14
PyNO...Cl2 (E= -1243.31133248 a.u.)
Cl       2.962331000      7.839908000      9.928302000
Cl       3.433226000      9.740827000     10.449630000
O        3.953041000     11.993819000     11.247064000
N        3.636455000     12.011667000     12.482694000
C        2.341602000     11.886527000     12.862997000
H        1.650544000     11.770734000     12.041438000
C        4.596126000     12.150146000     13.429419000
H        5.596235000     12.232250000     13.030192000
C        4.276531000     12.179293000     14.766437000
H        5.077169000     12.295103000     15.485675000
C        1.987118000     11.906972000     14.191585000
H        0.940406000     11.802760000     14.446984000
C        2.956283000     12.056764000     15.170916000
H        2.690808000     12.075111000     16.219551000

20
2,6-Me2-PyNO...Cl2 (E= -1321.89493940 a.u.)symmetry c1
Cl       0.574808000      2.873478000      1.745943000
Cl       0.256439000      0.861344000      1.659303000
O        1.076763000      5.226853000      1.881972000
N        2.317792000      5.292502000      2.212262000
C        3.265182000      5.325228000      1.233426000
C        2.653482000      5.321131000      3.532575000
C        4.597238000      5.400377000      1.587870000
H        5.335878000      5.426305000      0.796929000
C        3.985501000      5.396270000      3.887131000
H        4.233431000      5.418962000      4.940632000
C        4.972567000      5.436597000      2.918806000
H        6.017292000      5.493198000      3.196866000
C        1.526265000      5.267963000      4.490703000
H        0.834747000      6.094182000      4.310228000
C        2.763136000      5.276048000     -0.158321000
H        2.072542000      6.102175000     -0.342699000
H        0.949772000      4.351370000      4.345971000
H        1.899002000      5.312061000      5.512951000
H        3.594512000      5.323174000     -0.860073000
H        2.191814000      4.359413000     -0.322073000

16
dioxane...Cl2 (E= -1227.53802045 a.u.)
O        3.544921000     -0.005860000      1.072099000
C        3.882461000      1.180767000      1.768805000
C        5.349384000      1.173746000      2.132170000
O        5.668008000      0.039316000      2.906578000
C        5.328487000     -1.140652000      2.213381000
C        3.861446000     -1.146650000      1.850455000
Cl       1.012616000      0.003228000      0.606751000
Cl      -0.973420000      0.014059000      0.324671000
H        3.607695000     -2.021261000      1.248920000
H        3.249232000     -1.152438000      2.762986000
H        5.934233000     -1.227650000      1.298942000
H        5.564370000     -1.979761000      2.870986000
H        3.644125000      2.015524000      1.107326000
H        3.271044000      1.261521000      2.678313000
H        5.956019000      1.185488000      1.214265000
H        5.600806000      2.052473000      2.729507000

14
PyNO...I2 (E= -918.689730259 a.u.)
I        1.182136000      5.854768000      0.578914000
I       -0.724977000      4.554884000      2.003935000
O        3.066921000      7.132323000     -0.625943000
N        3.875386000      7.631797000      0.237780000
C        3.511670000      8.710949000      0.967625000
H        2.518599000      9.076971000      0.752448000
C        4.368340000      9.257296000      1.894579000
H        4.038073000     10.120822000      2.457177000
C        5.622292000      8.702099000      2.094640000
H        6.306053000      9.121159000      2.820977000
C        5.974749000      7.592088000      1.342998000
H        6.938650000      7.114339000      1.461159000
C        5.090936000      7.070738000      0.427320000
H        5.278985000      6.207138000     -0.193436000

20
2,6-Me2-PyNO...I2 (E= -997.273932178 a.u.)
I        0.413845000      2.762418000      1.699697000
I       -0.232122000      0.123156000      1.524640000
O        1.112238000      5.212737000      1.888617000
N        2.358389000      5.312546000      2.222343000
C        3.301823000      5.366788000      1.242823000
C        2.686192000      5.363958000      3.542329000
C        4.631126000      5.478049000      1.598932000
H        5.370234000      5.519285000      0.809357000
C        4.015540000      5.475219000      3.898264000
H        4.261251000      5.514258000      4.951597000
C        5.001801000      5.531569000      2.930308000
H        6.044413000      5.615305000      3.209542000
C        1.560688000      5.297346000      4.501669000
H        0.841748000      6.094356000      4.299407000
C        2.806245000      5.302942000     -0.150676000
H        2.082083000      6.100027000     -0.333042000
H        1.016458000      4.356896000      4.385062000
H        1.931834000      5.380868000      5.521813000
H        3.637422000      5.388275000     -0.848729000
H        2.276953000      4.362633000     -0.323551000

14
PyNO...HCl (E= -783.893341063 a.u.)
O        2.801303000      5.587418000      3.280871000
H        2.335728000      5.133349000      1.937514000
N        4.045678000      5.280882000      3.408393000
C        4.478418000      4.738585000      4.568170000
H        3.702090000      4.600531000      5.306208000
C        5.801343000      4.409209000      4.744232000
H        6.105980000      3.981249000      5.690439000
C        6.711662000      4.621576000      3.720221000
H        7.755545000      4.364299000      3.842338000
C        6.247573000      5.170922000      2.536887000
H        6.911756000      5.356896000      1.702925000
C        4.917839000      5.498550000      2.398449000
H        4.480998000      5.925129000      1.507551000
Cl       2.064662000      4.663343000      0.678334000

20
2,6-Me2-PyNO...HCl (E= -862.476752719 a.u.)
Cl       0.938585000      2.311840000      1.408843000
O        0.253417000      2.311826000      4.137317000
N        1.433134000      2.309706000      4.686451000
C        3.911007000      2.305308000      5.854431000
H        4.889333000      2.303566000      6.318346000
C        3.278875000      3.497141000      5.550816000
H        3.745596000      4.449932000      5.764249000
C        2.032274000      3.498336000      4.956287000
C        1.282234000      4.717077000      4.575512000
H        1.115996000      4.734012000      3.495677000
H        1.835870000      5.605854000      4.874030000
H        0.294598000      4.717668000      5.041473000
H        0.499456000      2.311878000      2.732718000
C        3.276039000      1.115756000      5.547853000
H        3.740487000      0.161325000      5.758902000
C        2.029417000      1.118992000      4.953347000
C        1.276438000     -0.097044000      4.569723000
H        1.110483000     -0.111287000      3.489811000
H        1.827758000     -0.987836000      4.866514000
H        0.288679000     -0.096135000      5.035446000

12
C6ClH5 (E= -691.524440475 a.u.)
C       -4.809902000      1.823649000      0.000000000
C       -4.964354000      0.445922000      0.000000000
C       -3.854657000     -0.386157000      0.000000000
C       -2.581970000      0.165245000      0.000000000
C       -2.412035000      1.541149000      0.000000000
C       -3.531295000      2.358679000      0.000000000
H       -5.669012000      2.482281000      0.000000000
H       -5.962425000      0.023401000      0.000000000
H       -3.981411000     -1.462039000      0.000000000
H       -1.709409000     -0.477645000      0.000000000
H       -1.423389000      1.982114000      0.000000000
Cl      -3.329041000      4.075631000      0.000000000

12
C6ClF5 (E= -1187.44668643 a.u.)
C       -4.795886000      1.844691000      0.000000000
C       -4.961632000      0.469964000      0.000000000
C       -3.851433000     -0.358791000      0.000000000
C       -2.579033000      0.189268000      0.000000000
C       -2.420782000      1.564878000      0.000000000
C       -3.525689000      2.406278000      0.000000000
F       -5.867683000      2.617099000      0.000000000
F       -6.176103000     -0.053890000      0.000000000
F       -4.005970000     -1.670529000      0.000000000
F       -1.519541000     -0.602461000      0.000000000
F       -1.198831000      2.067074000      0.000000000
Cl      -3.326307000      4.098648000      0.000000000

12
NCS (E= -819.842420426 a.u.)
Cl       0.000000000      0.000000000      1.994751000
O        0.000000000      2.284369000      0.040278000
O        0.000000000     -2.284369000      0.040278000
N        0.000000000      0.000000000      0.326549000
C        0.000000000      1.181049000     -0.417625000
C        0.000000000      0.762585000     -1.869550000
H        0.877843000      1.198475000     -2.348742000
H       -0.877843000      1.198475000     -2.348742000
C        0.000000000     -0.762585000     -1.869550000
H        0.877843000     -1.198475000     -2.348742000
H       -0.877843000     -1.198475000     -2.348742000
C        0.000000000     -1.181049000     -0.417625000

24
PyNO...NIS optimized with ADF.
 I        1.10489645340440      -0.16119693180822       1.28029528807156
 O       -0.18233319819327       2.16752286383009      -0.70148281001285
 O        0.59205658987480      -2.28448364026073      -1.21710193945238
 N        0.32824089442695      -0.07038807876962      -0.67141965532101
 C       -0.15283994854884       1.08573453415506      -1.24339149814119
 C       -0.62869621833482       0.76775123948525      -2.64186210568606
 H       -0.07470679221418       1.38956569491950      -3.34514419491915
 H       -1.68041944039310       1.04317703027317      -2.72029142290583
 C       -0.37360210942436      -0.72093188686028      -2.81290657538666
 H        0.32329824153787      -0.95580642326487      -3.61739853912811
 H       -1.27944073294766      -1.30239455494650      -2.98497691320317
 C        0.23785581701574      -1.16341673599084      -1.50389871438270
 N        1.02025399675298      -0.12418304210905       4.46075875957667
 C       -0.29380418462453       1.27612720792049       5.83627727153952
 H       -0.53914591279400       2.27926946463472       6.15530991635661
 C        0.40351356159773      -1.21360980511529       4.95384593222520
 H        0.74525325148471      -2.15242727018685       4.54565038377856
 C       -0.93813802358235       0.16958105782867       6.36378659253648
 C        0.68273997378064       1.10795529370442       4.88308090603257
 H        1.23479089140934       1.91269740931903       4.42219866206733
 C       -0.57746756545105      -1.08785850249393       5.90920481766854
 H       -1.05087896447788      -1.98316069954838       6.28686089292540
 H       -1.70776363484694       0.28518696813866       7.11451006197245
 O        1.96312405471034      -0.26471219285450       3.56213787563251

30
2,6-Me2-PyNO...NIS optimized with ADF.
I      -0.24465996      -0.05394715       1.74054210
O      -1.67616681       1.84769765      -0.57766150
O       1.50866601      -1.39463094      -0.74106813
N      -0.10902475       0.18591389      -0.34958053
C      -0.85993609       1.09498910      -1.05965157
C      -0.49031818       0.98701361      -2.52111736
H      -0.13970472       1.96113880      -2.86220607
H      -1.38956769       0.74648750      -3.08831008
C       0.57345699      -0.09735044      -2.57596218
H       1.53582767       0.25246300      -2.94961773
H       0.28560156      -0.96218562      -3.17382881
C       0.74818912      -0.54259517      -1.14230406
N       0.56261367       0.23094861       4.83230651
C       1.42642198       2.09698402       5.98268141
H       1.29625349       3.11769913       6.31466144
C       1.67329471      -0.49974159       5.10676493
C       2.57708006       1.38987058       6.27451503
C       0.40916819       1.51162012       5.25585724
C       2.69051291       0.08521209       5.83398009
H       3.57192513      -0.50384917       6.04641616
H       3.37515400       1.84933194       6.84238721
O      -0.40991262      -0.33052745       4.15226585
C       1.70611805      -1.89513728       4.61058945
H       2.63258327      -2.37390046       4.91849775
H       0.85548229      -2.45689452       5.00028013
H       1.62958677      -1.92182038       3.52221042
C      -0.86253487       2.19093694       4.91544463
H      -1.71067137       1.62903496       5.31040676
H      -0.86547538       3.19628818       5.32979086
H      -0.99659544       2.24473405       3.83375200
