817000 
B        0.003837000    7.600316000    0.080443000 
B       -1.447596000    6.676313000   -0.393332000 
H        0.006966000    8.799643000    0.140292000 
H       -1.512149000    4.529915000   -1.988586000 
H       -2.342992000    4.521608000    0.931535000 
H       -1.465429000    6.996884000    2.260728000 
H       -2.497525000    7.183387000   -0.678659000 
H        1.459945000    4.524981000   -2.021826000 
H        2.349626000    4.506408000    0.882394000 
H        1.517679000    6.991003000    2.228314000 
H        2.486136000    7.171298000   -0.733599000 
H        6.650975000   -1.312622000   -0.200370000 
H        6.083609000    2.857637000    0.734861000 
C        2.050715000   -6.386911000   -0.919078000 
C        4.192738000   -6.068894000    0.300185000 
C        4.069221000   -5.659336000   -2.173535000 
C        8.517534000    2.410105000    0.590034000 
C        8.678471000    0.589076000   -1.095286000 
C        8.683364000    0.050354000    1.356267000 
H        1.476183000   -6.360251000    0.019804000 
H        2.327198000   -7.435656000   -1.106907000 
H        1.387730000   -6.068229000   -1.738172000 
H        3.674014000   -5.989228000    1.268153000 
H        5.144107000   -5.522114000    0.383282000 
H        4.433993000   -7.130161000    0.128159000 
H        5.014573000   -5.096131000   -2.167998000 
H        3.459414000   -5.283235000   -3.009568000 
H        4.311959000   -6.715035000   -2.375247000 
H        9.615934000    2.481300000    0.598396000 
H        8.158331000    2.736417000    1.578239000 
H        8.145791000    3.120978000   -0.163943000 
H        9.775262000    0.694572000   -1.090070000 
H        8.276850000    1.237630000   -1.889210000 
H        8.445185000   -0.452531000   -1.362803000 
H        8.283524000    0.304318000    2.350226000 
H        9.779944000    0.151497000    1.393156000 
H        8.453422000   -1.008070000    1.162169000 
C       -3.328335000   -5.513468000    0.902131000 
C       -4.103811000   -5.622496000    2.224865000 
C       -2.065460000   -6.370634000    1.015794000 
C       -4.187247000   -6.072771000   -0.243447000 
H       -3.507320000   -5.233028000    3.064412000 
H       -4.350388000   -6.674674000    2.439900000 
H       -5.048663000   -5.059209000    2.194930000 
H       -1.415280000   -6.037476000    1.839397000 
H       -1.476247000   -6.360802000    0.085752000 
H       -2.345280000   -7.415865000    1.217785000 
H       -3.652817000   -6.008928000   -1.203994000 
H       -5.136868000   -5.527249000   -0.351069000 
H       -4.431610000   -7.131069000   -0.058016000 
C       -4.629489000   -0.603612000    0.044545000 
C       -6.009391000   -0.436165000   -0.027104000 
H       -6.654501000   -1.301144000    0.145937000 
C       -6.563720000    0.812604000   -0.332863000 
C       -8.086294000    0.977392000   -0.398306000 
C       -5.673284000    1.866803000   -0.589330000 
H       -6.060701000    2.847314000   -0.867382000 
C       -4.285337000    1.727510000   -0.520527000 
H       -3.672855000    2.585766000   -0.785833000 
C       -3.750281000    0.488581000   -0.168334000 
C       -8.654591000    0.038096000   -1.474059000 
C       -8.497510000    2.410180000   -0.745063000 
C       -8.692667000    0.618396000    0.967669000 
H       -8.235979000    0.274227000   -2.464645000 
H       -9.750080000    0.140907000   -1.532710000 
H       -8.430624000   -1.017317000   -1.257784000 
H       -8.136441000    3.133334000    0.002433000 
H       -9.595452000    2.483520000   -0.772831000 
H       -8.121331000    2.718477000   -1.732680000 
H       -9.788979000    0.725537000    0.940718000 
H       -8.304412000    1.279907000    1.757605000 
H       -8.466306000   -0.418839000    1.257175000 

120 
DtBuCzB-CBH (1) S1 SRCT Toluene scf done: -2243.473485 
C        3.341654000   -5.546290000   -0.801295000 
C        4.083666000   -3.142853000   -0.491857000 
H        5.118788000   -3.477843000   -0.588732000 
C        3.809609000   -1.789743000   -0.288070000 
C        2.475141000   -1.369275000   -0.171812000 
N        2.420942000    0.013873000    0.012186000 
C        1.375821000   -2.241404000   -0.191627000 
B       -0.000363000   -1.583549000    0.027872000 
C        1.705401000   -3.600070000   -0.406351000 
H        0.887460000   -4.316481000   -0.460093000 
C        3.021839000   -4.065638000   -0.564046000 
C       -2.478328000   -1.368012000    0.189547000 
C       -3.816253000   -1.783016000    0.285089000 
C       -4.095511000   -3.131141000    0.513422000 
H       -5.132547000   -3.464330000    0.594887000 
C       -3.035445000   -4.052004000    0.628863000 
C       -1.714943000   -3.591534000    0.487207000 
H       -0.899713000   -4.308097000    0.571799000 
C       -1.379552000   -2.238429000    0.248602000 
C       -1.206863000    0.706352000    0.017956000 
N       -2.417194000    0.009882000   -0.021836000 
C       -1.202452000    2.104944000    0.103314000 
H       -2.134508000    2.643412000    0.227923000 
C       -0.004337000    2.825519000    0.035626000 
C        1.195554000    2.110419000   -0.069602000 
H        2.118744000    2.654646000   -0.232574000 
C        1.208854000    0.709514000    0.001251000 
C        0.001582000   -0.047978000    0.018277000 
C        6.002194000   -0.423142000   -0.070524000 
C        6.550955000    0.837545000    0.215034000 
C        8.071147000    1.016750000    0.237882000 
C        5.658531000    1.886683000    0.492302000 
C        4.272681000    1.729097000    0.457593000 
H        3.655506000    2.578270000    0.740624000 
C        3.741157000    0.483154000    0.115096000 
C        4.625556000   -0.609004000   -0.108490000 
B        0.912077000    6.630488000    1.284542000 
C        0.028221000    5.197650000    1.423318000 
B        0.850757000    5.177180000   -1.196422000 
C       -0.008894000    4.321881000    0.004815000 
H        0.048625000    4.595986000    2.332044000 
B       -0.037450000    6.699913000   -1.426181000 
H       -0.061012000    7.233618000   -2.501898000 
B        1.430335000    5.141923000    0.477749000 
B        1.431992000    6.663765000   -0.416546000 
B       -1.419666000    5.147931000    0.545773000 
B       -0.922155000    5.182422000   -1.153851000 
B       -0.854648000    6.633302000    1.327063000 
B        0.002005000    7.598652000    0.107177000 
B       -1.456030000    6.671519000   -0.347155000 
H        0.006002000    8.798070000    0.165429000 
H       -1.544539000    4.530955000   -1.943664000 
H       -2.328982000    4.515026000    0.988829000 
H       -1.443067000    6.997454000    2.304506000 
H       -2.510201000    7.178424000   -0.617110000 
H        1.431917000    4.525618000   -2.016308000 
H        2.350838000    4.496854000    0.878154000 
H        1.548392000    6.991810000    2.232667000 
H        2.474076000    7.164932000   -0.738753000 
H        6.654911000   -1.280023000   -0.253868000 
H        6.043253000    2.870592000    0.760474000 
C        2.083484000   -6.417007000   -0.844509000 
C        4.242028000   -6.061045000    0.333950000 
C        4.075399000   -5.695505000   -2.144351000 
C        8.479603000    2.454293000    0.567412000 
C        8.640339000    0.656982000   -1.144565000 
C        8.677598000    0.085224000    1.300259000 
H        1.523753000   -6.377666000    0.102621000 
H        2.366808000   -7.466517000   -1.018025000 
H        1.404821000   -6.118256000   -1.658033000 
H        3.739766000   -5.964475000    1.308992000 
H        5.192232000   -5.509198000    0.389396000 
H        4.483138000   -7.124950000    0.177504000 
H        5.017254000   -5.127149000   -2.163376000 
H        3.449826000   -5.336773000   -2.976333000 
H        4.319385000   -6.753797000   -2.331463000 
H        9.577136000    2.536762000    0.562630000 
H        8.130228000    2.762927000    1.564706000 
H        8.090797000    3.171347000   -0.171898000 
H        9.735883000    0.774312000   -1.147957000 
H        8.224257000    1.312335000   -1.925239000 
H        8.415495000   -0.383248000   -1.423798000 
H        8.285586000    0.320899000    2.301722000 
H        9.773117000    0.199632000    1.326532000 
H        8.458592000   -0.972998000    1.093607000 
C       -3.361640000   -5.526952000    0.891816000 
C       -4.129663000   -5.645540000    2.218691000 
C       -2.105490000   -6.396335000    0.987317000 
C       -4.232869000   -6.067465000   -0.254224000 
H       -3.525434000   -5.267786000    3.058030000 
H       -4.378790000   -6.699307000    2.423683000 
H       -5.071489000   -5.077150000    2.200514000 
H       -1.447170000   -6.077967000    1.810079000 
H       -1.522290000   -6.379964000    0.053808000 
H       -2.393743000   -7.441335000    1.178917000 
H       -3.705515000   -5.993204000   -1.217880000 
H       -5.180864000   -5.516832000   -0.346919000 
H       -4.478640000   -7.127500000   -0.079805000 
C       -4.624725000   -0.604446000    0.056945000 
C       -5.998712000   -0.413622000   -0.024083000 
H       -6.661274000   -1.261729000    0.164615000 
C       -6.532636000    0.841010000   -0.362379000 
C       -8.050678000    1.024496000   -0.435578000 
C       -5.628477000    1.878226000   -0.647647000 
H       -6.001523000    2.853372000   -0.960482000 
C       -4.244871000    1.716646000   -0.569569000 
H       -3.612194000    2.549932000   -0.868335000 
C       -3.731337000    0.479305000   -0.172197000 
C       -8.628649000    0.065409000   -1.489407000 
C       -8.443439000    2.453461000   -0.817342000 
C       -8.662573000    0.705284000    0.938573000 
H       -8.205233000    0.271343000   -2.484580000 
H       -9.722324000    0.183191000   -1.552268000 
H       -8.420836000   -0.987370000   -1.246518000 
H       -8.073128000    3.189965000   -0.087703000 
H       -9.540297000    2.539616000   -0.846718000 
H       -8.064235000    2.732486000   -1.812408000 
H       -9.757244000    0.825860000    0.905302000 
H       -8.268060000    1.381267000    1.712887000 
H       -8.450291000   -0.327346000    1.253517000 

120 
DtBuCzB-CBH (1) T1 Toluene scf done: -2243.490735 
C        3.343807000   -5.547265000   -0.760134000 
C        4.087106000   -3.139999000   -0.469949000 
H        5.121705000   -3.476260000   -0.565804000 
C        3.812786000   -1.787899000   -0.277673000 
C        2.478986000   -1.365968000   -0.162687000 
N        2.423979000    0.016148000    0.009104000 
C        1.378471000   -2.239510000   -0.174684000 
B        0.001043000   -1.578881000    0.032323000 
C        1.709395000   -3.600413000   -0.379917000 
H        0.892413000   -4.317938000   -0.428482000 
C        3.022092000   -4.066044000   -0.534122000 
C       -2.479934000   -1.366701000    0.182155000 
C       -3.817300000   -1.784179000    0.273160000 
C       -4.095780000   -3.131075000    0.493669000 
H       -5.132123000   -3.466513000    0.571990000 
C       -3.031695000   -4.053879000    0.608194000 
C       -1.714942000   -3.592599000    0.472644000 
H       -0.900164000   -4.309316000    0.557362000 
C       -1.379020000   -2.237514000    0.239882000 
C       -1.209170000    0.705625000    0.020950000 
N       -2.418931000    0.009616000   -0.021011000 
C       -1.204045000    2.101597000    0.103788000 
H       -2.137907000    2.638577000    0.222479000 
C       -0.005611000    2.829866000    0.040790000 
C        1.195540000    2.108028000   -0.066421000 
H        2.119365000    2.652032000   -0.226010000 
C        1.211442000    0.709847000   -0.000068000 
C        0.002256000   -0.054675000    0.020791000 
C        6.008627000   -0.423567000   -0.078704000 
C        6.558910000    0.837031000    0.191943000 
C        8.080002000    1.016007000    0.209512000 
C        5.667624000    1.890044000    0.459830000 
C        4.281791000    1.735804000    0.430336000 
H        3.668396000    2.590719000    0.703073000 
C        3.748282000    0.487221000    0.104326000 
C        4.630482000   -0.605694000   -0.110911000 
B        0.920396000    6.636892000    1.285119000 
C        0.042052000    5.204434000    1.436186000 
B        0.829613000    5.185451000   -1.197465000 
C       -0.012061000    4.320560000    0.010010000 
H        0.075499000    4.600644000    2.343055000 
B       -0.064315000    6.707326000   -1.412617000 
H       -0.103078000    7.243200000   -2.487066000 
B        1.427579000    5.146892000    0.470406000 
B        1.417991000    6.670805000   -0.422629000 
B       -1.413113000    5.146464000    0.575568000 
B       -0.941377000    5.187007000   -1.131634000 
B       -0.844932000    6.635892000    1.350719000 
B       -0.006747000    7.603880000    0.120606000 
B       -1.468361000    6.672174000   -0.315368000 
H       -0.004533000    8.803456000    0.179442000 
H       -1.574779000    4.537997000   -1.914969000 
H       -2.316384000    4.511937000    1.029377000 
H       -1.423680000    6.998568000    2.334710000 
H       -2.527485000    7.176942000   -0.570489000 
H        1.403670000    4.538417000   -2.026207000 
H        2.357099000    4.506150000    0.857495000 
H        1.570580000    6.999421000    2.223576000 
H        2.455130000    7.174477000   -0.757443000 
H        6.658186000   -1.284286000   -0.254895000 
H        6.054581000    2.876354000    0.715892000 
C        2.086833000   -6.419698000   -0.798867000 
C        4.243333000   -6.050982000    0.380810000 
C        4.079987000   -5.704323000   -2.101023000 
C        8.489421000    2.456270000    0.525990000 
C        8.645437000    0.644825000   -1.171137000 
C        8.688864000    0.093790000    1.278212000 
H        1.525665000   -6.374702000    0.147145000 
H        2.371982000   -7.469895000   -0.964500000 
H        1.409153000   -6.127802000   -1.615682000 
H        3.739207000   -5.948478000    1.354251000 
H        5.192631000   -5.497361000    0.433789000 
H        4.486527000   -7.115373000    0.232298000 
H        5.021818000   -5.136075000   -2.122813000 
H        3.455490000   -5.352354000   -2.936646000 
H        4.324887000   -6.763674000   -2.279737000 
H        9.586970000    2.538390000    0.518452000 
H        8.142006000    2.773616000    1.521246000 
H        8.099552000    3.167182000   -0.218671000 
H        9.740914000    0.762149000   -1.179118000 
H        8.226898000    1.293332000   -1.956243000 
H        8.419684000   -0.397794000   -1.440724000 
H        8.298998000    0.337751000    2.278561000 
H        9.784407000    0.208213000    1.301412000 
H        8.469341000   -0.966142000    1.080896000 
C       -3.359076000   -5.528970000    0.864312000 
C       -4.132665000   -5.651116000    2.187703000 
C       -2.103691000   -6.399028000    0.961558000 
C       -4.226151000   -6.063284000   -0.287877000 
H       -3.531718000   -5.277039000    3.030989000 
H       -4.382709000   -6.705516000    2.387304000 
H       -5.074592000   -5.082978000    2.168093000 
H       -1.448726000   -6.084130000    1.788305000 
H       -1.516773000   -6.379865000    0.030450000 
H       -2.393385000   -7.444432000    1.148206000 
H       -3.694803000   -5.985890000   -1.249058000 
H       -5.173598000   -5.512029000   -0.382232000 
H       -4.473222000   -7.123626000   -0.118318000 
C       -4.628133000   -0.605325000    0.050775000 
C       -6.003674000   -0.419278000   -0.030927000 
H       -6.663134000   -1.271231000    0.150993000 
C       -6.538937000    0.834125000   -0.361051000 
C       -8.057918000    1.016465000   -0.435661000 
C       -5.635756000    1.875124000   -0.637682000 
H       -6.010853000    2.851610000   -0.943982000 
C       -4.252253000    1.717922000   -0.558672000 
H       -3.622491000    2.556299000   -0.848282000 
C       -3.737248000    0.479360000   -0.170484000 
C       -8.633217000    0.063267000   -1.495842000 
C       -8.451354000    2.447261000   -0.810041000 
C       -8.671536000    0.689289000    0.935511000 
H       -8.207990000    0.275041000   -2.489051000 
H       -9.726836000    0.180249000   -1.560441000 
H       -8.424826000   -0.990686000   -1.258447000 
H       -8.083243000    3.180057000   -0.075570000 
H       -9.548250000    2.532479000   -0.840984000 
H       -8.070593000    2.732421000   -1.802781000 
H       -9.766209000    0.809443000    0.902053000 
H       -8.278180000    1.360821000    1.714316000 
H       -8.458875000   -0.345070000    1.244610000 

120 
DtBuCzB-CBH (1) T2 Toluene scf done: -2243.479595
C        3.368807000   -5.542508000   -0.734044000 
C        4.113641000   -3.149584000   -0.456277000 
H        5.154582000   -3.468689000   -0.524203000 
C        3.816869000   -1.749556000   -0.280718000 
C        2.445116000   -1.316482000   -0.198505000 
N        2.397894000    0.051596000   -0.044490000 
C        1.364143000   -2.184481000   -0.221099000 
B       -0.007187000   -1.542379000   -0.018749000 
C        1.724830000   -3.568317000   -0.419994000 
H        0.914242000   -4.287876000   -0.512001000 
C        3.072220000   -4.049558000   -0.532456000 
C       -2.483334000   -1.347289000    0.140512000 
C       -3.814857000   -1.784521000    0.245052000 
C       -4.073308000   -3.136651000    0.456828000 
H       -5.107639000   -3.479151000    0.543021000 
C       -3.010537000   -4.051012000    0.554262000 
C       -1.700424000   -3.568085000    0.410585000 
H       -0.875533000   -4.275713000    0.483092000 
C       -1.385071000   -2.210810000    0.188469000 
C       -1.240085000    0.742344000   -0.028460000 
N       -2.442679000    0.032699000   -0.049834000 
C       -1.232512000    2.139254000    0.023263000 
H       -2.161040000    2.684307000    0.125843000 
C       -0.029614000    2.846388000   -0.046462000 
C        1.177023000    2.152917000   -0.117388000 
H        2.097356000    2.707808000   -0.251058000 
C        1.186884000    0.757600000   -0.055693000 
C       -0.019512000    0.002516000   -0.032048000 
C        6.017388000   -0.444944000   -0.048699000 
C        6.570718000    0.798583000    0.236892000 
C        8.093140000    0.969331000    0.298582000 
C        5.677400000    1.863148000    0.475474000 
C        4.270198000    1.735451000    0.408066000 
H        3.670777000    2.608746000    0.651261000 
C        3.727816000    0.512806000    0.076795000 
C        4.609782000   -0.611742000   -0.114188000 
B        0.549658000    6.594320000    1.490616000 
C       -0.371499000    5.184064000    1.305850000 
B        1.193603000    5.201605000   -0.935071000 
C       -0.008970000    4.352999000   -0.068476000 
H       -0.640773000    4.563476000    2.160786000 
B        0.459355000    6.756013000   -1.375719000 
H        0.777316000    7.312717000   -2.391466000 
B        1.254553000    5.110681000    0.832172000 
B        1.555754000    6.650877000    0.027467000 
B       -1.495848000    5.214071000    0.033672000 
B       -0.506996000    5.262944000   -1.430416000 
B       -1.148573000    6.654164000    1.000278000 
B        0.059074000    7.619534000    0.126823000 
B       -1.216771000    6.756355000   -0.774463000 
H        0.075069000    8.816620000    0.221959000 
H       -0.877813000    4.648413000   -2.388720000 
H       -2.518115000    4.614555000    0.158347000 
H       -1.990639000    7.016001000    1.771068000 
H       -2.127342000    7.305952000   -1.331004000 
H        1.978733000    4.563238000   -1.574326000 
H        1.988437000    4.407372000    1.458712000 
H        0.872488000    6.912889000    2.599146000 
H        2.659280000    7.123678000    0.044824000 
H        6.653115000   -1.316963000   -0.216098000 
H        6.068721000    2.847713000    0.731266000 
C        2.098142000   -6.396442000   -0.776280000 
C        4.244218000   -6.044249000    0.425822000 
C        4.118798000   -5.730376000   -2.062800000 
C        8.499261000    2.407028000    0.631115000 
C        8.696108000    0.598770000   -1.065688000 
C        8.663847000    0.041485000    1.382700000 
H        1.521843000   -6.326519000    0.159086000 
H        2.372072000   -7.453166000   -0.916146000 
H        1.438076000   -6.114803000   -1.610937000 
H        3.732298000   -5.913791000    1.391837000 
H        5.203640000   -5.508723000    0.478141000 
H        4.465456000   -7.116081000    0.299077000 
H        5.072801000   -5.182850000   -2.074888000 
H        3.514629000   -5.372911000   -2.910969000 
H        4.340869000   -6.796895000   -2.227600000 
H        9.596763000    2.482619000    0.658801000 
H        8.122827000    2.724472000    1.615842000 
H        8.138752000    3.122114000   -0.124398000 
H        9.791638000    0.711794000   -1.042297000 
H        8.302960000    1.249991000   -1.861603000 
H        8.474710000   -0.442804000   -1.343250000 
H        8.245546000    0.284866000    2.371642000 
H        9.758673000    0.149199000    1.439418000 
H        8.444422000   -1.016708000    1.175542000 
C       -3.319886000   -5.534087000    0.800858000 
C       -4.071567000   -5.681618000    2.133467000 
C       -2.052172000   -6.389208000    0.870894000 
C       -4.195983000   -6.070511000   -0.342590000 
H       -3.462676000   -5.309317000    2.971974000 
H       -4.309168000   -6.740284000    2.326816000 
H       -5.019024000   -5.122059000    2.133407000 
H       -1.389176000   -6.074692000    1.691641000 
H       -1.478753000   -6.352121000   -0.068301000 
H       -2.324627000   -7.440687000    1.050195000 
H       -3.679402000   -5.978323000   -1.310629000 
H       -5.149929000   -5.527481000   -0.419148000 
H       -4.431085000   -7.134926000   -0.180349000 
C       -4.644430000   -0.614200000    0.056186000 
C       -6.026610000   -0.451787000    0.006780000 
H       -6.664317000   -1.322423000    0.179758000 
C       -6.592426000    0.796665000   -0.275950000 
C       -8.116884000    0.954048000   -0.316027000 
C       -5.711002000    1.858819000   -0.533931000 
H       -6.107410000    2.840272000   -0.795907000 
C       -4.321960000    1.725839000   -0.486457000 
H       -3.719111000    2.590539000   -0.752417000 
C       -3.772090000    0.485800000   -0.156272000 
C       -8.697759000    0.025066000   -1.393980000 
C       -8.541028000    2.388668000   -0.639087000 
C       -8.701118000    0.575733000    1.054355000 
H       -8.295983000    0.275574000   -2.388018000 
H       -9.794724000    0.122113000   -1.434195000 
H       -8.464008000   -1.031475000   -1.194294000 
H       -8.171720000    3.104608000    0.111354000 
H       -9.639706000    2.456826000   -0.649133000 
H       -8.181382000    2.710822000   -1.628457000 
H       -9.798409000    0.676991000    1.045659000 
H       -8.304120000    1.229835000    1.846154000 
H       -8.464352000   -0.463496000    1.327951000 

123 
DtBuCzB-CBMe (2) S0 Toluene scf done: -2282.821016
C       -3.314019000    5.624809000   -0.796262000 
C       -4.058545000    3.218945000   -0.477309000 
H       -5.093102000    3.561039000   -0.563485000 
C       -3.801386000    1.868190000   -0.286117000 
C       -2.466912000    1.430754000   -0.187724000 
N       -2.422743000    0.051525000   -0.029017000 
C       -1.374581000    2.300729000   -0.220483000 
B        0.001140000    1.638971000   -0.012310000 
C       -1.689543000    3.661923000   -0.426356000 
H       -0.863379000    4.368454000   -0.493706000 
C       -2.997229000    4.141976000   -0.563731000 
C        2.470198000    1.423911000    0.131903000 
C        3.806981000    1.853891000    0.233833000 
C        4.067474000    3.192814000    0.492271000 
H        5.103191000    3.530559000    0.581738000 
C        3.007695000    4.109752000    0.642244000 
C        1.697542000    3.638628000    0.496118000 
H        0.873457000    4.341588000    0.610302000 
C        1.378486000    2.290314000    0.222738000 
C        1.218562000   -0.646736000   -0.066496000 
N        2.421372000    0.055123000   -0.093974000 
C        1.209732000   -2.045558000   -0.027486000 
H        2.136106000   -2.598204000    0.053819000 
C        0.003739000   -2.740898000   -0.077204000 
C       -1.204494000   -2.047738000   -0.130085000 
H       -2.125172000   -2.600801000   -0.261179000 
C       -1.218579000   -0.649255000   -0.059410000 
C       -0.000315000    0.092153000   -0.045596000 
C       -6.010813000    0.526406000   -0.083078000 
C       -6.574394000   -0.730906000    0.164723000 
C       -8.098261000   -0.893251000    0.194821000 
C       -5.691179000   -1.797228000    0.393138000 
C       -4.301864000   -1.659943000    0.353313000 
H       -3.698850000   -2.533253000    0.586348000 
C       -3.755824000   -0.410101000    0.062127000 
C       -4.629518000    0.691245000   -0.124857000 
B       -0.905179000   -6.582648000    1.083154000 
C       -0.027993000   -5.137109000    1.300342000 
B       -0.850829000   -5.066270000   -1.351825000 
C        0.007597000   -4.247695000   -0.127416000 
C       -0.060676000   -4.386101000    2.610477000 
B        0.041818000   -6.578199000   -1.626681000 
H        0.067182000   -7.080265000   -2.717515000 
B       -1.424644000   -5.078710000    0.322574000 
B       -1.424989000   -6.575624000   -0.614088000 
B        1.415644000   -5.079621000    0.389747000 
B        0.922634000   -5.067946000   -1.309273000 
B        0.857291000   -6.581911000    1.126246000 
B        0.005153000   -7.518202000   -0.117985000 
B        1.458240000   -6.577679000   -0.544826000 
H        0.004041000   -8.718948000   -0.088282000 
H        1.544981000   -4.394197000   -2.079509000 
H        2.325172000   -4.456932000    0.847610000 
H        1.446576000   -6.973681000    2.093393000 
H        2.515399000   -7.072337000   -0.826471000 
H       -1.435968000   -4.393387000   -2.150907000 
H       -2.351180000   -4.451628000    0.738236000 
H       -1.540261000   -6.973906000    2.021103000 
H       -2.467910000   -7.068473000   -0.947042000 
H       -0.936985000   -4.690906000    3.196157000 
H       -0.118029000   -3.302662000    2.437463000 
H        0.844512000   -4.597782000    3.193184000 
H       -6.649834000    1.399674000   -0.235644000 
H       -6.085624000   -2.787773000    0.621271000 
C       -2.049441000    6.484964000   -0.855878000 
C       -4.194491000    6.144271000    0.351702000 
C       -4.064539000    5.780041000   -2.128720000 
C       -8.519282000   -2.335685000    0.485267000 
C       -8.676166000   -0.487126000   -1.170332000 
C       -8.686084000    0.011242000    1.289669000 
H       -1.477155000    6.440716000    0.083712000 
H       -2.325753000    7.536996000   -1.024599000 
H       -1.384425000    6.181940000   -1.679251000 
H       -3.678346000    6.046961000    1.319438000 
H       -5.146078000    5.596106000    0.422213000 
H       -4.435365000    7.208492000    0.198449000 
H       -5.009761000    5.216626000   -2.135937000 
H       -3.452519000    5.419522000   -2.969978000 
H       -4.307036000    6.839220000   -2.311584000 
H       -9.617721000   -2.406552000    0.490997000 
H       -8.161480000   -2.678502000    1.468391000 
H       -8.146877000   -3.034122000   -0.279908000 
H       -9.772991000   -0.592402000   -1.169196000 
H       -8.272998000   -1.122585000   -1.973994000 
H       -8.442034000    0.558716000   -1.420057000 
H       -8.288287000   -0.258911000    2.280177000 
H       -9.782733000   -0.090398000    1.322696000 
H       -8.455820000    1.072694000    1.113283000 
C        3.329117000    5.578213000    0.948472000 
C        4.109004000    5.661744000    2.270498000 
C        2.066130000    6.432107000    1.083498000 
C        4.183749000    6.160404000   -0.188857000 
H        3.515523000    5.255474000    3.104199000 
H        4.355552000    6.709677000    2.505368000 
H        5.054201000    5.099919000    2.226574000 
H        1.418697000    6.081668000    1.902087000 
H        1.474016000    6.441078000    0.155300000 
H        2.345983000    7.473153000    1.306013000 
H        3.645986000    6.115158000   -1.148595000 
H        5.133173000    5.617496000   -0.310490000 
H        4.428328000    7.214978000    0.016433000 
C        4.630208000    0.685228000   -0.001216000 
C        6.010038000    0.518962000   -0.077252000 
H        6.655503000    1.380711000    0.110091000 
C        6.563813000   -0.724359000   -0.405469000 
C        8.086281000   -0.887992000   -0.476119000 
C        5.673021000   -1.774007000   -0.678969000 
H        6.060039000   -2.749593000   -0.974336000 
C        4.285175000   -1.635947000   -0.606065000 
H        3.672040000   -2.489484000   -0.884821000 
C        3.750859000   -0.403109000   -0.232220000 
C        8.652812000    0.069749000   -1.536438000 
C        8.496931000   -2.314566000   -0.848235000 
C        8.694862000   -0.552587000    0.894856000 
H        8.232513000   -0.149248000   -2.530237000 
H        9.748196000   -0.032046000   -1.598705000 
H        8.429235000    1.121275000   -1.301610000 
H        8.137022000   -3.050555000   -0.112810000 
H        9.594827000   -2.387403000   -0.879008000 
H        8.119172000   -2.605735000   -1.840429000 
H        9.791143000   -0.659047000    0.864230000 
H        8.308051000   -1.227768000    1.673868000 
H        8.468799000    0.479430000    1.202645000 

123 
DtBuCzB-CBMe (2) S1 SRCT Toluene scf done: -2282.714964
C       -3.333526000    5.644681000   -0.760943000 
C       -4.078204000    3.236958000   -0.493343000 
H       -5.112883000    3.575007000   -0.584506000 
C       -3.806499000    1.880604000   -0.313341000 
C       -2.472461000    1.455932000   -0.204244000 
N       -2.420184000    0.070374000   -0.044846000 
C       -1.372647000    2.327350000   -0.208367000 
B        0.003345000    1.663480000    0.000251000 
C       -1.699752000    3.689500000   -0.399381000 
H       -0.880765000    4.405609000   -0.440276000 
C       -3.015466000    4.159877000   -0.549371000 
C        2.481379000    1.445287000    0.158127000 
C        3.819595000    1.858758000    0.260507000 
C        4.098412000    3.201828000    0.514254000 
H        5.135462000    3.533588000    0.601567000 
C        3.038646000    4.120528000    0.648767000 
C        1.718107000    3.662602000    0.498273000 
H        0.902858000    4.377363000    0.596977000 
C        1.383287000    2.314896000    0.233654000 
C        1.209121000   -0.625831000   -0.048476000 
N        2.420067000    0.072006000   -0.077267000 
C        1.203835000   -2.024084000    0.015149000 
H        2.134737000   -2.566696000    0.132217000 
C        0.004354000   -2.744777000   -0.064209000 
C       -1.195676000   -2.025266000   -0.158051000 
H       -2.118556000   -2.567948000   -0.326817000 
C       -1.208244000   -0.626981000   -0.066576000 
C        0.000328000    0.130372000   -0.036162000 
C       -6.000956000    0.513482000   -0.121250000 
C       -6.551605000   -0.751591000    0.140531000 
C       -8.071997000   -0.929365000    0.158253000 
C       -5.660555000   -1.806727000    0.398398000 
C       -4.274464000   -1.650689000    0.367358000 
H       -3.658913000   -2.506405000    0.633732000 
C       -3.741008000   -0.399009000    0.048975000 
C       -4.624187000    0.697854000   -0.155042000 
B       -0.938383000   -6.590557000    1.077886000 
C       -0.070631000   -5.157849000    1.338164000 
B       -0.808989000   -5.065058000   -1.356134000 
C        0.010496000   -4.234482000   -0.118169000 
C       -0.143485000   -4.401312000    2.640724000 
B        0.092432000   -6.576767000   -1.602762000 
H        0.152067000   -7.077770000   -2.692947000 
B       -1.422747000   -5.074013000    0.307444000 
B       -1.405337000   -6.571279000   -0.635774000 
B        1.388518000   -5.072762000    0.462490000 
B        0.961428000   -5.066059000   -1.258136000 
B        0.821501000   -6.589072000    1.175342000 
B        0.009540000   -7.519392000   -0.099422000 
B        1.474578000   -6.571494000   -0.476751000 
H        0.008493000   -8.720378000   -0.076044000 
H        1.613360000   -4.395011000   -2.007267000 
H        2.286048000   -4.450982000    0.947634000 
H        1.389405000   -6.985446000    2.153650000 
H        2.541145000   -7.064069000   -0.725468000 
H       -1.376031000   -4.395490000   -2.171945000 
H       -2.365083000   -4.448887000    0.692765000 
H       -1.610343000   -6.987299000    1.987778000 
H       -2.437619000   -7.063686000   -1.001585000 
H       -1.062098000   -4.662892000    3.180964000 
H       -0.144910000   -3.317250000    2.457620000 
H        0.720598000   -4.644837000    3.271675000 
H       -6.652326000    1.374513000   -0.289202000 
H       -6.046701000   -2.795166000    0.647214000 
C       -2.074377000    6.514663000   -0.786170000 
C       -4.235699000    6.140162000    0.381430000 
C       -4.064479000    5.818275000   -2.102587000 
C       -8.482484000   -2.371582000    0.463959000 
C       -8.638394000   -0.546714000   -1.219212000 
C       -8.679252000   -0.014379000    1.234438000 
H       -1.516762000    6.458033000    0.161343000 
H       -2.356275000    7.567364000   -0.941636000 
H       -1.394324000    6.229802000   -1.603506000 
H       -3.735789000    6.025576000    1.355726000 
H       -5.186853000    5.588872000    0.424845000 
H       -4.475056000    7.206978000    0.243401000 
H       -5.006934000    5.251406000   -2.133522000 
H       -3.437665000    5.473766000   -2.939614000 
H       -4.307062000    6.879958000   -2.271315000 
H       -9.580108000   -2.452624000    0.456942000 
H       -8.134274000   -2.696875000    1.456363000 
H       -8.094015000   -3.076980000   -0.286636000 
H       -9.734038000   -0.662863000   -1.226391000 
H       -8.221593000   -1.189784000   -2.009637000 
H       -8.412044000    0.497695000   -1.481165000 
H       -8.289183000   -0.266442000    2.232666000 
H       -9.774896000   -0.128213000    1.257035000 
H       -8.459153000    1.046867000    1.045145000 
C        3.365155000    5.589594000    0.941955000 
C        4.132415000    5.680350000    2.271533000 
C        2.109095000    6.457001000    1.054672000 
C        4.237154000    6.153350000   -0.192236000 
H        3.527354000    5.285903000    3.102534000 
H        4.382061000    6.729516000    2.498268000 
H        5.073946000    5.111870000    2.242432000 
H        1.450246000    6.121916000    1.870345000 
H        1.526526000    6.460097000    0.120630000 
H        2.397391000    7.497750000    1.267998000 
H        3.710335000    6.099190000   -1.157513000 
H        5.185174000    5.604707000   -0.295790000 
H        4.483040000    7.209471000    0.004193000 
C        4.627903000    0.684166000    0.011015000 
C        6.001585000    0.494228000   -0.073729000 
H        6.664809000    1.338463000    0.129407000 
C        6.534612000   -0.754938000   -0.433696000 
C        8.052435000   -0.937999000   -0.510748000 
C        5.629677000   -1.786662000   -0.735767000 
H        6.002042000   -2.756677000   -1.064919000 
C        4.246276000   -1.626001000   -0.654069000 
H        3.612625000   -2.453906000   -0.965218000 
C        3.733736000   -0.394859000   -0.236266000 
C        8.630640000    0.039827000   -1.547099000 
C        8.444127000   -2.359997000   -0.918719000 
C        8.664877000   -0.644195000    0.868838000 
H        8.206875000   -0.147738000   -2.545740000 
H        9.724206000   -0.077551000   -1.612329000 
H        8.423662000    1.088179000   -1.285072000 
H        8.073969000   -3.109486000   -0.202365000 
H        9.540911000   -2.446170000   -0.950478000 
H        8.064045000   -2.620679000   -1.918407000 
H        9.759446000   -0.764850000    0.832979000 
H        8.270217000   -1.333923000    1.630855000 
H        8.453393000    0.382701000    1.202540000 

123 
DtBuCzB-CBMe (2) T1 Toluene scf done: -2282.732496
C       -3.333068000    5.647730000   -0.720777000 
C       -4.079210000    3.236771000   -0.471471000 
H       -5.113324000    3.576004000   -0.562745000 
C       -3.807741000    1.881908000   -0.302262000 
C       -2.474361000    1.455760000   -0.193386000 
N       -2.421621000    0.070873000   -0.047342000 
C       -1.373810000    2.327934000   -0.189540000 
B        0.003554000    1.660510000    0.006372000 
C       -1.701582000    3.691757000   -0.371473000 
H       -0.883399000    4.408757000   -0.406932000 
C       -3.013685000    4.162505000   -0.519136000 
C        2.484085000    1.443844000    0.151070000 
C        3.822365000    1.858089000    0.249603000 
C        4.101852000    3.199455000    0.495668000 
H        5.138706000    3.531982000    0.580371000 
C        3.039824000    4.121395000    0.628804000 
C        1.722185000    3.663909000    0.484290000 
H        0.908224000    4.379832000    0.582964000 
C        1.385545000    2.314900000    0.225793000 
C        1.211784000   -0.623991000   -0.044522000 
N        2.421426000    0.071477000   -0.075389000 
C        1.204894000   -2.020303000    0.016277000 
H        2.137369000   -2.561566000    0.128580000 
C        0.004345000   -2.749283000   -0.060039000 
C       -1.196766000   -2.020502000   -0.156774000 
H       -2.120520000   -2.561662000   -0.325725000 
C       -1.210895000   -0.624310000   -0.067588000 
C        0.000263000    0.139318000   -0.032115000 
C       -6.005952000    0.517823000   -0.129765000 
C       -6.558681000   -0.746858000    0.117180000 
C       -8.080035000   -0.923567000    0.129658000 
C       -5.669370000   -1.805717000    0.365848000 
C       -4.282996000   -1.653399000    0.340367000 
H       -3.671342000   -2.514584000    0.596867000 
C       -3.747595000   -0.399865000    0.038126000 
C       -4.627757000    0.697715000   -0.157702000 
B       -0.947196000   -6.600419000    1.079797000 
C       -0.083613000   -5.173965000    1.355416000 
B       -0.796571000   -5.071415000   -1.354938000 
C        0.011198000   -4.230273000   -0.119244000 
C       -0.168025000   -4.411819000    2.652094000 
B        0.107837000   -6.583370000   -1.591619000 
H        0.177899000   -7.085391000   -2.681033000 
B       -1.418128000   -5.077348000    0.307132000 
B       -1.398234000   -6.575791000   -0.638146000 
B        1.375804000   -5.074031000    0.487054000 
B        0.972163000   -5.071105000   -1.240668000 
B        0.811358000   -6.597839000    1.193211000 
B        0.012004000   -7.526260000   -0.090576000 
B        1.479154000   -6.573777000   -0.452843000 
H        0.011745000   -8.727520000   -0.069752000 
H        1.635361000   -4.404636000   -1.984515000 
H        2.270723000   -4.453443000    0.979686000 
H        1.375698000   -6.996443000    2.173031000 
H        2.548885000   -7.064981000   -0.691857000 
H       -1.361434000   -4.406982000   -2.176920000 
H       -2.367785000   -4.456374000    0.682719000 
H       -1.631905000   -7.000404000    1.979095000 
H       -2.427340000   -7.068469000   -1.013359000 
H       -1.095597000   -4.661794000    3.182612000 
H       -0.158942000   -3.329006000    2.458310000 
H        0.686733000   -4.655764000    3.295614000 
H       -6.653852000    1.382786000   -0.290401000 
H       -6.057963000   -2.796222000    0.602533000 
C       -2.074661000    6.518712000   -0.742003000 
C       -4.234415000    6.133421000    0.426479000 
C       -4.065971000    5.828389000   -2.060473000 
C       -8.492090000   -2.368023000    0.422689000 
C       -8.642419000   -0.529624000   -1.245937000 
C       -8.689208000   -0.017380000    1.211786000 
H       -1.515719000    6.457043000    0.204406000 
H       -2.357848000    7.571976000   -0.890527000 
H       -1.395610000    6.239738000   -1.562196000 
H       -3.732784000    6.013818000    1.399257000 
H       -5.184732000    5.580541000    0.467850000 
H       -4.475741000    7.200484000    0.295362000 
H       -5.008708000    5.262167000   -2.093938000 
H       -3.440198000    5.489595000   -2.900563000 
H       -4.308871000    6.890959000   -2.221845000 
H       -9.589756000   -2.448202000    0.412929000 
H       -8.146019000   -2.701834000    1.413023000 
H       -8.102840000   -3.067585000   -0.332940000 
H       -9.738033000   -0.645196000   -1.257656000 
H       -8.223471000   -1.166201000   -2.040513000 
H       -8.414734000    0.516856000   -1.498494000 
H       -8.301363000   -0.277609000    2.208816000 
H       -9.784913000   -0.130689000    1.231395000 
H       -8.468181000    1.045289000    1.031547000 
C        3.369135000    5.590660000    0.914172000 
C        4.144510000    5.685219000    2.238777000 
C        2.114577000    6.459525000    1.030730000 
C        4.235159000    6.147155000   -0.228237000 
H        3.544169000    5.295023000    3.075159000 
H        4.396114000    6.735059000    2.459243000 
H        5.085788000    5.116529000    2.206666000 
H        1.460297000    6.128240000    1.851611000 
H        1.526625000    6.460238000    0.100072000 
H        2.405339000    7.500597000    1.238593000 
H        3.702439000    6.089786000   -1.190057000 
H        5.181890000    5.596918000   -0.335019000 
H        4.483707000    7.203554000   -0.037699000 
C        4.632059000    0.681880000    0.006228000 
C        6.007014000    0.495808000   -0.079341000 
H        6.667832000    1.343420000    0.117240000 
C        6.540388000   -0.752662000   -0.431876000 
C        8.059015000   -0.935679000   -0.510474000 
C        5.635707000   -1.787053000   -0.726030000 
H        6.009106000   -2.758712000   -1.049260000 
C        4.252270000   -1.629434000   -0.643525000 
H        3.620762000   -2.461641000   -0.946677000 
C        3.739815000   -0.397106000   -0.233581000 
C        8.635191000    0.036393000   -1.552896000 
C        8.450169000   -2.359793000   -0.911717000 
C        8.673415000   -0.634936000    0.866390000 
H        8.209284000   -0.156156000   -2.549711000 
H        9.728582000   -0.081076000   -1.620106000 
H        8.428648000    1.086083000   -1.295774000 
H        8.081609000   -3.105655000   -0.190769000 
H        9.546913000   -2.445911000   -0.945081000 
H        8.068289000   -2.625892000   -1.909301000 
H        9.767891000   -0.755918000    0.830247000 
H        8.279483000   -1.320388000    1.632671000 
H        8.462313000    0.393795000    1.194788000 

123 
DtBuCzB-CBMe (2) T2 Toluene scf done: -2282.720672 
C       -3.230762000    5.683321000   -0.670016000 
C       -4.015934000    3.283327000   -0.431088000 
H       -5.045177000    3.640920000   -0.516402000 
C       -3.775616000    1.920746000   -0.272379000 
C       -2.451360000    1.462007000   -0.169481000 
N       -2.430490000    0.074331000   -0.035835000 
C       -1.343035000    2.314298000   -0.169705000 
B        0.025834000    1.623292000    0.017402000 
C       -1.639709000    3.683383000   -0.339321000 
H       -0.805547000    4.382876000   -0.374266000 
C       -2.941855000    4.188175000   -0.478298000 
C        2.476317000    1.365291000    0.174480000 
C        3.853993000    1.778211000    0.254849000 
C        4.168600000    3.167545000    0.479623000 
H        5.213731000    3.473477000    0.543271000 
C        3.138393000    4.075330000    0.604037000 
C        1.784536000    3.614171000    0.489431000 
H        0.983569000    4.338717000    0.619353000 
C        1.405354000    2.242893000    0.240006000 
C        1.192416000   -0.688508000   -0.019257000 
N        2.410253000    0.004614000   -0.028795000 
C        1.171340000   -2.084028000    0.025750000 
H        2.089722000   -2.647624000    0.132798000 
C       -0.041910000   -2.765402000   -0.049957000 
C       -1.237467000   -2.043964000   -0.131133000 
H       -2.164229000   -2.581743000   -0.281319000 
C       -1.234905000   -0.648216000   -0.054186000 
C       -0.006023000    0.079069000   -0.020112000 
C       -6.007340000    0.611423000   -0.127534000 
C       -6.595742000   -0.640591000    0.083366000 
C       -8.122595000   -0.777651000    0.089061000 
C       -5.733332000   -1.727458000    0.297884000 
C       -4.341997000   -1.613002000    0.279551000 
H       -3.758782000   -2.503274000    0.498008000 
C       -3.767846000   -0.365628000    0.027182000 
C       -4.622439000    0.754971000   -0.146546000 
B       -1.084216000   -6.598413000    1.037602000 
C       -0.219201000   -5.162107000    1.328516000 
B       -0.810983000   -5.087506000   -1.388068000 
C       -0.054699000   -4.267538000   -0.098725000 
C       -0.355859000   -4.405023000    2.627590000 
B        0.090889000   -6.607618000   -1.581454000 
H        0.207146000   -7.112929000   -2.665084000 
B       -1.522925000   -5.089861000    0.232484000 
B       -1.456873000   -6.590149000   -0.698605000 
B        1.294084000   -5.111722000    0.543938000 
B        0.951203000   -5.103052000   -1.192401000 
B        0.667657000   -6.612077000    1.230629000 
B       -0.081995000   -7.543334000   -0.080306000 
B        1.409252000   -6.612693000   -0.382095000 
H       -0.094725000   -8.744139000   -0.049540000 
H        1.643684000   -4.439901000   -1.910784000 
H        2.164593000   -4.491771000    1.076680000 
H        1.170686000   -7.006667000    2.244435000 
H        2.483444000   -7.115298000   -0.571665000 
H       -1.322119000   -4.413149000   -2.235389000 
H       -2.480736000   -4.461021000    0.565778000 
H       -1.802345000   -6.983836000    1.916344000 
H       -2.471188000   -7.076715000   -1.118185000 
H       -1.318394000   -4.634549000    3.101639000 
H       -0.304461000   -3.321604000    2.450834000 
H        0.452314000   -4.684408000    3.315087000 
H       -6.629137000    1.499023000   -0.269407000 
H       -6.147316000   -2.716450000    0.496631000 
C       -1.952658000    6.525623000   -0.684979000 
C       -4.120041000    6.184141000    0.479323000 
C       -3.958149000    5.892391000   -2.007874000 
C       -8.571858000   -2.218511000    0.343069000 
C       -8.675291000   -0.333401000   -1.274634000 
C       -8.711607000    0.113060000    1.194468000 
H       -1.395245000    6.443602000    0.261015000 
H       -2.210410000    7.586654000   -0.825576000 
H       -1.279885000    6.237001000   -1.507268000 
H       -3.620947000    6.047830000    1.451346000 
H       -5.081136000    5.649795000    0.518444000 
H       -4.340695000    7.256781000    0.355627000 
H       -4.911890000    5.344856000   -2.045600000 
H       -3.339596000    5.545987000   -2.850358000 
H       -4.180169000    6.960696000   -2.162948000 
H       -9.671400000   -2.271068000    0.333325000 
H       -8.232317000   -2.588163000    1.322965000 
H       -8.200805000   -2.906739000   -0.431956000 
H       -9.773784000   -0.419682000   -1.290822000 
H       -8.271539000   -0.958578000   -2.086071000 
H       -8.419472000    0.713144000   -1.498775000 
H       -8.332547000   -0.184718000    2.184428000 
H       -9.810310000    0.029730000    1.209985000 
H       -8.460489000    1.173784000    1.044198000 
C        3.455660000    5.557824000    0.847856000 
C        4.292666000    5.693947000    2.129849000 
C        2.195191000    6.412731000    1.008039000 
C        4.255505000    6.099946000   -0.348173000 
H        3.744999000    5.304809000    3.002127000 
H        4.527960000    6.753338000    2.319790000 
H        5.244927000    5.147902000    2.059097000 
H        1.581686000    6.087674000    1.862340000 
H        1.566478000    6.396755000    0.104654000 
H        2.483677000    7.459387000    1.188378000 
H        3.679859000    6.007926000   -1.282208000 
H        5.204587000    5.560340000   -0.483410000 
H        4.492461000    7.165314000   -0.196982000 
C        4.630255000    0.638261000    0.032471000 
C        6.034400000    0.454545000   -0.063629000 
H        6.686197000    1.308943000    0.130806000 
C        6.564083000   -0.782305000   -0.413642000 
C        8.082703000   -0.971471000   -0.508933000 
C        5.651470000   -1.823314000   -0.686345000 
H        6.024968000   -2.799083000   -0.996699000 
C        4.248184000   -1.680328000   -0.588503000 
H        3.628992000   -2.530348000   -0.864633000 
C        3.730491000   -0.466608000   -0.190872000 
C        8.649800000   -0.001969000   -1.557936000 
C        8.462077000   -2.397514000   -0.915227000 
C        8.712926000   -0.673873000    0.860872000 
H        8.211553000   -0.192351000   -2.549820000 
H        9.741741000   -0.123028000   -1.638362000 
H        8.450261000    1.048429000   -1.297774000 
H        8.103272000   -3.142362000   -0.188175000 
H        9.557748000   -2.487140000   -0.964826000 
H        8.065278000   -2.662939000   -1.907294000 
H        9.806296000   -0.799533000    0.813559000 
H        8.324280000   -1.357213000    1.631740000 
H        8.509917000    0.356051000    1.190978000 

132 
DtBuCzB-CBiBu (3) S0 Toluene scf done: -2400.529749
C       -2.729271000    6.175958000   -0.671651000 
C       -3.669929000    3.823190000   -0.517408000 
H       -4.672214000    4.253296000   -0.587961000 
C       -3.525398000    2.446231000   -0.415615000 
C       -2.231656000    1.896771000   -0.336749000 
N       -2.300500000    0.511238000   -0.273326000 
C       -1.072361000    2.674969000   -0.298003000 
B        0.240812000    1.890085000   -0.111866000 
C       -1.273644000    4.067790000   -0.415681000 
H       -0.392444000    4.707844000   -0.427386000 
C       -2.536417000    4.660358000   -0.533676000 
C        2.679844000    1.462649000    0.069282000 
C        4.043407000    1.773254000    0.231522000 
C        4.403946000    3.066339000    0.585476000 
H        5.460684000    3.310383000    0.721018000 
C        3.418242000    4.056232000    0.772022000 
C        2.078933000    3.705255000    0.565013000 
H        1.311138000    4.464479000    0.707846000 
C        1.659782000    2.408621000    0.194290000 
C        1.271311000   -0.479669000   -0.301201000 
N        2.527302000    0.120551000   -0.251418000 
C        1.146875000   -1.871973000   -0.365576000 
H        2.022237000   -2.504723000   -0.302321000 
C       -0.109138000   -2.459288000   -0.498725000 
C       -1.255266000   -1.666329000   -0.524169000 
H       -2.214313000   -2.127515000   -0.720181000 
C       -1.156678000   -0.281458000   -0.341580000 
C        0.116271000    0.354400000   -0.251486000 
C       -5.837773000    1.275456000   -0.313302000 
C       -6.501628000    0.053630000   -0.149756000 
C       -8.033823000    0.012176000   -0.133978000 
C       -5.708417000   -1.092701000    0.012518000 
C       -4.312248000   -1.064857000   -0.013583000 
H       -3.781087000   -1.996348000    0.163806000 
C       -3.666503000    0.153775000   -0.220809000 
C       -4.447315000    1.331826000   -0.338679000 
B       -1.431558000   -6.291090000    0.228569000 
C       -0.497745000   -4.934705000    0.678718000 
B       -0.961451000   -4.613573000   -2.051661000 
C       -0.215568000   -3.954292000   -0.665505000 
C       -0.569686000   -4.240323000    2.034706000 
B       -0.147378000   -6.168275000   -2.335267000 
H       -0.018256000   -6.593477000   -3.451210000 
B       -1.744939000   -4.699315000   -0.465576000 
B       -1.726771000   -6.120570000   -1.512433000 
B        1.055320000   -4.927587000   -0.056694000 
B        0.784917000   -4.758207000   -1.793085000 
B        0.306817000   -6.425346000    0.491168000 
B       -0.438557000   -7.204289000   -0.920652000 
B        1.115666000   -6.352720000   -1.091565000 
H       -0.527500000   -8.400429000   -0.986471000 
H        1.544313000   -4.080887000   -2.424891000 
H        1.939213000   -4.406109000    0.552711000 
H        0.740159000   -6.934019000    1.486573000 
H        2.164446000   -6.906939000   -1.277950000 
H       -1.394014000   -3.838992000   -2.856005000 
H       -2.678445000   -4.032735000   -0.142386000 
H       -2.209921000   -6.729139000    1.023340000 
H       -2.749531000   -6.507456000   -2.008203000 
C       -1.485828000   -4.852358000    3.105115000 
H       -0.860199000   -3.189704000    1.870841000 
H        0.456188000   -4.213678000    2.428841000 
H       -6.404303000    2.205016000   -0.410719000 
H       -6.182778000   -2.060924000    0.174894000 
C       -1.398650000    6.932268000   -0.666564000 
C       -3.579358000    6.690828000    0.500941000 
C       -3.448006000    6.476691000   -1.996794000 
C       -8.570810000   -1.408768000    0.052403000 
C       -8.568149000    0.558997000   -1.467374000 
C       -8.554942000    0.881099000    1.021773000 
H       -0.843505000    6.782744000    0.272488000 
H       -1.586914000    8.011848000   -0.770012000 
H       -0.749942000    6.628479000   -1.502573000 
H       -3.085216000    6.489799000    1.464162000 
H       -4.572918000    6.218551000    0.528321000 
H       -3.731480000    7.778775000    0.415474000 
H       -4.435866000    5.994388000   -2.047410000 
H       -2.856796000    6.121414000   -2.854993000 
H       -3.601139000    7.561671000   -2.112903000 
H       -9.671416000   -1.391660000    0.050386000 
H       -8.249591000   -1.847596000    1.009642000 
H       -8.248894000   -2.079037000   -0.759457000 
H       -9.669837000    0.541339000   -1.475080000 
H       -8.211045000   -0.047700000   -2.313912000 
H       -8.250420000    1.598045000   -1.641434000 
H       -8.187519000    0.509856000    1.991056000 
H       -9.656443000    0.866639000    1.045736000 
H       -8.238095000    1.930113000    0.921908000 
C        3.848672000    5.470086000    1.183272000 
C        4.586256000    5.404392000    2.530347000 
C        2.656287000    6.417339000    1.336614000 
C        4.787367000    6.048692000    0.112361000 
H        3.933261000    4.996466000    3.317442000 
H        4.908127000    6.411304000    2.841279000 
H        5.484127000    4.770340000    2.477241000 
H        1.954629000    6.072937000    2.111934000 
H        2.098856000    6.533549000    0.394269000 
H        3.013019000    7.415378000    1.633735000 
H        4.281452000    6.109734000   -0.863673000 
H        5.692531000    5.436378000   -0.016733000 
H        5.110713000    7.063753000    0.393762000 
C        4.776159000    0.558830000   -0.063058000 
C        6.139793000    0.284964000   -0.116358000 
H        6.846559000    1.076125000    0.146064000 
C        6.601286000   -0.975153000   -0.515416000 
C        8.107058000   -1.258892000   -0.558895000 
C        5.637327000   -1.927399000   -0.881725000 
H        5.953013000   -2.909922000   -1.233555000 
C        4.263507000   -1.680799000   -0.833298000 
H        3.592699000   -2.461053000   -1.184449000 
C        3.819125000   -0.435536000   -0.389288000 
C        8.782781000   -0.279081000   -1.531411000 
C        8.412346000   -2.684788000   -1.023547000 
C        8.697164000   -1.072668000    0.848056000 
H        8.377874000   -0.391377000   -2.549092000 
H        9.867673000   -0.467225000   -1.572663000 
H        8.638315000    0.768184000   -1.226115000 
H        7.972071000   -3.438450000   -0.352589000 
H        9.501199000   -2.845955000   -1.032748000 
H        8.042425000   -2.873161000   -2.043175000 
H        9.781437000   -1.268527000    0.838163000 
H        8.231729000   -1.765718000    1.565964000 
H        8.546910000   -0.049224000    1.223514000 
H       -1.344727000   -5.947042000    3.091901000 
C       -2.964478000   -4.549665000    2.881189000 
C       -1.043889000   -4.345022000    4.476540000 
H       -3.341868000   -4.956509000    1.933471000 
H       -3.143538000   -3.461408000    2.878484000 
H       -3.572120000   -4.984007000    3.689801000 
H       -1.123505000   -3.246834000    4.536344000 
H        0.000111000   -4.618425000    4.694406000 
H       -1.676273000   -4.767046000    5.272157000 

132 
DtBuCzB-CBiBu (3) S1 Toluene scf done: -2400.423593 
C       -2.714141000    6.208520000   -0.641609000 
C       -3.666325000    3.862378000   -0.533064000 
H       -4.666886000    4.293779000   -0.608521000 
C       -3.514357000    2.478580000   -0.440486000 
C       -2.222670000    1.935313000   -0.350459000 
N       -2.290565000    0.542981000   -0.284284000 
C       -1.052099000    2.706137000   -0.285278000 
B        0.256766000    1.912616000   -0.098580000 
C       -1.258829000    4.101095000   -0.391070000 
H       -0.381198000    4.745168000   -0.378065000 
C       -2.527394000    4.691418000   -0.522013000 
C        2.701661000    1.466490000    0.097935000 
C        4.066571000    1.753919000    0.259078000 
C        4.453197000    3.049552000    0.603022000 
H        5.512150000    3.282546000    0.734448000 
C        3.473601000    4.048281000    0.769664000 
C        2.123402000    3.717925000    0.560704000 
H        1.370027000    4.493780000    0.685973000 
C        1.681118000    2.423342000    0.203798000 
C        1.262304000   -0.466734000   -0.278610000 
N        2.529557000    0.120574000   -0.227324000 
C        1.131735000   -1.860218000   -0.320629000 
H        2.006995000   -2.491411000   -0.220667000 
C       -0.122071000   -2.463083000   -0.489030000 
C       -1.251629000   -1.635757000   -0.551371000 
H       -2.213982000   -2.076987000   -0.784750000 
C       -1.143716000   -0.253139000   -0.345094000 
C        0.123928000    0.390510000   -0.238243000 
C       -5.819368000    1.292629000   -0.345244000 
C       -6.476224000    0.064535000   -0.163913000 
C       -8.006352000    0.015180000   -0.159364000 
C       -5.679559000   -1.076533000    0.030030000 
C       -4.285011000   -1.036541000    0.011511000 
H       -3.743454000   -1.955188000    0.225252000 
C       -3.646684000    0.183183000   -0.227006000 
C       -4.431560000    1.362213000   -0.363656000 
B       -1.472786000   -6.290713000    0.233481000 
C       -0.531712000   -4.957687000    0.703029000 
B       -0.987047000   -4.600789000   -2.041566000 
C       -0.235076000   -3.940414000   -0.663393000 
C       -0.596833000   -4.268039000    2.059230000 
B       -0.185306000   -6.160426000   -2.330169000 
H       -0.058963000   -6.581598000   -3.448126000 
B       -1.761281000   -4.683144000   -0.447521000 
B       -1.764839000   -6.100124000   -1.507104000 
B        1.012382000   -4.933178000   -0.040569000 
B        0.757217000   -4.758856000   -1.782125000 
B        0.263833000   -6.440428000    0.495632000 
B       -0.485377000   -7.201734000   -0.923153000 
B        1.075596000   -6.355706000   -1.085741000 
H       -0.582538000   -8.396699000   -0.999350000 
H        1.528504000   -4.087664000   -2.407689000 
H        1.903767000   -4.424984000    0.571169000 
H        0.701174000   -6.960294000    1.483775000 
H        2.121165000   -6.915873000   -1.273373000 
H       -1.419746000   -3.822601000   -2.843241000 
H       -2.690762000   -4.008900000   -0.125161000 
H       -2.261879000   -6.727580000    1.018933000 
H       -2.790763000   -6.475823000   -2.005308000 
C       -1.551893000   -4.844903000    3.115174000 
H       -0.839851000   -3.204950000    1.894252000 
H        0.422692000   -4.284492000    2.470377000 
H       -6.395328000    2.214132000   -0.460366000 
H       -6.149701000   -2.042002000    0.216809000 
C       -1.384527000    6.966062000   -0.608358000 
C       -3.580679000    6.708348000    0.526082000 
C       -3.415267000    6.527370000   -1.972563000 
C       -8.538958000   -1.403626000    0.053275000 
C       -8.530019000    0.531084000   -1.509998000 
C       -8.541179000    0.907977000    0.972419000 
H       -0.842230000    6.803832000    0.335854000 
H       -1.573207000    8.046739000   -0.699902000 
H       -0.724284000    6.673520000   -1.439120000 
H       -3.101126000    6.491171000    1.493123000 
H       -4.575664000    6.238811000    0.531511000 
H       -3.726877000    7.798274000    0.454143000 
H       -4.403388000    6.048436000   -2.041799000 
H       -2.813535000    6.180959000   -2.827029000 
H       -3.562605000    7.614569000   -2.076437000 
H       -9.639447000   -1.390888000    0.040177000 
H       -8.225663000   -1.819589000    1.023204000 
H       -8.206597000   -2.090165000   -0.740489000 
H       -9.631459000    0.507490000   -1.525619000 
H       -8.163262000   -0.092684000   -2.339738000 
H       -8.215982000    1.567596000   -1.703960000 
H       -8.180643000    0.560584000    1.952959000 
H       -9.642673000    0.886531000    0.986166000 
H       -8.230384000    1.956451000    0.851621000 
C        3.917448000    5.463331000    1.158564000 
C        4.656080000    5.409609000    2.506166000 
C        2.737984000    6.428822000    1.298671000 
C        4.862665000    6.014053000    0.077916000 
H        3.999346000    5.020227000    3.299462000 
H        4.987130000    6.418520000    2.801123000 
H        5.547205000    4.765828000    2.461805000 
H        2.032045000    6.104392000    2.078484000 
H        2.181816000    6.538734000    0.355032000 
H        3.108983000    7.425898000    1.581544000 
H        4.357313000    6.062665000   -0.899061000 
H        5.761838000    5.391089000   -0.039821000 
H        5.193988000    7.031259000    0.342481000 
C        4.778153000    0.530592000   -0.043702000 
C        6.132764000    0.227802000   -0.103949000 
H        6.858353000    0.997763000    0.169157000 
C        6.569021000   -1.039054000   -0.526329000 
C        8.067518000   -1.348173000   -0.573994000 
C        5.589453000   -1.968563000   -0.914900000 
H        5.887842000   -2.946352000   -1.292847000 
C        4.222739000   -1.693605000   -0.860212000 
H        3.532782000   -2.445098000   -1.238070000 
C        3.803094000   -0.449409000   -0.381381000 
C        8.759846000   -0.364133000   -1.531446000 
C        8.349642000   -2.771954000   -1.058944000 
C        8.658300000   -1.191352000    0.837028000 
H        8.354319000   -0.454333000   -2.550973000 
H        9.841059000   -0.571685000   -1.574056000 
H        8.634137000    0.680686000   -1.210332000 
H        7.894452000   -3.527769000   -0.400577000 
H        9.435573000   -2.951133000   -1.066918000 
H        7.980627000   -2.938662000   -2.082592000 
H        9.739013000   -1.405321000    0.823257000 
H        8.181444000   -1.887434000    1.544276000 
H        8.525538000   -0.171231000    1.227395000 
H       -1.437927000   -5.942916000    3.114244000 
C       -3.018246000   -4.509493000    2.860054000 
C       -1.124270000   -4.335893000    4.490554000 
H       -3.390376000   -4.927100000    1.915048000 
H       -3.170057000   -3.417334000    2.832394000 
H       -3.649391000   -4.911584000    3.667357000 
H       -1.180479000   -3.235739000    4.540113000 
H       -0.090801000   -4.630346000    4.730161000 
H       -1.780367000   -4.737206000    5.277629000 

132 
DtBuCzB-CBiBu (3) T1 Toluene scf done: -2400.441000 
C       -2.761381000    6.190451000   -0.594480000 
C       -3.699444000    3.835985000   -0.508609000 
H       -4.702082000    4.262083000   -0.584238000 
C       -3.538361000    2.455333000   -0.428262000 
C       -2.244014000    1.918761000   -0.339107000 
N       -2.302352000    0.527580000   -0.287332000 
C       -1.077791000    2.697587000   -0.265274000 
B        0.238083000    1.909868000   -0.094498000 
C       -1.294379000    4.092400000   -0.359342000 
H       -0.421793000    4.742783000   -0.339492000 
C       -2.563130000    4.674575000   -0.487182000 
C        2.689218000    1.482379000    0.084696000 
C        4.052736000    1.779461000    0.240441000 
C        4.431826000    3.075339000    0.579982000 
H        5.489248000    3.316040000    0.708451000 
C        3.443616000    4.070474000    0.749771000 
C        2.098214000    3.731699000    0.547453000 
H        1.341366000    4.503416000    0.675724000 
C        1.661850000    2.433519000    0.193737000 
C        1.261898000   -0.457194000   -0.281232000 
N        2.524003000    0.136995000   -0.234665000 
C        1.140204000   -1.848940000   -0.326028000 
H        2.021996000   -2.472338000   -0.233642000 
C       -0.111579000   -2.469093000   -0.488217000 
C       -1.247388000   -1.640626000   -0.549501000 
H       -2.207954000   -2.088129000   -0.778518000 
C       -1.150841000   -0.259181000   -0.347784000 
C        0.115660000    0.399264000   -0.237539000 
C       -5.839004000    1.259544000   -0.355156000 
C       -6.490235000    0.028600000   -0.191332000 
C       -8.020848000   -0.028909000   -0.193267000 
C       -5.688425000   -1.110676000   -0.007723000 
C       -4.294267000   -1.066068000   -0.019424000 
H       -3.751838000   -1.986317000    0.183381000 
C       -3.661149000    0.158684000   -0.239430000 
C       -4.450626000    1.332820000   -0.366793000 
B       -1.414073000   -6.311161000    0.279291000 
C       -0.468696000   -4.980558000    0.728165000 
B       -1.006547000   -4.613471000   -2.009717000 
C       -0.216016000   -3.938165000   -0.664274000 
C       -0.495313000   -4.290305000    2.083244000 
B       -0.205209000   -6.168806000   -2.322284000 
H       -0.110708000   -6.589530000   -3.443863000 
B       -1.724516000   -4.698602000   -0.388286000 
B       -1.758965000   -6.115458000   -1.450992000 
B        1.045288000   -4.930427000   -0.067454000 
B        0.745140000   -4.760460000   -1.803671000 
B        0.330270000   -6.450347000    0.488009000 
B       -0.456243000   -7.212941000   -0.909257000 
B        1.093515000   -6.353849000   -1.116627000 
H       -0.547930000   -8.408543000   -0.986148000 
H        1.498019000   -4.088676000   -2.451306000 
H        1.955171000   -4.422160000    0.517260000 
H        0.805998000   -6.970365000    1.458530000 
H        2.136896000   -6.907190000   -1.335814000 
H       -1.473014000   -3.842603000   -2.799901000 
H       -2.649649000   -4.031035000   -0.039161000 
H       -2.180604000   -6.754261000    1.084086000 
H       -2.797514000   -6.496652000   -1.918638000 
C       -1.437368000   -4.847929000    3.160934000 
H       -0.721651000   -3.223007000    1.918006000 
H        0.531673000   -4.323234000    2.474591000 
H       -6.416898000    2.180802000   -0.461757000 
H       -6.155186000   -2.080469000    0.164795000 
C       -1.437722000    6.957703000   -0.553323000 
C       -3.633450000    6.672440000    0.576693000 
C       -3.463603000    6.513671000   -1.923845000 
C       -8.546356000   -1.453325000   -0.001134000 
C       -8.542311000    0.501514000   -1.538784000 
C       -8.564278000    0.845741000    0.948200000 
H       -0.895237000    6.791893000    0.390132000 
H       -1.634847000    8.037499000   -0.635879000 
H       -0.774534000    6.677585000   -1.386013000 
H       -3.152873000    6.451932000    1.542436000 
H       -4.624606000    6.194839000    0.577450000 
H       -3.788768000    7.761443000    0.513075000 
H       -4.448184000    6.028326000   -1.998369000 
H       -2.858181000    6.179170000   -2.780412000 
H       -3.619046000    7.600383000   -2.018702000 
H       -9.646834000   -1.446433000   -0.018395000 
H       -8.234604000   -1.880244000    0.964522000 
H       -8.207204000   -2.127728000   -0.802400000 
H       -9.643468000    0.471881000   -1.559522000 
H       -8.168588000   -0.108944000   -2.375321000 
H       -8.233420000    1.542308000   -1.717713000 
H       -8.204853000    0.487616000    1.925319000 
H       -9.665636000    0.818306000    0.958449000 
H       -8.258688000    1.897370000    0.842041000 
C        3.881494000    5.486988000    1.137509000 
C        4.621143000    5.435138000    2.484731000 
C        2.698131000    6.447438000    1.277949000 
C        4.823920000    6.040248000    0.055673000 
H        3.966433000    5.043337000    3.278475000 
H        4.948155000    6.445328000    2.779172000 
H        5.515102000    4.795334000    2.439964000 
H        1.994665000    6.121206000    2.059223000 
H        2.140545000    6.554271000    0.334793000 
H        3.065497000    7.446174000    1.559327000 
H        4.317841000    6.086995000   -0.920989000 
H        5.725892000    5.421459000   -0.062420000 
H        5.151099000    7.058607000    0.320165000 
C        4.772895000    0.559599000   -0.061067000 
C        6.130884000    0.269147000   -0.125208000 
H        6.850279000    1.046684000    0.142564000 
C        6.574359000   -0.993427000   -0.544998000 
C        8.075512000   -1.292934000   -0.598325000 
C        5.599710000   -1.930977000   -0.927218000 
H        5.904351000   -2.907596000   -1.303326000 
C        4.231138000   -1.667892000   -0.868354000 
H        3.546317000   -2.426977000   -1.239875000 
C        3.805190000   -0.426261000   -0.392274000 
C        8.757061000   -0.307301000   -1.561389000 
C        8.364569000   -2.716172000   -1.080985000 
C        8.671263000   -1.129137000    0.809471000 
H        8.347129000   -0.402401000   -2.578744000 
H        9.839339000   -0.507862000   -1.609067000 
H        8.626171000    0.737491000   -1.242134000 
H        7.917145000   -3.473292000   -0.418795000 
H        9.451583000   -2.888419000   -1.093232000 
H        7.992254000   -2.887968000   -2.102602000 
H        9.753086000   -1.336938000    0.792295000 
H        8.201229000   -1.825905000    1.520652000 
H        8.534110000   -0.108690000    1.197585000 
H       -1.330413000   -5.946705000    3.170241000 
C       -2.906211000   -4.507183000    2.928658000 
C       -0.982733000   -4.326741000    4.523092000 
H       -3.300111000   -4.941470000    2.000252000 
H       -3.051748000   -3.414854000    2.881500000 
H       -3.523155000   -4.888605000    3.756793000 
H       -1.033197000   -3.225841000    4.562007000 
H        0.053719000   -4.623145000    4.747000000 
H       -1.625998000   -4.716836000    5.326309000 

132 
DtBuCzB-CBiBu (3) T2 Toluene scf done: -2400.429347 
C       -2.761576000    6.190419000   -0.594528000 
C       -3.699577000    3.835939000   -0.508561000 
H       -4.702224000    4.262028000   -0.584110000 
C       -3.538449000    2.455294000   -0.428201000 
C       -2.244082000    1.918760000   -0.339161000 
N       -2.302367000    0.527583000   -0.287319000 
C       -1.077853000    2.697602000   -0.265415000 
B        0.238043000    1.909905000   -0.094719000 
C       -1.294501000    4.092412000   -0.359462000 
H       -0.421938000    4.742828000   -0.339645000 
C       -2.563268000    4.674548000   -0.487224000 
C        2.689188000    1.482425000    0.084531000 
C        4.052683000    1.779523000    0.240351000 
C        4.431752000    3.075418000    0.579859000 
H        5.489161000    3.316127000    0.708394000 
C        3.443528000    4.070551000    0.749530000 
C        2.098141000    3.731760000    0.547153000 
H        1.341287000    4.503480000    0.675359000 
C        1.661793000    2.433569000    0.193476000 
C        1.261883000   -0.457164000   -0.281369000 
N        2.523996000    0.137028000   -0.234752000 
C        1.140182000   -1.848901000   -0.326240000 
H        2.021968000   -2.472313000   -0.233920000 
C       -0.111605000   -2.469070000   -0.488390000 
C       -1.247414000   -1.640596000   -0.549611000 
H       -2.208003000   -2.088083000   -0.778597000 
C       -1.150847000   -0.259171000   -0.347847000 
C        0.115645000    0.399295000   -0.237647000 
C       -5.839055000    1.259419000   -0.354865000 
C       -6.490219000    0.028456000   -0.190934000 
C       -8.020833000   -0.029127000   -0.192772000 
C       -5.688346000   -1.110784000   -0.007347000 
C       -4.294190000   -1.066121000   -0.019196000 
H       -3.751683000   -1.986326000    0.183612000 
C       -3.661149000    0.158646000   -0.239321000 
C       -4.450680000    1.332754000   -0.366640000 
B       -1.414023000   -6.311123000    0.279071000 
C       -0.468555000   -4.980527000    0.727852000 
B       -1.006780000   -4.613328000   -2.009874000 
C       -0.216059000   -3.938130000   -0.664473000 
C       -0.494974000   -4.290372000    2.082998000 
B       -0.205509000   -6.168653000   -2.322660000 
H       -0.111172000   -6.589297000   -3.444282000 
B       -1.724575000   -4.698541000   -0.388382000 
B       -1.759153000   -6.115335000   -1.451156000 
B        1.045350000   -4.930410000   -0.067944000 
B        0.744927000   -4.760355000   -1.804094000 
B        0.330358000   -6.450329000    0.487546000 
B       -0.456359000   -7.212855000   -0.909649000 
B        1.093384000   -6.353782000   -1.117195000 
H       -0.548060000   -8.408451000   -0.986592000 
H        1.497670000   -4.088486000   -2.451796000 
H        1.955308000   -4.422218000    0.516715000 
H        0.806176000   -6.970428000    1.457979000 
H        2.136711000   -6.907163000   -1.336536000 
H       -1.473281000   -3.842370000   -2.799951000 
H       -2.649616000   -4.030950000   -0.039048000 
H       -2.180387000   -6.754292000    1.083982000 
H       -2.797758000   -6.496523000   -1.918679000 
C       -1.436852000   -4.848060000    3.160812000 
H       -0.721310000   -3.223052000    1.917889000 
H        0.532076000   -4.323347000    2.474172000 
H       -6.417003000    2.180646000   -0.461442000 
H       -6.155056000   -2.080581000    0.165278000 
C       -1.437948000    6.957729000   -0.553496000 
C       -3.633567000    6.672405000    0.576705000 
C       -3.463922000    6.513590000   -1.923842000 
C       -8.546259000   -1.453554000   -0.000493000 
C       -8.542384000    0.501154000   -1.538313000 
C       -8.564273000    0.845581000    0.948644000 
H       -0.895375000    6.791957000    0.389915000 
H       -1.635135000    8.037512000   -0.636052000 
H       -0.774817000    6.677630000   -1.386239000 
H       -3.152901000    6.451936000    1.542412000 
H       -4.624707000    6.194773000    0.577554000 
H       -3.788927000    7.761401000    0.513075000 
H       -4.448489000    6.028203000   -1.998272000 
H       -2.858555000    6.179095000   -2.780451000 
H       -3.619414000    7.600294000   -2.018706000 
H       -9.646739000   -1.446716000   -0.017678000 
H       -8.234414000   -1.880382000    0.965174000 
H       -8.207136000   -2.128003000   -0.801732000 
H       -9.643541000    0.471451000   -1.559010000 
H       -8.168652000   -0.109348000   -2.374814000 
H       -8.233556000    1.541951000   -1.717332000 
H       -8.204763000    0.487577000    1.925776000 
H       -9.665628000    0.818045000    0.958958000 
H       -8.258795000    1.897230000    0.842376000 
C        3.881376000    5.487092000    1.137234000 
C        4.620905000    5.435318000    2.484528000 
C        2.698032000    6.447590000    1.277516000 
C        4.823917000    6.040266000    0.055454000 
H        3.966112000    5.043586000    3.278238000 
H        4.947909000    6.445521000    2.778929000 
H        5.514855000    4.795493000    2.439887000 
H        1.994460000    6.121396000    2.058710000 
H        2.140565000    6.554433000    0.334292000 
H        3.065408000    7.446314000    1.558921000 
H        4.317923000    6.086984000   -0.921253000 
H        5.725875000    5.421433000   -0.062529000 
H        5.151111000    7.058626000    0.319926000 
C        4.772871000    0.559646000   -0.061004000 
C        6.130875000    0.269218000   -0.125003000 
H        6.850224000    1.046791000    0.142785000 
C        6.574419000   -0.993368000   -0.544679000 
C        8.075588000   -1.292847000   -0.597849000 
C        5.599822000   -1.930957000   -0.926925000 
H        5.904503000   -2.907599000   -1.302937000 
C        4.231236000   -1.667890000   -0.868205000 
H        3.546503000   -2.427040000   -1.239750000 
C        3.805213000   -0.426249000   -0.392237000 
C        8.757211000   -0.307283000   -1.560932000 
C        8.364733000   -2.716117000   -1.080363000 
C        8.671205000   -1.128916000    0.809986000 
H        8.347357000   -0.402458000   -2.578311000 
H        9.839492000   -0.507846000   -1.608512000 
H        8.626297000    0.737532000   -1.241763000 
H        7.917282000   -3.473194000   -0.418144000 
H        9.451754000   -2.888332000   -1.092508000 
H        7.992505000   -2.888011000   -2.101995000 
H        9.753036000   -1.336689000    0.792928000 
H        8.201124000   -1.825639000    1.521182000 
H        8.533983000   -0.108441000    1.198001000 
H       -1.329986000   -5.946846000    3.169967000 
C       -2.905716000   -4.507150000    2.928904000 
C       -0.981892000   -4.327087000    4.522940000 
H       -3.299854000   -4.941241000    2.000509000 
H       -3.051164000   -3.414799000    2.881967000 
H       -3.522521000   -4.888656000    3.757105000 
H       -1.032253000   -3.226188000    4.562004000 
H        0.054580000   -4.623611000    4.746595000 
H       -1.625026000   -4.717229000    5.326239000 

132 
DtBuCzB-CBTMS (4) S0 Toluene scf done: -2651.812274
C       -3.574438000    5.847480000   -0.580924000 
C       -4.229274000    3.398926000   -0.434839000 
H       -5.276454000    3.708249000   -0.484044000 
C       -3.921778000    2.047789000   -0.349825000 
C       -2.571515000    1.652939000   -0.298914000 
N       -2.476322000    0.268322000   -0.247944000 
C       -1.511450000    2.562371000   -0.274419000 
B       -0.110863000    1.937353000   -0.127485000 
C       -1.877200000    3.922767000   -0.373214000 
H       -1.077565000    4.661953000   -0.394146000 
C       -3.202729000    4.363916000   -0.461979000 
C        2.365448000    1.802000000   -0.015766000 
C        3.686649000    2.270526000    0.114152000 
C        3.901274000    3.593444000    0.476491000 
H        4.925040000    3.959587000    0.587688000 
C        2.810885000    4.456994000    0.703143000 
C        1.517187000    3.951626000    0.526651000 
H        0.669143000    4.612632000    0.700582000 
C        1.244345000    2.618437000    0.149287000 
C        1.187158000   -0.291554000   -0.367031000 
N        2.363758000    0.454400000   -0.349302000 
C        1.228821000   -1.688986000   -0.437768000 
H        2.175143000   -2.212081000   -0.416930000 
C        0.047783000   -2.421355000   -0.524843000 
C       -1.183717000   -1.769919000   -0.519516000 
H       -2.085541000   -2.347650000   -0.672935000 
C       -1.247952000   -0.383357000   -0.343384000 
C       -0.056849000    0.399016000   -0.280119000 
C       -6.079343000    0.615572000   -0.226813000 
C       -6.595073000   -0.676471000   -0.071082000 
C       -8.111805000   -0.895264000   -0.036413000 
C       -5.671891000   -1.724877000    0.063212000 
C       -4.288866000   -1.535341000    0.018844000 
H       -3.653109000   -2.402611000    0.175352000 
C       -3.790785000   -0.247495000   -0.178981000 
C       -4.705334000    0.832619000   -0.270863000 
B       -0.569135000   -6.365395000    0.477587000 
C        0.309801000   -4.905974000    0.669191000 
B       -0.952319000   -4.672528000   -1.798606000 
C        0.087870000   -3.923099000   -0.670799000 
Si       0.586660000   -4.189808000    2.467997000 
B       -0.097657000   -6.130698000   -2.341000000 
H       -0.252500000   -6.546081000   -3.457819000 
B       -1.234749000   -4.821882000   -0.052474000 
B       -1.370212000   -6.245125000   -1.097746000 
B        1.575015000   -4.744947000   -0.473760000 
B        0.798696000   -4.622606000   -2.059090000 
B        1.172418000   -6.310897000    0.226840000 
B        0.139293000   -7.180970000   -0.928890000 
B        1.482159000   -6.168151000   -1.517181000 
H        0.163461000   -8.380494000   -0.993607000 
H        1.268955000   -3.868754000   -2.862645000 
H        2.557289000   -4.143970000   -0.165826000 
H        1.930528000   -6.771216000    1.034477000 
H        2.485226000   -6.608338000   -2.009595000 
H       -1.675257000   -3.962840000   -2.436755000 
H       -2.103799000   -4.247979000    0.532556000 
H       -1.039893000   -6.872560000    1.453593000 
H       -2.447007000   -6.741905000   -1.287795000 
C        0.189724000   -5.580407000    3.662308000 
C       -0.539812000   -2.732786000    2.815531000 
C        2.385832000   -3.696051000    2.651438000 
H       -6.750517000    1.474539000   -0.304208000 
H       -6.028163000   -2.743778000    0.217179000 
C       -2.341699000    6.754746000   -0.589355000 
C       -4.458463000    6.249281000    0.610563000 
C       -4.346096000    6.073229000   -1.891091000 
C       -8.478044000   -2.369511000    0.149869000 
C       -8.722087000   -0.409543000   -1.360871000 
C       -8.715992000   -0.096582000    1.129508000 
H       -1.756147000    6.662396000    0.338511000 
H       -2.657028000    7.805712000   -0.677116000 
H       -1.676884000    6.537295000   -1.439514000 
H       -3.927571000    6.099469000    1.563503000 
H       -5.389343000    5.663686000    0.649192000 
H       -4.738287000    7.312588000    0.538859000 
H       -5.271937000    5.479721000   -1.930423000 
H       -3.732553000    5.796044000   -2.762289000 
H       -4.626204000    7.133947000   -1.993770000 
H       -9.573153000   -2.480110000    0.163152000 
H       -8.094272000   -2.771514000    1.100244000 
H       -8.092522000   -2.995172000   -0.669809000 
H       -9.814459000   -0.553841000   -1.355712000 
H       -8.307882000   -0.968506000   -2.214224000 
H       -8.527889000    0.659709000   -1.533981000 
H       -8.295502000   -0.425368000    2.092544000 
H       -9.807867000   -0.239663000    1.166865000 
H       -8.525493000    0.982676000    1.030762000 
C        3.082267000    5.907422000    1.122848000 
C        3.865729000    5.914971000    2.445385000 
C        1.790803000    6.702952000    1.327373000 
C        3.909981000    6.606890000    0.032682000 
H        3.292349000    5.422031000    3.245750000 
H        4.074478000    6.949481000    2.762120000 
H        4.831052000    5.394428000    2.354655000 
H        1.159848000    6.266788000    2.117128000 
H        1.194384000    6.763974000    0.403910000 
H        2.035145000    7.732531000    1.630517000 
H        3.369458000    6.617475000   -0.926500000 
H        4.877531000    6.109523000   -0.132979000 
H        4.117933000    7.650329000    0.319211000 
C        4.549355000    1.154592000   -0.215944000 
C        5.933668000    1.044699000   -0.310665000 
H        6.549439000    1.911549000   -0.057892000 
C        6.529041000   -0.147834000   -0.739310000 
C        8.055886000   -0.250863000   -0.827852000 
C        5.674262000   -1.203654000   -1.092400000 
H        6.093640000   -2.137658000   -1.467288000 
C        4.282840000   -1.121939000   -1.002981000 
H        3.698703000   -1.971019000   -1.349436000 
C        3.707485000    0.057022000   -0.529088000 
C        8.583412000    0.814085000   -1.802542000 
C        8.513839000   -1.624682000   -1.323062000 
C        8.659417000   -0.013814000    0.565699000 
H        8.165194000    0.667851000   -2.810479000 
H        9.681222000    0.755681000   -1.876385000 
H        8.326050000    1.833094000   -1.476684000 
H        8.185226000   -2.433507000   -0.652352000 
H        9.613379000   -1.655630000   -1.364330000 
H        8.139482000   -1.842770000   -2.335114000 
H        9.758610000   -0.078167000    0.523799000 
H        8.300591000   -0.767034000    1.284214000 
H        8.398366000    0.979134000    0.961733000 
H        0.766913000   -6.491913000    3.448141000 
H       -0.879547000   -5.837510000    3.654565000 
H        0.449589000   -5.243880000    4.679372000 
H       -0.429379000   -2.476016000    3.882123000 
H       -1.599008000   -2.971698000    2.638545000 
H       -0.279157000   -1.843125000    2.225129000 
H        2.652250000   -2.833251000    2.023549000 
H        3.065071000   -4.527430000    2.410051000 
H        2.561264000   -3.411272000    3.701681000 

132 
DtBuCzB-CBTMS (4) S1 SRCT Toluene scf done: -2651.705908 
C       -3.494511000    5.918575000   -0.566363000 
C       -4.184520000    3.482174000   -0.460821000 
H       -5.227191000    3.802000000   -0.520294000 
C       -3.880687000    2.122547000   -0.379517000 
C       -2.536922000    1.722206000   -0.310605000 
N       -2.452411000    0.329499000   -0.252931000 
C       -1.456196000    2.615813000   -0.258658000 
B       -0.065102000    1.970301000   -0.104219000 
C       -1.815459000    3.980649000   -0.351019000 
H       -1.012803000    4.716115000   -0.346691000 
C       -3.142552000    4.430105000   -0.459301000 
C        2.417177000    1.793582000    0.027166000 
C        3.746151000    2.226799000    0.156895000 
C        3.998263000    3.554361000    0.506115000 
H        5.028592000    3.900544000    0.613517000 
C        2.919935000    4.437892000    0.709136000 
C        1.608886000    3.963934000    0.530532000 
H        0.778745000    4.651312000    0.684206000 
C        1.300859000    2.631284000    0.169704000 
C        1.189159000   -0.282821000   -0.329311000 
N        2.384180000    0.439233000   -0.308923000 
C        1.213238000   -1.683876000   -0.381127000 
H        2.156535000   -2.213465000   -0.323303000 
C        0.030622000   -2.419880000   -0.507415000 
C       -1.184334000   -1.722968000   -0.538589000 
H       -2.097225000   -2.271762000   -0.739800000 
C       -1.226191000   -0.336153000   -0.335469000 
C       -0.034661000    0.442237000   -0.253110000 
C       -6.042025000    0.695039000   -0.267670000 
C       -6.561765000   -0.597762000   -0.091892000 
C       -8.077666000   -0.810597000   -0.074975000 
C       -5.645180000   -1.648502000    0.080953000 
C       -4.263230000   -1.459004000    0.048550000 
H       -3.625444000   -2.317097000    0.246274000 
C       -3.761195000   -0.175610000   -0.183015000 
C       -4.670168000    0.913024000   -0.300260000 
B       -0.705933000   -6.376067000    0.381692000 
C        0.176428000   -4.942831000    0.670818000 
B       -0.915857000   -4.625401000   -1.879309000 
C        0.056031000   -3.905848000   -0.676639000 
Si       0.336540000   -4.264459000    2.494917000 
B       -0.046717000   -6.085983000   -2.395098000 
H       -0.133418000   -6.475989000   -3.528392000 
B       -1.306946000   -4.804645000   -0.155034000 
B       -1.400317000   -6.203763000   -1.239997000 
B        1.508435000   -4.757965000   -0.387614000 
B        0.848024000   -4.597679000   -2.023657000 
B        1.048551000   -6.339856000    0.247035000 
B        0.082642000   -7.168591000   -0.994703000 
B        1.474371000   -6.159461000   -1.469573000 
H        0.095219000   -8.366529000   -1.086852000 
H        1.384018000   -3.835262000   -2.777342000 
H        2.476753000   -4.175192000   -0.005732000 
H        1.752394000   -6.829024000    1.086237000 
H        2.502750000   -6.603554000   -1.903026000 
H       -1.589942000   -3.892139000   -2.545112000 
H       -2.208868000   -4.232463000    0.380769000 
H       -1.251911000   -6.897164000    1.310714000 
H       -2.469101000   -6.680137000   -1.510799000 
C       -0.048506000   -5.702056000    3.636394000 
C       -0.876877000   -2.872502000    2.817629000 
C        2.096922000   -3.685535000    2.778772000 
H       -6.714225000    1.550540000   -0.368015000 
H       -6.006779000   -2.660784000    0.261261000 
C       -2.254838000    6.816217000   -0.541135000 
C       -4.397673000    6.314945000    0.613181000 
C       -4.239972000    6.166992000   -1.888185000 
C       -8.453701000   -2.276955000    0.149336000 
C       -8.661410000   -0.361800000   -1.425049000 
C       -8.698403000    0.026647000    1.055368000 
H       -1.687357000    6.707663000    0.395951000 
H       -2.561003000    7.870536000   -0.622197000 
H       -1.576138000    6.602966000   -1.381101000 
H       -3.887326000    6.145284000    1.573935000 
H       -5.336132000    5.740825000    0.625246000 
H       -4.661333000    7.383114000    0.550176000 
H       -5.171330000    5.584571000   -1.950770000 
H       -3.613345000    5.892041000   -2.750708000 
H       -4.504725000    7.232514000   -1.983576000 
H       -9.549328000   -2.381998000    0.147411000 
H       -8.088020000   -2.651600000    1.117812000 
H       -8.057977000   -2.928580000   -0.644756000 
H       -9.754335000   -0.501355000   -1.433214000 
H       -8.235914000   -0.948884000   -2.253485000 
H       -8.458976000    0.700706000   -1.627060000 
H       -8.295299000   -0.272549000    2.035223000 
H       -9.790831000   -0.114641000    1.077755000 
H       -8.505411000    1.102076000    0.926010000 
C        3.216556000    5.889757000    1.103333000 
C        3.999870000    5.905292000    2.426393000 
C        1.942493000    6.716616000    1.293247000 
C        4.059510000    6.553068000    0.001571000 
H        3.416918000    5.436357000    3.234182000 
H        4.225482000    6.941794000    2.725161000 
H        4.955528000    5.366162000    2.345344000 
H        1.301808000    6.306685000    2.088980000 
H        1.348023000    6.774714000    0.368559000 
H        2.209545000    7.745493000    1.579543000 
H        3.520761000    6.554701000   -0.958620000 
H        5.017885000    6.035035000   -0.152183000 
H        4.284269000    7.598243000    0.269225000 
C        4.578643000    1.091433000   -0.177855000 
C        5.956423000    0.939271000   -0.276558000 
H        6.600433000    1.781727000   -0.012945000 
C        6.516959000   -0.267729000   -0.725629000 
C        8.038551000   -0.410541000   -0.815319000 
C        5.634953000   -1.295282000   -1.100974000 
H        6.028393000   -2.230365000   -1.499471000 
C        4.248217000   -1.172219000   -1.007911000 
H        3.634669000   -1.990309000   -1.379673000 
C        3.708203000    0.013404000   -0.502342000 
C        8.594453000    0.655638000   -1.773686000 
C        8.461202000   -1.788451000   -1.329879000 
C        8.645390000   -0.209019000    0.583115000 
H        8.173581000    0.535926000   -2.783924000 
H        9.690213000    0.567255000   -1.847235000 
H        8.365372000    1.676184000   -1.432356000 
H        8.109176000   -2.598090000   -0.672237000 
H        9.559590000   -1.847557000   -1.368350000 
H        8.084984000   -1.981237000   -2.346298000 
H        9.742388000   -0.302168000    0.539510000 
H        8.266588000   -0.963247000    1.290102000 
H        8.411002000    0.784638000    0.993436000 
H        0.577984000   -6.580997000    3.424626000 
H       -1.103573000   -6.005813000    3.573446000 
H        0.150924000   -5.383306000    4.672564000 
H       -0.801569000   -2.604053000    3.884322000 
H       -1.916804000   -3.175814000    2.624850000 
H       -0.659677000   -1.970086000    2.228756000 
H        2.353614000   -2.803717000    2.173499000 
H        2.828245000   -4.479941000    2.566852000 
H        2.202513000   -3.403353000    3.839018000 

132 
DtBuCzB-CBTMS (4) T1 Toluene scf done: -2651.723026
C       -3.421922000    5.953780000   -0.531141000 
C       -4.139091000    3.522660000   -0.447113000 
H       -5.177614000    3.854768000   -0.508625000 
C       -3.849770000    2.161976000   -0.376476000 
C       -2.511045000    1.746030000   -0.305305000 
N       -2.440686000    0.354943000   -0.259582000 
C       -1.419729000    2.628970000   -0.242710000 
B       -0.034678000    1.967277000   -0.098790000 
C       -1.765719000    3.998995000   -0.325850000 
H       -0.956349000    4.726662000   -0.313899000 
C       -3.083929000    4.462141000   -0.434235000 
C        2.448607000    1.769271000    0.023805000 
C        3.781392000    2.191209000    0.151324000 
C        4.046241000    3.515106000    0.494537000 
H        5.079314000    3.852723000    0.601060000 
C        2.973121000    4.411629000    0.696237000 
C        1.660968000    3.950325000    0.520885000 
H        0.838451000    4.646650000    0.673738000 
C        1.338979000    2.619063000    0.164302000 
C        1.199900000   -0.293422000   -0.323755000 
N        2.401905000    0.416394000   -0.304877000 
C        1.208820000   -1.691546000   -0.375844000 
H        2.148267000   -2.229036000   -0.323370000 
C        0.018267000   -2.423759000   -0.496460000 
C       -1.190426000   -1.707079000   -0.532678000 
H       -2.109039000   -2.246434000   -0.733240000 
C       -1.220860000   -0.321694000   -0.336939000 
C       -0.019481000    0.450692000   -0.248795000 
C       -6.029884000    0.761312000   -0.289772000 
C       -6.565397000   -0.524481000   -0.130864000 
C       -8.084466000   -0.720579000   -0.122906000 
C       -5.661636000   -1.587778000    0.035225000 
C       -4.277582000   -1.416620000    0.012257000 
H       -3.653386000   -2.286073000    0.201955000 
C       -3.759330000   -0.137604000   -0.201234000 
C       -4.654048000    0.960574000   -0.312708000 
B       -0.791650000   -6.378984000    0.353815000 
C        0.092032000   -4.960122000    0.684035000 
B       -0.900644000   -4.616420000   -1.907909000 
C        0.032008000   -3.903528000   -0.670854000 
Si       0.183322000   -4.283663000    2.511270000 
B       -0.027027000   -6.084874000   -2.395518000 
H       -0.074699000   -6.470704000   -3.532792000 
B       -1.353155000   -4.796603000   -0.198883000 
B       -1.423459000   -6.191420000   -1.292320000 
B        1.459922000   -4.775614000   -0.324124000 
B        0.866506000   -4.606000000   -1.985798000 
B        0.966454000   -6.359901000    0.283913000 
B        0.039594000   -7.173484000   -0.996403000 
B        1.457327000   -6.173590000   -1.414125000 
H        0.044128000   -8.371219000   -1.094106000 
H        1.439894000   -3.849328000   -2.717844000 
H        2.419522000   -4.203872000    0.095778000 
H        1.637812000   -6.860287000    1.142859000 
H        2.497329000   -6.626014000   -1.810286000 
H       -1.545130000   -3.875313000   -2.594564000 
H       -2.272339000   -4.222497000    0.304286000 
H       -1.379897000   -6.897510000    1.258909000 
H       -2.486287000   -6.656450000   -1.604119000 
C       -0.132694000   -5.745709000    3.643881000 
C       -1.122074000   -2.972735000    2.814972000 
C        1.898249000   -3.597252000    2.832106000 
H       -6.689478000    1.627145000   -0.384382000 
H       -6.036710000   -2.597524000    0.202046000 
C       -2.174388000    6.839886000   -0.496955000 
C       -4.323997000    6.348102000    0.650017000 
C       -4.162692000    6.217374000   -1.852741000 
C       -8.477424000   -2.185767000    0.079362000 
C       -8.658250000   -0.246761000   -1.468320000 
C       -8.699815000    0.107096000    1.017042000 
H       -1.610288000    6.720246000    0.440800000 
H       -2.471180000    7.897259000   -0.571623000 
H       -1.495793000    6.626421000   -1.336933000 
H       -3.816777000    6.167490000    1.610401000 
H       -5.267463000    5.782205000    0.656301000 
H       -4.578421000    7.418719000    0.594019000 
H       -5.099308000    5.644208000   -1.921698000 
H       -3.536719000    5.943767000   -2.716124000 
H       -4.417758000    7.285746000   -1.940283000 
H       -9.574117000   -2.278776000    0.071231000 
H       -8.120335000   -2.577876000    1.044122000 
H       -8.085211000   -2.830700000   -0.721922000 
H       -9.752410000   -0.375250000   -1.483264000 
H       -8.235073000   -0.825797000   -2.303627000 
H       -8.444499000    0.816540000   -1.654001000 
H       -8.303576000   -0.210599000    1.993912000 
H       -9.793852000   -0.021710000    1.034020000 
H       -8.493713000    1.181940000    0.903673000 
C        3.285243000    5.860326000    1.087238000 
C        4.067520000    5.868560000    2.411113000 
C        2.020381000    6.701665000    1.273997000 
C        4.136798000    6.510599000   -0.015779000 
H        3.478387000    5.408226000    3.219336000 
H        4.304445000    6.903010000    2.707604000 
H        5.017276000    5.318796000    2.332353000 
H        1.374817000    6.301357000    2.070661000 
H        1.427299000    6.764125000    0.348717000 
H        2.298961000    7.728115000    1.557658000 
H        3.598933000    6.516444000   -0.976426000 
H        5.089724000    5.982052000   -0.167409000 
H        4.372859000    7.553546000    0.250085000 
C        4.604553000    1.046560000   -0.177894000 
C        5.982117000    0.884422000   -0.275410000 
H        6.631834000    1.723877000   -0.016473000 
C        6.531460000   -0.327673000   -0.717205000 
C        8.052395000   -0.485403000   -0.806809000 
C        5.639888000   -1.349655000   -1.086657000 
H        6.025720000   -2.290308000   -1.479560000 
C        4.254643000   -1.216215000   -0.994191000 
H        3.635388000   -2.032959000   -1.358662000 
C        3.725484000   -0.023426000   -0.496609000 
C        8.617933000    0.570302000   -1.770682000 
C        8.461467000   -1.869845000   -1.314935000 
C        8.661697000   -0.283263000    0.590151000 
H        8.195161000    0.449772000   -2.780062000 
H        9.712710000    0.471294000   -1.844794000 
H        8.398753000    1.594666000   -1.434202000 
H        8.102326000   -2.672945000   -0.653133000 
H        9.559218000   -1.939585000   -1.353876000 
H        8.082703000   -2.064089000   -2.330140000 
H        9.757667000   -0.387660000    0.547248000 
H        8.275377000   -1.029992000    1.301058000 
H        8.437233000    0.714760000    0.995497000 
H        0.551537000   -6.583231000    3.443353000 
H       -1.165184000   -6.114767000    3.559110000 
H        0.025774000   -5.418179000    4.684373000 
H       -1.061204000   -2.673757000    3.874364000 
H       -2.138212000   -3.354452000    2.635281000 
H       -0.971931000   -2.072322000    2.202398000 
H        2.118182000   -2.710377000    2.219820000 
H        2.680229000   -4.349920000    2.651139000 
H        1.958652000   -3.295292000    3.890439000 

132 
DtBuCzB-CBTMS (4) T2 Toluene scf done: -2651.711731 
C       -3.698294000    5.809404000   -0.500804000 
C       -4.329408000    3.369222000   -0.418657000 
H       -5.384666000    3.643243000   -0.452989000 
C       -3.966450000    1.974703000   -0.366166000 
C       -2.575574000    1.600791000   -0.329782000 
N       -2.463669000    0.228220000   -0.295144000 
C       -1.536416000    2.517521000   -0.283003000 
B       -0.135215000    1.925673000   -0.144197000 
C       -1.962548000    3.894967000   -0.360510000 
H       -1.186787000    4.656721000   -0.395074000 
C       -3.331575000    4.320393000   -0.424087000 
C        2.349285000    1.835952000   -0.025806000 
C        3.659998000    2.325270000    0.106063000 
C        3.857559000    3.663849000    0.436225000 
H        4.875787000    4.046024000    0.543849000 
C        2.754530000    4.513695000    0.626108000 
C        1.466678000    3.983517000    0.450760000 
H        0.610306000    4.641046000    0.595025000 
C        1.212492000    2.638188000    0.109623000 
C        1.202924000   -0.287714000   -0.364483000 
N        2.370790000    0.477765000   -0.337065000 
C        1.260076000   -1.682286000   -0.435566000 
H        2.213134000   -2.192349000   -0.404510000 
C        0.091147000   -2.438921000   -0.546782000 
C       -1.146881000   -1.799781000   -0.557179000 
H       -2.041126000   -2.385106000   -0.731381000 
C       -1.221339000   -0.417088000   -0.374288000 
C       -0.051290000    0.390001000   -0.290888000 
C       -6.102153000    0.553749000   -0.235085000 
C       -6.594773000   -0.734066000   -0.053771000 
C       -8.107132000   -0.980715000   -0.000987000 
C       -5.650999000   -1.772239000    0.087188000 
C       -4.251850000   -1.573781000    0.022104000 
H       -3.610274000   -2.435971000    0.183710000 
C       -3.769551000   -0.303247000   -0.205742000 
C       -4.704376000    0.791057000   -0.293854000 
B       -0.478084000   -6.395191000    0.436236000 
C        0.379069000   -4.925830000    0.640971000 
B       -0.864794000   -4.699080000   -1.837991000 
C        0.154642000   -3.934931000   -0.701682000 
Si       0.630401000   -4.208560000    2.441941000 
B        0.013295000   -6.144562000   -2.377295000 
H       -0.127270000   -6.559159000   -3.496491000 
B       -1.157542000   -4.856869000   -0.094204000 
B       -1.267647000   -6.278676000   -1.144903000 
B        1.649146000   -4.739505000   -0.491726000 
B        0.886542000   -4.624977000   -2.084381000 
B        1.264074000   -6.315133000    0.200410000 
B        0.252969000   -7.195780000   -0.966776000 
B        1.586258000   -6.161789000   -1.540650000 
H        0.293835000   -8.394777000   -1.035516000 
H        1.354330000   -3.863976000   -2.882611000 
H        2.621846000   -4.127563000   -0.174823000 
H        2.022801000   -6.768181000    1.011714000 
H        2.599341000   -6.587346000   -2.025574000 
H       -1.593396000   -3.999671000   -2.481465000 
H       -2.040938000   -4.297848000    0.484700000 
H       -0.951268000   -6.912261000    1.406124000 
H       -2.336432000   -6.789270000   -1.345319000 
C        0.241694000   -5.606978000    3.630788000 
C       -0.520379000   -2.768662000    2.783024000 
C        2.420425000   -3.690739000    2.644440000 
H       -6.778944000    1.406153000   -0.324781000 
H       -5.994167000   -2.792372000    0.258940000 
C       -2.469651000    6.722920000   -0.459562000 
C       -4.602666000    6.170397000    0.688615000 
C       -4.449376000    6.072340000   -1.816289000 
C       -8.443270000   -2.456765000    0.224520000 
C       -8.733890000   -0.538609000   -1.332866000 
C       -8.715320000   -0.164181000    1.150158000 
H       -1.892729000    6.598061000    0.469741000 
H       -2.793375000    7.773714000   -0.507888000 
H       -1.794991000    6.547865000   -1.311512000 
H       -4.090911000    5.982223000    1.645153000 
H       -5.536729000    5.589516000    0.686326000 
H       -4.872701000    7.237827000    0.650547000 
H       -5.376363000    5.483648000   -1.882224000 
H       -3.824582000    5.814928000   -2.685513000 
H       -4.720401000    7.137432000   -1.894453000 
H       -9.535802000   -2.585706000    0.252483000 
H       -8.043421000   -2.829089000    1.180431000 
H       -8.057122000   -3.095537000   -0.584749000 
H       -9.822837000   -0.704309000   -1.316400000 
H       -8.314665000   -1.109605000   -2.175676000 
H       -8.562330000    0.529966000   -1.532071000 
H       -8.280932000   -0.460327000    2.117536000 
H       -9.803504000   -0.327711000    1.200448000 
H       -8.547726000    0.915820000    1.022306000 
C        2.997579000    5.981622000    1.002943000 
C        3.772754000    6.045070000    2.328749000 
C        1.692046000    6.761759000    1.176498000 
C        3.819377000    6.662919000   -0.103038000 
H        3.203342000    5.566536000    3.140671000 
H        3.961738000    7.092454000    2.614869000 
H        4.746905000    5.538128000    2.259020000 
H        1.063723000    6.338444000    1.975355000 
H        1.099946000    6.784511000    0.248550000 
H        1.917453000    7.804108000    1.449808000 
H        3.284776000    6.633558000   -1.065199000 
H        4.795773000    6.176608000   -0.247797000 
H        4.007502000    7.718542000    0.151683000 
C        4.541028000    1.216779000   -0.191292000 
C        5.928646000    1.125879000   -0.265224000 
H        6.526492000    2.008404000   -0.023405000 
C        6.549276000   -0.065362000   -0.658182000 
C        8.078809000   -0.144660000   -0.726151000 
C        5.715876000   -1.143310000   -0.997450000 
H        6.154868000   -2.079180000   -1.344426000 
C        4.322680000   -1.081999000   -0.928335000 
H        3.759494000   -1.949981000   -1.262001000 
C        3.718682000    0.098677000   -0.491278000 
C        8.599426000    0.897823000   -1.728507000 
C        8.566204000   -1.525200000   -1.172189000 
C        8.663558000    0.146793000    0.665053000 
H        8.195617000    0.711733000   -2.735776000 
H        9.699065000    0.857742000   -1.788207000 
H        8.318794000    1.921558000   -1.438586000 
H        8.241493000   -2.318087000   -0.480829000 
H        9.666652000   -1.539006000   -1.198488000 
H        8.208772000   -1.781041000   -2.181512000 
H        9.764193000    0.099972000    0.636950000 
H        8.309240000   -0.589055000    1.403574000 
H        8.381539000    1.147135000    1.026520000 
H        0.835055000   -6.509113000    3.421006000 
H       -0.823261000   -5.880878000    3.611374000 
H        0.485822000   -5.268652000    4.651153000 
H       -0.418426000   -2.507653000    3.849434000 
H       -1.574572000   -3.026219000    2.602013000 
H       -0.271290000   -1.876985000    2.190571000 
H        2.680678000   -2.822712000    2.021298000 
H        3.113030000   -4.512180000    2.406992000 
H        2.582341000   -3.406518000    3.696976000 

98 
DtBuCzB (5) S0 Toluene scf done: -1913.308135 
C       -3.305411000    4.271185000   -0.894146000 
C       -4.057167000    1.879223000   -0.498933000 
H       -5.091046000    2.222889000   -0.588167000 
C       -3.803491000    0.533280000   -0.269796000 
C       -2.469221000    0.094405000   -0.168095000 
N       -2.426363000   -1.278338000    0.027405000 
C       -1.373841000    0.958635000   -0.229419000 
B        0.000007000    0.295058000   -0.000048000 
C       -1.685531000    2.313670000   -0.473764000 
H       -0.857542000    3.015424000   -0.565403000 
C       -2.992943000    2.794432000   -0.619147000 
C        2.469239000    0.094347000    0.168061000 
C        3.803505000    0.533226000    0.269788000 
C        4.057171000    1.879175000    0.498874000 
H        5.091035000    2.222870000    0.588141000 
C        2.992952000    2.794411000    0.619004000 
C        1.685555000    2.313657000    0.473587000 
H        0.857545000    3.015401000    0.565139000 
C        1.373869000    0.958593000    0.229306000 
C        1.223680000   -1.987935000    0.001438000 
N        2.426368000   -1.278410000   -0.027373000 
C        1.211930000   -3.387205000    0.056123000 
H        2.129230000   -3.956185000    0.160172000 
C       -0.000072000   -4.061678000    0.000260000 
C       -1.212052000   -3.387164000   -0.055729000 
H       -2.129393000   -3.956127000   -0.159613000 
C       -1.223707000   -1.987903000   -0.001289000 
C       -0.000003000   -1.250305000    0.000033000 
C       -6.013412000   -0.799396000   -0.004409000 
C       -6.574437000   -2.047417000    0.291132000 
C       -8.098161000   -2.206756000    0.345956000 
C       -5.689006000   -3.106404000    0.546425000 
C       -4.300394000   -2.971806000    0.486225000 
H       -3.689156000   -3.832487000    0.744685000 
C       -3.757081000   -1.732945000    0.145486000 
C       -4.632308000   -0.636466000   -0.066595000 
H       -6.654070000    0.069031000   -0.177300000 
H       -6.082127000   -4.087313000    0.815388000 
C       -2.038042000    5.123921000   -0.990499000 
C       -4.174096000    4.829651000    0.244425000 
C       -4.066316000    4.389846000   -2.224489000 
C       -8.517200000   -3.639921000    0.681794000 
C       -8.695124000   -1.837862000   -1.021506000 
C       -8.670441000   -1.271839000    1.423388000 
H       -1.458711000    5.106968000   -0.054367000 
H       -2.311423000    6.171324000   -1.190487000 
H       -1.380386000    4.791818000   -1.808549000 
H       -3.650248000    4.759098000    1.210347000 
H       -5.127046000    4.287598000    0.339480000 
H       -4.412000000    5.889900000    0.061223000 
H       -5.013746000    3.830351000   -2.206862000 
H       -3.462723000    4.001001000   -3.059242000 
H       -4.305995000    5.444076000   -2.437787000 
H       -9.615626000   -3.709362000    0.702498000 
H       -8.147954000   -3.955361000    1.669823000 
H       -8.154054000   -4.359908000   -0.067792000 
H       -9.792078000   -1.940957000   -1.002287000 
H       -8.303987000   -2.496016000   -1.812830000 
H       -8.462809000   -0.799912000   -1.303566000 
H       -8.259308000   -1.515443000    2.415327000 
H       -9.766820000   -1.370216000    1.474142000 
H       -8.440295000   -0.216200000    1.214960000 
C        3.305352000    4.271155000    0.894178000 
C        4.065349000    4.389652000    2.225061000 
C        2.037999000    5.124003000    0.989648000 
C        4.174864000    4.829684000   -0.243715000 
H        3.461079000    4.000867000    3.059350000 
H        4.305099000    5.443818000    2.438608000 
H        5.012657000    3.829930000    2.208035000 
H        1.379856000    4.792163000    1.807410000 
H        1.459195000    5.106848000    0.053199000 
H        2.311358000    6.171431000    1.189561000 
H        3.651596000    4.759412000   -1.209970000 
H        5.127803000    4.287534000   -0.338293000 
H        4.412830000    5.889861000   -0.060163000 
C        4.632316000   -0.636522000    0.066591000 
C        6.013427000   -0.799404000    0.004396000 
H        6.654053000    0.069036000    0.177334000 
C        6.574487000   -2.047384000   -0.291241000 
C        8.098216000   -2.206686000   -0.346048000 
C        5.689082000   -3.106362000   -0.546641000 
H        6.082228000   -4.087229000   -0.815718000 
C        4.300467000   -2.971809000   -0.486427000 
H        3.689275000   -3.832482000   -0.744994000 
C        3.757103000   -1.733000000   -0.145544000 
C        8.670555000   -1.271475000   -1.423190000 
C        8.517296000   -3.639753000   -0.682259000 
C        8.695088000   -1.838153000    1.021554000 
H        8.259488000   -1.514813000   -2.415222000 
H        9.766937000   -1.369837000   -1.473900000 
H        8.440404000   -0.215890000   -1.214498000 
H        8.154195000   -4.359946000    0.067150000 
H        9.615724000   -3.709152000   -0.703000000 
H        8.148035000   -3.954948000   -1.670359000 
H        9.792046000   -1.941221000    1.002382000 
H        8.303908000   -2.496528000    1.812672000 
H        8.462723000   -0.800284000    1.303873000 
H       -0.000106000   -5.154476000    0.000379000 

98 
DtBuCzB (5) S1 Toluene scf done: -1913.200815
C       -3.354008000    4.295567000   -0.831955000 
C       -4.091163000    1.893690000   -0.502640000 
H       -5.127653000    2.225965000   -0.592224000 
C       -3.810245000    0.540441000   -0.290747000 
C       -2.474640000    0.126366000   -0.182608000 
N       -2.414999000   -1.258058000    0.013458000 
C       -1.373806000    0.996093000   -0.218466000 
B       -0.000000000    0.343355000   -0.000006000 
C       -1.711360000    2.356338000   -0.440302000 
H       -0.895737000    3.074203000   -0.507030000 
C       -3.029542000    2.815978000   -0.589028000 
C        2.474642000    0.126381000    0.182595000 
C        3.810245000    0.540460000    0.290737000 
C        4.091157000    1.893709000    0.502632000 
H        5.127645000    2.225989000    0.592220000 
C        3.029531000    2.815993000    0.589021000 
C        1.711351000    2.356347000    0.440297000 
H        0.895724000    3.074209000    0.507025000 
C        1.373802000    0.996101000    0.218457000 
C        1.209545000   -1.951321000    0.010758000 
N        2.415008000   -1.258039000   -0.013490000 
C        1.200051000   -3.361731000    0.094488000 
H        2.122027000   -3.914256000    0.248709000 
C        0.000024000   -4.055267000   -0.000081000 
C       -1.200013000   -3.361740000   -0.094616000 
H       -2.121976000   -3.914271000   -0.248873000 
C       -1.209530000   -1.951333000   -0.010822000 
C        0.000005000   -1.206403000   -0.000023000 
C       -5.997900000   -0.829005000   -0.030802000 
C       -6.539488000   -2.084862000    0.284228000 
C       -8.059536000   -2.265558000    0.332924000 
C       -5.642105000   -3.128128000    0.569953000 
C       -4.256632000   -2.967710000    0.514277000 
H       -3.629262000   -3.805643000    0.810367000 
C       -3.734038000   -1.728927000    0.138270000 
C       -4.621192000   -0.639878000   -0.090023000 
H       -6.654955000    0.023714000   -0.218384000 
H       -6.021915000   -4.106347000    0.864809000 
C       -2.098232000    5.168590000   -0.894976000 
C       -4.241737000    4.816224000    0.310359000 
C       -4.103238000    4.436797000   -2.167095000 
C       -8.461282000   -3.698313000    0.690697000 
C       -8.651155000   -1.928172000   -1.045577000 
C       -8.651726000   -1.319136000    1.390030000 
H       -1.527205000    5.135341000    0.045574000 
H       -2.385409000    6.216705000   -1.071507000 
H       -1.428356000    4.865519000   -1.714154000 
H       -3.727582000    4.725652000    1.279799000 
H       -5.189700000    4.262216000    0.380466000 
H       -4.486773000    5.878988000    0.151195000 
H       -5.044105000    3.866545000   -2.172016000 
H       -3.486535000    4.073639000   -3.003864000 
H       -4.350842000    5.493694000   -2.358184000 
H       -9.558719000   -3.782474000    0.702966000 
H       -8.096989000   -3.990773000    1.687539000 
H       -8.081566000   -4.426198000   -0.042833000 
H       -9.746586000   -2.046569000   -1.030529000 
H       -8.246143000   -2.594941000   -1.822506000 
H       -8.431525000   -0.892298000   -1.344285000 
H       -8.243414000   -1.538616000    2.388666000 
H       -9.746640000   -1.434454000    1.435366000 
H       -8.437092000   -0.264066000    1.163787000 
C        3.353990000    4.295583000    0.831951000 
C        4.103217000    4.436811000    2.167092000 
C        2.098210000    5.168600000    0.894972000 
C        4.241717000    4.816248000   -0.310360000 
H        3.486514000    4.073650000    3.003859000 
H        4.350819000    5.493709000    2.358185000 
H        5.044086000    3.866561000    2.172012000 
H        1.428337000    4.865528000    1.714152000 
H        1.527181000    5.135345000   -0.045577000 
H        2.385382000    6.216717000    1.071499000 
H        3.727563000    4.725676000   -1.279801000 
H        5.189684000    4.262245000   -0.380468000 
H        4.486747000    5.879012000   -0.151193000 
C        4.621196000   -0.639858000    0.090018000 
C        5.997904000   -0.828990000    0.030810000 
H        6.654960000    0.023729000    0.218391000 
C        6.539491000   -2.084854000   -0.284199000 
C        8.059538000   -2.265557000   -0.332872000 
C        5.642108000   -3.128124000   -0.569910000 
H        6.021918000   -4.106350000   -0.864742000 
C        4.256635000   -2.967703000   -0.514248000 
H        3.629259000   -3.805639000   -0.810320000 
C        3.734046000   -1.728910000   -0.138272000 
C        8.651747000   -1.319170000   -1.390000000 
C        8.461283000   -3.698324000   -0.690595000 
C        8.651142000   -1.928131000    1.045626000 
H        8.243444000   -1.538678000   -2.388633000 
H        9.746660000   -1.434497000   -1.435319000 
H        8.437117000   -0.264092000   -1.163791000 
H        8.081555000   -4.426185000    0.042953000 
H        9.558719000   -3.782491000   -0.702850000 
H        8.096999000   -3.990815000   -1.687432000 
H        9.746572000   -2.046531000    1.030596000 
H        8.246118000   -2.594875000    1.822570000 
H        8.431509000   -0.892247000    1.344300000 
H        0.000031000   -5.146624000   -0.000110000 

98 
DtBuCzB (5) T1 Toluene scf done: -1913.21619 
C       -3.342455000    4.293842000   -0.813001000 
C       -4.089568000    1.891998000   -0.489401000 
H       -5.124292000    2.229641000   -0.575902000 
C       -3.812613000    0.538717000   -0.284785000 
C       -2.478595000    0.118140000   -0.181472000 
N       -2.421482000   -1.261525000    0.009461000 
C       -1.372163000    0.987638000   -0.212396000 
B        0.000001000    0.330549000    0.000016000 
C       -1.707456000    2.351479000   -0.430062000 
H       -0.890455000    3.067491000   -0.495604000 
C       -3.019892000    2.814249000   -0.574776000 
C        2.478594000    0.118123000    0.181498000 
C        3.812614000    0.538697000    0.284795000 
C        4.089577000    1.891978000    0.489402000 
H        5.124304000    2.229617000    0.575890000 
C        3.019906000    2.814234000    0.574785000 
C        1.707468000    2.351470000    0.430080000 
H        0.890471000    3.067486000    0.495622000 
C        1.372168000    0.987629000    0.212422000 
C        1.211661000   -1.959316000    0.013731000 
N        2.421472000   -1.261546000   -0.009415000 
C        1.200693000   -3.363646000    0.090910000 
H        2.123039000   -3.918401000    0.233977000 
C       -0.000027000   -4.059907000    0.000089000 
C       -1.200737000   -3.363634000   -0.090766000 
H       -2.123097000   -3.918380000   -0.233797000 
C       -1.211680000   -1.959302000   -0.013647000 
C       -0.000006000   -1.208995000    0.000034000 
C       -6.005488000   -0.823324000   -0.029785000 
C       -6.549170000   -2.077551000    0.275760000 
C       -8.070132000   -2.256315000    0.324712000 
C       -5.652955000   -3.126316000    0.552311000 
C       -4.268435000   -2.971963000    0.495996000 
H       -3.644864000   -3.816375000    0.780215000 
C       -3.741505000   -1.730609000    0.132497000 
C       -4.626766000   -0.639091000   -0.088256000 
H       -6.659077000    0.033324000   -0.211423000 
H       -6.036160000   -4.105560000    0.839431000 
C       -2.086037000    5.165577000   -0.875883000 
C       -4.228032000    4.811104000    0.332768000 
C       -4.094186000    4.438018000   -2.146652000 
C       -8.473867000   -3.690724000    0.673802000 
C       -8.662649000   -1.909546000   -1.050835000 
C       -8.659879000   -1.316122000    1.388438000 
H       -1.513840000    5.129796000    0.063822000 
H       -2.372709000    6.214219000   -1.049508000 
H       -1.417859000    4.863938000   -1.696938000 
H       -3.712153000    4.717950000    1.301005000 
H       -5.176672000    4.258391000    0.403200000 
H       -4.472085000    5.874312000    0.176263000 
H       -5.036091000    3.869569000   -2.151585000 
H       -3.479332000    4.076606000   -2.985470000 
H       -4.340535000    5.495701000   -2.334018000 
H       -9.571448000   -3.773080000    0.686817000 
H       -8.108940000   -3.990277000    1.668306000 
H       -8.096325000   -4.414618000   -0.064774000 
H       -9.758156000   -2.027068000   -1.036155000 
H       -8.258592000   -2.571358000   -1.832517000 
H       -8.442126000   -0.871888000   -1.342701000 
H       -8.250641000   -1.542458000    2.385191000 
H       -9.754893000   -1.429973000    1.434555000 
H       -8.443767000   -0.259974000    1.168598000 
C        3.342479000    4.293827000    0.813002000 
C        4.094202000    4.438004000    2.146658000 
C        2.086066000    5.165571000    0.875871000 
C        4.228066000    4.811076000   -0.332764000 
H        3.479340000    4.076598000    2.985473000 
H        4.340554000    5.495687000    2.334021000 
H        5.036104000    3.869550000    2.151598000 
H        1.417880000    4.863943000    1.696923000 
H        1.513875000    5.129789000   -0.063838000 
H        2.372745000    6.214212000    1.049491000 
H        3.712194000    4.717920000   -1.301004000 
H        5.176705000    4.258359000   -0.403185000 
H        4.472124000    5.874284000   -0.176263000 
C        4.626762000   -0.639112000    0.088259000 
C        6.005483000   -0.823341000    0.029769000 
H        6.659073000    0.033307000    0.211403000 
C        6.549165000   -2.077562000   -0.275798000 
C        8.070127000   -2.256319000   -0.324778000 
C        5.652948000   -3.126321000   -0.552361000 
H        6.036153000   -4.105559000   -0.839507000 
C        4.268429000   -2.971973000   -0.496025000 
H        3.644863000   -3.816380000   -0.780260000 
C        3.741496000   -1.730628000   -0.132490000 
C        8.659856000   -1.316080000   -1.388473000 
C        8.473862000   -3.690713000   -0.673935000 
C        8.662662000   -1.909607000    1.050775000 
H        8.250609000   -1.542378000   -2.385230000 
H        9.754871000   -1.429922000   -1.434606000 
H        8.443740000   -0.259943000   -1.168587000 
H        8.096328000   -4.414640000    0.064614000 
H        9.571443000   -3.773065000   -0.686964000 
H        8.108926000   -3.990224000   -1.668448000 
H        9.758169000   -2.027130000    1.036077000 
H        8.258614000   -2.571450000    1.832436000 
H        8.442144000   -0.871961000    1.342686000 
H       -0.000036000   -5.150987000    0.000117000 

98 
DtBuCzB (5) T2 Toluene scf done: -1913.205892 
C        3.288716000    4.292537000    0.790147000 
C        4.057152000    1.898314000    0.457020000 
H        5.089267000    2.246871000    0.546503000 
C        3.807275000    0.543902000    0.250684000 
C        2.478246000    0.097586000    0.142872000 
N        2.445308000   -1.282184000   -0.038841000 
C        1.375520000    0.955811000    0.180650000 
B        0.000683000    0.280296000   -0.031829000 
C        1.682277000    2.315508000    0.398234000 
H        0.852536000    3.018132000    0.464225000 
C        2.988951000    2.806961000    0.546178000 
C       -2.448668000    0.058064000   -0.212350000 
C       -3.823413000    0.489711000   -0.291839000 
C       -4.118969000    1.889760000   -0.476505000 
H       -5.159642000    2.210228000   -0.542427000 
C       -3.075909000    2.787946000   -0.562760000 
C       -1.727958000    2.309041000   -0.452257000 
H       -0.917849000    3.027479000   -0.555954000 
C       -1.367838000    0.924855000   -0.243527000 
C       -1.192451000   -2.018541000   -0.064343000 
N       -2.400808000   -1.307150000   -0.050394000 
C       -1.182238000   -3.417308000   -0.130977000 
H       -2.097073000   -3.986180000   -0.262402000 
C        0.029946000   -4.087790000   -0.058301000 
C        1.235656000   -3.398637000    0.025423000 
H        2.155030000   -3.962248000    0.140474000 
C        1.244175000   -2.000356000   -0.024991000 
C        0.017734000   -1.267161000   -0.038276000 
C        6.026911000   -0.778162000    0.030783000 
C        6.600668000   -2.025674000   -0.238817000 
C        8.126230000   -2.175317000   -0.270646000 
C        5.725441000   -3.094873000   -0.489689000 
C        4.335697000   -2.968964000   -0.449203000 
H        3.735641000   -3.838973000   -0.702353000 
C        3.776636000   -1.728629000   -0.134751000 
C        4.643528000   -0.622677000    0.072665000 
H        6.659044000    0.097364000    0.200051000 
H        6.128486000   -4.077113000   -0.738687000 
C        2.016144000    5.141424000    0.846731000 
C        4.171518000    4.830337000   -0.347446000 
C        4.028447000    4.448652000    2.128468000 
C        8.559529000   -3.610017000   -0.581154000 
C        8.702600000   -1.784116000    1.099437000 
C        8.708032000   -1.251585000   -1.352574000 
H        1.450632000    5.097513000   -0.096937000 
H        2.281564000    6.195066000    1.024337000 
H        1.347947000    4.826291000    1.662980000 
H        3.663448000    4.732409000   -1.319439000 
H        5.128805000    4.291915000   -0.414438000 
H        4.399863000    5.896518000   -0.186652000 
H        4.978591000    3.893688000    2.138115000 
H        3.414457000    4.075657000    2.962940000 
H        4.259022000    5.509190000    2.320561000 
H        9.658651000   -3.672496000   -0.586519000 
H        8.205111000   -3.941501000   -1.569381000 
H        8.190912000   -4.322074000    0.173335000 
H        9.800526000   -1.879638000    1.096778000 
H        8.304929000   -2.434199000    1.894197000 
H        8.458878000   -0.744216000    1.364184000 
H        8.312489000   -1.511608000   -2.346701000 
H        9.805793000   -1.342755000   -1.386628000 
H        8.467275000   -0.194938000   -1.162087000 
C       -3.374156000    4.279820000   -0.772351000 
C       -4.136749000    4.459826000   -2.094939000 
C       -2.104340000    5.133905000   -0.832480000 
C       -4.238331000    4.789858000    0.392365000 
H       -3.540658000    4.096379000   -2.946323000 
H       -4.360046000    5.525413000   -2.264818000 
H       -5.090831000    3.912370000   -2.094517000 
H       -1.451221000    4.844984000   -1.670098000 
H       -1.520169000    5.071207000    0.098434000 
H       -2.379608000    6.189550000   -0.978588000 
H       -3.717052000    4.665092000    1.354139000 
H       -5.196910000    4.254267000    0.457486000 
H       -4.460662000    5.861066000    0.261161000 
C       -4.614507000   -0.646201000   -0.111218000 
C       -6.022300000   -0.815208000   -0.030762000 
H       -6.661882000    0.052691000   -0.204911000 
C       -6.570403000   -2.056865000    0.280208000 
C       -8.092258000   -2.226704000    0.360876000 
C       -5.675224000   -3.115952000    0.526118000 
H       -6.062225000   -4.097105000    0.800970000 
C       -4.265900000   -2.985023000    0.442286000 
H       -3.656331000   -3.848923000    0.693858000 
C       -3.730664000   -1.768197000    0.085879000 
C       -8.650965000   -1.286883000    1.440970000 
C       -8.495243000   -3.660278000    0.714371000 
C       -8.712022000   -1.871719000   -0.999946000 
H       -8.221034000   -1.519448000    2.427534000 
H       -9.745256000   -1.393187000    1.511613000 
H       -8.432804000   -0.231314000    1.219721000 
H       -8.142041000   -4.383855000   -0.036552000 
H       -9.592483000   -3.735695000    0.754642000 
H       -8.107900000   -3.966092000    1.698537000 
H       -9.807390000   -1.983646000   -0.962320000 
H       -8.328525000   -2.532252000   -1.792976000 
H       -8.493098000   -0.833738000   -1.292306000 
H        0.039759000   -5.180192000   -0.070528000 

120 
DtBuCzB-CBH (1) S1 HLCT Toluene scf done: -2243.486777
C       -3.291587000   -5.601605000    0.811319000 
C       -4.047845000   -3.206084000    0.424999000 
H       -5.079472000   -3.543995000    0.546721000 
C       -3.789067000   -1.866377000    0.205919000 
C       -2.452137000   -1.444307000    0.069088000 
N       -2.403445000   -0.070918000   -0.076277000 
C       -1.356853000   -2.315449000    0.080926000 
B        0.013702000   -1.640301000   -0.150856000 
C       -1.671477000   -3.669104000    0.328504000 
H       -0.849966000   -4.378774000    0.407727000 
C       -2.980145000   -4.136881000    0.496045000 
C        2.480676000   -1.376290000   -0.251771000 
C        3.829516000   -1.772763000   -0.302388000 
C        4.132289000   -3.105672000   -0.482023000 
H        5.177700000   -3.420797000   -0.514170000 
C        3.094347000   -4.064476000   -0.588649000 
C        1.768478000   -3.621315000   -0.525374000 
H        0.969367000   -4.349739000   -0.649822000 
C        1.409929000   -2.272265000   -0.328221000 
C        1.192206000    0.654027000   -0.084251000 
N        2.396651000   -0.009483000   -0.075247000 
C        1.166736000    2.050779000   -0.086271000 
H        2.085836000    2.626568000   -0.178382000 
C       -0.031576000    2.748824000    0.048108000 
C       -1.219373000    2.017542000    0.105148000 
H       -2.147162000    2.549765000    0.301697000 
C       -1.211373000    0.626464000   -0.048046000 
C       -0.001585000   -0.106799000   -0.106133000 
C       -5.980105000   -0.478344000    0.039159000 
C       -6.514030000    0.795231000   -0.226620000 
C       -8.031414000    0.995411000   -0.231668000 
C       -5.611990000    1.829099000   -0.519785000 
C       -4.229033000    1.655189000   -0.507677000 
H       -3.594847000    2.491164000   -0.800182000 
C       -3.724336000    0.406000000   -0.168751000 
C       -4.608472000   -0.673775000    0.059818000 
B       -1.050443000    6.934028000   -1.080441000 
C       -0.175590000    5.724084000   -1.696913000 
B       -0.884396000    5.056973000    1.245721000 
C       -0.043992000    4.223284000    0.137094000 
H       -0.236104000    5.397710000   -2.733329000 
B        0.019630000    6.550210000    1.596718000 
H        0.085116000    6.963733000    2.727127000 
B       -1.296056000    5.165857000   -0.560001000 
B       -1.474444000    6.589726000    0.603600000 
B        1.091158000    5.196258000   -0.710206000 
B        0.909806000    5.080463000    1.130799000 
B        0.736840000    6.957738000   -1.192598000 
B       -0.080476000    7.654412000    0.229937000 
B        1.376191000    6.626256000    0.424697000 
H       -0.085086000    8.847477000    0.401660000 
H        1.673231000    4.454028000    1.822166000 
H        2.024081000    4.637676000   -1.231469000 
H        1.397179000    7.549022000   -2.006957000 
H        2.454596000    7.077536000    0.716913000 
H       -1.538835000    4.416070000    2.028104000 
H       -2.271132000    4.581359000   -0.964300000 
H       -1.822864000    7.505995000   -1.805167000 
H       -2.518506000    7.014656000    1.029277000 
H       -6.641362000   -1.328349000    0.220713000 
H       -5.986470000    2.818754000   -0.779801000 
C       -2.030766000   -6.457736000    0.940089000 
C       -4.172502000   -6.185814000   -0.305922000 
C       -4.056790000   -5.676813000    2.145176000 
C       -8.426915000    2.410315000   -0.660275000 
C       -8.563877000    0.745961000    1.189764000 
C       -8.680506000   -0.000461000   -1.206302000 
H       -1.454761000   -6.495089000    0.002519000 
H       -2.320033000   -7.492090000    1.180934000 
H       -1.375232000   -6.108427000    1.752423000 
H       -3.655441000   -6.155112000   -1.277529000 
H       -5.121138000   -5.638018000   -0.410653000 
H       -4.419486000   -7.235870000   -0.083822000 
H       -5.007282000   -5.124258000    2.110389000 
H       -3.457510000   -5.259288000    2.969109000 
H       -4.291105000   -6.725041000    2.388147000 
H       -9.520341000    2.519763000   -0.603121000 
H       -8.125709000    2.623198000   -1.697563000 
H       -7.986744000    3.179380000   -0.007720000 
H       -9.652479000    0.910576000    1.222442000 
H       -8.093942000    1.428933000    1.913982000 
H       -8.370582000   -0.285010000    1.523462000 
H       -8.322079000    0.162420000   -2.234435000 
H       -9.774431000    0.127012000   -1.202169000 
H       -8.469731000   -1.046124000   -0.937432000 
C        3.456473000   -5.538123000   -0.784620000 
C        4.332589000   -5.681566000   -2.042726000 
C        2.227751000   -6.431949000   -0.957122000 
C        4.254532000   -6.027678000    0.436224000 
H        3.796924000   -5.335800000   -2.940418000 
H        4.606420000   -6.737435000   -2.193865000 
H        5.266648000   -5.105497000   -1.966280000 
H        1.609785000   -6.124435000   -1.814566000 
H        1.598486000   -6.452975000   -0.053971000 
H        2.554756000   -7.465261000   -1.148557000 
H        3.644403000   -5.984382000    1.351830000 
H        5.156862000   -5.422104000    0.607538000 
H        4.575291000   -7.070650000    0.287341000 
C        4.614433000   -0.567111000   -0.101433000 
C        5.980137000   -0.355122000    0.002885000 
H        6.660714000   -1.196607000   -0.144416000 
C        6.480151000    0.922747000    0.310484000 
C        7.990995000    1.143696000    0.417771000 
C        5.543888000    1.945573000    0.534483000 
H        5.883929000    2.942849000    0.812654000 
C        4.167027000    1.751147000    0.435121000 
H        3.513821000    2.589596000    0.676737000 
C        3.699773000    0.493962000    0.081532000 
C        8.568504000    0.199662000    1.485123000 
C        8.338107000    2.581895000    0.808426000 
C        8.636653000    0.837323000   -0.943828000 
H        8.119833000    0.396540000    2.470990000 
H        9.656931000    0.345447000    1.570156000 
H        8.394509000   -0.858846000    1.240752000 
H        7.955847000    3.311481000    0.078352000 
H        9.431526000    2.698885000    0.848974000 
H        7.940578000    2.845261000    1.800615000 
H        9.725129000    0.998209000   -0.892754000 
H        8.231594000    1.492791000   -1.730086000 
H        8.467615000   -0.205187000   -1.253316000 

120 
DtBuCzB-CBH (1) S1 ICT Toluene scf done: -2243.486671
B        1.589519000    6.831686000   -1.172655000 
C        2.202967000    5.545640000   -0.416321000 
B       -0.916090000    5.247184000   -0.653419000 
C        0.191348000    4.262627000    0.004225000 
H        3.187380000    5.140350000   -0.642797000 
B       -0.927316000    6.748659000    0.293951000 
H       -1.968066000    7.309436000    0.532741000 
B        0.837866000    5.123648000   -1.323298000 
B       -0.167833000    6.688585000   -1.333163000 
B        1.338214000    5.082287000    0.963294000 
B       -0.540626000    5.210856000    1.095317000 
B        1.970578000    6.796402000    0.577570000 
B        0.537464000    7.673994000   -0.009692000 
B        0.441225000    6.634080000    1.451664000 
H        0.511493000    8.879025000    0.018810000 
H       -1.186790000    4.667026000    1.954870000 
H        1.909070000    4.422239000    1.797882000 
H        2.932885000    7.279529000    1.116613000 
H        0.379751000    7.088037000    2.566486000 
H       -1.862922000    4.732366000   -1.194427000 
H        0.999758000    4.498948000   -2.342264000 
H        2.242240000    7.343823000   -2.045082000 
H       -0.686411000    7.181496000   -2.303154000 
C        3.000889000   -5.720192000   -0.870982000 
C        3.853940000   -3.358515000   -0.494026000 
H        4.870453000   -3.747016000   -0.588466000 
C        3.656650000   -2.009191000   -0.268859000 
C        2.339407000   -1.519953000   -0.166696000 
N        2.354677000   -0.145444000    0.017370000 
C        1.204604000   -2.336080000   -0.223724000 
B       -0.138331000   -1.609523000   -0.003382000 
C        1.459947000   -3.705253000   -0.459452000 
H        0.606883000   -4.376337000   -0.543386000 
C        2.745593000   -4.234059000   -0.605103000 
C       -2.591651000   -1.253921000    0.167186000 
C       -3.953079000   -1.601533000    0.269615000 
C       -4.293630000   -2.925291000    0.473838000 
H       -5.345638000   -3.203927000    0.567206000 
C       -3.285772000   -3.916601000    0.566150000 
C       -1.951491000   -3.526264000    0.423797000 
H       -1.174983000   -4.285824000    0.495178000 
C       -1.551504000   -2.188865000    0.207413000 
C       -1.223566000    0.736245000    0.027786000 
N       -2.460523000    0.117710000    0.004775000 
C       -1.129289000    2.141299000    0.106309000 
H       -2.013069000    2.749396000    0.265201000 
C        0.100561000    2.786719000    0.000454000 
C        1.254864000    2.009847000   -0.095274000 
H        2.203897000    2.512723000   -0.244301000 
C        1.192610000    0.604295000   -0.010396000 
C       -0.056108000   -0.075576000    0.006058000 
C        5.915967000   -0.760673000    0.010065000 
C        6.518328000    0.468200000    0.328257000 
C        8.044032000    0.570524000    0.394773000 
C        5.673097000    1.553930000    0.601326000 
C        4.280949000    1.470098000    0.533408000 
H        3.696936000    2.341454000    0.820959000 
C        3.706875000    0.258411000    0.153868000 
C        4.534810000   -0.869139000   -0.063962000 
H        6.528833000   -1.647399000   -0.166570000 
H        6.099804000    2.512296000    0.896335000 
C        1.702277000   -6.524543000   -0.963143000 
C        3.848587000   -6.299653000    0.273800000 
C        3.758477000   -5.870310000   -2.200784000 
C        8.513240000    1.984447000    0.744309000 
C        8.631934000    0.188024000   -0.973521000 
C        8.568765000   -0.395840000    1.469390000 
H        1.124674000   -6.483363000   -0.026751000 
H        1.937733000   -7.581621000   -1.157533000 
H        1.058169000   -6.174146000   -1.784319000 
H        3.327753000   -6.204276000    1.239034000 
H        4.822721000   -5.796324000    0.365075000 
H        4.044239000   -7.368744000    0.095668000 
H        4.728636000   -5.351452000   -2.185688000 
H        3.171247000   -5.463634000   -3.038453000 
H        3.954940000   -6.934309000   -2.406376000 
H        9.612990000    2.011707000    0.768702000 
H        8.154562000    2.305174000    1.734324000 
H        8.180935000    2.723901000   -0.000326000 
H        9.731013000    0.253564000   -0.944980000 
H        8.270587000    0.865334000   -1.762558000 
H        8.368081000   -0.840050000   -1.264032000 
H        8.161066000   -0.143858000    2.460477000 
H        9.667077000   -0.337166000    1.527530000 
H        8.303233000   -1.441083000    1.250704000 
C       -3.698962000   -5.371131000    0.806352000 
C       -4.482698000   -5.461681000    2.126302000 
C       -2.493443000   -6.309339000    0.896982000 
C       -4.591162000   -5.838738000   -0.355617000 
H       -3.865788000   -5.131384000    2.976137000 
H       -4.791209000   -6.502400000    2.312455000 
H       -5.393603000   -4.844711000    2.110556000 
H       -1.824323000   -6.040101000    1.728745000 
H       -1.905001000   -6.316386000   -0.033579000 
H       -2.840923000   -7.338317000    1.073415000 
H       -4.052074000   -5.786231000   -1.314076000 
H       -5.503456000   -5.230539000   -0.448251000 
H       -4.903700000   -6.882752000   -0.196312000 
C       -4.705505000   -0.371026000    0.093007000 
C       -6.068129000   -0.116623000    0.037627000 
H       -6.769160000   -0.937787000    0.202942000 
C       -6.540572000    1.175820000   -0.245305000 
C       -8.047417000    1.440078000   -0.289009000 
C       -5.587755000    2.172994000   -0.500254000 
H       -5.912375000    3.179448000   -0.763234000 
C       -4.211637000    1.941915000   -0.450298000 
H       -3.545747000    2.759178000   -0.716487000 
C       -3.764118000    0.666792000   -0.109813000 
C       -8.686745000    0.549078000   -1.366663000 
C       -8.368316000    2.900328000   -0.614747000 
C       -8.653112000    1.103501000    1.083639000 
H       -8.267558000    0.768454000   -2.360728000 
H       -9.773105000    0.725697000   -1.408281000 
H       -8.532444000   -0.521382000   -1.163583000 
H       -7.952134000    3.590151000    0.135267000 
H       -9.459246000    3.043887000   -0.625872000 
H       -7.987464000    3.195053000   -1.604566000 
H       -9.739571000    1.284141000    1.072884000 
H       -8.211383000    1.728871000    1.874628000 
H       -8.493681000    0.049735000    1.357742000 

123 
DtBuCzB-CBMe (2) S1 HLCT Toluene scf done: -2282.725784 
C       -3.299402000    5.713624000   -0.677426000 
C       -4.056577000    3.304076000   -0.467546000 
H       -5.089459000    3.649524000   -0.551021000 
C       -3.791935000    1.942438000   -0.319806000 
C       -2.460152000    1.508424000   -0.220352000 
N       -2.415075000    0.119211000   -0.093989000 
C       -1.355873000    2.374019000   -0.203297000 
B        0.016585000    1.698291000   -0.010033000 
C       -1.675878000    3.741999000   -0.361928000 
H       -0.853202000    4.454652000   -0.385441000 
C       -2.989082000    4.222583000   -0.501168000 
C        2.493386000    1.463643000    0.143539000 
C        3.833657000    1.867661000    0.256247000 
C        4.119245000    3.202852000    0.542025000 
H        5.157942000    3.527094000    0.637610000 
C        3.064146000    4.123532000    0.697986000 
C        1.741347000    3.676126000    0.536125000 
H        0.929732000    4.392521000    0.651520000 
C        1.399739000    2.336848000    0.239346000 
C        1.210606000   -0.595388000   -0.112830000 
N        2.425136000    0.096693000   -0.124529000 
C        1.198103000   -1.994714000   -0.082538000 
H        2.126146000   -2.544747000    0.021922000 
C       -0.005026000   -2.707126000   -0.179497000 
C       -1.201295000   -1.979414000   -0.256625000 
H       -2.126867000   -2.513163000   -0.438622000 
C       -1.206724000   -0.583659000   -0.131868000 
C        0.005708000    0.166521000   -0.082962000 
C       -5.993484000    0.582445000   -0.161171000 
C       -6.550758000   -0.685653000    0.070188000 
C       -8.072052000   -0.855968000    0.083093000 
C       -5.665271000   -1.751206000    0.303181000 
C       -4.278381000   -1.601612000    0.276392000 
H       -3.667369000   -2.466589000    0.522537000 
C       -3.738341000   -0.345466000   -0.011878000 
C       -4.615769000    0.760478000   -0.190040000 
B       -1.009905000   -6.838793000    1.054805000 
C       -0.144033000   -5.605158000    1.655439000 
B       -0.845153000   -5.042567000   -1.325740000 
C       -0.012206000   -4.179060000   -0.226290000 
C       -0.230891000   -5.062573000    3.049765000 
B        0.062590000   -6.541261000   -1.628880000 
H        0.131839000   -6.991474000   -2.744836000 
B       -1.269566000   -5.103789000    0.474713000 
B       -1.434242000   -6.555808000   -0.640268000 
B        1.132351000   -5.121773000    0.632628000 
B        0.945792000   -5.057061000   -1.206674000 
B        0.771901000   -6.853387000    1.171528000 
B       -0.037467000   -7.602122000   -0.225477000 
B        1.417492000   -6.577792000   -0.453571000 
H       -0.038400000   -8.800484000   -0.355469000 
H        1.702231000   -4.443281000   -1.916677000 
H        2.057972000   -4.543178000    1.146303000 
H        1.428862000   -7.410764000    2.013151000 
H        2.497454000   -7.038081000   -0.725416000 
H       -1.492862000   -4.421201000   -2.129131000 
H       -2.244468000   -4.509371000    0.866849000 
H       -1.779928000   -7.384295000    1.803231000 
H       -2.476115000   -7.000008000   -1.051572000 
H       -1.156970000   -5.392403000    3.544553000 
H       -0.227973000   -3.960648000    3.051510000 
H        0.624040000   -5.396555000    3.656838000 
H       -6.640337000    1.450575000   -0.308809000 
H       -6.056615000   -2.743291000    0.528231000 
C       -2.035787000    6.577465000   -0.681442000 
C       -4.199590000    6.186390000    0.476086000 
C       -4.028781000    5.922891000   -2.014830000 
C       -8.490098000   -2.302925000    0.354197000 
C       -8.635785000   -0.437700000   -1.285079000 
C       -8.675137000    0.036236000    1.180542000 
H       -1.478946000    6.495409000    0.264664000 
H       -2.312194000    7.635009000   -0.811891000 
H       -1.356797000    6.308658000   -1.505075000 
H       -3.700764000    6.046054000    1.447564000 
H       -5.153586000    5.639127000    0.505994000 
H       -4.433393000    7.257409000    0.363421000 
H       -4.974121000    5.361780000   -2.059618000 
H       -3.403326000    5.595196000   -2.859590000 
H       -4.265821000    6.989527000   -2.158308000 
H       -9.588120000   -2.378124000    0.344836000 
H       -8.144061000   -2.653555000    1.338702000 
H       -8.104882000   -2.992233000   -0.412843000 
H       -9.732007000   -0.548002000   -1.295438000 
H       -8.221897000   -1.063896000   -2.090442000 
H       -8.403940000    0.611473000   -1.521989000 
H       -8.286868000   -0.241540000    2.172629000 
H       -9.771362000   -0.072461000    1.200005000 
H       -8.449492000    1.100543000    1.016669000 
C        3.398053000    5.583496000    1.026213000 
C        4.165102000    5.638601000    2.357867000 
C        2.146410000    6.454427000    1.159088000 
C        4.273505000    6.169613000   -0.093894000 
H        3.557606000    5.227591000    3.179005000 
H        4.420022000    6.680769000    2.609627000 
H        5.103714000    5.066135000    2.315587000 
H        1.485439000    6.103403000    1.966297000 
H        1.564333000    6.482773000    0.225164000 
H        2.439943000    7.488301000    1.397258000 
H        3.746899000    6.141176000   -1.060387000 
H        5.218745000    5.618718000   -0.210131000 
H        4.524717000    7.219475000    0.127733000 
C        4.636044000    0.695200000   -0.020852000 
C        6.008774000    0.500264000   -0.109577000 
H        6.676225000    1.335994000    0.113866000 
C        6.535555000   -0.742701000   -0.499000000 
C        8.052456000   -0.931687000   -0.579816000 
C        5.625482000   -1.762263000   -0.825908000 
H        5.993023000   -2.726066000   -1.177935000 
C        4.242884000   -1.596473000   -0.740929000 
H        3.605144000   -2.413457000   -1.071954000 
C        3.736468000   -0.373010000   -0.294108000 
C        8.636198000    0.067559000   -1.592358000 
C        8.437041000   -2.345561000   -1.021401000 
C        8.665708000   -0.673988000    0.806609000 
H        8.211975000   -0.093979000   -2.595345000 
H        9.729179000   -0.053861000   -1.659952000 
H        8.434478000    1.110424000   -1.305508000 
H        8.062677000   -3.109986000   -0.323247000 
H        9.533383000   -2.436599000   -1.054789000 
H        8.056125000   -2.580394000   -2.027160000 
H        9.759661000   -0.799389000    0.768301000 
H        8.267127000   -1.379632000    1.551828000 
H        8.459336000    0.345742000    1.164602000 

123 
DtBuCzB-CBMe (2) S1 ICT Toluene scf done: -2282.723231 
B       -1.459916000   -6.753734000   -1.174309000 
C       -2.214691000   -5.403349000   -0.690587000 
B        0.880552000   -5.232881000   -0.080224000 
C       -0.319207000   -4.172344000    0.195069000 
C       -3.404488000   -4.801864000   -1.381361000 
B        0.567054000   -6.667976000    0.911878000 
H        1.477393000   -7.246470000    1.451162000 
B       -0.609218000   -5.100888000   -1.210163000 
B        0.277630000   -6.688239000   -0.861035000 
B       -1.707540000   -4.896898000    0.856147000 
B        0.054326000   -5.070293000    1.497062000 
B       -2.296102000   -6.598429000    0.397750000 
B       -0.806445000   -7.562130000    0.269772000 
B       -1.053822000   -6.437117000    1.646806000 
H       -0.851739000   -8.763415000    0.364224000 
H        0.472939000   -4.489858000    2.466099000 
H       -2.458101000   -4.175755000    1.470689000 
H       -3.393378000   -7.009730000    0.678465000 
H       -1.322629000   -6.821891000    2.756942000 
H        1.968056000   -4.800589000   -0.367447000 
H       -0.470019000   -4.535430000   -2.266749000 
H       -1.886743000   -7.290268000   -2.164784000 
H        1.010806000   -7.259728000   -1.628255000 
H       -3.752180000   -5.449931000   -2.201618000 
H       -3.172249000   -3.821304000   -1.826068000 
H       -4.242450000   -4.666907000   -0.681126000 
C       -2.652379000    5.950464000   -0.843237000 
C       -3.631819000    3.640705000   -0.484082000 
H       -4.628257000    4.077400000   -0.581842000 
C       -3.495597000    2.271224000   -0.256297000 
C       -2.209822000    1.719000000   -0.139095000 
N       -2.295027000    0.341763000    0.070361000 
C       -1.028402000    2.474958000   -0.180951000 
B        0.276081000    1.684237000    0.044185000 
C       -1.219263000    3.855368000   -0.419649000 
H       -0.333126000    4.483766000   -0.491063000 
C       -2.482605000    4.449739000   -0.579480000 
C        2.721168000    1.224268000    0.196368000 
C        4.094920000    1.504762000    0.276316000 
C        4.509043000    2.821271000    0.479464000 
H        5.574839000    3.050200000    0.548974000 
C        3.547806000    3.845885000    0.586220000 
C        2.186756000    3.517698000    0.459713000 
H        1.448063000    4.313720000    0.536775000 
C        1.716350000    2.201811000    0.246175000 
C        1.246199000   -0.714783000    0.072266000 
N        2.520592000   -0.143450000    0.011473000 
C        1.101582000   -2.102283000    0.186791000 
H        1.974531000   -2.731041000    0.318454000 
C       -0.164675000   -2.701351000    0.140279000 
C       -1.287475000   -1.868867000    0.026854000 
H       -2.261527000   -2.321881000   -0.116998000 
C       -1.159209000   -0.474009000    0.067420000 
C        0.119316000    0.158852000    0.063637000 
C       -5.814021000    1.138926000   -0.002573000 
C       -6.486112000   -0.054358000    0.308101000 
C       -8.016438000   -0.077930000    0.340587000 
C       -5.702827000   -1.183702000    0.599348000 
C       -4.308418000   -1.168742000    0.555079000 
H       -3.779203000   -2.071852000    0.849070000 
C       -3.655288000    0.010931000    0.188422000 
C       -4.426076000    1.182897000   -0.050574000 
H       -6.377448000    2.054427000   -0.198207000 
H       -6.183680000   -2.118895000    0.886095000 
C       -1.312766000    6.688253000   -0.907001000 
C       -3.490022000    6.574415000    0.285245000 
C       -3.374445000    6.148544000   -2.186301000 
C       -8.566406000   -1.459848000    0.700841000 
C       -8.554185000    0.310228000   -1.046785000 
C       -8.519274000    0.931186000    1.386041000 
H       -0.755035000    6.609802000    0.038887000 
H       -1.489296000    7.757706000   -1.099154000 
H       -0.672088000    6.307611000   -1.717124000 
H       -2.995260000    6.445083000    1.260323000 
H       -4.491139000    6.123250000    0.353899000 
H       -3.622655000    7.654256000    0.109772000 
H       -4.369142000    5.678363000   -2.191428000 
H       -2.792885000    5.713232000   -3.013639000 
H       -3.511081000    7.222510000   -2.392249000 
H       -9.666648000   -1.430542000    0.702774000 
H       -8.243500000   -1.782821000    1.702516000 
H       -8.257317000   -2.226997000   -0.025681000 
H       -9.655972000    0.304422000   -1.043747000 
H       -8.211031000   -0.399211000   -1.815534000 
H       -8.226836000    1.316638000   -1.347826000 
H       -8.147338000    0.677034000    2.390640000 
H       -9.620559000    0.928744000    1.418750000 
H       -8.195800000    1.957557000    1.157032000 
C        4.022348000    5.284295000    0.823934000 
C        4.806884000    5.344988000    2.145116000 
C        2.860479000    6.276826000    0.911849000 
C        4.936051000    5.716877000   -0.334777000 
H        4.172958000    5.043149000    2.993220000 
H        5.162325000    6.371228000    2.332132000 
H        5.686491000    4.684228000    2.131594000 
H        2.178839000    6.038862000    1.742768000 
H        2.272685000    6.305033000   -0.018492000 
H        3.253410000    7.290340000    1.085560000 
H        4.397711000    5.681445000   -1.294551000 
H        5.823424000    5.072533000   -0.423460000 
H        5.288172000    6.749328000   -0.178280000 
C        4.779318000    0.246840000    0.065349000 
C        6.126268000   -0.082879000   -0.019923000 
H        6.872470000    0.697254000    0.148714000 
C        6.528312000   -1.391270000   -0.337071000 
C        8.019432000   -1.728340000   -0.415693000 
C        5.521961000   -2.337102000   -0.596428000 
H        5.792373000   -3.350709000   -0.892069000 
C        4.162383000   -2.035627000   -0.513082000 
H        3.446258000   -2.806344000   -0.790413000 
C        3.779444000   -0.745149000   -0.137592000 
C        8.683156000   -0.851072000   -1.490103000 
C        8.263123000   -3.196112000   -0.773748000 
C        8.670708000   -1.448435000    0.948915000 
H        8.233695000   -1.030682000   -2.478924000 
H        9.758847000   -1.079841000   -1.556986000 
H        8.584524000    0.221436000   -1.265297000 
H        7.826338000   -3.878635000   -0.028567000 
H        9.345443000   -3.392981000   -0.808336000 
H        7.849796000   -3.452844000   -1.761190000 
H        9.747336000   -1.679514000    0.911497000 
H        8.215940000   -2.067449000    1.737685000 
H        8.566096000   -0.394251000    1.246154000 

132 
DtBuCzB-CBTMS (4) S1 HLCT Toluene scf done: -2651.722937 
C       -3.082950000    6.211722000   -0.437013000 
C       -3.906916000    3.810204000   -0.404021000 
H       -4.927848000    4.195227000   -0.454927000 
C       -3.692685000    2.445106000   -0.369439000 
C       -2.369904000    1.960866000   -0.319828000 
N       -2.368232000    0.575567000   -0.330051000 
C       -1.246470000    2.792932000   -0.244897000 
B        0.105697000    2.061378000   -0.111716000 
C       -1.518793000    4.177556000   -0.289781000 
H       -0.674566000    4.864337000   -0.267504000 
C       -2.810200000    4.706413000   -0.376982000 
C        2.564663000    1.727356000    0.028762000 
C        3.919774000    2.081663000    0.184902000 
C        4.236750000    3.371587000    0.568405000 
H        5.283746000    3.652850000    0.702769000 
C        3.211448000    4.323855000    0.787189000 
C        1.884035000    3.932969000    0.585756000 
H        1.094590000    4.663403000    0.753995000 
C        1.507932000    2.631261000    0.188927000 
C        1.227227000   -0.249626000   -0.391703000 
N        2.458236000    0.391158000   -0.323312000 
C        1.159236000   -1.648226000   -0.503386000 
H        2.054676000   -2.255756000   -0.435214000 
C       -0.059750000   -2.298224000   -0.690933000 
C       -1.225613000   -1.531197000   -0.698893000 
H       -2.162037000   -2.028117000   -0.926903000 
C       -1.188456000   -0.151635000   -0.436906000 
C        0.047431000    0.541591000   -0.312614000 
C       -5.936794000    1.143611000   -0.313708000 
C       -6.527901000   -0.125824000   -0.194633000 
C       -8.052784000   -0.253989000   -0.179809000 
C       -5.671946000   -1.230485000   -0.073234000 
C       -4.280322000   -1.122018000   -0.100913000 
H       -3.692912000   -2.023970000    0.052773000 
C       -3.714163000    0.140114000   -0.277889000 
C       -4.556513000    1.277606000   -0.343150000 
H       -6.559008000    2.039554000   -0.371038000 
H       -6.089365000   -2.228236000    0.060229000 
C       -1.794862000    7.037079000   -0.397126000 
C       -3.954341000    6.615938000    0.763887000 
C       -3.824830000    6.536242000   -1.744530000 
C       -8.508799000   -1.707178000   -0.032585000 
C       -8.612976000    0.299993000   -1.500401000 
C       -8.618588000    0.555125000    0.998830000 
H       -1.227690000    6.872078000    0.532016000 
H       -2.042900000    8.108035000   -0.445099000 
H       -1.136035000    6.812986000   -1.250170000 
H       -3.445356000    6.393562000    1.714409000 
H       -4.922243000    6.092646000    0.769076000 
H       -4.163080000    7.696935000    0.733234000 
H       -4.787653000    6.008498000   -1.816607000 
H       -3.220668000    6.256988000   -2.621401000 
H       -4.033516000    7.616076000   -1.803564000 
H       -9.608369000   -1.750074000   -0.035383000 
H       -8.164246000   -2.153158000    0.912985000 
H       -8.151725000   -2.336476000   -0.862072000 
H       -9.711435000    0.219198000   -1.509437000 
H       -8.222602000   -0.262788000   -2.362213000 
H       -8.356071000    1.360219000   -1.644986000 
H       -8.228806000    0.181451000    1.958243000 
H       -9.716698000    0.472875000    1.021768000 
H       -8.367881000    1.624073000    0.925323000 
C        3.596301000    5.739482000    1.225566000 
C        4.346119000    5.664537000    2.566152000 
C        2.374477000    6.642978000    1.406964000 
C        4.508703000    6.368458000    0.159380000 
H        3.713506000    5.217285000    3.348260000 
H        4.634084000    6.675089000    2.896336000 
H        5.266047000    5.065322000    2.492824000 
H        1.691815000    6.261494000    2.181812000 
H        1.806238000    6.760808000    0.471250000 
H        2.701782000    7.645361000    1.721326000 
H        3.994573000    6.434602000   -0.811868000 
H        5.433977000    5.791507000    0.012376000 
H        4.798558000    7.386979000    0.462232000 
C        4.693077000    0.900413000   -0.156494000 
C        6.059590000    0.676645000   -0.239138000 
H        6.746870000    1.477169000    0.043574000 
C        6.553962000   -0.556613000   -0.696968000 
C        8.064888000   -0.788472000   -0.770222000 
C        5.617931000   -1.523108000   -1.093994000 
H        5.959690000   -2.477565000   -1.493755000 
C        4.238408000   -1.322790000   -1.018999000 
H        3.585352000   -2.103670000   -1.400794000 
C        3.767844000   -0.114084000   -0.506463000 
C        8.690484000    0.248946000   -1.717029000 
C        8.410105000   -2.186610000   -1.287364000 
C        8.664766000   -0.628834000    0.636526000 
H        8.276055000    0.157459000   -2.732829000 
H        9.779794000    0.097628000   -1.778167000 
H        8.517311000    1.279751000   -1.373069000 
H        8.002853000   -2.977061000   -0.638568000 
H        9.503243000   -2.310433000   -1.312650000 
H        8.036548000   -2.351872000   -2.309502000 
H        9.753867000   -0.790084000    0.604287000 
H        8.232401000   -1.360681000    1.336067000 
H        8.489728000    0.376540000    1.048297000 
B       -1.206507000   -6.522653000    0.044784000 
C       -0.311371000   -5.408370000    0.820405000 
B       -0.963703000   -4.452254000   -2.095248000 
C       -0.115223000   -3.760870000   -0.893575000 
Si      -0.415732000   -4.954031000    2.640585000 
B       -0.100365000   -5.930754000   -2.577299000 
H       -0.034593000   -6.239154000   -3.741035000 
B       -1.400674000   -4.717069000   -0.306129000 
B       -1.605485000   -6.017303000   -1.603878000 
B        0.983291000   -4.830066000   -0.139886000 
B        0.823831000   -4.538567000   -1.969077000 
B        0.571212000   -6.608008000    0.168911000 
B       -0.246509000   -7.150650000   -1.317816000 
B        1.240322000   -6.153166000   -1.405627000 
H       -0.283355000   -8.323331000   -1.595617000 
H        1.606692000   -3.864228000   -2.590201000 
H        1.936382000   -4.350277000    0.425396000 
H        1.215728000   -7.303952000    0.911239000 
H        2.309497000   -6.609779000   -1.723372000 
H       -1.585441000   -3.714365000   -2.816713000 
H       -2.372481000   -4.144317000    0.127440000 
H       -2.011072000   -7.148494000    0.686467000 
H       -2.658433000   -6.372887000   -2.069990000 
C       -2.027218000   -5.607836000    3.362605000 
C       -0.376073000   -3.078092000    2.835215000 
C        1.049211000   -5.694492000    3.562334000 
H       -2.060366000   -6.707609000    3.327250000 
H       -2.895641000   -5.227622000    2.802256000 
H       -2.134209000   -5.295082000    4.413869000 
H       -1.220952000   -2.602220000    2.313123000 
H        0.555433000   -2.652326000    2.430567000 
H       -0.438938000   -2.805979000    3.901288000 
H        1.024277000   -6.794505000    3.528987000 
H        1.037735000   -5.383065000    4.619338000 
H        2.002265000   -5.365997000    3.119085000 

132 
DtBuCzB-CBTMS (4) S1 ICT Toluene scf done: -2651.715484 
C       -5.284252000    4.697063000   -0.337522000 
C       -5.276910000    2.158090000   -0.295204000 
H       -6.367614000    2.187508000   -0.347486000 
C       -4.628486000    0.938090000   -0.255123000 
C       -3.221072000    0.912619000   -0.203491000 
N       -2.765798000   -0.397877000   -0.205881000 
C       -2.431873000    2.065847000   -0.137682000 
B       -0.915084000    1.820098000   -0.022234000 
C       -3.141122000    3.286631000   -0.185924000 
H       -2.565835000    4.210743000   -0.169824000 
C       -4.533806000    3.363974000   -0.271920000 
C        1.511052000    2.323495000    0.024309000 
C        2.677235000    3.112005000    0.089981000 
C        2.567524000    4.433551000    0.479817000 
H        3.464857000    5.052188000    0.550883000 
C        1.298960000    4.985417000    0.786749000 
C        0.167356000    4.175579000    0.652803000 
H       -0.809772000    4.600684000    0.876320000 
C        0.225300000    2.822321000    0.252269000 
C        0.900448000    0.002766000   -0.313247000 
N        1.834823000    1.023590000   -0.333766000 
C        1.310781000   -1.349511000   -0.333128000 
H        2.357591000   -1.616891000   -0.258913000 
C        0.356252000   -2.361591000   -0.475257000 
C       -0.993217000   -2.023450000   -0.520618000 
H       -1.707911000   -2.815359000   -0.711421000 
C       -1.418266000   -0.696682000   -0.308367000 
C       -0.473834000    0.361652000   -0.221756000 
C       -6.328656000   -1.019320000   -0.195828000 
C       -6.478174000   -2.410299000   -0.071122000 
C       -7.879616000   -3.025310000   -0.054169000 
C       -5.311241000   -3.177659000    0.056987000 
C       -4.029127000   -2.625132000    0.031244000 
H       -3.184937000   -3.290407000    0.193703000 
C       -3.900777000   -1.249512000   -0.151998000 
C       -5.065118000   -0.446984000   -0.224297000 
H       -7.205970000   -0.371653000   -0.258203000 
H       -5.383284000   -4.256069000    0.196348000 
C       -4.337796000    5.898970000   -0.295900000 
C       -6.244748000    4.796032000    0.859212000 
C       -6.085770000    4.757776000   -1.648583000 
C       -7.839673000   -4.548521000    0.086112000 
C       -8.594786000   -2.676691000   -1.369881000 
C       -8.671319000   -2.448016000    1.130655000 
H       -3.752102000    5.930576000    0.635846000 
H       -4.922985000    6.829337000   -0.347746000 
H       -3.638322000    5.902069000   -1.146011000 
H       -5.694991000    4.753663000    1.812094000 
H       -6.988544000    3.985261000    0.862636000 
H       -6.795135000    5.749383000    0.824753000 
H       -6.821949000    3.943302000   -1.721858000 
H       -5.419631000    4.690132000   -2.522456000 
H       -6.636737000    5.709312000   -1.712133000 
H       -8.865890000   -4.945736000    0.082337000 
H       -7.368448000   -4.863337000    1.029771000 
H       -7.298325000   -5.024032000   -0.746012000 
H       -9.608107000   -3.108291000   -1.376234000 
H       -8.047443000   -3.079121000   -2.236128000 
H       -8.695599000   -1.589760000   -1.509246000 
H       -8.177023000   -2.679577000    2.086704000 
H       -9.683709000   -2.881089000    1.156594000 
H       -8.779705000   -1.355084000    1.062187000 
C        1.218902000    6.446534000    1.237638000 
C        2.044001000    6.620486000    2.523694000 
C       -0.218431000    6.886971000    1.523273000 
C        1.791956000    7.349479000    0.132689000 
H        1.654939000    5.983244000    3.332682000 
H        2.000656000    7.667439000    2.862845000 
H        3.103587000    6.364994000    2.372643000 
H       -0.678576000    6.293163000    2.327980000 
H       -0.856966000    6.813812000    0.629321000 
H       -0.223710000    7.938925000    1.845825000 
H        1.221601000    7.240983000   -0.802724000 
H        2.845638000    7.119670000   -0.085607000 
H        1.741508000    8.405074000    0.442758000 
C        3.771494000    2.260415000   -0.347799000 
C        5.116303000    2.510335000   -0.577519000 
H        5.524521000    3.493532000   -0.333346000 
C        5.937763000    1.519397000   -1.143008000 
C        7.422699000    1.808409000   -1.375678000 
C        5.340525000    0.299628000   -1.494198000 
H        5.936613000   -0.475218000   -1.974855000 
C        3.991478000    0.020582000   -1.266154000 
H        3.581747000   -0.927861000   -1.609588000 
C        3.213288000    0.994483000   -0.647585000 
C        7.564261000    3.014386000   -2.318743000 
C        8.151929000    0.616875000   -2.000209000 
C        8.084544000    2.130143000   -0.025528000 
H        7.093291000    2.811798000   -3.292973000 
H        8.629061000    3.234622000   -2.494141000 
H        7.102607000    3.922229000   -1.902129000 
H        8.100867000   -0.278073000   -1.361239000 
H        9.215178000    0.865811000   -2.135713000 
H        7.745934000    0.358057000   -2.990089000 
H        9.155301000    2.344035000   -0.169909000 
H        7.997213000    1.281044000    0.669709000 
H        7.631648000    3.009402000    0.456940000 
B        2.209415000   -5.961400000    1.144255000 
C        2.726069000   -4.448940000    0.759929000 
B       -0.175737000   -5.064051000   -0.413077000 
C        0.795825000   -3.771602000   -0.495833000 
Si       3.966010000   -3.606643000    1.908864000 
B        0.644617000   -6.382636000   -1.266033000 
H        0.009425000   -7.160601000   -1.933901000 
B        1.019379000   -4.574145000    0.976106000 
B        0.598869000   -6.330458000    0.529930000 
B        2.411896000   -4.122300000   -0.887017000 
B        0.871502000   -4.709614000   -1.816401000 
B        3.262045000   -5.623085000   -0.247902000 
B        2.044628000   -6.918517000   -0.346872000 
B        2.277108000   -5.776792000   -1.707802000 
H        2.392954000   -8.072790000   -0.367890000 
H        0.515525000   -4.227074000   -2.861384000 
H        3.046182000   -3.250761000   -1.433400000 
H        4.453276000   -5.792712000   -0.318759000 
H        2.830231000   -6.089311000   -2.732170000 
H       -1.365664000   -4.882344000   -0.349819000 
H        0.523798000   -4.072114000    1.954770000 
H        2.535225000   -6.413989000    2.208884000 
H       -0.100381000   -7.061235000    1.185715000 
C        4.485599000   -4.773396000    3.293815000 
C        3.255737000   -2.066903000    2.745278000 
C        5.512499000   -3.162691000    0.922956000 
H        4.878158000   -5.720141000    2.893025000 
H        3.645796000   -5.012070000    3.963845000 
H        5.278703000   -4.297347000    3.893716000 
H        2.240336000   -2.257689000    3.126952000 
H        3.219526000   -1.182194000    2.093414000 
H        3.894135000   -1.806039000    3.605066000 
H        6.103836000   -4.069038000    0.721169000 
H        6.145401000   -2.457871000    1.485696000 
H        5.267649000   -2.708360000   -0.047977000 

120 
DtBuCzB-CBH (1) S0 THF scf done: -2243.584562  
C        3.285156000   -5.545619000   -0.829085000 
C        4.040711000   -3.148098000   -0.473646000 
H        5.073956000   -3.493292000   -0.562703000 
C        3.788848000   -1.799102000   -0.261875000 
C        2.456095000   -1.356763000   -0.158988000 
N        2.418098000    0.019690000    0.022201000 
C        1.359494000   -2.221107000   -0.207671000 
B       -0.013431000   -1.556022000    0.010416000 
C        1.668844000   -3.580797000   -0.434118000 
H        0.840381000   -4.283421000   -0.513152000 
C        2.974862000   -4.064766000   -0.576147000 
C       -2.481587000   -1.331199000    0.161427000 
C       -3.820193000   -1.757523000    0.256964000 
C       -4.087709000   -3.100651000    0.486382000 
H       -5.125114000   -3.434550000    0.570241000 
C       -3.032000000   -4.026171000    0.613072000 
C       -1.719580000   -3.558090000    0.475834000 
H       -0.899529000   -4.268398000    0.572225000 
C       -1.394003000   -2.205175000    0.232244000 
C       -1.219856000    0.736997000   -0.002684000 
N       -2.426851000    0.041774000   -0.037175000 
C       -1.203733000    2.135444000    0.053939000 
H       -2.127362000    2.690598000    0.143650000 
C        0.005955000    2.823795000    0.011094000 
C        1.210339000    2.125438000   -0.051307000 
H        2.135082000    2.674554000   -0.172085000 
C        1.217148000    0.726536000    0.000753000 
C       -0.004938000   -0.008965000    0.004032000 
C        6.004770000   -0.471962000   -0.031200000 
C        6.573276000    0.778526000    0.240425000 
C        8.097777000    0.932755000    0.280221000 
C        5.694331000    1.845243000    0.485353000 
C        4.304230000    1.715693000    0.439354000 
H        3.705355000    2.587545000    0.688093000 
C        3.753332000    0.473545000    0.124318000 
C        4.622350000   -0.628727000   -0.079486000 
B        0.834114000    6.612705000    1.352936000 
C       -0.089530000    5.192134000    1.376563000 
B        1.038021000    5.162687000   -1.116690000 
C        0.023649000    4.333986000   -0.021650000 
H       -0.189874000    4.593729000    2.282374000 
B        0.215472000    6.701242000   -1.450436000 
H        0.331640000    7.234493000   -2.520911000 
B        1.422089000    5.119518000    0.611474000 
B        1.552612000    6.639939000   -0.272629000 
B       -1.430455000    5.185366000    0.336279000 
B       -0.727585000    5.202268000   -1.287256000 
B       -0.925431000    6.651263000    1.184482000 
B        0.089979000    7.600069000    0.078900000 
B       -1.321123000    6.706639000   -0.548560000 
H        0.110814000    8.799715000    0.140691000 
H       -1.262105000    4.561882000   -2.146376000 
H       -2.400950000    4.578007000    0.666373000 
H       -1.614385000    7.028579000    2.088101000 
H       -2.324057000    7.236401000   -0.942457000 
H        1.696666000    4.501826000   -1.866617000 
H        2.270719000    4.450986000    1.115833000 
H        1.354586000    6.962242000    2.373039000 
H        2.634980000    7.120886000   -0.469551000 
H        6.639688000   -1.345813000   -0.197027000 
H        6.092535000    2.829529000    0.733241000 
C        2.016614000   -6.398434000   -0.906648000 
C        4.158396000   -6.085483000    0.315112000 
C        4.041473000   -5.684762000   -2.160116000 
C        8.524547000    2.369663000    0.589054000 
C        8.681305000    0.538269000   -1.085981000 
C        8.674330000    0.012472000    1.368026000 
H        1.440465000   -6.365553000    0.031035000 
H        2.289327000   -7.448907000   -1.090057000 
H        1.356280000   -6.080049000   -1.728026000 
H        3.637674000   -6.000988000    1.281718000 
H        5.112224000   -5.542859000    0.397492000 
H        4.394621000   -7.148367000    0.146595000 
H        4.989378000   -5.125813000   -2.154517000 
H        3.434387000   -5.310561000   -2.999141000 
H        4.279756000   -6.742461000   -2.356205000 
H        9.623316000    2.434210000    0.599634000 
H        8.164640000    2.702933000    1.574676000 
H        8.158275000    3.078778000   -0.169295000 
H        9.778534000    0.638099000   -1.076412000 
H        8.286931000    1.185371000   -1.884885000 
H        8.443754000   -0.503769000   -1.348097000 
H        8.273605000    0.274915000    2.359545000 
H        9.771306000    0.107712000    1.407278000 
H        8.438628000   -1.045489000    1.178200000 
C       -3.359986000   -5.499985000    0.884419000 
C       -4.136363000   -5.611459000    2.206484000 
C       -2.101017000   -6.363456000    0.993374000 
C       -4.222157000   -6.049021000   -0.263816000 
H       -3.537452000   -5.230460000    3.048353000 
H       -4.387908000   -6.663656000    2.415196000 
H       -5.078535000   -5.043527000    2.178995000 
H       -1.448782000   -6.037563000    1.818297000 
H       -1.511925000   -6.351959000    0.063279000 
H       -2.386474000   -7.408047000    1.190468000 
H       -3.686857000   -5.984487000   -1.223956000 
H       -5.169112000   -5.498219000   -0.368311000 
H       -4.471438000   -7.106811000   -0.082517000 
C       -4.638759000   -0.580595000    0.048077000 
C       -6.018533000   -0.408180000   -0.020422000 
H       -6.666221000   -1.271508000    0.151122000 
C       -6.568297000    0.844188000   -0.320962000 
C       -8.090263000    1.015310000   -0.383898000 
C       -5.673879000    1.896087000   -0.574669000 
H       -6.057508000    2.879508000   -0.847773000 
C       -4.286076000    1.751220000   -0.508750000 
H       -3.671967000    2.609317000   -0.770228000 
C       -3.755054000    0.508618000   -0.162692000 
C       -8.662874000    0.083719000   -1.464173000 
C       -8.496131000    2.451631000   -0.722189000 
C       -8.696694000    0.650329000    0.980515000 
H       -8.245412000    0.324808000   -2.454181000 
H       -9.757994000    0.191171000   -1.520236000 
H       -8.442421000   -0.973604000   -1.253591000 
H       -8.131165000    3.169226000    0.028807000 
H       -9.593845000    2.528636000   -0.747954000 
H       -8.119931000    2.763994000   -1.708539000 
H       -9.792512000    0.761925000    0.954157000 
H       -8.306148000    1.306537000    1.773901000 
H       -8.474297000   -0.389641000    1.263242000 

120 
DtBuCzB-CBH (1) S1 SRCT THF scf done: -2243.480028
C        3.311373000   -5.562756000   -0.792096000 
C        4.065658000   -3.161813000   -0.488879000 
H        5.099256000   -3.501808000   -0.584400000 
C        3.797960000   -1.807317000   -0.287379000 
C        2.464775000   -1.379299000   -0.172279000 
N        2.417380000    0.002622000    0.010674000 
C        1.360564000   -2.246952000   -0.191447000 
B       -0.012934000   -1.580865000    0.025818000 
C        1.684034000   -3.607787000   -0.403632000 
H        0.863741000   -4.321736000   -0.455116000 
C        2.998516000   -4.080027000   -0.559833000 
C       -2.490306000   -1.353772000    0.189150000 
C       -3.830665000   -1.764058000    0.285325000 
C       -4.116050000   -3.111082000    0.511287000 
H       -5.154612000   -3.439394000    0.592920000 
C       -3.059395000   -4.037695000    0.623466000 
C       -1.736834000   -3.582946000    0.481608000 
H       -0.925812000   -4.304745000    0.562558000 
C       -1.395098000   -2.230581000    0.245649000 
C       -1.209105000    0.714214000    0.016936000 
N       -2.423421000    0.022640000   -0.021110000 
C       -1.197447000    2.112341000    0.099569000 
H       -2.126520000    2.656064000    0.223745000 
C        0.004922000    2.825959000    0.031278000 
C        1.201474000    2.104124000   -0.070669000 
H        2.128337000    2.644108000   -0.227033000 
C        1.207850000    0.704678000   -0.001231000 
C       -0.003935000   -0.047855000    0.015940000 
C        5.997797000   -0.451878000   -0.071273000 
C        6.551968000    0.806791000    0.213620000 
C        8.072888000    0.979492000    0.236499000 
C        5.664024000    1.860308000    0.490872000 
C        4.277260000    1.709947000    0.456352000 
H        3.665170000    2.562608000    0.739824000 
C        3.740319000    0.466041000    0.114031000 
C        4.619766000   -0.630208000   -0.108835000 
B        0.895083000    6.614145000    1.341515000 
C       -0.021111000    5.196565000    1.420789000 
B        0.969726000    5.162228000   -1.138744000 
C        0.018494000    4.322300000    0.002038000 
H       -0.071221000    4.595655000    2.328940000 
B        0.126815000    6.699852000   -1.425224000 
H        0.184090000    7.234790000   -2.499847000 
B        1.439156000    5.116015000    0.570336000 
B        1.525860000    6.637463000   -0.321153000 
B       -1.409240000    5.172121000    0.448675000 
B       -0.801442000    5.198646000   -1.214550000 
B       -0.870246000    6.646462000    1.268028000 
B        0.081221000    7.597274000    0.108227000 
B       -1.359229000    6.696761000   -0.442286000 
H        0.102073000    8.797190000    0.167368000 
H       -1.383010000    4.558365000   -2.043389000 
H       -2.358698000    4.559471000    0.829450000 
H       -1.515620000    7.022920000    2.203825000 
H       -2.384041000    7.223682000   -0.780238000 
H        1.592597000    4.503509000   -1.921430000 
H        2.318382000    4.451275000    1.026802000 
H        1.473528000    6.966465000    2.329117000 
H        2.595321000    7.120816000   -0.575296000 
H        6.646136000   -1.312148000   -0.254332000 
H        6.052998000    2.842442000    0.759450000 
C        2.049057000   -6.427315000   -0.837214000 
C        4.205936000   -6.078074000    0.347727000 
C        4.049819000   -5.719255000   -2.131907000 
C        8.487350000    2.415820000    0.563725000 
C        8.640701000    0.614344000   -1.145183000 
C        8.674787000    0.046583000    1.300352000 
H        1.486033000   -6.383372000    0.107784000 
H        2.328725000   -7.478278000   -1.007325000 
H        1.374385000   -6.127621000   -1.653769000 
H        3.700194000   -5.978274000    1.320772000 
H        5.158488000   -5.530408000    0.404524000 
H        4.442383000   -7.143274000    0.193745000 
H        4.995047000   -5.156475000   -2.148644000 
H        3.428816000   -5.361199000   -2.967765000 
H        4.288547000   -6.779546000   -2.313744000 
H        9.585253000    2.492717000    0.558200000 
H        8.139545000    2.727515000    1.560605000 
H        8.101133000    3.133376000   -0.176485000 
H        9.736628000    0.727337000   -1.147460000 
H        8.228354000    1.270788000   -1.927086000 
H        8.411987000   -0.425726000   -1.421939000 
H        8.284797000    0.286786000    2.301638000 
H        9.770719000    0.156514000    1.325502000 
H        8.450959000   -1.010909000    1.094979000 
C       -3.392194000   -5.511895000    0.881251000 
C       -4.166475000   -5.631123000    2.204572000 
C       -2.139972000   -6.386660000    0.978891000 
C       -4.261972000   -6.044758000   -0.269706000 
H       -3.563734000   -5.259948000    3.048072000 
H       -4.420215000   -6.684747000    2.403951000 
H       -5.106281000   -5.059483000    2.184051000 
H       -1.482990000   -6.073239000    1.804682000 
H       -1.553172000   -6.371135000    0.047592000 
H       -2.434167000   -7.430516000    1.167225000 
H       -3.730067000   -5.971861000   -1.231098000 
H       -5.207098000   -5.489450000   -0.363949000 
H       -4.512948000   -7.103910000   -0.098004000 
C       -4.634480000   -0.581820000    0.059185000 
C       -6.008359000   -0.386427000   -0.020141000 
H       -6.673770000   -1.232090000    0.169471000 
C       -6.537015000    0.870672000   -0.357717000 
C       -8.054311000    1.061159000   -0.428785000 
C       -5.628313000    1.904072000   -0.644429000 
H       -5.997279000    2.880844000   -0.957136000 
C       -4.245088000    1.737321000   -0.567811000 
H       -3.610358000    2.568646000   -0.867222000 
C       -3.736522000    0.497909000   -0.170421000 
C       -8.637993000    0.104772000   -1.482002000 
C       -8.440868000    2.492126000   -0.809279000 
C       -8.665644000    0.743415000    0.946029000 
H       -8.216175000    0.310311000   -2.478053000 
H       -9.731160000    0.227941000   -1.542096000 
H       -8.434539000   -0.948960000   -1.239436000 
H       -8.065894000    3.226527000   -0.079877000 
H       -9.537412000    2.582460000   -0.836709000 
H       -8.061765000    2.769876000   -1.804750000 
H       -9.759627000    0.869643000    0.913405000 
H       -8.267423000    1.417499000    1.720253000 
H       -8.458386000   -0.290842000    1.259049000 

120 
DtBuCzB-CBH (1) S1 HLCT THF scf done: -2243.491673 
B        1.021318000    6.914650000    1.234708000 
C        0.155043000    5.667783000    1.790010000 
B        0.842997000    5.155191000   -1.179820000 
C        0.011796000    4.260398000   -0.113100000 
H        0.224663000    5.287437000    2.807324000 
B       -0.066578000    6.661875000   -1.448409000 
H       -0.141262000    7.132042000   -2.556992000 
B        1.270974000    5.176506000    0.623014000 
B        1.434467000    6.656111000   -0.467041000 
B       -1.120727000    5.192501000    0.792653000 
B       -0.950646000    5.168709000   -1.051623000 
B       -0.761963000    6.927811000    1.361153000 
B        0.041259000    7.697104000   -0.028912000 
B       -1.414436000    6.676291000   -0.265287000 
H        0.041603000    8.897959000   -0.145421000 
H       -1.716595000    4.580230000   -1.772099000 
H       -2.048671000    4.608383000    1.292480000 
H       -1.413110000    7.478904000    2.210813000 
H       -2.495420000    7.141029000   -0.528892000 
H        1.491025000    4.559783000   -2.002244000 
H        2.250775000    4.577512000    0.990113000 
H        1.793738000    7.454971000    1.983774000 
H        2.473618000    7.106081000   -0.881318000 
C       -3.382353000   -5.521171000    0.932470000 
C       -4.097478000   -3.121108000    0.513415000 
H       -5.134710000   -3.448328000    0.614540000 
C       -3.822543000   -1.789692000    0.264335000 
C       -2.479256000   -1.379478000    0.153757000 
N       -2.415032000   -0.009880000   -0.054718000 
C       -1.393589000   -2.258835000    0.225516000 
B       -0.011004000   -1.615327000   -0.007435000 
C       -1.727620000   -3.606513000    0.485496000 
H       -0.914793000   -4.324294000    0.581520000 
C       -3.041618000   -4.057279000    0.640264000 
C        2.458654000   -1.405534000   -0.183801000 
C        3.797574000   -1.833198000   -0.279757000 
C        4.060703000   -3.177879000   -0.460345000 
H        5.094726000   -3.518608000   -0.548532000 
C        2.997037000   -4.110620000   -0.535224000 
C        1.687726000   -3.641173000   -0.400103000 
H        0.868464000   -4.355620000   -0.458128000 
C        1.366062000   -2.279216000   -0.207610000 
C        1.208267000    0.662707000   -0.080081000 
N        2.407335000   -0.025943000   -0.045827000 
C        1.195473000    2.069247000   -0.183590000 
H        2.112863000    2.622204000   -0.353088000 
C        0.005164000    2.786609000   -0.089475000 
C       -1.192123000    2.079736000    0.019814000 
H       -2.110309000    2.639316000    0.159686000 
C       -1.211463000    0.671653000   -0.040050000 
C       -0.004239000   -0.079602000   -0.044161000 
C       -6.005973000   -0.417534000   -0.037200000 
C       -6.536400000    0.838327000   -0.377310000 
C       -8.053670000    1.027670000   -0.445944000 
C       -5.629922000    1.868246000   -0.669466000 
C       -4.244912000    1.705123000   -0.599787000 
H       -3.611642000    2.535938000   -0.902664000 
C       -3.741678000    0.469146000   -0.198648000 
C       -4.633358000   -0.604499000    0.039024000 
H       -6.669030000   -1.263988000    0.155047000 
H       -6.000640000    2.844332000   -0.981552000 
C       -2.132439000   -6.397639000    1.039179000 
C       -4.263140000   -6.070788000   -0.202002000 
C       -4.146264000   -5.603507000    2.264577000 
C       -8.440474000    2.459969000   -0.820656000 
C       -8.661610000    0.704232000    0.928814000 
C       -8.634389000    0.074396000   -1.503318000 
H       -1.554195000   -6.406627000    0.102320000 
H       -2.428572000   -7.435682000    1.252284000 
H       -1.468436000   -6.070616000    1.854126000 
H       -3.738456000   -6.022902000   -1.168673000 
H       -5.206558000   -5.513570000   -0.302408000 
H       -4.520246000   -7.123416000   -0.004931000 
H       -5.084750000   -5.029666000    2.240062000 
H       -3.535769000   -5.216721000    3.095003000 
H       -4.403862000   -6.650517000    2.489011000 
H       -9.536819000    2.550458000   -0.845753000 
H       -8.064639000    2.741746000   -1.816145000 
H       -8.065277000    3.192038000   -0.089217000 
H       -9.755069000    0.832818000    0.898890000 
H       -8.260982000    1.373377000    1.705759000 
H       -8.457513000   -0.332079000    1.237610000 
H       -8.213598000    0.284694000   -2.498645000 
H       -9.727506000    0.195558000   -1.562714000 
H       -8.429670000   -0.980426000   -1.266030000 
C        3.325078000   -5.590680000   -0.749445000 
C        4.101160000   -5.749910000   -2.067418000 
C        2.067161000   -6.458935000   -0.823626000 
C        4.189654000   -6.088479000    0.420834000 
H        3.503716000   -5.399573000   -2.923116000 
H        4.348713000   -6.809895000   -2.234977000 
H        5.046288000   -5.186565000   -2.062458000 
H        1.414073000   -6.166199000   -1.660181000 
H        1.480069000   -6.415352000    0.106794000 
H        2.354305000   -7.509286000   -0.981668000 
H        3.655306000   -5.987816000    1.378099000 
H        5.135724000   -5.532604000    0.502825000 
H        4.441058000   -7.151510000    0.280178000 
C        4.620162000   -0.645406000   -0.124901000 
C        5.995281000   -0.469427000   -0.073775000 
H        6.647429000   -1.332631000   -0.224323000 
C        6.542032000    0.798296000    0.186231000 
C        8.061689000    0.975549000    0.225535000 
C        5.648789000    1.853364000    0.423218000 
H        6.031383000    2.843834000    0.668330000 
C        4.261556000    1.701545000    0.377100000 
H        3.644346000    2.560611000    0.628582000 
C        3.740642000    0.448645000    0.059246000 
C        8.649223000    0.068287000    1.318989000 
C        8.466907000    2.420310000    0.525327000 
C        8.645735000    0.580123000   -1.140788000 
H        8.244270000    0.329199000    2.308912000 
H        9.744023000    0.182385000    1.357681000 
H        8.433004000   -0.994874000    1.134940000 
H        8.090763000    3.119656000   -0.236916000 
H        9.564330000    2.500602000    0.534120000 
H        8.104586000    2.754136000    1.509673000 
H        9.740841000    0.697681000   -1.133027000 
H        8.240319000    1.215886000   -1.942860000 
H        8.425303000   -0.467339000   -1.396147000 

120 
DtBuCzB-CBH (1) S1 ICT THF scf done: -2243.490484  
B        1.621867000    6.820508000   -1.154232000 
C        2.213975000    5.527052000   -0.391401000 
B       -0.898795000    5.254730000   -0.656792000 
C        0.194532000    4.262599000    0.012114000 
H        3.195546000    5.108874000   -0.606241000 
B       -0.907580000    6.757830000    0.287909000 
H       -1.946425000    7.328333000    0.516210000 
B        0.856579000    5.121536000   -1.314174000 
B       -0.134449000    6.692051000   -1.331535000 
B        1.336861000    5.078288000    0.984559000 
B       -0.538864000    5.218908000    1.094933000 
B        1.986593000    6.784071000    0.596710000 
B        0.567408000    7.673263000   -0.003191000 
B        0.448534000    6.637008000    1.458236000 
H        0.546989000    8.879556000    0.024690000 
H       -1.198509000    4.682573000    1.948736000 
H        1.895608000    4.418098000    1.826155000 
H        2.948744000    7.263456000    1.139891000 
H        0.378937000    7.096218000    2.571492000 
H       -1.846149000    4.748938000   -1.204119000 
H        1.022521000    4.496819000   -2.332164000 
H        2.289233000    7.329782000   -2.017729000 
H       -0.642488000    7.190364000   -2.305511000 
C        2.987567000   -5.720835000   -0.883643000 
C        3.845928000   -3.362117000   -0.501398000 
H        4.861858000   -3.751349000   -0.598003000 
C        3.650455000   -2.013060000   -0.272062000 
C        2.334803000   -1.521859000   -0.166077000 
N        2.352899000   -0.146721000    0.021778000 
C        1.198670000   -2.335665000   -0.223814000 
B       -0.142446000   -1.608057000   -0.001102000 
C        1.450682000   -3.704806000   -0.464303000 
H        0.596402000   -4.374276000   -0.548691000 
C        2.735455000   -4.235116000   -0.613786000 
C       -2.594348000   -1.248916000    0.168886000 
C       -3.955715000   -1.594216000    0.273737000 
C       -4.298385000   -2.916618000    0.484953000 
H       -5.350742000   -3.193009000    0.580154000 
C       -3.291234000   -3.908477000    0.581777000 
C       -1.956350000   -3.520860000    0.436539000 
H       -1.180843000   -4.281171000    0.511226000 
C       -1.555349000   -2.184564000    0.213134000 
C       -1.225064000    0.739096000    0.023873000 
N       -2.461404000    0.122679000   -0.000289000 
C       -1.130050000    2.145291000    0.101442000 
H       -2.015374000    2.752861000    0.254718000 
C        0.102420000    2.786699000    0.006077000 
C        1.257683000    2.010627000   -0.084064000 
H        2.208709000    2.511465000   -0.228327000 
C        1.192902000    0.603976000   -0.004596000 
C       -0.057703000   -0.072833000    0.007071000 
C        5.912893000   -0.771170000    0.004299000 
C        6.519276000    0.456081000    0.323588000 
C        8.045186000    0.553331000    0.387765000 
C        5.677897000    1.543824000    0.600657000 
C        4.285086000    1.463411000    0.536176000 
H        3.705172000    2.336102000    0.827368000 
C        3.706495000    0.253946000    0.156094000 
C        4.531352000   -0.875226000   -0.066214000 
H        6.522003000   -1.659688000   -0.176004000 
H        6.107687000    2.500652000    0.896322000 
C        1.686990000   -6.520461000   -0.987352000 
C        3.826450000   -6.305457000    0.265131000 
C        3.753981000   -5.868732000   -2.208706000 
C        8.519912000    1.966203000    0.733937000 
C        8.630066000    0.165481000   -0.980357000 
C        8.567297000   -0.413400000    1.463494000 
H        1.103273000   -6.481440000   -0.054760000 
H        1.921139000   -7.577227000   -1.184957000 
H        1.049129000   -6.163982000   -1.810783000 
H        3.298092000   -6.213131000    1.226640000 
H        4.800565000   -5.803557000    0.364498000 
H        4.021105000   -7.374175000    0.083782000 
H        4.726215000   -5.354110000   -2.185037000 
H        3.173234000   -5.457697000   -3.048888000 
H        3.947086000   -6.933062000   -2.415619000 
H        9.619842000    1.988910000    0.755720000 
H        8.164212000    2.289670000    1.724170000 
H        8.188077000    2.705344000   -0.011330000 
H        9.729388000    0.226710000   -0.951980000 
H        8.271122000    0.843343000   -1.770175000 
H        8.361728000   -0.862159000   -1.268003000 
H        8.162493000   -0.156974000    2.454727000 
H        9.665954000   -0.358817000    1.519122000 
H        8.296636000   -1.457678000    1.246747000 
C       -3.706032000   -5.361129000    0.829627000 
C       -4.490530000   -5.443093000    2.149766000 
C       -2.501672000   -6.300250000    0.925434000 
C       -4.598940000   -5.832942000   -0.330217000 
H       -3.872425000   -5.110590000    2.997999000 
H       -4.800612000   -6.482567000    2.340150000 
H       -5.400272000   -4.824479000    2.130433000 
H       -1.832148000   -6.027258000    1.755633000 
H       -1.912902000   -6.313125000   -0.004819000 
H       -2.851420000   -7.327468000    1.107566000 
H       -4.058666000   -5.786960000   -1.288423000 
H       -5.510253000   -5.223702000   -0.425868000 
H       -4.912597000   -6.875635000   -0.164721000 
C       -4.706969000   -0.363749000    0.090614000 
C       -6.069593000   -0.109129000    0.033026000 
H       -6.770568000   -0.929353000    0.202680000 
C       -6.540853000    1.182241000   -0.258371000 
C       -8.047510000    1.446578000   -0.306029000 
C       -5.587431000    2.177518000   -0.519097000 
H       -5.911416000    3.182252000   -0.789599000 
C       -4.211258000    1.945416000   -0.466752000 
H       -3.544560000    2.759910000   -0.739206000 
C       -3.764704000    0.672262000   -0.117925000 
C       -8.684410000    0.551477000   -1.381830000 
C       -8.367621000    2.905688000   -0.637572000 
C       -8.656515000    1.114378000    1.066262000 
H       -8.263450000    0.768162000   -2.375834000 
H       -9.770684000    0.728166000   -1.425599000 
H       -8.530014000   -0.518017000   -1.174157000 
H       -7.952134000    3.597925000    0.110726000 
H       -9.458629000    3.048645000   -0.650769000 
H       -7.984931000    3.196579000   -1.627867000 
H       -9.742929000    1.294994000    1.051276000 
H       -8.217147000    1.743114000    1.856068000 
H       -8.497738000    0.061478000    1.343808000 

123 
DtBuCzB-CBMe (2) S0 THF scf done: -2282.825383 
C       -3.313199000    5.625701000   -0.792494000 
C       -4.058568000    3.219558000   -0.475706000 
H       -5.093257000    3.561473000   -0.560497000 
C       -3.800976000    1.868534000   -0.284976000 
C       -2.466501000    1.430294000   -0.187603000 
N       -2.422702000    0.051239000   -0.027895000 
C       -1.373767000    2.300138000   -0.221749000 
B        0.001872000    1.637786000   -0.013951000 
C       -1.688746000    3.661916000   -0.426929000 
H       -0.863226000    4.369224000   -0.494168000 
C       -2.996696000    4.142435000   -0.562513000 
C        2.471020000    1.422233000    0.131911000 
C        3.807637000    1.853254000    0.233772000 
C        4.068815000    3.193442000    0.486352000 
H        5.104667000    3.530803000    0.575316000 
C        3.008746000    4.111444000    0.630492000 
C        1.698507000    3.639602000    0.485682000 
H        0.875096000    4.344080000    0.595316000 
C        1.379345000    2.289609000    0.218457000 
C        1.219112000   -0.648895000   -0.064200000 
N        2.422617000    0.052538000   -0.089391000 
C        1.209032000   -2.047803000   -0.027351000 
H        2.134781000   -2.601535000    0.053676000 
C        0.002279000   -2.742024000   -0.078385000 
C       -1.205666000   -2.048438000   -0.129798000 
H       -2.127220000   -2.600629000   -0.258166000 
C       -1.218696000   -0.650048000   -0.058538000 
C        0.000211000    0.090843000   -0.044909000 
C       -6.011449000    0.528788000   -0.078773000 
C       -6.575288000   -0.728288000    0.171351000 
C       -8.099200000   -0.889527000    0.204926000 
C       -5.692310000   -1.795244000    0.399967000 
C       -4.302662000   -1.659166000    0.358382000 
H       -3.700772000   -2.532934000    0.592519000 
C       -3.756248000   -0.409812000    0.064952000 
C       -4.629663000    0.691932000   -0.122250000 
B       -0.919957000   -6.590054000    1.053328000 
C       -0.047684000   -5.145026000    1.290132000 
B       -0.834236000   -5.062169000   -1.373398000 
C        0.006398000   -4.248912000   -0.133473000 
C       -0.098897000   -4.400988000    2.603571000 
B        0.063816000   -6.571625000   -1.643244000 
H        0.104931000   -7.069041000   -2.736407000 
B       -1.431021000   -5.083013000    0.292941000 
B       -1.416312000   -6.575431000   -0.650972000 
B        1.408425000   -5.081148000    0.399529000 
B        0.938306000   -5.062437000   -1.306563000 
B        0.841736000   -6.588034000    1.120196000 
B        0.007675000   -7.518539000   -0.139989000 
B        1.465193000   -6.574705000   -0.542309000 
H        0.007323000   -8.720054000   -0.116932000 
H        1.570754000   -4.386201000   -2.066178000 
H        2.310906000   -4.459415000    0.871346000 
H        1.418375000   -6.985748000    2.092297000 
H        2.526388000   -7.067691000   -0.812949000 
H       -1.409449000   -4.386989000   -2.177823000 
H       -2.365090000   -4.461479000    0.698082000 
H       -1.567820000   -6.988364000    1.979229000 
H       -2.453725000   -7.068856000   -1.001153000 
H       -0.998711000   -4.685718000    3.162856000 
H       -0.123450000   -3.315638000    2.435894000 
H        0.784428000   -4.638987000    3.208989000 
H       -6.649609000    1.402664000   -0.231403000 
H       -6.086780000   -2.785258000    0.630457000 
C       -2.048445000    6.485547000   -0.852322000 
C       -4.192431000    6.143096000    0.357467000 
C       -4.066165000    5.782657000   -2.123432000 
C       -8.520558000   -2.332055000    0.494380000 
C       -8.680239000   -0.480311000   -1.158024000 
C       -8.683115000    0.014449000    1.302410000 
H       -1.474811000    6.439808000    0.086371000 
H       -2.325582000    7.537628000   -1.019138000 
H       -1.384278000    6.183937000   -1.676928000 
H       -3.674358000    6.045432000    1.324256000 
H       -5.144096000    5.595032000    0.428022000 
H       -4.432910000    7.207480000    0.205262000 
H       -5.011405000    5.219208000   -2.129688000 
H       -3.454803000    5.424902000   -2.966511000 
H       -4.308904000    6.842241000   -2.303182000 
H       -9.619063000   -2.401343000    0.501907000 
H       -8.161124000   -2.676449000    1.476358000 
H       -8.149911000   -3.029828000   -0.272305000 
H       -9.777074000   -0.584719000   -1.153110000 
H       -8.280768000   -1.115702000   -1.963760000 
H       -8.446069000    0.565900000   -1.406239000 
H       -8.284023000   -0.258400000    2.291779000 
H       -9.779719000   -0.086468000    1.337251000 
H       -8.452100000    1.075828000    1.126431000 
C        3.329864000    5.581621000    0.928475000 
C        4.109185000    5.672455000    2.250412000 
C        2.066752000    6.436298000    1.057040000 
C        4.186038000    6.156378000   -0.211609000 
H        3.514439000    5.272701000    3.086518000 
H        4.355738000    6.721889000    2.478115000 
H        5.054287000    5.110160000    2.210134000 
H        1.418352000    6.091194000    1.877165000 
H        1.475305000    6.439682000    0.128383000 
H        2.347329000    7.478382000    1.273466000 
H        3.648428000    6.106939000   -1.171352000 
H        5.135445000    5.612422000   -0.328838000 
H        4.430467000    7.211879000   -0.011363000 
C        4.631657000    0.683864000    0.004833000 
C        6.012198000    0.519268000   -0.067450000 
H        6.655923000    1.382836000    0.117368000 
C        6.567629000   -0.725502000   -0.388390000 
C        8.090314000   -0.888169000   -0.455954000 
C        5.678040000   -1.777613000   -0.657747000 
H        6.066135000   -2.754824000   -0.946358000 
C        4.289627000   -1.640593000   -0.588478000 
H        3.679475000   -2.497638000   -0.862226000 
C        3.753058000   -0.406020000   -0.222918000 
C        8.656571000    0.062274000   -1.523081000 
C        8.502736000   -2.317265000   -0.816225000 
C        8.697078000   -0.540569000    0.912835000 
H        8.238793000   -0.166200000   -2.515943000 
H        9.752137000   -0.038759000   -1.582336000 
H        8.431014000    1.115204000   -1.296474000 
H        8.142217000   -3.047803000   -0.075635000 
H        9.600779000   -2.388495000   -0.844502000 
H        8.126767000   -2.616662000   -1.806669000 
H        9.793384000   -0.646369000    0.883144000 
H        8.311030000   -1.210461000    1.696936000 
H        8.470061000    0.493958000    1.211399000 

123 
DtBuCzB-CBMe (2) S1 SRCT THF scf done: -2282.721364  
C       -3.328853000    5.646370000   -0.759868000 
C       -4.076762000    3.238939000   -0.493329000 
H       -5.111256000    3.577903000   -0.583005000 
C       -3.806209000    1.882626000   -0.313094000 
C       -2.471878000    1.455653000   -0.205294000 
N       -2.420937000    0.071601000   -0.044760000 
C       -1.370712000    2.326759000   -0.210748000 
B        0.004888000    1.660422000   -0.002522000 
C       -1.696728000    3.689324000   -0.401983000 
H       -0.878001000    4.405774000   -0.442617000 
C       -3.012270000    4.161147000   -0.550672000 
C        2.483180000    1.441285000    0.157960000 
C        3.821861000    1.856075000    0.261477000 
C        4.100751000    3.199602000    0.511281000 
H        5.137849000    3.531052000    0.599163000 
C        3.040351000    4.119656000    0.640741000 
C        1.719900000    3.661394000    0.489847000 
H        0.905535000    4.377824000    0.583898000 
C        1.384958000    2.312673000    0.229371000 
C        1.209934000   -0.628911000   -0.048013000 
N        2.422191000    0.068775000   -0.074217000 
C        1.202655000   -2.026499000    0.011943000 
H        2.132829000   -2.570745000    0.126991000 
C        0.001842000   -2.745861000   -0.067570000 
C       -1.198088000   -2.024783000   -0.157977000 
H       -2.122495000   -2.566409000   -0.321967000 
C       -1.209008000   -0.627662000   -0.067283000 
C        0.001035000    0.129751000   -0.037135000 
C       -6.002563000    0.518952000   -0.117010000 
C       -6.553728000   -0.745479000    0.147887000 
C       -8.074177000   -0.921924000    0.168792000 
C       -5.663042000   -1.801146000    0.406829000 
C       -4.276646000   -1.647140000    0.373671000 
H       -3.662409000   -2.503110000    0.641894000 
C       -3.742695000   -0.396459000    0.051818000 
C       -4.625198000    0.700789000   -0.152765000 
B       -0.937291000   -6.593277000    1.074323000 
C       -0.062587000   -5.164359000    1.330708000 
B       -0.831699000   -5.059688000   -1.355586000 
C        0.004653000   -4.235130000   -0.125380000 
C       -0.118661000   -4.412271000    2.636453000 
B        0.062073000   -6.572861000   -1.617836000 
H        0.107422000   -7.071334000   -2.710635000 
B       -1.426038000   -5.072128000    0.315479000 
B       -1.423854000   -6.566206000   -0.633538000 
B        1.386298000   -5.079164000    0.437013000 
B        0.939480000   -5.066076000   -1.278963000 
B        0.823473000   -6.596635000    1.151267000 
B       -0.005831000   -7.520128000   -0.117191000 
B        1.456942000   -6.575225000   -0.508439000 
H       -0.009945000   -8.721897000   -0.098789000 
H        1.585463000   -4.396215000   -2.034041000 
H        2.292684000   -4.463697000    0.912345000 
H        1.402455000   -7.000181000    2.119961000 
H        2.518890000   -7.071062000   -0.771934000 
H       -1.407038000   -4.387664000   -2.163562000 
H       -2.362647000   -4.447069000    0.712821000 
H       -1.600089000   -6.993487000    1.989201000 
H       -2.461538000   -7.055372000   -0.989697000 
H       -1.027299000   -4.680514000    3.189870000 
H       -0.130059000   -3.327924000    2.456301000 
H        0.756982000   -4.651752000    3.252610000 
H       -6.652926000    1.380642000   -0.285495000 
H       -6.049531000   -2.788596000    0.659061000 
C       -2.068440000    6.514261000   -0.792881000 
C       -4.223482000    6.141896000    0.388649000 
C       -4.068961000    5.821674000   -2.096399000 
C       -8.485172000   -2.363775000    0.475431000 
C       -8.643058000   -0.538167000   -1.207401000 
C       -8.677936000   -0.005811000    1.246103000 
H       -1.504502000    6.457305000    0.150889000 
H       -2.350517000    7.567070000   -0.946747000 
H       -1.393864000    6.228563000   -1.614517000 
H       -3.716846000    6.027808000    1.359638000 
H       -5.174935000    5.591544000    0.437519000 
H       -4.462223000    7.208870000    0.251547000 
H       -5.012978000    5.257119000   -2.120940000 
H       -3.448046000    5.477935000   -2.938281000 
H       -4.310337000    6.884066000   -2.261609000 
H       -9.582901000   -2.443065000    0.469933000 
H       -8.135605000   -2.689208000    1.467303000 
H       -8.098273000   -3.069606000   -0.275603000 
H       -9.738748000   -0.653340000   -1.211106000 
H       -8.229506000   -1.182410000   -1.998733000 
H       -8.416507000    0.506244000   -1.469265000 
H       -8.286807000   -0.259109000    2.243703000 
H       -9.773547000   -0.118997000    1.270198000 
H       -8.457192000    1.055137000    1.055741000 
C        3.366636000    5.589852000    0.927187000 
C        4.139320000    5.686358000    2.253341000 
C        2.110409000    6.456897000    1.040887000 
C        4.234899000    6.148688000   -0.212531000 
H        3.537376000    5.296349000    3.088845000 
H        4.388645000    6.736891000    2.473451000 
H        5.081475000    5.119012000    2.222734000 
H        1.454403000    6.124610000    1.860051000 
H        1.524266000    6.456884000    0.109036000 
H        2.399718000    7.498212000    1.249652000 
H        3.704055000    6.092122000   -1.175586000 
H        5.182571000    5.599557000   -0.316854000 
H        4.481154000    7.205358000   -0.020100000 
C        4.630899000    0.680915000    0.016941000 
C        6.005411000    0.492572000   -0.064121000 
H        6.667214000    1.337999000    0.138663000 
C        6.539551000   -0.757388000   -0.419721000 
C        8.057550000   -0.940474000   -0.492908000 
C        5.635258000   -1.790267000   -0.721152000 
H        6.008402000   -2.761210000   -1.046762000 
C        4.251383000   -1.630543000   -0.642861000 
H        3.620258000   -2.460617000   -0.952546000 
C        3.737246000   -0.398587000   -0.229492000 
C        8.637633000    0.034598000   -1.530884000 
C        8.450141000   -2.363738000   -0.895484000 
C        8.666847000   -0.641597000    0.887030000 
H        8.216935000   -0.157065000   -2.530155000 
H        9.731300000   -0.083202000   -1.592469000 
H        8.429876000    1.083625000   -1.272100000 
H        8.078413000   -3.110956000   -0.177542000 
H        9.547047000   -2.449016000   -0.924346000 
H        8.072134000   -2.627661000   -1.895124000 
H        9.761367000   -0.762625000    0.853024000 
H        8.271137000   -1.329321000    1.650455000 
H        8.455034000    0.386752000    1.216078000 

123 
DtBuCzB-CBMe (2) S1 HLCT THF scf done: -2282.731013 
B        1.009261000    6.823998000    1.082391000 
C        0.138834000    5.579191000    1.657025000 
B        0.855426000    5.053898000   -1.316570000 
C        0.013896000    4.176534000   -0.234879000 
C        0.216487000    5.012372000    3.042664000 
B       -0.047290000    6.557552000   -1.608541000 
H       -0.109352000    7.020820000   -2.720684000 
B        1.274348000    5.097521000    0.482544000 
B        1.443811000    6.559558000   -0.613217000 
B       -1.137014000    5.118901000    0.627525000 
B       -0.936418000    5.071049000   -1.208158000 
B       -0.769720000    6.841019000    1.189189000 
B        0.047278000    7.603954000   -0.193226000 
B       -1.408461000    6.585781000   -0.442098000 
H        0.051187000    8.804302000   -0.314593000 
H       -1.688706000    4.470588000   -1.932935000 
H       -2.067511000    4.539668000    1.129579000 
H       -1.425754000    7.393024000    2.035337000 
H       -2.485188000    7.053526000   -0.717644000 
H        1.504712000    4.443036000   -2.126459000 
H        2.246152000    4.499067000    0.872795000 
H        1.771876000    7.362337000    1.843738000 
H        2.488017000    7.007833000   -1.016554000 
H        1.140319000    5.330239000    3.548935000 
H        0.211628000    3.910689000    3.022578000 
H       -0.641516000    5.335925000    3.650758000 
C        3.297435000   -5.714105000   -0.672759000 
C        4.055322000   -3.304461000   -0.466580000 
H        5.088105000   -3.650348000   -0.549466000 
C        3.791081000   -1.942516000   -0.320967000 
C        2.459423000   -1.507949000   -0.222254000 
N        2.414757000   -0.118529000   -0.098050000 
C        1.354884000   -2.373185000   -0.203912000 
B       -0.017381000   -1.696747000   -0.011767000 
C        1.674487000   -3.741505000   -0.360404000 
H        0.851598000   -4.453948000   -0.382853000 
C        2.987554000   -4.222700000   -0.498831000 
C       -2.494119000   -1.461117000    0.141314000 
C       -3.834517000   -1.864559000    0.254581000 
C       -4.120520000   -3.199218000    0.542416000 
H       -5.159319000   -3.523000000    0.638451000 
C       -3.065705000   -4.119971000    0.699859000 
C       -1.742764000   -3.673214000    0.537371000 
H       -0.931370000   -4.389673000    0.653920000 
C       -1.400739000   -2.334501000    0.238532000 
C       -1.210708000    0.597128000   -0.118182000 
N       -2.425446000   -0.094606000   -0.128871000 
C       -1.197711000    1.996361000   -0.090100000 
H       -2.125670000    2.546968000    0.013499000 
C        0.005565000    2.708664000   -0.188023000 
C        1.201533000    1.980073000   -0.264017000 
H        2.127354000    2.513392000   -0.446796000 
C        1.206621000    0.584646000   -0.137063000 
C       -0.006041000   -0.165095000   -0.087072000 
C        5.993030000   -0.582940000   -0.164331000 
C        6.550673000    0.685349000    0.065089000 
C        8.072017000    0.855227000    0.077807000 
C        5.665494000    1.751528000    0.296383000 
C        4.278560000    1.602309000    0.269756000 
H        3.667795000    2.467850000    0.514527000 
C        3.738158000    0.345879000   -0.016592000 
C        4.615263000   -0.760604000   -0.192993000 
H        6.639630000   -1.451492000   -0.310588000 
H        6.057125000    2.743843000    0.519914000 
C        2.033561000   -6.577572000   -0.675499000 
C        4.197423000   -6.185350000    0.481531000 
C        4.026818000   -5.925666000   -2.009800000 
C        8.490483000    2.302478000    0.346687000 
C        8.635693000    0.434668000   -1.289685000 
C        8.674779000   -0.035454000    1.176670000 
H        1.476696000   -6.493881000    0.270450000 
H        2.309657000   -7.635400000   -0.804293000 
H        1.354693000   -6.309840000   -1.499583000 
H        3.698590000   -6.043358000    1.452765000 
H        5.151581000   -5.638328000    0.510638000 
H        4.430910000   -7.256613000    0.370540000 
H        4.972329000   -5.364909000   -2.055411000 
H        3.401504000   -5.599095000   -2.855099000 
H        4.263545000   -6.992594000   -2.151610000 
H        9.588529000    2.377333000    0.337265000 
H        8.144502000    2.654739000    1.330629000 
H        8.105513000    2.990710000   -0.421442000 
H        9.731950000    0.544625000   -1.300160000 
H        8.222035000    1.059737000   -2.096040000 
H        8.403545000   -0.614803000   -1.524979000 
H        8.286544000    0.243978000    2.168305000 
H        9.771036000    0.072944000    1.196020000 
H        8.448824000   -1.099946000    1.014437000 
C       -3.400067000   -5.579324000    1.030335000 
C       -4.167200000   -5.632133000    2.362033000 
C       -2.148692000   -6.450424000    1.164625000 
C       -4.275639000   -6.166916000   -0.088906000 
H       -3.559622000   -5.220031000    3.182564000 
H       -4.422445000   -6.673832000    2.615398000 
H       -5.105638000   -5.059452000    2.318818000 
H       -1.487657000   -6.098346000    1.971322000 
H       -1.566576000   -6.480393000    0.230776000 
H       -2.442547000   -7.483839000    1.404384000 
H       -3.748975000   -6.140137000   -1.055415000 
H       -5.220708000   -5.615919000   -0.206046000 
H       -4.527176000   -7.216357000    0.134338000 
C       -4.636538000   -0.692288000   -0.024378000 
C       -6.009205000   -0.497078000   -0.113475000 
H       -6.676919000   -1.332260000    0.111231000 
C       -6.535594000    0.745439000   -0.504853000 
C       -8.052434000    0.934754000   -0.586040000 
C       -5.625199000    1.764219000   -0.833296000 
H       -5.992432000    2.727585000   -1.186838000 
C       -4.242655000    1.598146000   -0.747990000 
H       -3.604652000    2.414425000   -1.080250000 
C       -3.736628000    0.375227000   -0.299245000 
C       -8.636424000   -0.065887000   -1.597060000 
C       -8.436572000    2.348057000   -1.029838000 
C       -8.665833000    0.679391000    0.800753000 
H       -8.212103000    0.093967000   -2.600274000 
H       -9.729365000    0.055756000   -1.664897000 
H       -8.435032000   -1.108365000   -1.308581000 
H       -8.062014000    3.113452000   -0.332851000 
H       -9.532885000    2.439372000   -1.063423000 
H       -8.055535000    2.581214000   -2.035940000 
H       -9.759746000    0.805061000    0.762194000 
H       -8.267078000    1.386071000    1.544896000 
H       -8.459786000   -0.339844000    1.160338000 

123 
DtBuCzB-CBMe (2) S1 ICT THF scf done: -2282.726206  
B        1.374916000    6.874286000   -0.980229000 
C        2.152861000    5.587895000   -0.378492000 
B       -0.989688000    5.139328000   -0.400194000 
C        0.227970000    4.178382000    0.116809000 
C        3.491984000    5.101914000   -0.830203000 
B       -1.013972000    6.578363000    0.639818000 
H       -2.060259000    7.070723000    0.983657000 
B        0.703613000    5.154661000   -1.193504000 
B       -0.372535000    6.654979000   -1.035329000 
B        1.364995000    4.996945000    1.054675000 
B       -0.500704000    5.018233000    1.307982000 
B        1.882564000    6.742926000    0.725434000 
B        0.379640000    7.594066000    0.299576000 
B        0.435601000    6.461392000    1.694016000 
H        0.304527000    8.793908000    0.406567000 
H       -1.069429000    4.386558000    2.160675000 
H        2.042527000    4.326094000    1.794804000 
H        2.856302000    7.248139000    1.224515000 
H        0.444766000    6.849241000    2.835601000 
H       -1.945955000    4.611986000   -0.904511000 
H        0.838393000    4.608746000   -2.261374000 
H        1.937130000    7.481447000   -1.855916000 
H       -0.973436000    7.181957000   -1.937795000 
H        3.771144000    5.563624000   -1.788265000 
H        3.509270000    4.015122000   -0.987066000 
H        4.272561000    5.344165000   -0.093833000 
C        2.794174000   -5.916276000   -0.807848000 
C        3.727239000   -3.582474000   -0.482209000 
H        4.732108000   -4.000016000   -0.577309000 
C        3.563716000   -2.213160000   -0.272067000 
C        2.267265000   -1.685765000   -0.158148000 
N        2.324911000   -0.304426000    0.032876000 
C        1.101421000   -2.466143000   -0.186360000 
B       -0.218297000   -1.699275000    0.032398000 
C        1.319765000   -3.845414000   -0.407441000 
H        0.446452000   -4.492640000   -0.467810000 
C        2.594526000   -4.415964000   -0.563360000 
C       -2.671828000   -1.287283000    0.186120000 
C       -4.039330000   -1.594648000    0.274035000 
C       -4.425891000   -2.916522000    0.495801000 
H       -5.486586000   -3.166196000    0.571641000 
C       -3.443623000   -3.919820000    0.613056000 
C       -2.089927000   -3.565654000    0.477997000 
H       -1.334909000   -4.345358000    0.563241000 
C       -1.647111000   -2.243390000    0.245675000 
C       -1.237153000    0.679639000    0.031729000 
N       -2.499763000    0.081673000   -0.017404000 
C       -1.120556000    2.071132000    0.127533000 
H       -2.005792000    2.683681000    0.253937000 
C        0.133047000    2.695387000    0.069278000 
C        1.272263000    1.884377000   -0.036464000 
H        2.236449000    2.355260000   -0.189607000 
C        1.172679000    0.487912000    0.022871000 
C       -0.092674000   -0.170886000    0.031262000 
C        5.859236000   -1.030565000   -0.040506000 
C        6.507689000    0.180184000    0.252324000 
C        8.037300000    0.235382000    0.279730000 
C        5.702327000    1.297078000    0.531102000 
C        4.308395000    1.253103000    0.491376000 
H        3.761677000    2.149048000    0.775088000 
C        3.678460000    0.055608000    0.142331000 
C        4.472348000   -1.103458000   -0.083600000 
H        6.440690000   -1.936897000   -0.225813000 
H        6.164787000    2.245595000    0.804003000 
C        1.469737000   -6.682006000   -0.857712000 
C        3.647595000   -6.508024000    0.326145000 
C        3.516312000   -6.117353000   -2.150427000 
C        8.559943000    1.632875000    0.620031000 
C        8.578916000   -0.160061000   -1.104074000 
C        8.563618000   -0.749343000    1.336820000 
H        0.913212000   -6.602430000    0.088792000 
H        1.667531000   -7.750087000   -1.036305000 
H        0.819114000   -6.325263000   -1.670781000 
H        3.153070000   -6.375912000    1.300970000 
H        4.639478000   -6.035671000    0.385729000 
H        3.801762000   -7.587165000    0.164503000 
H        4.501177000   -5.627096000   -2.164846000 
H        2.923629000   -5.704979000   -2.981613000 
H        3.674274000   -7.190941000   -2.342629000 
H        9.660556000    1.626038000    0.618922000 
H        8.233357000    1.962427000    1.618362000 
H        8.233181000    2.383877000   -0.115571000 
H        9.680358000   -0.131751000   -1.104545000 
H        8.219155000    0.531995000   -1.881032000 
H        8.271342000   -1.176833000   -1.390807000 
H        8.189427000   -0.489552000    2.339136000 
H        9.664712000   -0.724013000    1.366064000 
H        8.260531000   -1.785037000    1.122363000 
C       -3.888001000   -5.364335000    0.871178000 
C       -4.667372000   -5.423518000    2.195483000 
C       -2.705852000   -6.331718000    0.968545000 
C       -4.795968000   -5.830758000   -0.278881000 
H       -4.037334000   -5.097615000    3.037558000 
H       -5.001240000   -6.454226000    2.397110000 
H       -5.560330000   -4.781068000    2.175993000 
H       -2.026855000   -6.068926000    1.794130000 
H       -2.120253000   -6.360246000    0.036831000 
H       -3.077500000   -7.350645000    1.156819000 
H       -4.261196000   -5.797064000   -1.240711000 
H       -5.696568000   -5.205873000   -0.373283000 
H       -5.126477000   -6.868013000   -0.107698000 
C       -4.749882000   -0.353845000    0.048644000 
C       -6.103524000   -0.052818000   -0.036770000 
H       -6.833150000   -0.845703000    0.144454000 
C       -6.533114000    1.242791000   -0.369877000 
C       -8.031027000    1.548317000   -0.448290000 
C       -5.547037000    2.205430000   -0.644808000 
H       -5.838941000    3.209310000   -0.952936000 
C       -4.181353000    1.932869000   -0.561730000 
H       -3.481915000    2.714291000   -0.851422000 
C       -3.771063000    0.655552000   -0.170463000 
C       -8.679744000    0.643552000   -1.508976000 
C       -8.305671000    3.005945000   -0.824894000 
C       -8.672565000    1.273278000    0.921909000 
H       -8.236860000    0.819184000   -2.501472000 
H       -9.760070000    0.849433000   -1.575518000 
H       -8.558582000   -0.423653000   -1.270366000 
H       -7.880802000    3.707038000   -0.090135000 
H       -9.391881000    3.180230000   -0.858703000 
H       -7.900486000    3.257958000   -1.816915000 
H       -9.753791000    1.481841000    0.884802000 
H       -8.228296000    1.911824000    1.701034000 
H       -8.545592000    0.225473000    1.232685000 

132 
DtBuCzB-CBTMS (4) S0 THF scf done: -2651.816831  
C       -3.548634000    5.862170000   -0.587117000 
C       -4.213099000    3.416072000   -0.439516000 
H       -5.259183000    3.728806000   -0.489521000 
C       -3.910054000    2.063752000   -0.352314000 
C       -2.561162000    1.663761000   -0.299800000 
N       -2.471095000    0.278986000   -0.245544000 
C       -1.497557000    2.569446000   -0.276105000 
B       -0.099511000    1.938906000   -0.126701000 
C       -1.858404000    3.931507000   -0.376518000 
H       -1.056765000    4.668605000   -0.396543000 
C       -3.182549000    4.377331000   -0.466706000 
C        2.376157000    1.794070000   -0.011196000 
C        3.698780000    2.258704000    0.119837000 
C        3.918388000    3.582098000    0.478422000 
H        4.943533000    3.944124000    0.590040000 
C        2.830479000    4.450664000    0.700096000 
C        1.535048000    3.949472000    0.523079000 
H        0.689723000    4.615069000    0.692818000 
C        1.257797000    2.615569000    0.149714000 
C        1.190694000   -0.295656000   -0.361650000 
N        2.370297000    0.445656000   -0.341775000 
C        1.226438000   -1.693263000   -0.433899000 
H        2.170648000   -2.220229000   -0.412140000 
C        0.042222000   -2.420313000   -0.524111000 
C       -1.186940000   -1.764212000   -0.518809000 
H       -2.091682000   -2.337731000   -0.671742000 
C       -1.245274000   -0.377640000   -0.340923000 
C       -0.050956000    0.400086000   -0.276993000 
C       -6.073541000    0.640122000   -0.225554000 
C       -6.593524000   -0.649888000   -0.064210000 
C       -8.111015000   -0.863229000   -0.028319000 
C       -5.673922000   -1.701294000    0.075215000 
C       -4.289930000   -1.517099000    0.029832000 
H       -3.657489000   -2.385750000    0.192312000 
C       -3.787659000   -0.231778000   -0.174660000 
C       -4.698316000    0.851469000   -0.270519000 
B       -0.605491000   -6.369346000    0.442554000 
C        0.276173000   -4.915383000    0.658532000 
B       -0.949541000   -4.657747000   -1.825794000 
C        0.077356000   -3.921691000   -0.677497000 
Si       0.530535000   -4.212003000    2.469425000 
B       -0.093043000   -6.115054000   -2.367128000 
H       -0.233550000   -6.521868000   -3.489679000 
B       -1.257530000   -4.819184000   -0.084774000 
B       -1.383373000   -6.233750000   -1.143204000 
B        1.558316000   -4.750562000   -0.465061000 
B        0.805161000   -4.613340000   -2.060742000 
B        1.139468000   -6.320221000    0.217053000 
B        0.119487000   -7.176741000   -0.960045000 
B        1.474440000   -6.165281000   -1.521167000 
H        0.139647000   -8.376396000   -1.034810000 
H        1.290216000   -3.856676000   -2.852794000 
H        2.538668000   -4.156462000   -0.139689000 
H        1.884152000   -6.791627000    1.030432000 
H        2.482226000   -6.606709000   -2.003651000 
H       -1.660776000   -3.940818000   -2.469066000 
H       -2.134136000   -4.248814000    0.491171000 
H       -1.092492000   -6.883589000    1.406708000 
H       -2.459148000   -6.725529000   -1.353327000 
C        0.114059000   -5.612462000    3.643893000 
C       -0.598631000   -2.755730000    2.807158000 
C        2.327782000   -3.722785000    2.674463000 
H       -6.741307000    1.501425000   -0.306099000 
H       -6.033603000   -2.718095000    0.235173000 
C       -2.312803000    6.765235000   -0.590169000 
C       -4.436868000    6.266625000    0.600430000 
C       -4.314563000    6.089699000   -1.900423000 
C       -8.482349000   -2.335286000    0.165000000 
C       -8.719458000   -0.380994000   -1.354979000 
C       -8.712159000   -0.056328000    1.133607000 
H       -1.731046000    6.670474000    0.339836000 
H       -2.625143000    7.816981000   -0.678682000 
H       -1.645150000    6.546404000   -1.437772000 
H       -3.910372000    6.115880000    1.555776000 
H       -5.370331000    5.684827000    0.634253000 
H       -4.711828000    7.330977000    0.526698000 
H       -5.241775000    5.498508000   -1.943237000 
H       -3.697545000    5.812412000   -2.769291000 
H       -4.591369000    7.151211000   -2.003115000 
H       -9.577896000   -2.441122000    0.178669000 
H       -8.099951000   -2.734177000    1.117251000 
H       -8.098962000   -2.966258000   -0.651651000 
H       -9.812313000   -0.521053000   -1.348043000 
H       -8.308546000   -0.946543000   -2.205753000 
H       -8.521131000    0.686772000   -1.532674000 
H       -8.293696000   -0.382790000    2.098435000 
H       -9.804446000   -0.195782000    1.170816000 
H       -8.517996000    1.021751000    1.029131000 
C        3.106264000    5.901751000    1.114460000 
C        3.889931000    5.911408000    2.436923000 
C        1.817183000    6.702037000    1.315344000 
C        3.937108000    6.593787000    0.021823000 
H        3.314396000    5.424379000    3.239510000 
H        4.101565000    6.946702000    2.748883000 
H        4.853762000    5.387784000    2.347849000 
H        1.184537000    6.271214000    2.106710000 
H        1.220924000    6.761213000    0.391647000 
H        2.065471000    7.731810000    1.614423000 
H        3.396319000    6.603814000   -0.937340000 
H        4.903048000    6.092365000   -0.141121000 
H        4.148276000    7.637320000    0.305366000 
C        4.558458000    1.138955000   -0.205853000 
C        5.943034000    1.025566000   -0.297170000 
H        6.560257000    1.891476000   -0.044712000 
C        6.535590000   -0.170132000   -0.721797000 
C        8.062256000   -0.278117000   -0.807028000 
C        5.678211000   -1.224651000   -1.073673000 
H        6.095346000   -2.161262000   -1.444603000 
C        4.286576000   -1.138905000   -0.987200000 
H        3.702003000   -1.988595000   -1.331081000 
C        3.713567000    0.043222000   -0.517938000 
C        8.594776000    0.783410000   -1.782844000 
C        8.516878000   -1.654526000   -1.298057000 
C        8.663435000   -0.039025000    0.587257000 
H        8.179607000    0.635001000   -2.791859000 
H        9.692573000    0.721413000   -1.853054000 
H        8.339314000    1.803772000   -1.459684000 
H        8.184585000   -2.460759000   -0.626006000 
H        9.616402000   -1.688045000   -1.336973000 
H        8.143582000   -1.874032000   -2.310224000 
H        9.762425000   -0.106654000    0.546813000 
H        8.301870000   -0.790193000    1.306719000 
H        8.404559000    0.955888000    0.979796000 
H        0.694403000   -6.522363000    3.431512000 
H       -0.955638000   -5.866449000    3.618400000 
H        0.359916000   -5.282521000    4.666519000 
H       -0.506783000   -2.511956000    3.878511000 
H       -1.654754000   -2.989701000    2.606985000 
H       -0.321822000   -1.861294000    2.231618000 
H        2.601798000   -2.857153000    2.053751000 
H        3.008542000   -4.554316000    2.438085000 
H        2.488885000   -3.443523000    3.728427000 

132 
DtBuCzB-CBTMS (4) S1 SRCT THF scf done: -2651.712447 
C       -3.487756000    5.922788000   -0.561163000 
C       -4.181505000    3.486815000   -0.457132000 
H       -5.223916000    3.807669000   -0.515821000 
C       -3.879285000    2.127086000   -0.376491000 
C       -2.535304000    1.723901000   -0.308392000 
N       -2.452733000    0.332698000   -0.250349000 
C       -1.453085000    2.617236000   -0.256715000 
B       -0.062430000    1.968959000   -0.103454000 
C       -1.810937000    3.982726000   -0.348060000 
H       -1.008428000    4.718375000   -0.342247000 
C       -3.137676000    4.434011000   -0.455468000 
C        2.420495000    1.791184000    0.028986000 
C        3.750089000    2.225672000    0.158434000 
C        4.002690000    3.554109000    0.502374000 
H        5.033259000    3.899739000    0.609278000 
C        2.924017000    4.439712000    0.700576000 
C        1.612764000    3.965330000    0.522985000 
H        0.783739000    4.655091000    0.672139000 
C        1.304239000    2.631225000    0.167709000 
C        1.190788000   -0.284584000   -0.324345000 
N        2.387489000    0.437221000   -0.302560000 
C        1.212875000   -1.684296000   -0.378788000 
H        2.155585000   -2.215112000   -0.323585000 
C        0.028800000   -2.419235000   -0.505181000 
C       -1.185986000   -1.720950000   -0.533492000 
H       -2.100161000   -2.269209000   -0.730234000 
C       -1.226325000   -0.335111000   -0.332336000 
C       -0.033192000    0.443428000   -0.249973000 
C       -6.043368000    0.703935000   -0.264053000 
C       -6.564654000   -0.588275000   -0.087698000 
C       -8.080774000   -0.799104000   -0.068897000 
C       -5.649127000   -1.640410000    0.085276000 
C       -4.266705000   -1.453622000    0.052420000 
H       -3.631500000   -2.313265000    0.250945000 
C       -3.762887000   -0.170912000   -0.179723000 
C       -4.670636000    0.918680000   -0.297071000 
B       -0.714398000   -6.381140000    0.359274000 
C        0.168646000   -4.952087000    0.661565000 
B       -0.916634000   -4.615173000   -1.890577000 
C        0.052767000   -3.904031000   -0.681231000 
Si       0.324780000   -4.285104000    2.493598000 
B       -0.047783000   -6.072985000   -2.413582000 
H       -0.131926000   -6.456085000   -3.550182000 
B       -1.311876000   -4.804865000   -0.167798000 
B       -1.404181000   -6.196751000   -1.263034000 
B        1.502839000   -4.759821000   -0.392512000 
B        0.847463000   -4.588504000   -2.030127000 
B        1.040230000   -6.346226000    0.229358000 
B        0.076694000   -7.164841000   -1.020585000 
B        1.470444000   -6.154101000   -1.484803000 
H        0.088080000   -8.362755000   -1.121948000 
H        1.387420000   -3.823533000   -2.778297000 
H        2.471394000   -4.181638000   -0.005578000 
H        1.741942000   -6.843606000    1.065234000 
H        2.499205000   -6.597245000   -1.919498000 
H       -1.588992000   -3.878132000   -2.553969000 
H       -2.215947000   -4.237700000    0.368445000 
H       -1.264367000   -6.909464000    1.281746000 
H       -2.472668000   -6.670968000   -1.540658000 
C       -0.055907000   -5.734649000    3.620151000 
C       -0.896272000   -2.901866000    2.820008000 
C        2.082794000   -3.701935000    2.778592000 
H       -6.713851000    1.560817000   -0.364215000 
H       -6.011815000   -2.652092000    0.266856000 
C       -2.247221000    6.819122000   -0.533538000 
C       -4.392562000    6.318316000    0.617596000 
C       -4.232215000    6.172798000   -1.883433000 
C       -8.458278000   -2.265891000    0.150002000 
C       -8.666633000   -0.343244000   -1.415725000 
C       -8.697542000    0.034840000    1.066173000 
H       -1.680184000    6.708804000    0.403640000 
H       -2.553200000    7.873522000   -0.613162000 
H       -1.567992000    6.607133000   -1.373447000 
H       -3.883407000    6.148420000    1.579056000 
H       -5.331877000    5.745548000    0.627112000 
H       -4.654450000    7.386787000    0.554316000 
H       -5.164027000    5.591207000   -1.947165000 
H       -3.604481000    5.900067000   -2.746010000 
H       -4.496063000    7.238634000   -1.976567000 
H       -9.554088000   -2.368678000    0.148681000 
H       -8.092076000   -2.644910000    1.116563000 
H       -8.063983000   -2.914825000   -0.647046000 
H       -9.759675000   -0.481394000   -1.421044000 
H       -8.244652000   -0.928222000   -2.247598000 
H       -8.463504000    0.720015000   -1.613181000 
H       -8.293927000   -0.270321000    2.044082000 
H       -9.790101000   -0.104829000    1.089190000 
H       -8.502618000    1.110393000    0.940584000 
C        3.220905000    5.893317000    1.087077000 
C        4.008746000    5.915360000    2.407507000 
C        1.947040000    6.720549000    1.276538000 
C        4.061128000    6.550822000   -0.020496000 
H        3.428240000    5.451308000    3.220013000 
H        4.234207000    6.953745000    2.699338000 
H        4.964777000    5.376993000    2.325812000 
H        1.308546000    6.314414000    2.076030000 
H        1.349697000    6.774671000    0.353431000 
H        2.215398000    7.750483000    1.557449000 
H        3.519119000    6.549258000   -0.978975000 
H        5.019161000    6.032044000   -0.173948000 
H        4.286340000    7.596964000    0.242516000 
C        4.582946000    1.088987000   -0.171222000 
C        5.961329000    0.938004000   -0.267186000 
H        6.604262000    1.781827000   -0.005294000 
C        6.522485000   -0.270711000   -0.711265000 
C        8.044095000   -0.414092000   -0.798342000 
C        5.640645000   -1.299844000   -1.083792000 
H        6.034465000   -2.236698000   -1.477779000 
C        4.253610000   -1.177385000   -0.992921000 
H        3.642341000   -1.998466000   -1.361199000 
C        3.712456000    0.010252000   -0.492952000 
C        8.601405000    0.649640000   -1.758707000 
C        8.467035000   -1.793626000   -1.308236000 
C        8.648618000   -0.207981000    0.600505000 
H        8.183333000    0.525988000   -2.769747000 
H        9.697250000    0.560596000   -1.829075000 
H        8.371670000    1.671088000   -1.420446000 
H        8.114327000   -2.601206000   -0.648413000 
H        9.565476000   -1.852037000   -1.345175000 
H        8.091616000   -1.989562000   -2.324370000 
H        9.745531000   -0.301710000    0.557874000 
H        8.269205000   -0.960530000    1.309097000 
H        8.414216000    0.787375000    1.006738000 
H        0.576936000   -6.607958000    3.403919000 
H       -1.109644000   -6.041895000    3.551947000 
H        0.139434000   -5.421063000    4.658615000 
H       -0.817649000   -2.636340000    3.887178000 
H       -1.934521000   -3.212344000    2.629927000 
H       -0.685551000   -1.997411000    2.231974000 
H        2.336917000   -2.816934000    2.176896000 
H        2.816579000   -4.493736000    2.565396000 
H        2.184065000   -3.423859000    3.840340000 

132 
DtBuCzB-CBTMS (4) S1 HLCT THF scf done: -2651.728434  
C       -3.072753000    6.209659000   -0.478660000 
C       -3.900481000    3.810084000   -0.426650000 
H       -4.921055000    4.195568000   -0.479752000 
C       -3.687561000    2.444859000   -0.382198000 
C       -2.365714000    1.959565000   -0.330253000 
N       -2.365770000    0.573408000   -0.331636000 
C       -1.241128000    2.790294000   -0.260519000 
B        0.108878000    2.057375000   -0.120596000 
C       -1.510803000    4.175298000   -0.315474000 
H       -0.665708000    4.861355000   -0.298290000 
C       -2.801943000    4.704766000   -0.406740000 
C        2.566358000    1.720016000    0.026486000 
C        3.920675000    2.072266000    0.190001000 
C        4.237755000    3.359183000    0.584073000 
H        5.284594000    3.637824000    0.724425000 
C        3.211798000    4.310308000    0.806863000 
C        1.884679000    3.922784000    0.595727000 
H        1.094954000    4.652744000    0.765093000 
C        1.509877000    2.623975000    0.187670000 
C        1.229644000   -0.254415000   -0.403970000 
N        2.460089000    0.384955000   -0.333089000 
C        1.160619000   -1.652799000   -0.519485000 
H        2.057314000   -2.259083000   -0.455998000 
C       -0.061193000   -2.301360000   -0.702847000 
C       -1.228455000   -1.534616000   -0.702597000 
H       -2.167895000   -2.029052000   -0.924256000 
C       -1.188412000   -0.154927000   -0.441080000 
C        0.049413000    0.536809000   -0.321231000 
C       -5.933437000    1.146965000   -0.310359000 
C       -6.525450000   -0.121229000   -0.177272000 
C       -8.050318000   -0.246857000   -0.155243000 
C       -5.670758000   -1.226117000   -0.047481000 
C       -4.278847000   -1.119279000   -0.080821000 
H       -3.691240000   -2.019410000    0.082837000 
C       -3.712010000    0.140353000   -0.272558000 
C       -4.553049000    1.278513000   -0.345318000 
H       -6.554023000    2.043573000   -0.373453000 
H       -6.089231000   -2.221669000    0.098809000 
C       -1.783939000    7.033771000   -0.441392000 
C       -3.947582000    6.623209000    0.716642000 
C       -3.811349000    6.523888000   -1.790667000 
C       -8.508160000   -1.698124000    0.004478000 
C       -8.615101000    0.298995000   -1.477348000 
C       -8.609563000    0.572168000    1.019813000 
H       -1.219244000    6.874414000    0.490222000 
H       -2.031687000    8.104372000   -0.497631000 
H       -1.122991000    6.802990000   -1.290974000 
H       -3.440697000    6.408415000    1.670106000 
H       -4.916015000    6.100919000    0.722513000 
H       -4.154583000    7.704180000    0.676131000 
H       -4.773810000    5.995223000   -1.860998000 
H       -3.203856000    6.239103000   -2.663565000 
H       -4.019680000    7.603330000   -1.857219000 
H       -9.607842000   -1.738306000    0.005903000 
H       -8.160755000   -2.137467000    0.952148000 
H       -8.154823000   -2.334012000   -0.821680000 
H       -9.713751000    0.220532000   -1.479816000 
H       -8.230469000   -0.271768000   -2.336643000 
H       -8.356368000    1.357520000   -1.630419000 
H       -8.217139000    0.203717000    1.980266000 
H       -9.707725000    0.491968000    1.046847000 
H       -8.356696000    1.639866000    0.937212000 
C        3.596111000    5.721659000    1.258520000 
C        4.358234000    5.633745000    2.591436000 
C        2.373358000    6.619154000    1.461343000 
C        4.498099000    6.363778000    0.191142000 
H        3.733676000    5.175783000    3.373953000 
H        4.644177000    6.642150000    2.929645000 
H        5.280348000    5.040018000    2.503085000 
H        1.697464000    6.224667000    2.235619000 
H        1.797291000    6.748616000    0.532155000 
H        2.701385000    7.617634000    1.787130000 
H        3.974165000    6.441025000   -0.774099000 
H        5.422453000    5.789139000    0.029651000 
H        4.788948000    7.379000000    0.503907000 
C        4.694638000    0.892460000   -0.155433000 
C        6.061525000    0.669567000   -0.234336000 
H        6.746912000    1.469238000    0.055004000 
C        6.557294000   -0.561639000   -0.697333000 
C        8.068406000   -0.792184000   -0.767863000 
C        5.622729000   -1.526324000   -1.102606000 
H        5.966042000   -2.478325000   -1.507002000 
C        4.242712000   -1.326037000   -1.031050000 
H        3.591145000   -2.104469000   -1.420212000 
C        3.770255000   -0.119968000   -0.514032000 
C        8.694932000    0.249390000   -1.709636000 
C        8.415958000   -2.188267000   -1.288899000 
C        8.665153000   -0.636181000    0.640702000 
H        8.283762000    0.159674000   -2.727015000 
H        9.784580000    0.099287000   -1.767502000 
H        8.519007000    1.278591000   -1.362459000 
H        8.007515000   -2.981053000   -0.643577000 
H        9.509360000   -2.310319000   -1.311637000 
H        8.044797000   -2.350172000   -2.312489000 
H        9.754432000   -0.796265000    0.609109000 
H        8.232515000   -1.371363000    1.336757000 
H        8.488384000    0.367853000    1.054840000 
B       -1.214935000   -6.517559000    0.053128000 
C       -0.321552000   -5.392848000    0.817830000 
B       -0.963979000   -4.463895000   -2.100688000 
C       -0.117518000   -3.760626000   -0.904776000 
Si      -0.431924000   -4.917503000    2.636237000 
B       -0.101343000   -5.946995000   -2.568251000 
H       -0.032426000   -6.265671000   -3.730233000 
B       -1.409933000   -4.715917000   -0.313866000 
B       -1.609168000   -6.024852000   -1.600297000 
B        0.979395000   -4.831225000   -0.138907000 
B        0.823320000   -4.551801000   -1.968821000 
B        0.559337000   -6.604109000    0.183357000 
B       -0.253135000   -7.157821000   -1.300184000 
B        1.235230000   -6.163211000   -1.392193000 
H       -0.290612000   -8.333060000   -1.572346000 
H        1.607771000   -3.886740000   -2.597122000 
H        1.931893000   -4.350472000    0.424792000 
H        1.195486000   -7.298466000    0.934798000 
H        2.304041000   -6.625763000   -1.706082000 
H       -1.580880000   -3.733579000   -2.833697000 
H       -2.382839000   -4.141049000    0.111013000 
H       -2.017895000   -7.141266000    0.699326000 
H       -2.660309000   -6.383999000   -2.070257000 
C       -2.046947000   -5.565117000    3.354476000 
C       -0.389845000   -3.041446000    2.808173000 
C        1.029011000   -5.654971000    3.566000000 
H       -2.081089000   -6.665236000    3.331172000 
H       -2.912959000   -5.187270000    2.788671000 
H       -2.155894000   -5.241196000    4.402147000 
H       -1.232066000   -2.569906000    2.277867000 
H        0.544208000   -2.620962000    2.403855000 
H       -0.457167000   -2.760448000    3.871655000 
H        1.002152000   -6.755291000    3.543267000 
H        1.012329000   -5.333709000    4.619984000 
H        1.984498000   -5.329791000    3.125350000 

132 
DtBuCzB-CBTMS (4) S1 ICT THF scf done: -2651.718935  
C       -5.402676000    4.580368000   -0.442096000 
C       -5.354102000    2.043720000   -0.338477000 
H       -6.444327000    2.052639000   -0.405039000 
C       -4.685251000    0.836411000   -0.260224000 
C       -3.278810000    0.835772000   -0.190518000 
N       -2.801604000   -0.467407000   -0.154468000 
C       -2.510062000    2.003471000   -0.143246000 
B       -0.991951000    1.787268000   -0.003265000 
C       -3.238621000    3.211005000   -0.230119000 
H       -2.679259000    4.144974000   -0.228835000 
C       -4.631211000    3.262269000   -0.335572000 
C        1.424271000    2.332733000    0.062927000 
C        2.576452000    3.140481000    0.131672000 
C        2.440963000    4.466775000    0.497195000 
H        3.327640000    5.100305000    0.569551000 
C        1.158986000    5.002867000    0.776332000 
C        0.042048000    4.172545000    0.641618000 
H       -0.944573000    4.586226000    0.843936000 
C        0.127759000    2.813493000    0.265884000 
C        0.857926000   -0.003698000   -0.238686000 
N        1.773946000    1.031835000   -0.270235000 
C        1.293004000   -1.348805000   -0.226092000 
H        2.344486000   -1.593742000   -0.139542000 
C        0.356917000   -2.380339000   -0.349830000 
C       -0.998728000   -2.069759000   -0.408294000 
H       -1.699530000   -2.877805000   -0.582472000 
C       -1.449291000   -0.744706000   -0.234685000 
C       -0.523411000    0.331218000   -0.165933000 
C       -6.354756000   -1.145547000   -0.172578000 
C       -6.483991000   -2.535458000   -0.014588000 
C       -7.875888000   -3.171535000    0.001895000 
C       -5.306985000   -3.281062000    0.146742000 
C       -4.033300000   -2.708575000    0.122398000 
H       -3.181344000   -3.356162000    0.312549000 
C       -3.923636000   -1.336072000   -0.093462000 
C       -5.099693000   -0.554558000   -0.200134000 
H       -7.240507000   -0.512770000   -0.261663000 
H       -5.364097000   -4.356642000    0.312846000 
C       -4.476075000    5.798133000   -0.425580000 
C       -6.373870000    4.693614000    0.744815000 
C       -6.195558000    4.592673000   -1.759798000 
C       -7.814437000   -4.690141000    0.179207000 
C       -8.581791000   -2.865069000   -1.329282000 
C       -8.689366000   -2.577852000    1.163736000 
H       -3.897866000    5.864146000    0.508977000 
H       -5.076533000    6.716605000   -0.506646000 
H       -3.769992000    5.789821000   -1.270169000 
H       -5.830026000    4.687565000    1.702084000 
H       -7.102932000    3.869750000    0.764195000 
H       -6.940326000    5.635899000    0.679970000 
H       -6.918204000    3.764822000   -1.815983000 
H       -5.521600000    4.513727000   -2.626814000 
H       -6.760838000    5.533434000   -1.851414000 
H       -8.834735000   -5.102351000    0.173504000 
H       -7.349124000   -4.974758000    1.135362000 
H       -7.256206000   -5.176697000   -0.635303000 
H       -9.588372000   -3.312176000   -1.334998000 
H       -8.019276000   -3.280507000   -2.179674000 
H       -8.697167000   -1.783398000   -1.495204000 
H       -8.202840000   -2.780254000    2.130438000 
H       -9.695506000   -3.025361000    1.187936000 
H       -8.812367000   -1.488632000    1.067479000 
C        1.048856000    6.470258000    1.198886000 
C        1.853108000    6.680408000    2.492840000 
C       -0.399262000    6.892597000    1.455759000 
C        1.624064000    7.361396000    0.085355000 
H        1.461339000    6.052686000    3.308063000 
H        1.788074000    7.732826000    2.810867000 
H        2.918565000    6.439045000    2.361068000 
H       -0.862145000    6.305820000    2.264047000 
H       -1.023483000    6.793693000    0.554243000 
H       -0.424603000    7.949868000    1.759400000 
H        1.067742000    7.227383000   -0.855252000 
H        2.684195000    7.144094000   -0.113631000 
H        1.552432000    8.421198000    0.376224000 
C        3.690239000    2.299658000   -0.277739000 
C        5.033844000    2.567598000   -0.492624000 
H        5.422911000    3.560377000   -0.256441000 
C        5.878080000    1.581406000   -1.034115000 
C        7.360970000    1.891140000   -1.250697000 
C        5.304513000    0.348378000   -1.378897000 
H        5.918383000   -0.421440000   -1.845235000 
C        3.956687000    0.051763000   -1.164498000 
H        3.563806000   -0.904565000   -1.505811000 
C        3.155953000    1.020703000   -0.566764000 
C        7.495488000    3.086020000   -2.208979000 
C        8.118169000    0.702904000   -1.847486000 
C        7.998136000    2.243671000    0.103754000 
H        7.042322000    2.861074000   -3.186824000 
H        8.559083000    3.321019000   -2.371966000 
H        7.012836000    3.991421000   -1.811448000 
H        8.072176000   -0.183268000   -1.195850000 
H        9.178933000    0.968035000   -1.971206000 
H        7.730483000    0.423373000   -2.839111000 
H        9.066855000    2.473901000   -0.030076000 
H        7.916155000    1.402701000    0.809639000 
H        7.523509000    3.121977000    0.566500000 
B        2.562799000   -5.807340000    1.211112000 
C        2.960399000   -4.328459000    0.612174000 
B       -0.084926000   -5.073182000    0.040107000 
C        0.819993000   -3.782776000   -0.327218000 
Si       4.361634000   -3.365441000    1.444962000 
B        0.603239000   -6.454430000   -0.830832000 
H       -0.120944000   -7.296383000   -1.303963000 
B        1.325719000   -4.453807000    1.145029000 
B        0.878773000   -6.244774000    0.931969000 
B        2.349863000   -4.153288000   -0.974000000 
B        0.686255000   -4.835387000   -1.553687000 
B        3.339478000   -5.582069000   -0.370142000 
B        2.159060000   -6.893472000   -0.137695000 
B        2.113818000   -5.875948000   -1.609943000 
H        2.525877000   -8.043448000   -0.124436000 
H        0.135045000   -4.453990000   -2.554778000 
H        2.855020000   -3.330071000   -1.698914000 
H        4.503070000   -5.748151000   -0.637509000 
H        2.482067000   -6.275935000   -2.686941000 
H       -1.248840000   -4.902393000    0.300042000 
H        1.000794000   -3.874487000    2.151879000 
H        3.088977000   -6.163159000    2.231663000 
H        0.326085000   -6.924588000    1.761382000 
C        5.138801000   -4.399109000    2.815241000 
C        3.766252000   -1.765064000    2.251873000 
C        5.699600000   -3.007376000    0.165916000 
H        5.486131000   -5.372857000    2.437907000 
H        4.433110000   -4.584559000    3.639215000 
H        6.008186000   -3.858552000    3.224510000 
H        2.837116000   -1.927869000    2.820389000 
H        3.597428000   -0.943925000    1.540551000 
H        4.538379000   -1.423025000    2.960142000 
H        6.262479000   -3.926074000   -0.060432000 
H        6.409372000   -2.256826000    0.549221000 
H        5.282353000   -2.633202000   -0.780049000 

