14
PhCHO; Energy = -345.583824551 a. u. 
6        2.217070000     -0.248748000     -0.000005000
6        1.327948000     -1.331993000     -0.000027000
6       -0.044670000     -1.103952000      0.000065000
6       -0.533585000      0.211978000     -0.000006000
6        0.358398000      1.292301000     -0.000010000
6        1.734480000      1.063174000      0.000006000
1        3.288829000     -0.429734000     -0.000035000
1       -0.033675000      2.307589000     -0.000064000
1        2.428084000      1.899460000      0.000047000
6       -1.990711000      0.468104000      0.000008000
1        1.711888000     -2.348516000     -0.000050000
1       -0.760220000     -1.920856000      0.000056000
8       -2.847651000     -0.395051000     -0.000031000
1       -2.267283000      1.547283000      0.000108000
18
PhCOOMe; Energy = -460.143180986 a. u. 
6        2.997121000     -0.273316000     -0.000110000
6        2.475656000      1.024331000     -0.000047000
6        1.096263000      1.220002000      0.000248000
6        0.229793000      0.117480000      0.000151000
6        0.754783000     -1.183213000     -0.000016000
6        2.136165000     -1.374719000     -0.000074000
1        4.073298000     -0.426082000     -0.000218000
1        0.080129000     -2.032082000      0.000003000
1        2.541536000     -2.382904000     -0.000180000
6       -1.235286000      0.388350000      0.000063000
8       -1.972956000     -0.747032000      0.000359000
1        3.144537000      1.880647000     -0.000237000
1        0.666820000      2.216660000      0.000390000
8       -1.731432000      1.498518000     -0.000226000
6       -3.394350000     -0.544501000     -0.000214000
1       -3.699080000      0.018242000     -0.888328000
1       -3.832444000     -1.544386000     -0.004190000
1       -3.700559000      0.011522000      0.891679000
12
Benzene; Energy = -232.255735693 a. u.
6        0.859857000     -1.101802000      0.000047000
6       -0.524182000     -1.295541000      0.000020000
6       -1.384162000     -0.193701000     -0.000027000
6       -0.860000000      1.101649000     -0.000046000
6        0.524309000      1.295492000     -0.000019000
6        1.384153000      0.193905000      0.000026000
1        1.528830000     -1.958691000      0.000083000
1        0.931791000      2.303357000     -0.000035000
1        2.460819000      0.344332000      0.000047000
1       -0.931997000     -2.303278000      0.000036000
1       -1.528477000      1.959028000     -0.000082000
1       -2.460816000     -0.344759000     -0.000049000
16
PhCH2OH; Energy = -346.780184001 a. u.
6       -2.309164000     -0.293978000     -0.064933000
6       -1.853302000      1.025930000     -0.099066000
6       -0.484854000      1.293650000     -0.023326000
6        0.439841000      0.250857000      0.098641000
6       -0.022425000     -1.070083000      0.131576000
6       -1.389216000     -1.340353000      0.046420000
1       -3.373208000     -0.506110000     -0.130744000
1        0.698913000     -1.877335000      0.208099000
1       -1.737247000     -2.370142000      0.066625000
6        1.911594000      0.559532000      0.242861000
8        2.682047000     -0.476267000     -0.360315000
1        3.603266000     -0.341970000     -0.093548000
1       -2.560479000      1.845932000     -0.195123000
1       -0.129140000      2.321464000     -0.063359000
1        2.125751000      1.538462000     -0.217610000
1        2.160921000      0.646512000      1.315136000
13
PhSeBr; Energy = -5202.75998457 a. u. 
6        2.947638000     -0.416700000     -1.212556000
6        1.651555000      0.099347000     -1.215861000
6        1.004907000      0.360161000     -0.000221000
6        1.652094000      0.102233000      1.215697000
6        2.948226000     -0.413724000      1.213061000
6        3.594546000     -0.672544000      0.000422000
1        3.451243000     -0.620150000     -2.153585000
1        3.452240000     -0.614760000      2.154382000
1        4.604096000     -1.074804000      0.000609000
34      -0.751167000      1.115431000     -0.000946000
1        1.133784000      0.298622000     -2.148926000
35      -2.029433000     -0.873424000      0.000798000
1        1.134702000      0.303629000      2.148526000
17
PhSeSeMe; Enenergy = -5070.36424726 a. u.
6       -3.731768000      0.942692000     -0.013438000
6       -3.610099000     -0.416400000      0.287662000
6       -2.356563000     -1.030257000      0.281609000
6       -1.214829000     -0.283144000     -0.033988000
6       -1.331398000      1.074831000     -0.335590000
6       -2.588682000      1.682758000     -0.322956000
34       0.480695000     -1.231780000     -0.020764000
34       2.015469000      0.475921000     -0.370818000
6        2.073257000      1.195195000      1.474857000
1       -2.670102000      2.740728000     -0.559586000
1       -4.707997000      1.419501000     -0.005084000
1       -4.491305000     -1.004103000      0.531773000
1        2.743773000      2.060784000      1.459257000
1        1.067348000      1.501380000      1.770297000
1        2.462435000      0.426427000      2.144510000
1       -0.441296000      1.647914000     -0.579669000
1       -2.271957000     -2.087459000      0.523367000
19
2b; Energy = -5183.69766908 a. u. 
6        1.876957000      2.463796000     -0.184056000
6        0.791894000      1.588917000     -0.225617000
6        0.982729000      0.210255000     -0.089519000
6        2.303068000     -0.271592000      0.085204000
6        3.385802000      0.623680000      0.126087000
6        3.183222000      1.990673000     -0.006119000
1        1.697366000      3.530214000     -0.294884000
1        4.387947000      0.222059000      0.261832000
1        4.021042000      2.680636000      0.025571000
6        2.565593000     -1.700710000      0.223955000
8        1.689292000     -2.556328000      0.190539000
34      -0.473214000     -1.067568000     -0.124036000
34      -2.318020000      0.375415000     -0.349969000
6       -2.504460000      0.872937000      1.558912000
1       -3.347651000      1.567187000      1.631764000
1       -2.706943000     -0.026781000      2.142729000
1       -1.587322000      1.358827000      1.899925000
1        3.627965000     -1.987687000      0.364853000
1       -0.213624000      1.971645000     -0.372993000
21
4b; Energy = -5184.89289257 a. u. 
6       -3.090659000      2.134305000      0.025605000
6       -3.333105000      0.767033000     -0.111906000
6       -2.283480000     -0.155647000     -0.138510000
6       -0.962536000      0.311459000     -0.000036000
6       -0.714819000      1.679199000      0.121391000
6       -1.775105000      2.587258000      0.133275000
6       -2.559636000     -1.617797000     -0.366766000
8       -2.021261000     -2.372973000      0.726775000
34       0.468157000     -1.008700000      0.020516000
34       2.328000000      0.306751000     -0.488082000
6        2.902749000      0.714060000      1.366356000
1       -3.641812000     -1.788321000     -0.464488000
1       -1.566352000      3.649732000      0.228709000
1       -3.918942000      2.837091000      0.042671000
1       -4.352345000      0.400211000     -0.210358000
1        3.724499000      1.434167000      1.294036000
1        2.067265000      1.147176000      1.920451000
1        3.249110000     -0.204002000      1.844404000
1       -2.070226000     -1.923172000     -1.305557000
1       -1.801332000     -3.256294000      0.394170000
1        0.310453000      2.034231000      0.162531000
15
8; Energy = -5316.10048151 a. u. 
6        1.937361000      2.366906000      0.000164000
6        0.766683000      1.612954000      0.000196000
6        0.835444000      0.213922000     -0.000300000
6        2.117222000     -0.396770000     -0.000132000
6        3.290806000      0.380502000     -0.000165000
6        3.206161000      1.762515000      0.000013000
1        1.859991000      3.450970000      0.000574000
1        4.255185000     -0.122109000     -0.000237000
1        4.104149000      2.372455000     -0.000081000
6        2.157046000     -1.833516000     -0.000121000
8        1.107559000     -2.495423000      0.000299000
34      -0.659666000     -0.976494000      0.000044000
35      -2.441429000      0.658988000     -0.000058000
1        3.131519000     -2.348601000     -0.000414000
1       -0.197006000      2.107817000      0.000338000
21
9b; Energy = -5297.01548289 a. u. 
6       -3.020973000      1.719363000      0.729252000
6       -3.205249000      0.340640000      0.708780000
6       -2.206742000     -0.514631000      0.216265000
6       -0.977487000      0.016244000     -0.240988000
6       -0.830967000      1.415156000     -0.300933000
6       -1.842712000      2.246158000      0.203323000
1       -3.793525000      2.375617000      1.118213000
1       -4.132314000     -0.098238000      1.072076000
1       -1.682974000      3.318783000      0.139235000
6        0.282174000      2.087580000     -1.045040000
8        0.522610000      3.274940000     -0.954044000
1        0.802330000      1.442771000     -1.777388000
6       -2.502804000     -1.953900000      0.164881000
8       -1.815829000     -2.775604000     -0.420162000
1       -3.433860000     -2.261461000      0.686192000
34       0.477728000     -1.203230000     -0.640980000
34       2.262367000      0.044264000      0.253903000
6        1.723019000     -0.158248000      2.145399000
1        1.653160000     -1.221243000      2.383545000
1        2.496030000      0.319869000      2.754776000
1        0.764111000      0.343900000      2.291978000
29
10b; Energy = -5526.13231653 a. u. 
6        0.127440000      2.837211000      0.590581000
6       -0.330895000      1.613471000      0.086171000
6        0.573178000      0.551251000     -0.119312000
6        1.953382000      0.806420000      0.075655000
6        2.391211000      2.052748000      0.549650000
6        1.480143000      3.060894000      0.837206000
1       -0.606373000      3.618481000      0.763835000
1        3.454247000      2.211196000      0.691862000
1        1.818841000      4.018072000      1.221502000
6        2.942445000     -0.239744000     -0.273460000
6       -1.782916000      1.615857000     -0.299965000
8        2.662040000     -1.247197000     -0.905071000
8       -2.647455000      2.183348000      0.334855000
34       0.031349000     -1.280684000     -0.486896000
6        5.181102000     -0.952814000     -0.208212000
1        6.120518000     -0.582581000      0.205422000
1        4.923095000     -1.927258000      0.217276000
1        5.241625000     -1.044746000     -1.297083000
6       -3.348726000      0.951624000     -1.913255000
1       -3.328039000      0.476206000     -2.895402000
1       -3.886552000      0.329996000     -1.189559000
1       -3.815561000      1.939844000     -1.963701000
8       -1.974090000      1.060782000     -1.513131000
8        4.191420000      0.026119000      0.155786000
34      -2.085187000     -1.343882000      0.522762000
6       -1.482397000     -1.100054000      2.390240000
1       -2.365291000     -1.201352000      3.028663000
1       -0.746455000     -1.869488000      2.630988000
1       -1.058692000     -0.098724000      2.495443000
25
16b; Energy = -5658.53065283 a. u. 
6        1.388659000      3.131717000     -0.708932000
6        0.032222000      2.862346000     -0.521144000
6       -0.423368000      1.594152000     -0.141384000
6        0.495699000      0.531491000     -0.026617000
6        1.875655000      0.835525000     -0.130867000
6        2.312922000      2.123450000     -0.471979000
1       -0.709543000      3.646899000     -0.635741000
1        3.378816000      2.310812000     -0.545360000
34       0.052220000     -1.333311000      0.185700000
35      -2.127059000     -1.395244000     -0.813895000
1        1.716102000      4.126325000     -0.994625000
6        2.819609000     -0.237514000      0.192132000
8        2.431015000     -1.324900000      0.625645000
6       -1.869956000      1.544717000      0.256131000
8       -2.748146000      2.175967000     -0.291944000
8       -2.036735000      0.827694000      1.382696000
6       -3.401174000      0.658890000      1.802165000
1       -3.949721000      0.105797000      1.034170000
1       -3.349267000      0.083589000      2.727873000
1       -3.873383000      1.631737000      1.967703000
8        4.111494000      0.044325000      0.000476000
6        5.036127000     -1.006145000      0.349398000
1        4.841729000     -1.894230000     -0.258771000
1        6.025960000     -0.598112000      0.141211000
1        4.931484000     -1.263158000      1.407668000
25
17b; Energy = -5299.42092146 a. u. 
6        3.256499000      1.507952000      0.746033000
6        3.282070000      0.113742000      0.757623000
6        2.164792000     -0.619854000      0.355489000
6        1.013754000      0.065268000     -0.080988000
6        0.984246000      1.470363000     -0.111528000
6        2.113332000      2.178693000      0.317235000
6        2.201317000     -2.125392000      0.370979000
8        2.166749000     -2.599980000     -0.981848000
34      -0.487696000     -1.011238000     -0.670793000
34      -2.139532000     -0.357497000      0.862488000
6       -3.389230000      0.561330000     -0.370181000
1        3.111021000     -2.474895000      0.881006000
1        2.082977000      3.262168000      0.293426000
1        4.128623000      2.072312000      1.065263000
1        4.173276000     -0.418850000      1.080345000
1       -4.195160000      0.963134000      0.252722000
1       -2.875841000      1.372017000     -0.891896000
1       -3.794825000     -0.161162000     -1.080685000
1        1.319701000     -2.487677000      0.918179000
1        1.715355000     -3.457479000     -0.973974000
6       -0.251918000      2.215850000     -0.551383000
1       -0.671597000      1.700275000     -1.431572000
1       -1.000842000      2.138678000      0.252782000
8        0.065285000      3.571635000     -0.837774000
1       -0.772391000      4.047553000     -0.925938000
17
22b; Energy = -5429.41376412 a. u. 
6        3.143788000      1.568220000     -0.555768000
6        3.265246000      0.186922000     -0.489620000
6        2.153301000     -0.603494000     -0.155055000
6        0.884462000     -0.017288000      0.093689000
6        0.805349000      1.388291000      0.154614000
6        1.924178000      2.153243000     -0.204626000
1        3.993194000      2.188089000     -0.824617000
1        4.217296000     -0.301213000     -0.684683000
1        1.817046000      3.233208000     -0.154554000
6       -0.327720000      2.125955000      0.798155000
8       -0.487175000      3.324662000      0.687876000
1       -0.957845000      1.517757000      1.470216000
6        2.267859000     -2.035514000     -0.008553000
8        1.312618000     -2.709806000      0.393973000
1        3.226298000     -2.522374000     -0.255314000
34      -0.571908000     -1.249738000      0.283878000
35      -2.404384000      0.138822000     -0.447277000
23
36; Energy = -5298.25517387 a. u. 
6        0.423358000      3.105141000     -0.140188000
6       -0.295855000      1.913989000     -0.198181000
6        0.357841000      0.678544000     -0.132375000
6        1.767137000      0.665607000     -0.011450000
6        2.479941000      1.875974000      0.047104000
6        1.816641000      3.094484000     -0.014947000
1       -0.112189000      4.049519000     -0.196506000
1        3.559694000      1.839783000      0.139966000
1        2.374879000      4.024881000      0.030971000
6        2.469440000     -0.630410000      0.047419000
8        1.892585000     -1.708527000     -0.019253000
34      -0.615897000     -1.006084000     -0.195747000
6        4.508697000     -1.784693000      0.233286000
1        5.562626000     -1.521617000      0.337726000
1        4.166844000     -2.376262000      1.088179000
1        4.336880000     -2.354524000     -0.685062000
8        3.805594000     -0.531161000      0.181057000
34      -2.835748000     -0.240011000     -0.289767000
6       -3.082681000      0.109360000      1.644851000
1       -4.097369000      0.497335000      1.779825000
1       -2.961294000     -0.826538000      2.193255000
1       -2.350302000      0.849820000      1.975018000
1       -1.376393000      1.934378000     -0.303427000
19
37; Energy = -5430.65692443 a. u. 
6        0.269767000      3.139568000      0.000070000
6       -0.471845000      1.960889000      0.000215000
6        0.177925000      0.720669000     -0.000015000
6        1.592889000      0.701179000     -0.000013000
6        2.328958000      1.897493000     -0.000023000
6        1.671219000      3.118864000     -0.000078000
1       -0.256794000      4.090341000      0.000252000
1        3.412576000      1.844107000     -0.000167000
1        2.235510000      4.046418000     -0.000160000
6        2.230255000     -0.611291000      0.000075000
8        1.556088000     -1.648452000      0.000439000
34      -0.720957000     -0.980957000      0.000114000
6        4.177731000     -1.928926000     -0.000291000
1        5.252329000     -1.742127000     -0.003146000
1        3.878493000     -2.484754000      0.893192000
1        3.873987000     -2.486881000     -0.890886000
8        3.565514000     -0.623282000     -0.000171000
1       -1.554116000      2.004155000      0.000386000
35      -3.004676000     -0.221015000     -0.000146000
21
9b'; Energy = -5297.02499745 a. u. 
6        3.176564000     -0.478824000     -0.001600000
6        2.846334000      0.867805000      0.123035000
6        1.510909000      1.289743000      0.081233000
6        0.470212000      0.340017000     -0.088310000
6        0.814229000     -1.015376000     -0.218182000
6        2.141136000     -1.416691000     -0.175275000
1        3.632933000      1.610122000      0.254397000
1        0.024883000     -1.746879000     -0.362022000
1        2.408895000     -2.464419000     -0.277793000
34      -1.353039000      0.966665000     -0.125289000
6        4.588185000     -0.910381000      0.045642000
8        4.959257000     -2.064636000     -0.050611000
1        5.319292000     -0.081366000      0.180412000
6        1.214882000      2.714568000      0.215208000
1        2.090659000      3.381196000      0.351881000
8        0.080282000      3.173010000      0.182494000
34      -2.521357000     -1.063707000     -0.349319000
6       -2.513099000     -1.589158000      1.560843000
1       -3.043915000     -2.543648000      1.632175000
1       -1.482811000     -1.706874000      1.904406000
1       -3.032916000     -0.825914000      2.142570000
29
10b'; Energy = -5526.1427186 a. u. 
6        2.355859000     -1.023696000     -0.067191000
6        2.138173000      0.351354000      0.002499000
6        0.838228000      0.873419000     -0.033466000
6       -0.275333000      0.004550000     -0.140869000
6       -0.041309000     -1.375416000     -0.216135000
6        1.250164000     -1.881434000     -0.179095000
1        2.978281000      1.029060000      0.084414000
1       -0.886718000     -2.049455000     -0.313346000
1        1.426590000     -2.950843000     -0.238879000
34      -2.067395000      0.746389000     -0.172817000
6        3.714463000     -1.627189000     -0.030595000
8        3.935760000     -2.822036000     -0.078111000
6        0.609078000      2.330489000      0.037010000
8       -0.506738000      2.832678000     -0.002956000
34      -3.366938000     -1.208955000     -0.283506000
6       -3.334384000     -1.666761000      1.643647000
1       -3.914812000     -2.586513000      1.767461000
1       -2.301762000     -1.829601000      1.961247000
1       -3.791692000     -0.853963000      2.210728000
8        1.731714000      3.062095000      0.148800000
8        4.692026000     -0.696413000      0.061681000
6        6.028163000     -1.222647000      0.099534000
1        6.237100000     -1.796184000     -0.809024000
1        6.682952000     -0.352137000      0.169533000
1        6.155196000     -1.877098000      0.967731000
6        1.530691000      4.485368000      0.215240000
1        0.920846000      4.741161000      1.087084000
1        2.530234000      4.914934000      0.298331000
1        1.026244000      4.839071000     -0.689081000
25
16b'; Energy = -5658.54399431 a. u. 
6        2.303474000     -0.929502000      0.000208000
6        1.974435000      0.423544000     -0.000068000
6        0.631477000      0.819041000     -0.000098000
6       -0.410585000     -0.141532000      0.000254000
6       -0.065022000     -1.500688000      0.000486000
6        1.269176000     -1.882403000      0.000476000
1        2.751435000      1.178147000     -0.000329000
1       -0.840765000     -2.256327000      0.000735000
1        1.538223000     -2.933950000      0.000686000
34      -2.209396000      0.522725000      0.000314000
35      -3.406836000     -1.560411000     -0.000625000
6        3.708963000     -1.417040000      0.000204000
8        4.026275000     -2.590456000      0.000516000
6        0.232740000      2.224353000     -0.000570000
8       -0.960980000      2.546706000     -0.000074000
8        1.220850000      3.120097000     -0.000045000
8        4.606184000     -0.405125000     -0.000077000
6        0.811153000      4.503500000      0.000327000
1        0.215798000      4.718155000      0.892531000
1        1.738807000      5.076964000      0.000822000
1        0.216363000      4.718780000     -0.892104000
6        5.983290000     -0.816988000     -0.000114000
1        6.200368000     -1.416240000     -0.889879000
1        6.564275000      0.106976000     -0.001297000
1        6.200966000     -1.414271000      0.890840000
25
17b'; Energy = -5299.41762039 a. u. 
6        3.129834000     -0.445353000      0.105814000
6        2.762780000      0.889874000     -0.075227000
6        1.424148000      1.284982000     -0.127532000
6        0.421089000      0.309387000      0.019269000
6        0.777627000     -1.031333000      0.171383000
6        2.119749000     -1.405460000      0.216513000
6        1.064981000      2.720675000     -0.401635000
8        0.252927000      3.213797000      0.672482000
34      -1.431919000      0.899650000      0.000292000
34      -2.553981000     -1.089114000     -0.482548000
6       -2.905358000     -1.675019000      1.379763000
1        1.977224000      3.325474000     -0.511429000
1        2.391583000     -2.450545000      0.324936000
1        3.535615000      1.647943000     -0.192019000
1       -3.369349000     -2.665052000      1.319251000
1       -1.963064000     -1.731916000      1.929075000
1       -3.588181000     -0.968438000      1.854998000
1        0.499097000      2.765370000     -1.345995000
1       -0.311062000      3.916415000      0.315347000
1        0.000813000     -1.788831000      0.211180000
6        4.585266000     -0.827741000      0.219370000
1        5.204015000     -0.064033000     -0.280921000
8        4.785990000     -2.116449000     -0.354707000
1        5.673094000     -2.410132000     -0.100083000
1        4.878787000     -0.833348000      1.283866000
17
22b'; Energy = -5429.42678310 a. u. 
6        3.074113000     -0.334239000     -0.000008000
6        2.647121000      0.987038000     -0.000016000
6        1.276205000      1.285869000      0.000007000
6        0.305627000      0.245982000      0.000034000
6        0.751836000     -1.087640000      0.000010000
6        2.109288000     -1.365444000      0.000006000
1        3.373398000      1.798399000     -0.000028000
1        0.031761000     -1.896956000      0.000008000
1        2.462511000     -2.392555000      0.000007000
34      -1.514680000      0.802805000     -0.000010000
35      -2.579589000     -1.360136000      0.000001000
6        4.517915000     -0.651845000     -0.000017000
8        4.972881000     -1.778891000      0.000010000
1        5.185802000      0.238923000     -0.000043000
6        0.791378000      2.640964000      0.000015000
1        1.513334000      3.473626000      0.000021000
8       -0.425749000      2.874368000      0.000010000
19
9b''; Energy =  -5183.69301617 a. u. 
6        3.249039000     -0.026733000      0.031051000
6        2.841995000      1.290267000      0.283402000
6        1.492296000      1.629166000      0.257860000
6        0.534204000      0.645191000     -0.027551000
6        0.934514000     -0.673644000     -0.282237000
6        2.283110000     -1.005038000     -0.251782000
1        3.589786000      2.049778000      0.503027000
1        1.185432000      2.652485000      0.460377000
1        0.183261000     -1.425769000     -0.505317000
1        2.616077000     -2.020263000     -0.447137000
34      -1.315080000      1.213424000     -0.039037000
6        4.682993000     -0.374861000      0.065394000
8        5.132474000     -1.488248000     -0.134482000
1        5.358398000      0.480688000      0.295573000
34      -2.460998000     -0.779779000     -0.373908000
6       -2.413392000     -1.454773000      1.488465000
1       -2.973240000     -0.772343000      2.129953000
1       -2.887228000     -2.441760000      1.478558000
1       -1.374191000     -1.538197000      1.813347000
23
10b''; Energy = -5298.25237307 a. u. 
6        2.564510000     -0.118501000     -0.055170000
6        2.191921000      1.211652000      0.189657000
6        0.848245000      1.574420000      0.187261000
6       -0.139731000      0.611872000     -0.065541000
6        0.226370000     -0.714962000     -0.311257000
6        1.570295000     -1.074473000     -0.304233000
1        2.955601000      1.956701000      0.383441000
1        0.570808000      2.607325000      0.383875000
1       -0.542531000     -1.455767000     -0.510285000
1        1.871397000     -2.099889000     -0.494004000
34      -1.976466000      1.224049000     -0.045624000
6        3.981548000     -0.568015000     -0.062902000
8        4.341333000     -1.712837000     -0.262161000
34      -3.172719000     -0.746241000     -0.334676000
6       -3.099984000     -1.403534000      1.533259000
1       -3.631198000     -0.702572000      2.179167000
1       -3.594434000     -2.380386000      1.544784000
1       -2.055958000     -1.505230000      1.836818000
8        4.847794000      0.445034000      0.177853000
6        6.233383000      0.068246000      0.178680000
1        6.786440000      0.987324000      0.381461000
1        6.424608000     -0.680765000      0.953790000
1        6.515203000     -0.350030000     -0.792876000
19
16b'';  Energy = -5430.64568492 a. u. 
6        2.347585000     -0.178029000      0.139516000
6        1.723227000      0.171028000     -1.067048000
6        0.356318000     -0.043172000     -1.227793000
6       -0.388789000     -0.608152000     -0.184352000
6        0.232201000     -0.954878000      1.023388000
6        1.597925000     -0.740113000      1.182668000
1        2.308656000      0.606874000     -1.868638000
1       -0.140669000      0.225879000     -2.154276000
1       -0.359291000     -1.385871000      1.824772000
1        2.104401000     -0.999655000      2.106500000
34      -2.256536000     -0.955415000     -0.429739000
35      -3.124749000      1.094493000      0.354497000
6        3.809233000      0.025286000      0.370424000
8        4.384442000     -0.262648000      1.401303000
8        4.429211000      0.567460000     -0.699644000
6        5.840953000      0.787529000     -0.536679000
1        6.179160000      1.220463000     -1.479616000
1        6.023773000      1.473184000      0.296492000
1        6.351253000     -0.159501000     -0.335504000
21
17b''; Energy = -5184.88760944 a. u. 
6        3.064903000     -0.003888000      0.307893000
6        2.218846000     -0.133626000      1.418386000
6        0.884313000     -0.496294000      1.259461000
6        0.371745000     -0.712908000     -0.024865000
6        1.202685000     -0.563687000     -1.139197000
6        2.547331000     -0.223257000     -0.971686000
34      -1.474673000     -1.205986000     -0.277973000
34      -2.470825000      0.782748000      0.446874000
6       -1.992435000      1.892186000     -1.120797000
1        3.196104000     -0.102206000     -1.832637000
1        2.612096000      0.049738000      2.416446000
1       -2.374238000      2.901004000     -0.933396000
1       -0.904124000      1.912526000     -1.213565000
1       -2.455886000      1.468570000     -2.013758000
1        0.795523000     -0.713279000     -2.135132000
6        4.523937000      0.328659000      0.516220000
1        4.624175000      0.985262000      1.396637000
8        5.051109000      0.946049000     -0.651932000
1        6.012962000      0.986121000     -0.549294000
1        5.074654000     -0.600751000      0.745044000
1        0.228879000     -0.588360000      2.120011000
15
22b''; Energy = -5316.08546628 a. u. 
6       -3.016161000      0.087246000      0.214298000
6       -2.280442000     -0.252272000      1.357092000
6       -0.930241000     -0.578871000      1.247281000
6       -0.319277000     -0.564302000     -0.013388000
6       -1.052415000     -0.220971000     -1.160918000
6       -2.399371000      0.102920000     -1.046472000
1       -2.770648000     -0.258728000      2.328323000
1       -0.345046000     -0.841318000      2.122685000
1       -0.556284000     -0.210742000     -2.126140000
1       -2.995590000      0.371329000     -1.913309000
34       1.523132000     -1.068182000     -0.178714000
35       2.509657000      1.057073000      0.094092000
6       -4.453831000      0.429655000      0.345427000
8       -5.175244000      0.731090000     -0.584401000
1       -4.844524000      0.390955000      1.386786000
20
1,3-phenylenedimethanol; Energy = -461.304592748 a. u. 
6        1.212882000     -0.186463000     -0.112485000
6       -0.000041000     -0.872109000      0.000113000
6       -1.212912000     -0.186427000      0.112656000
6       -1.207133000      1.212688000      0.110643000
6        0.000007000      1.904859000      0.000021000
6        1.207150000      1.212624000     -0.110566000
6       -2.500123000     -0.954854000      0.296527000
8       -3.569010000     -0.259598000     -0.340407000
1       -2.381537000     -1.971058000     -0.115315000
1        2.150285000      1.744141000     -0.186063000
1       -0.000044000     -1.961656000      0.000161000
1       -2.706258000     -1.066586000      1.375586000
1       -4.394861000     -0.671065000     -0.046098000
1        0.000053000      2.992109000     -0.000009000
6        2.500015000     -0.955023000     -0.296314000
1        2.381558000     -1.970975000      0.116172000
8        3.569175000     -0.259435000      0.339862000
1        4.394888000     -0.671216000      0.045612000
1        2.705805000     -1.067397000     -1.375368000
1       -2.150270000      1.744213000      0.186104000
24
Dimethylisophthalate; Energy =  -688.029851125 a. u. 
6        1.210670000      0.617591000     -0.000030000
6        0.000000000     -0.084462000     -0.000037000
6       -1.210668000      0.617590000      0.000007000
6       -1.206970000      2.020078000      0.000050000
6        0.000000000      2.717968000      0.000058000
6        1.206971000      2.020077000      0.000024000
1        0.000001000     -1.166808000     -0.000073000
1       -2.159958000      2.539399000      0.000080000
1        0.000001000      3.804121000      0.000095000
1        2.159957000      2.539400000      0.000037000
6       -2.532808000     -0.072497000      0.000005000
8       -3.605291000      0.499979000      0.000040000
6        2.532809000     -0.072498000     -0.000063000
8        3.605291000      0.499977000     -0.000193000
8       -2.413228000     -1.418957000     -0.000037000
6       -3.656941000     -2.138301000     -0.000053000
1       -4.241839000     -1.886559000     -0.890342000
1       -3.382956000     -3.194815000     -0.000065000
1       -4.241848000     -1.886581000      0.890238000
8        2.413227000     -1.418957000      0.000080000
6        3.656939000     -2.138302000      0.000122000
1        3.382954000     -3.194816000      0.000001000
1        4.241925000     -1.886484000     -0.890088000
1        4.241760000     -1.886659000      0.890492000
16
Isophthalaldehyde;  Energy = -458.909982284 a. u.
6        1.211970000     -0.203539000      0.000109000
6        0.000001000     -0.900669000      0.000121000
6       -1.211967000     -0.203550000      0.000165000
6       -1.207635000      1.200560000      0.000145000
6       -0.000010000      1.899350000      0.000087000
6        1.207625000      1.200566000      0.000084000
1        0.000010000     -1.990337000      0.000121000
1       -2.163335000      1.716570000      0.000172000
1       -0.000009000      2.985610000      0.000059000
1        2.163315000      1.716593000      0.000058000
6       -2.492534000     -0.949039000      0.000229000
1       -2.380292000     -2.056687000      0.001119000
8       -3.591323000     -0.430185000     -0.000599000
6        2.492539000     -0.949031000      0.000106000
1        2.380296000     -2.056681000      0.000692000
8        3.591332000     -0.430184000     -0.000462000
28
16b-RC; Energy = -5734.95443346 a. u. 
6        1.583958000      3.263742000     -0.835128000
6        0.216209000      3.072485000     -0.630889000
6       -0.301769000      1.847159000     -0.194688000
6        0.560940000      0.743775000     -0.036668000
6        1.953369000      0.974121000     -0.159719000
6        2.456965000      2.221122000     -0.556949000
1       -0.484524000      3.888886000     -0.777061000
1        3.530959000      2.349108000     -0.640544000
34       0.039120000     -1.092198000      0.262869000
35      -2.171703000     -1.073101000     -0.725351000
1        1.959938000      4.227136000     -1.164594000
6        2.834484000     -0.134697000      0.207845000
8        2.378173000     -1.185315000      0.672031000
6       -1.745418000      1.888943000      0.213819000
8       -2.597290000      2.534911000     -0.357997000
8       -0.628850000     -4.125029000     -0.260361000
1       -1.463659000     -3.668405000     -0.455052000
1       -0.028923000     -3.767853000     -0.933421000
8        4.140873000      0.063374000      0.025095000
8       -1.935573000      1.232936000      1.373273000
6        4.999771000     -1.025833000      0.424684000
1        4.763866000     -1.921729000     -0.156594000
1        6.013790000     -0.681082000      0.219222000
1        4.864295000     -1.239294000      1.488946000
6       -3.301775000      1.147785000      1.813276000
1       -3.880277000      0.572852000      1.084308000
1       -3.264034000      0.627103000      2.771367000
1       -3.730974000      2.147896000      1.923352000
28
16b-TS Energy = -5734.91078264 a. u.
6        2.273887000      2.269717000      0.370949000
6        1.930417000      0.947268000      0.037634000
6        0.599163000      0.567540000     -0.274068000
6       -0.381130000      1.576646000     -0.318715000
6       -0.019821000      2.881282000      0.029513000
6        1.286512000      3.236596000      0.386438000
1        3.306245000      2.500348000      0.612971000
1       -0.807601000      3.627248000      0.005990000
1        1.519023000      4.262446000      0.653012000
6       -1.795702000      1.409542000     -0.785705000
6        2.890881000     -0.117373000     -0.018680000
8       -2.655962000      2.245711000     -0.616021000
8        2.503450000     -1.275361000     -0.343380000
34       0.427820000     -1.329390000     -0.543694000
35      -2.108949000     -0.572524000      1.712337000
8       -1.715269000     -2.239799000     -0.756803000
1       -2.102023000     -1.702657000      0.029665000
1       -1.561034000     -3.114651000     -0.352961000
6       -3.318810000     -0.026258000     -1.837043000
1       -3.269380000     -0.947184000     -2.416113000
1       -3.853979000     -0.181464000     -0.894705000
1       -3.777803000      0.789093000     -2.402885000
8       -1.948414000      0.299788000     -1.525144000
6        5.069562000     -0.995104000      0.186206000
1        5.073338000     -1.404885000     -0.827528000
1        6.043855000     -0.582599000      0.447425000
1        4.764415000     -1.767165000      0.897578000
8        4.156507000      0.127152000      0.259120000
28
16b-PC; Energy = -5734.92766585 a. u.  
6       -3.613146000      0.206621000     -0.675325000
6       -2.422744000     -0.362043000     -0.202244000
6       -1.232292000      0.397333000     -0.086134000
6       -1.304362000      1.779380000     -0.364817000
6       -2.493501000      2.316407000     -0.877807000
6       -3.642379000      1.543299000     -1.047063000
1       -4.497527000     -0.416946000     -0.750056000
1       -2.504456000      3.374290000     -1.121044000
1       -4.551355000      1.991272000     -1.435571000
6       -0.262909000      2.814535000     -0.068307000
6       -2.350525000     -1.763325000      0.217431000
8       -0.049067000      3.783932000     -0.761587000
8       -1.312987000     -2.235130000      0.688648000
34       0.368841000     -0.569143000      0.342774000
35       4.015684000     -1.319993000     -0.452653000
8        1.578755000      0.743159000     -0.243960000
1        3.011632000     -0.242268000     -0.514289000
1        1.759406000      1.285926000      0.542214000
6        1.219520000      3.693786000      1.537097000
1        1.573274000      3.421369000      2.533016000
1        2.049963000      3.751474000      0.825260000
1        0.702996000      4.657620000      1.554969000
8        0.306290000      2.644635000      1.156660000
6       -3.387752000     -3.854776000      0.492025000
1       -3.138315000     -3.903275000      1.556079000
1       -4.377263000     -4.272198000      0.301913000
1       -2.621441000     -4.382616000     -0.082858000
8       -3.467477000     -2.479266000      0.063962000
20
22b-RC Energy = -5505.83722604 a. u. 
6        3.789484000      0.218079000     -0.557877000
6        2.923167000      1.260967000     -0.216416000
6        1.587432000      1.035544000      0.144461000
6        1.069285000     -0.274766000      0.095020000
6        1.982586000     -1.336194000     -0.147200000
6        3.324741000     -1.086934000     -0.481173000
1        3.275788000      2.287779000     -0.176195000
1        3.986228000     -1.929561000     -0.668223000
34      -0.765356000     -0.810643000      0.290881000
35      -1.868185000      1.247755000     -0.422659000
1        4.820188000      0.426086000     -0.826885000
6        1.479889000     -2.677667000      0.002958000
8        0.317962000     -2.875888000      0.386813000
6        0.867247000      2.186544000      0.775102000
8        1.220456000      3.341465000      0.647586000
1        0.042008000      1.905741000      1.452379000
1        2.137974000     -3.531866000     -0.224313000
8       -3.755963000     -1.565638000      0.032474000
1       -3.815070000     -0.598148000     -0.029877000
1       -3.441165000     -1.822544000     -0.848001000
20
22b-TS; Energy = -5505.80019595
6       -3.158262000      0.911678000     -0.660769000
6       -2.293519000     -0.154636000     -0.315856000
6       -0.996796000      0.079310000      0.240725000
6       -0.594671000      1.411765000      0.470826000
6       -1.469063000      2.437153000      0.106264000
6       -2.736282000      2.207024000     -0.459203000
1       -4.132611000      0.689084000     -1.086820000
1       -1.123858000      3.450408000      0.290397000
1       -3.372461000      3.045569000     -0.723594000
6        0.668846000      1.828103000      1.173016000
6       -2.602869000     -1.508396000     -0.528360000
8        0.979117000      2.997888000      1.280215000
8       -1.732887000     -2.383185000     -0.202779000
34      -0.058465000     -1.541818000      0.481581000
35       2.221428000      0.224339000     -1.136029000
8        1.941167000     -0.954442000      1.611194000
1        2.363766000     -0.537905000      0.778784000
1        2.403748000     -1.801036000      1.749339000
1       -3.539871000     -1.863604000     -0.960206000
1        1.235658000      1.033365000      1.670467000
20
22b-PC;  Energy= -5505.81119216 a. u. 
6       -3.903287000     -0.796570000     -0.053308000
6       -2.538950000     -1.132177000     -0.066491000
6       -1.534295000     -0.133644000     -0.015289000
6       -1.932708000      1.217156000     -0.075560000
6       -3.299441000      1.525641000     -0.033126000
6       -4.287453000      0.535761000     -0.001523000
1       -4.643375000     -1.592595000     -0.088075000
1       -3.568735000      2.577672000     -0.064665000
1       -5.337287000      0.810406000      0.021275000
6       -1.001702000      2.356146000     -0.367274000
6       -2.091611000     -2.501583000     -0.154875000
8       -1.276723000      3.510635000     -0.108489000
8       -0.884470000     -2.764135000     -0.227750000
34       0.265357000     -0.749086000      0.171996000
35       3.915615000      0.101610000     -0.158609000
8        0.954241000      0.919544000      0.773249000
1        2.665385000      0.735866000      0.282592000
1        0.934478000      0.852648000      1.743426000
1       -2.837915000     -3.313010000     -0.157652000
1       -0.088914000      2.088824000     -0.924853000

















