2
dinitrogen: E= -109.5731427 hartrees, G_corr= -0.012963 hartrees, no imaginary frequencies
N          0.00000        0.00000        0.55442
N          0.00000        0.00000       -0.55442

30
1-decene: E= -393.304453192 hartrees, G_corr= 0.233593 hartrees, no imaginary frequencies
 C    -5.600191     0.422362     0.096828
 C    -4.333486    -0.441119     0.109295
 H    -6.512262    -0.195161     0.175849
 H    -5.671591     1.010796    -0.836342
 H    -5.603071     1.136957     0.940329
 C    -3.038287     0.376523     0.001079
 H    -4.372763    -1.169500    -0.724417
 H    -4.304631    -1.044121     1.038111
 C    -1.765676    -0.481124     0.013140
 H    -2.995617     1.105817     0.834907
 H    -3.063672     0.980192    -0.928399
 C    -0.471535     0.336896    -0.095307
 H    -1.808082    -1.210371    -0.820503
 H    -1.739855    -1.084300     0.942675
 C     0.800669    -0.521446    -0.082481
 H    -0.428655     1.066164     0.738085
 H    -0.496605     0.939723    -1.025030
 C     2.093309     0.298451    -0.190239
 H     0.759336    -1.250819    -0.916060
 H     0.826078    -1.124045     0.847310
 C     3.368332    -0.569336    -0.171550
 H     2.142310     1.027666     0.641223
 H     2.071901     0.897423    -1.122178
 C     4.630841     0.236811    -0.318656
 H     3.303688    -1.302709    -1.001436
 H     3.405339    -1.155463     0.765916
 C     5.610967     0.320522     0.593969
 H     4.725217     0.811038    -1.253472
 H     5.559057    -0.230663     1.542209
 H     6.501713     0.937497     0.428474

17
p-tolyl azide: E= -435.3684083 hartrees, G_corr= 0.093289 hartrees, no imaginary frequencies
C         -0.94351       -1.88888        0.00000
C         -1.83917       -0.79814        0.00000
C         -1.38332        0.52228        0.00000
C          0.00000        0.78753        0.00000
C          0.91219       -0.28514        0.00000
C          0.43504       -1.60186        0.00000
H         -2.91926       -0.98672        0.00000
H         -2.08310        1.36316        0.00000
H          1.99060       -0.09190        0.00000
H          1.15686       -2.42705        0.00000
C         -1.45367       -3.31316        0.00000
H         -2.07980       -3.51441        0.88885
H         -0.62267       -4.03776        0.00000
H         -2.07980       -3.51441       -0.88885
N          0.38652        2.15223        0.00000
N          1.58116        2.46486        0.00000
N          2.64259        2.90768        0.00000

17
o-tolyl azide: E= -435.369763 hartrees, G_corr= 0.095487 hartrees, no imaginary frequencies
C          0.91037        0.92456        0.00001
C          2.19620        0.35964        0.00018
C         -0.19467        0.03875       -0.00015
C         -0.01037       -1.35684       -0.00022
C          1.28419       -1.88779       -0.00009
C          2.39243       -1.02926        0.00014
H          3.40766       -1.43853        0.00028
H          1.42329       -2.97384       -0.00014
H         -0.88142       -2.02105       -0.00032
H          3.06260        1.03069        0.00036
C          0.69005        2.41632       -0.00010
H          1.65081        2.95575        0.00068
H          0.10836        2.73065        0.88485
H          0.10973        2.73089       -0.88588
N         -1.47820        0.64627       -0.00003
N         -2.49707       -0.05041        0.00006
N         -3.52334       -0.56827        0.00019

23
mesityl azide: E= -514.0409681 hartrees, G_corr= 0.142603 hartrees, no imaginary frequencies
N          1.82933        0.74651       -0.04422
C          0.48997        0.28728       -0.02174
C         -0.47140        1.33176       -0.01174
C         -1.83000        0.99437        0.00557
C         -2.26644       -0.34304        0.01238
H         -2.56941        1.80428        0.01375
C         -1.28819       -1.34922       -0.00459
C          0.09035       -1.07291       -0.02385
H         -1.60241       -2.40005       -0.00677
C         -3.74007       -0.67826        0.04430
H         -4.28596       -0.16195       -0.76588
H         -4.19995       -0.36017        0.99862
H         -3.90818       -1.76222       -0.06627
N          2.84226        0.05037        0.03073
N          3.89486       -0.41435        0.09037
C         -0.01903        2.77132       -0.01982
H          0.61482        2.99292        0.85733
H          0.59455        2.98929       -0.91215
H         -0.88389        3.45411       -0.01129
C          1.07911       -2.21694       -0.05563
H          1.73919       -2.16955       -0.94013
H          1.72874       -2.23271        0.83771
H          0.54152       -3.17775       -0.09233

45
p-tolyl decyl aziridine (S=0): E= -719.1742179 hartrees, G_corr= 0.345149 hartrees, no imaginary frequencies
C         -7.86385        1.98388       -0.22303
C         -7.01499        0.70902       -0.28995
H         -8.92914        1.77223       -0.42255
H         -7.52337        2.72819       -0.96613
H         -7.79524        2.45590        0.77430
C         -5.52388        0.95549       -0.01867
H         -7.12891        0.23937       -1.28673
H         -7.39853       -0.03085        0.43989
C         -4.66771       -0.31651       -0.08382
H         -5.40646        1.42469        0.97887
H         -5.13675        1.69453       -0.74862
C         -3.17735       -0.06950        0.18661
H         -4.78501       -0.78567       -1.08111
H         -5.05424       -1.05544        0.64640
C         -2.32171       -1.34196        0.12224
H         -3.05933        0.40030        1.18357
H         -2.78959        0.66783       -0.54417
C         -0.83178       -1.08997        0.38732
H         -2.43980       -1.81236       -0.87415
H         -2.70628       -2.07985        0.85451
C          0.02959       -2.35941        0.31174
H         -0.71054       -0.62214        1.38490
H         -0.44332       -0.35966       -0.34819
C          1.49503       -2.08132        0.57644
H         -0.07075       -2.81608       -0.69001
H         -0.33234       -3.10620        1.04526
C          2.61083       -2.82401       -0.09597
N          2.26372       -1.46934       -0.50167
H          1.72552       -1.71087        1.58952
H          2.38694       -3.61537       -0.82361
H          3.54186       -2.96221        0.47321
C          3.13206       -0.38116       -0.28449
C          4.46926       -0.42509       -0.72630
C          5.30365        0.68776       -0.56770
H          4.84979       -1.33772       -1.19701
C          4.84424        1.87565        0.03168
H          6.34179        0.62856       -0.91600
C          3.50638        1.90427        0.47420
C          2.65991        0.80194        0.32184
H          3.11748        2.81069        0.95366
H          1.62372        0.84829        0.67228
C          5.74134        3.08468        0.17538
H          6.80642        2.80451        0.11078
H          5.57869        3.59576        1.14067
H          5.54515        3.82635       -0.62291
 
87
Bare Catalyst: E= -3324.507547 hartrees, G_corr= 0.624389 hartrees, no imaginary frequencies
Fe         0.12310       -0.36078        0.06553
C          1.66307       -0.42373       -1.14591
N          1.86229       -1.27440       -2.19546
N          2.65830        0.50552       -1.28756
C         -0.93551       -1.26560       -1.39672
N         -2.25925       -1.26684       -1.76917
N         -0.36211       -2.11218       -2.32275
C         -1.46127        0.00612        1.17418
C          1.27519       -0.20003        1.72567
N         -2.63931        0.63213        0.86606
N         -1.53067       -0.15742        2.53257
N          2.58122        0.15684        1.96022
C          2.89223        0.11306        3.31288
N          0.79951       -0.46128        2.98854
C          1.76242       -0.27885        3.96920
C          2.95737       -0.90477       -2.97333
C          3.46233        0.22130       -2.39142
C         -1.28529       -2.62537       -3.21956
C         -2.48726       -2.08778       -2.86626
C         -2.71233        0.34802        3.06553
C         -3.41106        0.84757        2.00745
C         -3.23880        0.76145       -0.48657
C         -0.55009       -0.94246        3.25709
C          1.05413       -2.46673       -2.33780
C          3.09477        1.38983       -0.20291
C          3.63064        0.52240        0.98947
H          3.98139        1.91207       -0.59512
C          2.08966        2.42081        0.26827
H          4.30301        1.19063        1.54985
C          4.43266       -0.67714        0.51150
C         -3.43060       -0.63939       -1.12132
C         -4.07992       -1.59092       -0.11998
H         -4.13602       -0.46333       -1.94937
C         -5.46065       -1.47104        0.12244
C         -3.32955       -2.52243        0.61790
C         -3.95015       -3.31176        1.59659
C         -6.08012       -2.26018        1.10057
C         -5.32411       -3.17825        1.84414
C          3.88002       -1.96734        0.44351
C          5.74570       -0.46342        0.05167
C          6.48916       -1.52156       -0.48677
C          5.92682       -2.80398       -0.56882
C          4.62509       -3.02583       -0.09610
C          0.72252        2.36037       -0.04591
C         -0.17600        3.28026        0.51686
C          0.28326        4.26867        1.39393
C          1.65141        4.34816        1.69699
C          2.54702        3.42960        1.13676
H         -2.25915       -2.64049        0.41863
H         -6.06154       -0.76472       -0.46351
H         -7.15667       -2.16654        1.27318
H         -3.36248       -4.04596        2.15748
H         -5.80892       -3.80080        2.60237
H          6.19680        0.53373        0.12264
H          2.87081       -2.14817        0.82793
H          4.19578       -4.03269       -0.12919
H          7.51295       -1.34699       -0.83156
H          6.51043       -3.63294       -0.98089
H          0.35751        1.65530       -0.81107
H          2.02374        5.13161        2.36415
H          3.61432        3.50715        1.37436
H         -1.23241        3.22980        0.24727
H         -0.41801        4.98913        1.82574
H         -4.38814        1.32399        1.96472
H         -2.95181        0.30137        4.12631
H         -3.47861       -2.21771       -3.29637
H         -1.01634       -3.31543       -4.01772
H          4.31772        0.83686       -2.66154
H          3.27839       -1.46473       -3.84962
H          1.56813       -0.43751        5.02870
H          3.88233        0.36402        3.68890
C         -2.71373        1.90265       -1.34809
H         -4.27801        1.03954       -0.25568
C         -1.70264        1.79120       -2.32139
C         -3.32275        3.16180       -1.15246
C         -1.29451        2.91693       -3.05291
C         -2.91380        4.28475       -1.88032
C         -1.88952        4.16515       -2.83132
H         -1.22302        0.83308       -2.52566
H         -4.13192        3.26322       -0.41966
H         -3.40124        5.24993       -1.71248
H         -0.50718        2.81226       -3.80604
H         -1.56821        5.03860       -3.40676
H          1.27364       -3.16292       -1.51040
H          1.28534       -2.95688       -3.29270
H         -0.74571       -0.85892        4.33432
H         -0.63230       -2.00121        2.95722
 
104
alpha-bound p-tolyl azide: E= -3759.895245 hartrees, G_corr= 0.744175 hartrees, no imaginary frequencies
Fe         0.11687       -0.80751        0.02031
C          1.72340       -1.01063       -1.14536
N          1.86622       -1.94720       -2.13731
N          2.83254       -0.21232       -1.31945
C         -0.95432       -1.86718       -1.35121
N         -2.29146       -1.97226       -1.66713
N         -0.37666       -2.75419       -2.23400
C         -1.49104       -0.57103        1.15509
C          1.27464       -0.65870        1.68640
N         -2.71184        0.00082        0.88221
N         -1.53468       -0.75847        2.51351
N          2.57297       -0.27320        1.93305
C          2.87358       -0.30556        3.29154
N          0.80190       -0.93017        2.95268
C          1.75040       -0.72076        3.94065
C          3.00920       -1.75448       -2.90561
C          3.61893       -0.65664       -2.38354
C         -1.29870       -3.38053       -3.05598
C         -2.51360       -2.88319       -2.69459
C         -2.72161       -0.30813        3.08206
C         -3.46397        0.16809        2.04573
C         -3.41057       -0.00038       -0.42505
C         -0.51042       -1.50457        3.20794
C          1.02884       -3.12227       -2.20215
C          3.43955        0.68553       -0.31198
C          3.70271       -0.08307        1.00046
H          4.46776        0.80042       -0.69489
C          2.91319        2.10936       -0.23139
H          4.40724        0.55727        1.55509
C          4.39817       -1.41146        0.70498
C         -3.48429       -1.43843       -0.97969
C         -3.96949       -2.40355        0.10075
H         -4.25206       -1.38615       -1.76875
C         -5.33064       -2.38172        0.45724
C         -3.09262       -3.25703        0.79114
C         -3.56738       -4.06231        1.83677
C         -5.80452       -3.18633        1.50158
C         -4.92147       -4.02384        2.19885
C          3.70760       -2.63503        0.69420
C          5.76262       -1.38951        0.36140
C          6.42218       -2.56967       -0.00612
C          5.72374       -3.78567       -0.03118
C          4.36821       -3.81624        0.32622
C          2.82445        2.84717       -1.42962
C          2.57770        4.22363       -1.40078
C          2.43050        4.88624       -0.17178
C          2.50597        4.15975        1.02106
C          2.74202        2.77699        0.99263
H         -2.03664       -3.30084        0.50452
H         -6.03137       -1.74031       -0.09127
H         -6.86710       -3.16809        1.76257
H         -2.88061       -4.73628        2.35973
H         -5.29253       -4.65907        3.00902
H          6.32054       -0.44549        0.39019
H          2.65162       -2.66777        0.98240
H          3.82648       -4.76799        0.33473
H          7.48582       -2.54072       -0.26176
H          6.24008       -4.70924       -0.31038
H          2.97487        2.34599       -2.39224
H          2.38035        4.66552        1.98278
H          2.80065        2.23391        1.93905
H          2.52220        4.78486       -2.33883
H          2.25549        5.96593       -0.14751
H         -4.46477        0.59392        2.02805
H         -2.93287       -0.37851        4.14727
H         -3.51174       -3.09639       -3.07249
H         -1.01842       -4.11160       -3.81252
H          4.54352       -0.15677       -2.66421
H          3.28187       -2.40434       -3.73486
H          1.55208       -0.88553        4.99842
H          3.85854       -0.04141        3.67210
C         -3.12960        1.13237       -1.40246
H         -4.45826        0.16322       -0.12409
C         -3.41301        2.44423       -0.97116
C         -2.83238        0.91437       -2.75996
C         -3.41050        3.50930       -1.87724
C         -2.81358        1.98717       -3.66533
C         -3.11167        3.28411       -3.22973
H         -3.65104        2.63282        0.08160
H         -2.62092       -0.08997       -3.13329
H         -2.57905        1.79981       -4.71748
H         -3.12048        4.11515       -3.94173
N         -0.04829        1.23154       -0.58996
C         -0.35333        2.43218        0.14050
C         -0.57075        3.65659       -0.50767
C         -0.88771        4.79030        0.24492
C         -0.44185        2.35550        1.53738
C         -0.76930        3.49725        2.27486
C         -0.99813        4.73861        1.64840
H         -3.64688        4.51817       -1.52586
H         -0.24016        1.40980        2.03923
H         -0.50510        3.72641       -1.59631
H         -1.05660        5.73909       -0.27553
H         -0.83922        3.42334        3.36545
C         -1.31251        5.97811        2.45036
H         -1.71337        5.72624        3.44535
H         -2.04324        6.61988        1.93057
H         -0.39904        6.58343        2.60307
H          1.26680       -3.68538       -3.11432
H          1.22394       -3.76139       -1.32316
H         -0.70710       -1.47341        4.28774
H         -0.52560       -2.55455        2.86828
N          0.13476        1.33703       -1.82427
N          0.32368        1.28098       -2.95145
 
102
p-tolyl imide (S=1): E= -3650.349709 hartrees, G_corr= 0.735353 hartrees, no imaginary frequencies
Fe         0.10245       -0.66304       -0.01738
C          1.71273       -1.03679       -1.13540
N          1.88429       -2.12140       -1.95825
N          2.83585       -0.28869       -1.36871
C         -0.93613       -1.98410       -1.21754
N         -2.24083       -2.01013       -1.65585
N         -0.34337       -2.96296       -1.97669
C         -1.52890       -0.45645        1.04674
C          1.20452       -0.62749        1.59829
N         -2.70480        0.13875        0.69694
N         -1.63057       -0.63490        2.39479
N          2.46379       -0.13154        1.84719
C          2.71649       -0.06562        3.21657
N          0.69877       -0.85283        2.86168
C          1.60496       -0.51588        3.85945
C          3.06804       -2.05460       -2.68915
C          3.66884       -0.89387       -2.31059
C         -1.22726       -3.57946       -2.84801
C         -2.42951       -2.97207       -2.64228
C         -2.84386       -0.16455        2.89412
C         -3.52087        0.32003        1.81442
C         -3.28135        0.15370       -0.67331
C         -0.62850       -1.39048        3.12188
C          1.06010       -3.30870       -1.85061
C          3.38868        0.71290       -0.43962
C          3.62276        0.05649        0.94460
H          4.42817        0.82625       -0.79507
C          2.80345        2.10965       -0.51745
H          4.27150        0.76340        1.48495
C          4.38959       -1.25455        0.77342
C         -3.44642       -1.31181       -1.15591
C         -4.14595       -2.14845       -0.08788
H         -4.10338       -1.23613       -2.03740
C         -5.53008       -1.97910        0.10091
C         -3.43778       -3.01766        0.75908
C         -4.10147       -3.69178        1.79420
C         -6.19293       -2.65392        1.13438
C         -5.47779       -3.50656        1.98838
C          3.75786       -2.50743        0.84015
C          5.76085       -1.19276        0.46299
C          6.48391       -2.36393        0.20176
C          5.84340       -3.61079        0.25127
C          4.48181       -3.67984        0.57835
C          2.41472        2.61015       -1.77390
C          2.09709        3.96363       -1.92776
C          2.16197        4.83290       -0.82760
C          2.52265        4.33484        0.43011
C          2.84367        2.97856        0.58515
H         -2.36572       -3.17776        0.60287
H         -6.09910       -1.32325       -0.56937
H         -7.27149       -2.52288        1.26522
H         -3.54571       -4.37787        2.44188
H         -5.99650       -4.03961        2.79107
H          6.27385       -0.22365        0.43291
H          2.69767       -2.57099        1.10726
H          3.98485       -4.65333        0.64643
H          7.55176       -2.30284       -0.02955
H          6.40925       -4.52653        0.05449
H          2.37063        1.93721       -2.63633
H          2.55677        5.00102        1.29722
H          3.12978        2.61497        1.57657
H          1.80338        4.34371       -2.91128
H          1.92036        5.89299       -0.94954
H         -4.51072        0.76494        1.74089
H         -3.11353       -0.22118        3.94682
H         -3.40014       -3.14111       -3.10443
H         -0.93310       -4.38056       -3.52404
H          4.61113       -0.44588       -2.61883
H          3.36963       -2.82451       -3.39670
H          1.38667       -0.63415        4.91932
H          3.67260        0.27638        3.60798
C         -2.78329        1.17269       -1.69116
H         -4.32458        0.44568       -0.48219
C         -3.48416        2.39471       -1.74904
C         -1.76535        0.93867       -2.63586
C         -3.18619        3.35741       -2.72128
C         -1.46853        1.89953       -3.61290
C         -2.17682        3.10900       -3.66228
H         -4.28673        2.59210       -1.02905
H         -1.19052        0.01338       -2.62261
H         -0.67970        1.69622       -4.34401
H         -1.94868        3.85030       -4.43448
N          0.08535        1.03904       -0.17100
C         -0.23309        2.20767        0.41785
C         -0.65481        3.31056       -0.38514
C         -1.06347        4.49915        0.21092
C         -0.20558        2.38917        1.83805
C         -0.58319        3.60081        2.40258
C         -1.02893        4.68542        1.60922
H         -3.75118        4.29406       -2.75055
H          0.13497        1.56818        2.47047
H         -0.67083        3.19092       -1.46789
H         -1.40625        5.31768       -0.43158
H         -0.53747        3.71769        3.49133
C         -1.41285        6.00097        2.23524
H         -1.86139        5.85989        3.23278
H         -2.12374        6.55786        1.60349
H         -0.51968        6.64186        2.36796
H          1.32827       -4.00988       -2.65167
H          1.23717       -3.78990       -0.87333
H         -0.83127       -1.32544        4.19876
H         -0.66831       -2.44757        2.80798

102
p-tolyl imide (S=0): E= -3650.35652 hartrees, G_corr= 0.739749 hartrees, no imaginary frequencies
Fe         0.13588       -0.52480       -0.08929
C          1.73783       -1.05402       -1.13803
N          1.94684       -2.21683       -1.82588
N          2.84827       -0.30850       -1.42478
C         -0.87435       -1.99112       -1.11074
N         -2.16522       -2.02693       -1.60512
N         -0.27516       -3.03386       -1.78193
C         -1.47723       -0.46088        1.00396
C          1.22363       -0.63155        1.48900
N         -2.69394        0.08435        0.70078
N         -1.56243       -0.74814        2.33437
N          2.46201       -0.06044        1.74249
C          2.72653       -0.02510        3.11469
N          0.76237       -0.93371        2.75376
C          1.65473       -0.56136        3.75503
C          3.14118       -2.20170       -2.54062
C          3.71028       -0.99064       -2.28424
C         -1.13510       -3.68841       -2.65391
C         -2.33026       -3.05234       -2.53621
C         -2.79849       -0.38802        2.87033
C         -3.51272        0.13059        1.83278
C         -3.29368        0.11143       -0.65870
C         -0.53152       -1.53985        2.98064
C          1.11521       -3.38262       -1.59353
C          3.34687        0.77819       -0.56650
C          3.61433        0.20685        0.85225
H          4.37464        0.94200       -0.93583
C          2.65689        2.11993       -0.71953
H          4.18915        0.98850        1.37373
C          4.49734       -1.03671        0.73973
C         -3.40523       -1.34871       -1.16560
C         -4.13355       -2.20797       -0.13362
H         -4.02269       -1.28046       -2.07640
C         -5.52487       -2.05757        0.01318
C         -3.44323       -3.08522        0.71936
C         -4.13149       -3.78532        1.72041
C         -6.21258       -2.75841        1.01258
C         -5.51524       -3.61897        1.87360
C          3.97517       -2.33313        0.87992
C          5.85639       -0.87480        0.41254
C          6.67518       -1.99269        0.20569
C          6.14317       -3.28502        0.32672
C          4.79450       -3.45205        0.67146
C          2.07286        2.45933       -1.95430
C          1.62661        3.76399       -2.19059
C          1.75386        4.74343       -1.19433
C          2.31612        4.40590        0.04500
C          2.76689        3.10062        0.28108
H         -2.36419       -3.22734        0.59765
H         -6.07990       -1.39609       -0.66340
H         -7.29625       -2.64178        1.11108
H         -3.58825       -4.47511        2.37467
H         -6.05310       -4.17181        2.64989
H          6.28508        0.13137        0.32660
H          2.92557       -2.47114        1.16003
H          4.38237       -4.45916        0.79367
H          7.73276       -1.85406       -0.03907
H          6.78366       -4.15857        0.17122
H          1.97553        1.69844       -2.73444
H          2.40798        5.16102        0.83137
H          3.21108        2.86285        1.25233
H          1.17970        4.01785       -3.15662
H          1.41176        5.76588       -1.38096
H         -4.53217        0.50774        1.79183
H         -3.05631       -0.54332        3.91598
H         -3.28741       -3.24062       -3.01818
H         -0.82652       -4.53390       -3.26621
H          4.64776       -0.55645       -2.62500
H          3.47334       -3.03806       -3.15246
H          1.45628       -0.72538        4.81264
H          3.66787        0.35568        3.50592
C         -2.84003        1.16129       -1.66146
H         -4.34346        0.36429       -0.44913
C         -3.58280        2.35883       -1.70356
C         -1.81037        0.97340       -2.60260
C         -3.30281        3.35135       -2.65146
C         -1.53059        1.96385       -3.55423
C         -2.27156        3.15474       -3.58179
H         -4.40019        2.51340       -0.98977
H         -1.21692        0.05845       -2.60372
H         -0.73193        1.79879       -4.28427
H         -2.05605        3.92001       -4.33413
N          0.02861        1.13578       -0.16179
C         -0.27641        2.26335        0.53789
C         -0.87608        3.34927       -0.15860
C         -1.25774        4.50094        0.52671
C         -0.04619        2.39869        1.94052
C         -0.42365        3.55713        2.60255
C         -1.04159        4.63415        1.91311
H         -3.89792        4.26949       -2.67184
H          0.42428        1.57925        2.48597
H         -1.02816        3.25660       -1.23349
H         -1.72932        5.32049       -0.02548
H         -0.24445        3.64567        3.67970
C         -1.42818        5.88779        2.64953
H         -1.97188        5.65128        3.58080
H         -2.05420        6.54899        2.03082
H         -0.52355        6.45296        2.94430
H          1.39064       -4.17643       -2.30003
H          1.27371       -3.73608       -0.55997
H         -0.72659       -1.59038        4.05979
H         -0.54229       -2.55743        2.55207

 
104
p-tolyl imide formation TS: E= -3759.859695 hartrees, G_corr= 0.741508 hartrees, 1 imaginary frequency at 696.7002i cm^{-1}
C         -0.97867        4.54439        1.62480
C         -0.88846        4.53908        0.21915
C         -0.58656        3.38306       -0.49622
C         -0.35141        2.16105        0.17064
C         -0.41540        2.15887        1.58565
C         -0.73595        3.32347        2.28476
N         -0.07555        0.95780       -0.50059
Fe         0.13340       -0.78649        0.01644
C          1.34174       -0.67965        1.63345
N          2.61739       -0.22454        1.87990
C          2.94794       -0.31933        3.22944
C          1.87411       -0.85606        3.87031
N          0.91927       -1.06963        2.88810
C          3.73541        0.04224        0.95152
C          4.53749       -1.23392        0.69814
C          3.93699       -2.50395        0.67571
C          4.69401       -3.63748        0.34660
C          6.05633       -3.51159        0.03919
C          6.66381       -2.24788        0.07296
C          5.90786       -1.11497        0.40220
C         -0.33594       -1.76159        3.12913
N         -1.43621       -1.02877        2.54424
C         -1.45592       -0.69195        1.21503
N         -2.70529       -0.14797        1.05296
C         -3.41587       -0.14320        2.25180
C         -2.61443       -0.69816        3.20204
C         -3.45091        0.03418       -0.21490
C         -3.26572        1.32649       -0.99457
C         -3.68099        2.52079       -0.37315
C         -3.75462        3.71345       -1.09842
C         -3.40639        3.73224       -2.45791
C         -2.97762        2.55295       -3.07998
C         -2.91607        1.35258       -2.35441
C         -1.28197        5.81136        2.38495
C          1.73407       -1.02126       -1.15875
N          1.85877       -1.94434       -2.16336
C          2.99118       -1.75065       -2.94218
C          3.61222       -0.66013       -2.41425
N          2.83940       -0.22437       -1.34079
C          0.94292       -3.05267       -2.30457
N         -0.42933       -2.57707       -2.34780
C         -0.97757       -1.74637       -1.39419
N         -2.30934       -1.72991       -1.75018
C         -2.55245       -2.51262       -2.87591
C         -1.36233       -3.05259       -3.25479
C          3.42076        0.74038       -0.38339
C          2.84314        2.14606       -0.35117
C          2.71288        2.83732       -1.57206
C          2.44857        4.21120       -1.58665
C          2.32429        4.91575       -0.37943
C          2.43002        4.23228        0.83698
C          2.68241        2.85246        0.85225
C         -3.50329       -1.29429       -0.99415
C         -3.99545       -2.41580       -0.07834
C         -5.36779       -2.47465        0.22751
C         -5.85415       -3.42778        1.13188
C         -4.97227       -4.33414        1.73859
C         -3.60603       -4.28984        1.42647
C         -3.11914       -3.33605        0.52096
N          0.09967        1.28759       -2.03162
N          0.32034        0.70664       -2.98801
H          4.43782        0.88066       -0.78697
H          4.38061        0.75355        1.49154
H         -4.26642       -1.11990       -1.76976
H         -2.05277       -3.31474        0.27216
H         -6.06671       -1.77807       -0.25174
H         -6.92501       -3.47000        1.35329
H         -2.91828       -5.01164        1.87938
H         -5.35239       -5.08394        2.43919
H          6.39343       -0.13199        0.43779
H          2.87553       -2.61042        0.92371
H          4.22186       -4.62540        0.34254
H          7.73102       -2.14432       -0.14586
H          6.64771       -4.39781       -0.21058
H          2.85080        2.30424       -2.51926
H          2.31670        4.77002        1.78275
H          2.76572        2.34313        1.81576
H          2.36302        4.73741       -2.54251
H          2.13886        5.99402       -0.38948
H         -4.43381        0.23472        2.31599
H         -2.78008       -0.89758        4.25900
H         -3.54942       -2.62052       -3.29875
H         -1.10441       -3.71784       -4.07703
H          4.53612       -0.16125       -2.69886
H          3.24908       -2.39062       -3.78375
H          1.71232       -1.10436        4.91787
H          3.92189       -0.01320        3.60656
H         -4.49053        0.09550        0.14473
H         -3.96219        2.51668        0.68590
H         -2.60522        0.43897       -2.86660
H         -2.70620        2.55711       -4.14030
H         -3.47647        4.66188       -3.03114
H         -4.09169        4.62907       -0.60342
H         -0.20242        1.24184        2.13314
H         -0.54578        3.41510       -1.58699
H         -1.06608        5.46604       -0.33644
H         -0.78386        3.28340        3.37865
H         -2.06096        6.40709        1.87945
H         -0.38142        6.45082        2.45400
H         -1.61713        5.59797        3.41270
H          1.16259       -3.58574       -3.23875
H          1.06642       -3.74716       -1.45598
H         -0.49217       -1.84658        4.21248
H         -0.29079       -2.77380        2.69189
 
132
p-tolyl decyl radical: E= -4043.649611 hartrees, G_corr= 0.987567 hartrees, no imaginary frequencies
Fe         1.38383        0.12437       -0.44872
C          2.68690       -1.21446        0.31493
N          3.97110       -0.90636        0.70185
N          2.53689       -2.51023        0.76649
C          2.65435        1.68572        0.11872
N          2.48278        3.01997        0.43114
N          3.97664        1.47783        0.45032
C          0.18433        1.48609       -1.31797
C          1.00363       -1.22757       -1.99057
N         -0.47245        2.60743       -0.84620
N         -0.31846        1.35893       -2.59511
N          1.05767       -2.60299       -2.12016
C          0.54317       -3.02535       -3.34468
N          0.43594       -0.84590       -3.18648
C          0.15001       -1.91461       -4.02285
C          4.58895       -1.93924        1.39960
C          3.68114       -2.94912        1.43702
C          4.60066        2.61200        0.94711
C          3.65278        3.58624        0.93542
C         -1.25554        2.33669       -2.90844
C         -1.34840        3.12162       -1.80376
C         -0.07440        3.51430        0.26850
C          0.30838        0.53515       -3.60948
C          4.68685        0.24107        0.18347
C          1.61228       -3.54037        0.23194
C          1.74139       -3.63586       -1.30665
H          2.11014       -4.47618        0.54100
C          0.21727       -3.65554        0.84005
H          1.20691       -4.56622       -1.55782
C          3.19571       -3.83036       -1.75241
C          1.39371        3.97307        0.10915
C          1.63367        4.63294       -1.25534
H          1.49651        4.75962        0.87494
C          1.17219        5.95045       -1.45047
C          2.28034        3.97408       -2.31625
C          2.45149        4.61690       -3.55244
C          1.33939        6.59016       -2.68617
C          1.97791        5.92289       -3.74230
C          3.95904       -2.80326       -2.33519
C          3.78636       -5.09644       -1.56447
C          5.11854       -5.32532       -1.93410
C          5.87664       -4.29250       -2.50594
C          5.29212       -3.03463       -2.71039
H         -1.95082        4.00845       -1.61776
H         -1.75694        2.38993       -3.87341
H          3.70803        4.63274        1.22993
H          5.64463        2.62876        1.25647
H          3.74892       -3.94566        1.86925
H          5.60253       -1.86736        1.79043
H         -0.29710       -1.79507       -5.00861
H          0.51265       -4.07608       -3.62818
C         -0.58933        3.24381        1.68178
H         -0.59856        4.44177       -0.01309
C         -1.98036        3.36078        1.89826
C          0.25392        3.11538        2.79823
C         -2.51473        3.32172        3.19090
C         -0.27946        3.09566        4.09751
C         -1.66082        3.19372        4.29826
C          0.07610       -3.56319        2.23859
C         -1.13756       -3.89208        2.85707
C         -2.23123       -4.32083        2.08940
C         -2.10343       -4.40899        0.69624
C         -0.88739       -4.08239        0.07636
C          0.18477       -0.22268        2.34642
C         -0.88179       -0.51902        3.25185
C          1.44927        0.07800        2.93933
C         -0.67558       -0.53497        4.63292
H         -1.88383       -0.73539        2.87756
C          1.64268        0.03348        4.31622
H          2.28227        0.33928        2.28495
C          0.58693       -0.27813        5.20679
H         -1.52481       -0.76084        5.28820
H          2.63744        0.25395        4.72163
C          0.81073       -0.34784        6.69731
H          1.26745       -1.31560        6.98149
H          1.49879        0.44375        7.04137
H         -0.13577       -0.25491        7.25430
N          0.04354       -0.24684        0.97179
C         -1.26277       -0.72986        0.45651
C         -2.34339        0.28921        0.47719
C         -3.44589        0.33606       -0.52559
C         -4.79457       -0.19922        0.04657
C         -5.94674       -0.11594       -0.96744
C         -7.27991       -0.64617       -0.41485
H         -1.10245       -1.08028       -0.57979
H         -1.56032       -1.63731        1.02616
H         -2.38001        0.97820        1.32896
H         -3.18101       -0.25013       -1.42611
H         -3.61924        1.37987       -0.86022
H         -5.05317        0.37726        0.95500
H         -4.65442       -1.24740        0.37241
H         -5.67407       -0.68441       -1.87911
H         -6.07388        0.93701       -1.28902
H         -7.14879       -1.69844       -0.09277
C         -8.43745       -0.56298       -1.42339
H         -7.54746       -0.07866        0.49841
H         -8.16654       -1.12847       -2.33758
H         -8.56687        0.49018       -1.74367
C         -9.77049       -1.09441       -0.87322
H         -9.63933       -2.14752       -0.55256
C        -10.92970       -1.01084       -1.87966
H        -10.03888       -0.52926        0.04183
H        -10.65738       -1.57460       -2.79370
H        -11.05720        0.04239       -2.19850
C        -12.25717       -1.54300       -1.32511
H        -12.17149       -2.60521       -1.03170
H        -13.06354       -1.46626       -2.07476
H        -12.57424       -0.97470       -0.43176
H          0.92181       -3.23765        2.85350
H         -3.17423       -4.59178        2.57481
H         -1.22397       -3.82072        3.94573
H         -2.94816       -4.74449        0.08585
H         -0.81910       -4.17319       -1.01172
H          3.19819       -5.92110       -1.14205
H          6.91313       -4.47394       -2.80756
H          5.55912       -6.31705       -1.79043
H          5.87183       -2.23281       -3.18042
H          3.50599       -1.82250       -2.51771
H         -2.65509        3.51084        1.04671
H         -3.59524        3.42152        3.33679
H         -2.07269        3.18739        5.31242
H          1.33709        3.04439        2.67362
H          0.39519        3.00753        4.95433
H          0.69185        6.49246       -0.62587
H          2.12009        6.42596       -4.70402
H          0.98461        7.61730       -2.81821
H          2.97060        4.10040       -4.36702
H          2.67094        2.96042       -2.17245
H          4.82792        0.12271       -0.90528
H          5.67293        0.29192        0.66491
H         -0.30756        0.56648       -4.51869
H          1.30829        0.94218       -3.84307
 
132
p-tolyl imide to p-tolyl decyl radical TS: E= -4043.635605 hartrees, G_corr= 0.99464 hartrees, 1 imaginary frequency at 501.8518i cm^{-1}
Fe         1.08657        0.16328       -0.67568
C          2.75626       -0.91099       -0.42230
N          4.02079       -0.44494       -0.67873
N          2.99382       -2.11112        0.20871
C          2.20396        1.86894       -0.76828
N          1.97744        3.20094       -0.49653
N          3.55231        1.85829       -1.06210
C         -0.53095        1.24179       -1.09039
C          0.31205       -1.39245       -1.75711
N         -1.11847        2.30049       -0.43292
N         -1.42652        0.97326       -2.09662
N          0.48545       -2.76183       -1.74345
C         -0.40529       -3.40338       -2.60229
N         -0.71393       -1.23608       -2.66436
C         -1.16486       -2.43910       -3.18854
C          5.01708       -1.29430       -0.20897
C          4.36327       -2.34752        0.34880
C          4.13999        3.11100       -0.96925
C          3.14046        3.96008       -0.61040
C         -2.52223        1.82909       -2.08906
C         -2.32106        2.66785       -1.03782
C         -0.43822        3.31065        0.41352
C         -1.13081        0.05672       -3.17476
C          4.25493        0.68590       -1.54652
C          2.08698       -3.27890        0.21578
C          1.60494       -3.57110       -1.22195
H          2.78563       -4.11675        0.38418
C          1.08032       -3.39779        1.34305
H          1.20140       -4.59489       -1.17707
C          2.78499       -3.58161       -2.19369
C          0.71467        3.95446       -0.38159
C          0.22263        4.39732       -1.75891
H          0.98138        4.85316        0.19773
C         -0.58291        5.54796       -1.84549
C          0.48285        3.65318       -2.92167
C         -0.07467        4.04099       -4.14874
C         -1.13876        5.93591       -3.07154
C         -0.89219        5.17761       -4.22551
C          3.03398       -2.53178       -3.09283
C          3.68369       -4.66380       -2.13875
C          4.82406       -4.68456       -2.95176
C          5.07716       -3.62385       -3.83392
C          4.17558       -2.55282       -3.90797
H         -2.91985        3.49782       -0.67013
H         -3.33126        1.76186       -2.81356
H          3.14563        5.03442       -0.43724
H          5.19621        3.28521       -1.16685
H          4.74376       -3.25097        0.82032
H          6.07807       -1.08010       -0.32067
H         -1.96882       -2.50277       -3.91984
H         -0.40916       -4.48463       -2.72675
C         -0.21591        3.02486        1.88883
H         -1.17399        4.13168        0.41623
C         -1.34984        2.74779        2.67654
C          1.00578        3.28631        2.53069
C         -1.26449        2.72229        4.07251
C          1.08845        3.28110        3.93107
C         -0.04324        3.00169        4.70465
C          1.46812       -3.02921        2.64353
C          0.64242       -3.32083        3.73741
C         -0.57918       -3.98327        3.54649
C         -0.97217       -4.35199        2.25204
C         -0.14464       -4.06646        1.15746
C          1.26065        0.14608        2.27982
C          0.67674       -0.08930        3.55851
C          2.62940        0.57102        2.28604
C          1.41927        0.03459        4.73128
H         -0.37330       -0.36663        3.63675
C          3.35819        0.66992        3.46598
H          3.10581        0.80580        1.33546
C          2.77939        0.40044        4.72602
H          0.91982       -0.15737        5.68754
H          4.40961        0.97530        3.41105
C          3.56292        0.55572        6.00447
H          4.62415        0.29051        5.86399
H          3.53365        1.60526        6.35654
H          3.14919       -0.07089        6.81140
N          0.62743       -0.04790        1.07905
C         -1.06249       -1.01160        1.34380
C         -2.13541       -0.20884        1.73288
C         -3.28743        0.11990        0.85192
C         -4.53817       -0.73643        1.19990
C         -5.73018       -0.41618        0.28789
C         -6.97575       -1.25632        0.60244
H         -1.10013       -1.45711        0.34668
H         -0.58460       -1.63756        2.09988
H         -2.19287        0.12444        2.77633
H         -3.02155       -0.05637       -0.20473
H         -3.57534        1.18440        0.94915
H         -4.81460       -0.56530        2.25688
H         -4.27280       -1.80692        1.11579
H         -5.43421       -0.57736       -0.76873
H         -5.97858        0.66001        0.37567
H         -6.72160       -2.33158        0.52113
C         -8.16707       -0.94280       -0.31408
H         -7.26957       -1.09046        1.65713
H         -7.86983       -1.10798       -1.36937
H         -8.41706        0.13364       -0.23217
C         -9.41502       -1.77969       -0.00081
H         -9.16257       -2.85599       -0.07990
C        -10.60721       -1.46814       -0.91741
H         -9.71008       -1.61298        1.05410
H        -10.30693       -1.63374       -1.97087
H        -10.85407       -0.39149       -0.83619
C        -11.84997       -2.30668       -0.59826
H        -11.64040       -3.38655       -0.70444
H        -12.68603       -2.05808       -1.27406
H        -12.19181       -2.13343        0.43812
H          2.41609       -2.50598        2.80407
H         -1.21934       -4.21608        4.40288
H          0.95890       -3.02710        4.74227
H         -1.92349       -4.86864        2.09177
H         -0.47334       -4.37045        0.15990
H          3.48805       -5.50613       -1.46384
H          5.96306       -3.64343       -4.47608
H          5.50931       -5.53647       -2.90473
H          4.35210       -1.73780       -4.61805
H          2.32895       -1.69709       -3.16390
H         -2.31940        2.59538        2.19117
H         -2.15871        2.51656        4.66962
H          0.02248        3.00486        5.79684
H          1.90488        3.50975        1.95260
H          2.04592        3.49563        4.41421
H         -0.77221        6.15321       -0.95040
H         -1.32027        5.48381       -5.18499
H         -1.75571        6.83805       -3.12762
H          0.14348        3.46280       -5.05293
H          1.12890        2.77051       -2.87031
H          3.91073        0.43977       -2.56625
H          5.33075        0.90300       -1.57454
H         -2.03215       -0.07859       -3.78719
H         -0.32755        0.47890       -3.80442
 
132
p-tolyl decyl radical to p-tolyl decyl aziridine TS: E= -4043.65913 hartrees, G_corr= 0.99831 hartrees, 1 imaginary frequency at 218.4481i cm^{-1} 
Fe         1.08036        0.20649       -0.59972
C          2.64641       -1.00996       -0.30658
N          3.95750       -0.60043       -0.37599
N          2.76026       -2.30931        0.14338
C          2.32201        1.86095       -0.43905
N          2.17359        3.17304       -0.04144
N          3.68896        1.76360       -0.59496
C         -0.40418        1.45440       -0.99553
C          0.31254       -1.11183       -1.95804
N         -0.95857        2.50282       -0.28046
N         -1.22128        1.39202       -2.10446
N          0.39964       -2.48342       -2.10425
C         -0.45802       -2.94785       -3.10106
N         -0.62101       -0.77316       -2.90975
C         -1.10365       -1.86571       -3.61480
C          4.85487       -1.57771        0.04262
C          4.09516       -2.65526        0.36969
C          4.35882        2.94226       -0.30822
C          3.39483        3.83631        0.04068
C         -2.23493        2.34529       -2.09302
C         -2.06231        3.04544       -0.94242
C         -0.28478        3.37084        0.71750
C         -0.89737        0.60378       -3.27022
C          4.35236        0.58205       -1.10824
C          1.80945       -3.40651       -0.13313
C          1.43750       -3.42325       -1.63261
H          2.45778       -4.29759       -0.06894
C          0.71657       -3.67153        0.88333
H          0.98965       -4.41684       -1.79129
C          2.69663       -3.34583       -2.49734
C          0.96367        4.00824        0.07463
C          0.60657        4.62836       -1.27510
H          1.25107        4.81676        0.76621
C         -0.09661        5.84699       -1.29083
C          0.88702        3.98152       -2.49012
C          0.44897        4.53423       -3.70210
C         -0.53307        6.39961       -2.50201
C         -0.26789        5.73940       -3.71084
C          3.06703       -2.18675       -3.19840
C          3.53917       -4.47274       -2.54599
C          4.74184       -4.43368       -3.26272
C          5.11497       -3.26666       -3.94538
C          4.27081       -2.14776       -3.91815
H         -2.61754        3.88854       -0.53812
H         -2.97029        2.43656       -2.88972
H          3.46402        4.88279        0.33112
H          5.44056        3.04143       -0.37957
H          4.37860       -3.64178        0.73020
H          5.93177       -1.42226        0.06055
H         -1.84550       -1.78025       -4.40705
H         -0.51936       -4.00216       -3.36443
C         -0.19407        2.92144        2.16708
H         -0.96609        4.23608        0.75689
C         -1.40552        2.74215        2.86733
C          1.00728        2.90953        2.89193
C         -1.41242        2.50568        4.24487
C          1.00100        2.70260        4.28091
C         -0.20194        2.48651        4.95775
C          1.02072       -3.54908        2.25065
C          0.10888       -3.98535        3.22067
C         -1.11980       -4.54277        2.83745
C         -1.43208       -4.66147        1.47516
C         -0.51582       -4.23574        0.50346
C          0.83396       -0.30482        2.38835
C          0.24788       -0.77434        3.59451
C          2.17536        0.15105        2.46850
C          0.97951       -0.81118        4.78396
H         -0.78645       -1.12062        3.61841
C          2.90905        0.06248        3.64872
H          2.63975        0.55955        1.57180
C          2.32938       -0.41472        4.84339
H          0.48657       -1.17317        5.69319
H          3.95384        0.39369        3.65157
C          3.10523       -0.44861        6.13625
H          4.17691       -0.63969        5.96040
H          3.02833        0.52242        6.66264
H          2.71893       -1.22147        6.82065
N          0.18946       -0.32897        1.14498
C         -1.05150       -1.13609        1.11476
C         -1.94514       -0.04092        1.48220
C         -3.07544        0.40036        0.64193
C         -4.30512       -0.52481        0.92627
C         -5.51068       -0.14454        0.05355
C         -6.73386       -1.03829        0.30234
H         -1.23211       -1.51985        0.10110
H         -1.01386       -1.98488        1.81702
H         -1.82343        0.38011        2.48427
H         -2.83293        0.30781       -0.43028
H         -3.36979        1.44337        0.84126
H         -4.57368       -0.45599        1.99583
H         -4.01860       -1.57658        0.73872
H         -5.21867       -0.20322       -1.01413
H         -5.77950        0.91292        0.24218
H         -6.45756       -2.09565        0.12042
C         -7.94031       -0.66771       -0.57272
H         -7.02055       -0.97538        1.36998
H         -7.64910       -0.72662       -1.64070
H         -8.21343        0.39004       -0.38812
C         -9.16558       -1.55977       -0.32958
H         -8.88954       -2.61760       -0.51198
C        -10.37326       -1.19104       -1.20381
H         -9.45390       -1.49991        0.73857
H        -10.07925       -1.24887       -2.27032
H        -10.64389       -0.13319       -1.01877
C        -11.59316       -2.08551       -0.95644
H        -11.36002       -3.14511       -1.16667
H        -12.44103       -1.79358       -1.59930
H        -11.92891       -2.01954        0.09420
H          1.97152       -3.10424        2.56102
H         -1.82859       -4.88868        3.59605
H          0.36192       -3.88517        4.28014
H         -2.38774       -5.09599        1.16573
H         -0.78054       -4.34822       -0.55167
H          3.25037       -5.39678       -2.03013
H          6.04969       -3.23796       -4.51375
H          5.38203       -5.32048       -3.29823
H          4.54144       -1.24521       -4.47667
H          2.40847       -1.31206       -3.18997
H         -2.35684        2.81458        2.32817
H         -2.36284        2.36802        4.77016
H         -0.20370        2.32170        6.03939
H          1.96267        3.07294        2.38958
H          1.94731        2.70621        4.82874
H         -0.29989        6.37469       -0.35087
H         -0.60257        6.17384       -4.65789
H         -1.07107        7.35260       -2.50235
H          0.68178        4.03028       -4.64621
H          1.45197        3.04344       -2.48914
H          4.10144        0.44822       -2.17462
H          5.43764        0.71705       -1.01168
H         -1.74714        0.62516       -3.96563
H         -0.01095        1.03342       -3.77070
 
132
p-tolyl decyl bridge rotational TS: E= -4043.654389 hartrees, G_corr= 0.996387 hartrees, 1 imaginary frequency at 11.4306i cm^{-1}
Fe         1.05572       -0.12947       -0.64847
C          1.70383       -1.97454       -0.33416
N          2.99951       -2.40358       -0.51499
N          1.11200       -3.06014        0.28945
C          3.00521        0.50621       -0.81742
N          3.64615        1.71865       -0.65640
N          4.06383       -0.34233       -1.06422
C          0.41374        1.72247       -0.99551
C         -0.47263       -0.87960       -1.79948
N          0.65271        2.90902       -0.33519
N         -0.56977        2.06998       -1.89168
N         -1.10683       -2.10325       -1.88041
C         -2.19267       -2.07104       -2.74926
N         -1.23253       -0.10622       -2.65108
C         -2.27647       -0.80349       -3.23729
C          3.22892       -3.67605        0.00167
C          2.03704       -4.08678        0.50638
C          5.29249        0.29720       -1.06509
C          5.02494        1.60616       -0.80729
C         -0.94029        3.40862       -1.79708
C         -0.16312        3.93565       -0.81478
C          1.88433        3.27949        0.39987
C         -0.89292        1.24980       -3.03767
C          3.90231       -1.73749       -1.42322
C         -0.31042       -3.44714        0.15768
C         -0.72003       -3.41639       -1.33233
H         -0.28025       -4.53156        0.36013
C         -1.29939       -2.90044        1.17106
H         -1.64808       -4.00870       -1.37611
C          0.31584       -4.11631       -2.20939
C          3.10669        3.08489       -0.52205
C          2.84794        3.71089       -1.89095
H          3.91498        3.64883       -0.02878
C          2.87724        5.11292       -2.00610
C          2.51295        2.93668       -3.01454
C          2.19082        3.55824       -4.23002
C          2.55555        5.73329       -3.22040
C          2.20354        4.95664       -4.33398
C          1.16442       -3.41460       -3.08086
C          0.44240       -5.51476       -2.10785
C          1.41746       -6.19721       -2.84585
C          2.27469       -5.48886       -3.70083
C          2.13936       -4.09884       -3.82297
H         -0.10973        4.94684       -0.41760
H         -1.70314        3.85630       -2.43097
H          5.68718        2.46529       -0.71981
H          6.23137       -0.22268       -1.24797
H          1.75401       -5.02119        0.98617
H          4.19898       -4.16671       -0.04747
H         -2.97447       -0.34766       -3.93743
H         -2.80439       -2.95011       -2.94367
C          2.00373        2.86982        1.85926
H          1.81036        4.37883        0.43217
C          1.03465        3.36975        2.75374
C          3.12187        2.20245        2.38279
C          1.16010        3.17644        4.13166
C          3.25909        2.02478        3.76826
C          2.27880        2.50156        4.64439
C         -0.92720       -2.87680        2.52768
C         -1.86441       -2.54906        3.51557
C         -3.18713       -2.24024        3.16232
C         -3.56744       -2.26931        1.81341
C         -2.63142       -2.60478        0.82478
C          0.95045       -0.29484        2.37662
C          0.28576       -0.15222        3.63618
C          2.27998       -0.81938        2.40093
C          0.89043       -0.57898        4.81284
H         -0.70640        0.30018        3.67518
C          2.84981       -1.28221        3.57749
H          2.83900       -0.85823        1.46654
C          2.16987       -1.18078        4.81644
H          0.35569       -0.45548        5.76083
H          3.85743       -1.71132        3.55392
C          2.81527       -1.63188        6.09809
H          3.50978       -2.47142        5.93081
H          3.40426       -0.80390        6.53989
H          2.06524       -1.93186        6.84787
N          0.35142        0.01273        1.18354
C         -1.09810        0.29690        1.23845
C         -1.57345        1.63782        1.70455
C         -3.01912        1.74626        2.07809
C         -3.97227        1.50024        0.87628
C         -5.45738        1.52858        1.25529
C         -6.38457        1.22092        0.07119
H         -1.47425        0.12123        0.21060
H         -1.57803       -0.47601        1.86130
H         -1.03394        2.52790        1.37718
H         -3.22954        2.74100        2.50992
H         -3.26109        0.99523        2.85796
H         -3.73519        0.51478        0.42920
H         -3.76639        2.25534        0.09206
H         -5.71305        2.51797        1.68072
H         -5.63763        0.79295        2.06415
H         -6.20382        1.95883       -0.73616
C         -7.87513        1.22419        0.43734
H         -6.11445        0.23208       -0.35441
H         -8.14372        2.21249        0.85881
H         -8.05292        0.48957        1.24758
C         -8.79729        0.90804       -0.74802
H         -8.61792        1.64453       -1.55705
C        -10.28901        0.90911       -0.38307
H         -8.52464       -0.08070       -1.17021
H        -10.55648        1.89714        0.03909
H        -10.46347        0.17444        0.42704
C        -11.20323        0.59239       -1.57175
H        -11.07474        1.33283       -2.38219
H        -12.26564        0.60157       -1.27428
H        -10.98042       -0.40540       -1.99211
H          0.10362       -3.11117        2.81317
H         -3.91953       -1.98818        3.93533
H         -1.55880       -2.53694        4.56578
H         -4.59706       -2.03443        1.52638
H         -2.96008       -2.62420       -0.21683
H         -0.23439       -6.08183       -1.45707
H          3.02934       -6.02241       -4.28690
H          1.49879       -7.28537       -2.76333
H          2.78230       -3.54591       -4.51629
H          1.05803       -2.33036       -3.18815
H          0.18694        3.94770        2.37137
H          0.39692        3.57307        4.80820
H          2.39008        2.36270        5.72409
H          3.90461        1.81985        1.72515
H          4.14096        1.50831        4.15859
H          3.16326        5.72821       -1.14421
H          1.96014        5.44009       -5.28511
H          2.59147        6.82415       -3.29984
H          1.94728        2.94760       -5.10611
H          2.51227        1.84407       -2.94124
H          3.50575       -1.81408       -2.45075
H          4.88326       -2.22926       -1.38091
H         -1.75382        1.68975       -3.55865
H         -0.02855        1.23143       -3.72503
 
104
alpha-bound o-tolyl azide: E= -3759.888591 hartrees, G_corr= 0.747066 hartrees, no imaginary frequencies
Fe         0.15849       -0.73938        0.00036
C          1.73597       -0.65725       -1.22319
N          1.87092       -1.35330       -2.39763
N          2.80061        0.21563       -1.26541
C         -0.91029       -1.58441       -1.51717
N         -2.25555       -1.71162       -1.78876
N         -0.33593       -2.23730       -2.58602
C         -1.42178       -0.74783        1.20943
C          1.38372       -0.86088        1.63412
N         -2.67551       -0.19731        1.07536
N         -1.39141       -1.12431        2.52944
N          2.70142       -0.55736        1.89261
C          3.06406       -0.87496        3.19654
N          0.96176       -1.37377        2.84254
C          1.95953       -1.39258        3.80244
C          2.96565       -0.94355       -3.14982
C          3.55301        0.04837       -2.42848
C         -1.26633       -2.74625       -3.47620
C         -2.48448       -2.41261       -2.96818
C         -2.56220       -0.80472        3.20870
C         -3.37136       -0.21972        2.28477
C         -3.44971       -0.08030       -0.18073
C         -0.34670       -1.97201        3.05417
C          1.08396       -2.52808       -2.68637
C          3.42322        0.89973       -0.11013
C          3.78146       -0.12774        0.98281
H          4.42329        1.15077       -0.50109
C          2.84120        2.23770        0.31472
H          4.49148        0.40460        1.63628
C          4.49909       -1.33058        0.37379
C         -3.42922       -1.42086       -0.94441
C         -3.73812       -2.58428       -0.00208
H         -4.26122       -1.33372       -1.66156
C         -5.05810       -2.73330        0.46321
C         -2.74717       -3.46876        0.45592
C         -3.06798       -4.47383        1.38062
C         -5.37821       -3.73614        1.38742
C         -4.38112       -4.60514        1.85426
C          3.84677       -2.55276        0.13951
C          5.83899       -1.17776       -0.02809
C          6.51108       -2.22448       -0.67253
C          5.85005       -3.43669       -0.91915
C          4.52021       -3.60046       -0.50562
C          2.75760        3.24867       -0.66493
C          2.46090        4.56609       -0.30363
C          2.22741        4.89217        1.04171
C          2.29908        3.89347        2.01785
C          2.61048        2.57336        1.65827
H         -1.72223       -3.38045        0.08089
H         -5.84907       -2.06991        0.09230
H         -6.41054       -3.84697        1.73309
H         -2.29291       -5.17045        1.71763
H         -4.63221       -5.39527        2.56855
H          6.36825       -0.23807        0.17215
H          2.81221       -2.69085        0.47057
H          4.01012       -4.55543       -0.67060
H          7.55599       -2.09691       -0.97153
H          6.37698       -4.25770       -1.41497
H          2.95985        3.00777       -1.71522
H          2.11794        4.13809        3.06837
H          2.67670        1.81762        2.44400
H          2.42373        5.34561       -1.07081
H          2.00007        5.92373        1.32580
H         -4.38473        0.16597        2.37263
H         -2.71674       -1.03125        4.26187
H         -3.48890       -2.61206       -3.33694
H         -0.98861       -3.29047       -4.37730
H          4.44216        0.64193       -2.62979
H          3.22370       -1.38709       -4.10945
H          1.80359       -1.76615        4.81316
H          4.07118       -0.70760        3.57384
C         -3.36043        1.21006       -0.98316
H         -4.48691       -0.07534        0.19401
C         -3.64762        2.41573       -0.31036
C         -3.29632        1.21519       -2.38856
C         -3.90975        3.58652       -1.02793
C         -3.54882        2.39409       -3.10805
C         -3.87755        3.57567       -2.43166
H         -3.69026        2.43364        0.78432
H         -3.07313        0.30101       -2.94341
H         -3.50404        2.37899       -4.20125
H         -4.10095        4.48736       -2.99412
N         -0.16989        1.39646       -0.44601
C         -0.50772        2.50678        0.40288
C         -0.76629        3.82296       -0.05750
C         -1.16052        4.76717        0.91019
C         -0.58598        2.19535        1.77032
C         -0.98871        3.15502        2.70144
C         -1.29307        4.45121        2.26713
H         -4.14911        4.50819       -0.48912
H         -0.30984        1.19035        2.08975
H         -1.36979        5.78762        0.57214
H         -1.05146        2.89138        3.76161
H          1.30311       -2.86677       -3.70763
H          1.34755       -3.33119       -1.97585
H         -0.50074       -2.10948        4.13266
H         -0.39007       -2.95640        2.55661
N         -0.08619        1.51675       -1.68853
N          0.03773        1.39387       -2.82176
H         -1.61206        5.21780        2.97953
C         -0.64297        4.25581       -1.49753
H          0.37043        4.07910       -1.89214
H         -1.36075        3.73436       -2.14989
H         -0.84800        5.33406       -1.57998
 
102
o-tolyl imide (S=1): E= -3650.346945 hartrees, G_corr= 0.739431 hartrees, no imaginary frequencies
Fe        -0.04640       -0.54156        0.00382
C         -1.66226       -0.61705        1.17617
N         -1.77233       -1.31566        2.34807
N         -2.80093        0.14806        1.15401
C          1.02282       -1.45976        1.48361
N          2.36007       -1.45986        1.81820
N          0.45766       -2.14185        2.53781
C          1.56979       -0.54525       -1.14455
C         -1.17487       -1.09705       -1.57092
N          2.76376        0.10928       -0.98421
N          1.63306       -1.01593       -2.42867
N         -2.50647       -0.93088       -1.88581
C         -2.78529       -1.34332       -3.18607
N         -0.65748       -1.61070       -2.74132
C         -1.61560       -1.77241       -3.73103
C         -2.93332       -1.00075        3.05054
C         -3.58163       -0.07769        2.29104
C          1.38788       -2.55684        3.47761
C          2.59356       -2.12556        3.01819
C          2.82319       -0.66830       -3.06403
C          3.53445        0.04186       -2.14637
C          3.43946        0.34464        0.31493
C          0.71981       -2.03164       -2.90910
C         -0.95082       -2.47396        2.62502
C         -3.46695        0.65037       -0.07512
C         -3.66238       -0.52709       -1.05824
H         -4.49854        0.81439        0.27490
C         -3.04186        1.99771       -0.63395
H         -4.39407       -0.14797       -1.79011
C         -4.27201       -1.73167       -0.34410
C          3.54930       -0.99742        1.07458
C          4.08465       -2.09341        0.15585
H          4.29837       -0.80416        1.85958
C          5.44125       -2.05568       -0.21712
C          3.25464       -3.09424       -0.37624
C          3.76877       -4.02852       -1.28784
C          5.95441       -2.98905       -1.12687
C          5.11625       -3.97312       -1.67165
C         -3.51638       -2.87075       -0.02037
C         -5.62104       -1.66722        0.05236
C         -6.19819       -2.71376        0.78274
C         -5.43279       -3.83925        1.12213
C         -4.09452       -3.91872        0.71167
C         -3.35910        3.13382        0.13847
C         -3.13062        4.42150       -0.35339
C         -2.59694        4.59514       -1.63961
C         -2.29502        3.47404       -2.42072
C         -2.51572        2.18143       -1.92285
H          2.20561       -3.15205       -0.06754
H          6.10831       -1.29897        0.21374
H          7.01329       -2.95537       -1.40110
H          3.11976       -4.81666       -1.68442
H          5.51855       -4.70791       -2.37577
H         -6.23248       -0.79826       -0.22011
H         -2.47535       -2.94543       -0.35157
H         -3.50367       -4.81106        0.94470
H         -7.25068       -2.65559        1.07668
H         -5.88551       -4.66109        1.68533
H         -3.80360        3.00883        1.13245
H         -1.88736        3.60164       -3.42796
H         -2.27082        1.32613       -2.55454
H         -3.38512        5.29197        0.25917
H         -2.42712        5.60180       -2.03306
H          4.52215        0.49333       -2.20903
H          3.05371       -0.95938       -4.08701
H          3.59358       -2.22986        3.43445
H          1.11683       -3.11359        4.37301
H         -4.53027        0.43080        2.44837
H         -3.18785       -1.45676        4.00530
H         -1.38580       -2.17368       -4.71660
H         -3.78887       -1.29184       -3.60338
C          3.08773        1.59679        1.10222
H          4.48473        0.50583        0.00487
C          3.37939        2.83556        0.49610
C          2.69989        1.57582        2.45195
C          3.28005        4.02632        1.22079
C          2.61822        2.77120        3.18474
C          2.90744        3.99680        2.57404
H          3.70680        2.86665       -0.54849
H          2.47753        0.63397        2.95709
H          2.33719        2.73724        4.24212
H          2.85354        4.92560        3.15020
N         -0.01544        1.16237        0.02875
C          0.24476        2.43830       -0.29967
C         -0.06213        3.49025        0.63493
C          0.25470        4.80535        0.26894
C          0.83272        2.76033       -1.56462
C          1.11552        4.07939       -1.89471
C          0.83256        5.10560       -0.97211
H          3.51628        4.97789        0.73585
H          1.02348        1.94691       -2.26943
H          0.03024        5.61648        0.96960
H          1.54978        4.32142       -2.86986
H         -1.16599       -2.83358        3.63988
H         -1.19345       -3.27185        1.90150
H          0.90660       -2.20742       -3.97671
H          0.89730       -2.96908       -2.35337
H          1.05608        6.14598       -1.22854
C         -0.66489        3.16005        1.96899
H         -1.34635        2.29947        1.88670
H          0.12942        2.88081        2.68384
H         -1.20642        4.02428        2.38409

102
o-tolyl imide (S=0): E= -3650.344763 hartrees, G_corr= 0.742677 hartrees, no imaginary frequencies
Fe        -0.10026       -0.41146        0.07333
C         -1.70122       -0.72167        1.22731
N         -1.83161       -1.63549        2.23417
N         -2.82439        0.05605        1.34677
C          0.96054       -1.64114        1.33208
N          2.28948       -1.64244        1.71788
N          0.38964       -2.47315        2.27257
C          1.51015       -0.46599       -1.06458
C         -1.20794       -0.88326       -1.46707
N          2.72911        0.14635       -0.89784
N          1.56783       -0.94664       -2.34332
N         -2.52768       -0.58876       -1.77894
C         -2.82277       -0.90205       -3.10771
N         -0.73250       -1.37727       -2.66576
C         -1.69016       -1.39285       -3.67183
C         -2.98663       -1.43853        2.98322
C         -3.61174       -0.36853        2.41919
C          1.30139       -2.97061        3.19245
C          2.50339       -2.44833        2.83601
C          2.76931       -0.63854       -2.97731
C          3.50185        0.04656       -2.05927
C          3.42819        0.27010        0.40225
C          0.59962       -1.91008       -2.81853
C         -1.01106       -2.82897        2.27436
C         -3.48021        0.75854        0.21599
C         -3.69037       -0.25230       -0.93223
H         -4.50931        0.88939        0.58911
C         -3.03132        2.16364       -0.14255
H         -4.38819        0.25438       -1.61902
C         -4.36630       -1.51972       -0.40946
C          3.50449       -1.12952        1.05277
C          4.05230       -2.15159        0.05819
H          4.23464       -1.01571        1.87054
C          5.41111       -2.08166       -0.30288
C          3.23083       -3.11555       -0.54831
C          3.75269       -3.97620       -1.52551
C          5.93270       -2.94237       -1.27696
C          5.10107       -3.88588       -1.89860
C         -3.67200       -2.73275       -0.27195
C         -5.71182       -1.44945       -0.00156
C         -6.34365       -2.56589        0.56072
C         -5.63720       -3.76754        0.71896
C         -4.30403       -3.85052        0.29326
C         -3.12622        3.15550        0.85401
C         -2.93146        4.50465        0.53916
C         -2.64476        4.88223       -0.78122
C         -2.56330        3.90435       -1.78092
C         -2.75780        2.55285       -1.46468
H          2.18063       -3.20006       -0.25035
H          6.07318       -1.35673        0.18653
H          6.99274       -2.88425       -1.54249
H          3.10853       -4.73415       -1.98386
H          5.50961       -4.56339       -2.65468
H         -6.27841       -0.51946       -0.13364
H         -2.63593       -2.80886       -0.61771
H         -3.75961       -4.79659        0.38310
H         -7.39290       -2.50086        0.86471
H         -6.13245       -4.64223        1.15162
H         -3.37691        2.87019        1.88231
H         -2.35026        4.19190       -2.81456
H         -2.68990        1.80966       -2.26232
H         -3.01376        5.26381        1.32312
H         -2.50184        5.93764       -1.03189
H          4.50813        0.45555       -2.11520
H          2.99146       -0.94270       -3.99807
H          3.49342       -2.57981        3.26805
H          1.01890       -3.64123        4.00204
H         -4.54892        0.12157        2.67409
H         -3.25575       -2.06712        3.82975
H         -1.48290       -1.75368       -4.67761
H         -3.81876       -0.75776       -3.52141
C          3.14034        1.46274        1.29931
H          4.47423        0.42475        0.09055
C          3.38699        2.74677        0.77420
C          2.91817        1.32457        2.68132
C          3.44305        3.86238        1.61662
C          2.97562        2.44464        3.52617
C          3.25333        3.71217        2.99903
H          3.56527        2.86997       -0.30012
H          2.71788        0.34338        3.11857
H          2.81342        2.31947        4.60114
H          3.31973        4.58079        3.66131
N         -0.02399        1.24320        0.03099
C          0.28499        2.39497       -0.61049
C          0.41400        3.58639        0.18244
C          0.75585        4.77337       -0.48341
C          0.48430        2.43812       -2.02163
C          0.85547        3.62620       -2.63747
C          0.99083        4.79823       -1.86417
H          3.65334        4.84980        1.19412
H          0.35367        1.51520       -2.59238
H          0.85342        5.69495        0.09967
H          1.03259        3.65690       -3.71698
H         -1.23748       -3.39429        3.18771
H         -1.24326       -3.45118        1.39281
H          0.78589       -2.12437       -3.87902
H          0.70181       -2.83966       -2.23059
H          1.27294        5.73842       -2.34861
C          0.16785        3.53579        1.66023
H         -0.89221        3.31301        1.86131
H          0.75482        2.72694        2.12311
H          0.42317        4.49193        2.13916

 
104
o-tolyl imide formation TS: E= -3759.852668 hartrees, G_corr= 0.745024 hartrees, 1 imaginary frequency at 658.6352i cm^{-1}
Fe         0.16934       -0.62369       -0.02590
C          1.76340       -0.59554       -1.23073
N          1.89766       -1.29882       -2.39955
N          2.82206        0.28093       -1.28206
C         -0.88626       -1.53910       -1.51137
N         -2.23178       -1.66271       -1.78404
N         -0.31102       -2.17683       -2.58847
C         -1.39260       -0.75120        1.19903
C          1.43765       -0.83846        1.57615
N         -2.66155       -0.23188        1.10955
N         -1.32986       -1.20423        2.49186
N          2.73582       -0.47399        1.85365
C          3.10165       -0.80443        3.15437
N          1.03243       -1.40503        2.76635
C          2.02192       -1.39542        3.73597
C          2.98737       -0.88882       -3.15768
C          3.57246        0.11056       -2.44332
C         -1.24090       -2.67611       -3.48502
C         -2.45844       -2.34797       -2.97372
C         -2.50018       -0.96081        3.20222
C         -3.33907       -0.34780        2.32380
C         -3.46388       -0.10103       -0.12962
C         -0.25453       -2.05251        2.95388
C          1.10658       -2.47003       -2.69294
C          3.42232        1.00517       -0.14241
C          3.81166        0.00292        0.96197
H          4.41303        1.28581       -0.53801
C          2.78773        2.32373        0.26231
H          4.48825        0.56636        1.62451
C          4.58761       -1.17048        0.36706
C         -3.40866       -1.41958       -0.92817
C         -3.68378       -2.61452       -0.01465
H         -4.24535       -1.33659       -1.64021
C         -4.99596       -2.80341        0.45869
C         -2.67147       -3.49168        0.40898
C         -2.96268       -4.52751        1.30939
C         -5.28674       -3.83710        1.35813
C         -4.26788       -4.69788        1.79220
C          3.98719       -2.41668        0.12051
C          5.92671       -0.96439       -0.01279
C          6.64943       -1.98320       -0.64731
C          6.04043       -3.22000       -0.90573
C          4.71143       -3.43625       -0.51441
C          2.58446        3.28985       -0.74393
C          2.22647        4.59889       -0.40855
C          2.05642        4.96032        0.93743
C          2.25326        4.00626        1.94056
C          2.62193        2.69436        1.60570
H         -1.65259       -3.37370        0.02556
H         -5.80393       -2.14679        0.11324
H         -6.31325       -3.97821        1.71008
H         -2.17072       -5.21764        1.61949
H         -4.49598       -5.51178        2.48724
H          6.41524       -0.00484        0.19649
H          2.95336       -2.59606        0.43371
H          4.24144       -4.40967       -0.68997
H          7.69323       -1.81440       -0.92928
H          6.60694       -4.01881       -1.39408
H          2.73822        3.02252       -1.79542
H          2.12253        4.27872        2.99169
H          2.78087        1.97192        2.41026
H          2.09355        5.34584       -1.19727
H          1.78095        5.98579        1.20042
H         -4.36269       -0.00056        2.44617
H         -2.63291       -1.25263        4.24219
H         -3.46261       -2.54249       -3.34565
H         -0.96222       -3.20793       -4.39312
H          4.45750        0.70828       -2.65027
H          3.24331       -1.33613       -4.11610
H          1.87724       -1.80398        4.73470
H          4.09628       -0.59675        3.54445
C         -3.45941        1.20875       -0.90486
H         -4.49156       -0.14965        0.26710
C         -3.82073        2.37908       -0.20775
C         -3.42319        1.24033       -2.31090
C         -4.18605        3.53776       -0.90095
C         -3.78659        2.40496       -3.00620
C         -4.19037        3.54828       -2.30441
H         -3.84429        2.37608        0.88774
H         -3.13684        0.35527       -2.88382
H         -3.76562        2.40912       -4.10030
H         -4.49705        4.44740       -2.84745
N         -0.23786        1.17249       -0.36072
C         -0.50247        2.27150        0.46651
C         -0.93442        3.57050        0.04262
C         -1.31797        4.48682        1.03849
C         -0.41349        2.00713        1.86029
C         -0.85806        2.91973        2.81337
C         -1.32134        4.17720        2.40305
H         -4.48147        4.43133       -0.34254
H          0.00750        1.05309        2.17379
H         -1.64342        5.48100        0.71489
H         -0.80508        2.66139        3.87566
H          1.32338       -2.80253       -3.71657
H          1.37050       -3.27789       -1.98813
H         -0.39289       -2.25918        4.02322
H         -0.27712       -3.00565        2.39782
N          0.08754        1.63612       -1.86176
N          0.04727        1.16269       -2.89645
H         -1.65377        4.91879        3.13544
C         -0.97016        4.02470       -1.39091
H          0.04076        4.03777       -1.83353
H         -1.60351        3.38202       -2.01880
H         -1.37169        5.04866       -1.44639
 
110
alpha-bound mesityl azide: E= -3838.55947 hartrees, G_corr= 0.797161 hartrees, no imaginary frequencies
Fe         0.32187       -0.95669        0.05433
C          1.85606       -0.58118       -1.17371
N          2.08575       -1.22999       -2.36024
N          2.78010        0.43940       -1.20302
C         -0.64058       -1.87201       -1.49395
N         -1.95916       -2.13617       -1.79590
N          0.01976       -2.39962       -2.58043
C         -1.23574       -1.24444        1.27019
C          1.57720       -0.91221        1.67443
N         -2.57239       -0.93805        1.17024
N         -1.12019       -1.68085        2.56711
N          2.82459       -0.39654        1.94007
C          3.23477       -0.67280        3.23908
N          1.24834       -1.51577        2.86789
C          2.23367       -1.38238        3.83109
C          3.09626       -0.64588       -3.11274
C          3.53590        0.40914       -2.37536
C         -0.83360       -2.95442       -3.51782
C         -2.08881       -2.78787       -3.01812
C         -2.32276       -1.63475        3.26218
C         -3.23992       -1.16539        2.37351
C         -3.37133       -0.82357       -0.06924
C          0.06773       -2.34315        3.05569
C          1.46593       -2.49537       -2.67356
C          3.31166        1.18594       -0.04031
C          3.82274        0.20316        1.03242
H          4.26368        1.57841       -0.43480
C          2.55649        2.42462        0.41020
H          4.45237        0.82181        1.69196
C          4.70402       -0.87176        0.39852
C         -3.16640       -2.07276       -0.94898
C         -3.31784       -3.34258       -0.11102
H         -3.99953       -2.03671       -1.66882
C         -4.61138       -3.73059        0.28478
C         -2.21341       -4.09024        0.33079
C         -2.39893       -5.19813        1.17081
C         -4.79670       -4.83676        1.12439
C         -3.68910       -5.56962        1.57520
C          4.23591       -2.17093        0.13975
C          6.00594       -0.51765       -0.00152
C          6.82061       -1.44213       -0.66798
C          6.34216       -2.73250       -0.93863
C          5.05198       -3.09632       -0.52726
C          2.31955        3.42368       -0.55400
C          1.83753        4.68027       -0.17625
C          1.59662        4.96272        1.17651
C          1.83079        3.97642        2.14047
C          2.31039        2.71320        1.76242
H         -1.20402       -3.81342        0.00849
H         -5.48521       -3.17278       -0.07380
H         -5.80867       -5.13371        1.41637
H         -1.53359       -5.78498        1.49676
H         -3.83355       -6.43916        2.22372
H          6.39351        0.48493        0.21717
H          3.23369       -2.46520        0.46860
H          4.68536       -4.11167       -0.71168
H          7.83455       -1.15767       -0.96551
H          6.98089       -3.45791       -1.45180
H          2.53879        3.22278       -1.60897
H          1.64615        4.18917        3.19803
H          2.49755        1.96719        2.53827
H          1.66457        5.44753       -0.93642
H          1.22982        5.94862        1.47545
H         -4.30764       -0.98763        2.48183
H         -2.41939       -1.94585        4.30060
H         -3.05832       -3.08037       -3.41682
H         -0.48306       -3.41148       -4.44155
H          4.32563        1.13158       -2.56980
H          3.40786       -1.02734       -4.08304
H          2.14379       -1.79723        4.83373
H          4.19933       -0.34578        3.62298
C         -3.45555        0.53855       -0.73840
H         -4.39470       -1.00004        0.30246
C         -3.84498        1.63545        0.05792
C         -3.41639        0.69034       -2.13459
C         -4.19952        2.85235       -0.52960
C         -3.76376        1.91698       -2.72323
C         -4.16422        2.99495       -1.92497
H         -3.89617        1.52927        1.14664
H         -3.12827       -0.14060       -2.78300
H         -3.73595        2.01813       -3.81269
H         -4.44968        3.94485       -2.38700
N         -0.37619        1.40741       -0.63928
C         -0.84456        2.68465       -0.15541
C         -1.05138        3.80319       -1.01327
C         -1.58401        4.97164       -0.45289
C         -1.08358        2.79531        1.23232
C         -1.61381        3.99844        1.73255
C         -1.89574        5.09620        0.91275
H         -4.50834        3.68953        0.10222
H         -1.74509        5.82843       -1.11726
H         -1.79656        4.07269        2.81084
C         -2.48325        6.37295        1.46312
H         -2.54324        6.34968        2.56279
H         -3.50331        6.53864        1.07044
H         -1.88060        7.24953        1.16695
H          1.73498       -2.78489       -3.69778
H          1.83098       -3.26675       -1.97329
H         -0.05083       -2.54650        4.12819
H          0.19970       -3.30061        2.52268
N         -0.35559        1.16611       -1.85744
N         -0.28106        0.75455       -2.92748
C         -0.69484        3.83009       -2.48315
H          0.33090        3.46940       -2.66856
H         -1.38247        3.22356       -3.09597
H         -0.75285        4.86522       -2.85319
C         -0.78750        1.69230        2.21324
H         -1.70649        1.14487        2.48866
H         -0.07050        0.96887        1.80139
H         -0.36818        2.11342        3.14114
 
108
mesityl imide (S=1): E= -3729.033802 hartrees, G_corr= 0.78959 hartrees, no imaginary frequencies
Fe         0.00839       -0.70364       -0.00005
C          1.60564       -0.70676       -1.18799
N          1.67348       -1.26283       -2.43747
N          2.77215        0.01243       -1.09897
C         -1.10994       -1.43735       -1.53279
N         -2.45544       -1.39460       -1.82989
N         -0.58049       -2.01515       -2.66660
C         -1.58823       -0.73940        1.18819
C          1.14126       -1.41925        1.53092
N         -2.76853       -0.04270        1.10096
N         -1.64483       -1.29903        2.43667
N          2.48587       -1.35278        1.82761
C          2.76981       -1.89566        3.07788
N          0.62300       -2.00991        2.66331
C          1.58956       -2.31049        3.61088
C          2.83381       -0.90540       -3.12044
C          3.52699       -0.10223       -2.26961
C         -1.54099       -2.33060       -3.61551
C         -2.72887       -1.93899       -3.08189
C         -2.81156       -0.96535        3.12073
C         -3.52048       -0.17410        2.27174
C         -3.46916        0.28728       -0.16057
C         -0.76839       -2.38275        2.82428
C          0.81763       -2.36190       -2.82770
C          3.46547        0.35392        0.16351
C          3.63824       -0.92805        1.01000
H          4.49874        0.53260       -0.17849
C          3.07940        1.64079        0.87397
H          4.41039       -0.66481        1.75093
C          4.16869       -2.07761        0.15669
C         -3.61566       -0.99564       -1.01052
C         -4.12218       -2.15817       -0.16013
H         -4.39345       -0.74630       -1.75037
C         -5.46101       -2.14164        0.27379
C         -3.28309       -3.20919        0.24557
C         -3.77012       -4.21636        1.09235
C         -5.94681       -3.14699        1.11959
C         -5.09910       -4.18323        1.53809
C          3.35137       -3.14424       -0.25271
C          5.50716       -2.03250       -0.27630
C          6.01379       -3.02510       -1.12491
C          5.18757       -4.07708       -1.54712
C          3.85929       -4.13867       -1.10228
C          3.15186        2.83938        0.13560
C          3.04272        4.07804        0.77231
C          2.85993        4.14060        2.16261
C          2.77585        2.95691        2.90289
C          2.88619        1.71216        2.26312
H         -2.24854       -3.24787       -0.11112
H         -6.13660       -1.34451       -0.05988
H         -6.99240       -3.12785        1.44194
H         -3.11509       -5.04287        1.38824
H         -5.48055       -4.97422        2.19110
H          6.16617       -1.22280        0.06023
H          2.31764       -3.20507        0.10327
H          3.22140       -4.97743       -1.40114
H          7.05895       -2.98370       -1.44657
H          5.58540       -4.85810       -2.20235
H          3.32325        2.80244       -0.94565
H          2.63522        2.99490        3.98757
H          2.83604        0.80554        2.86998
H          3.11301        4.99788        0.18448
H          2.78934        5.11046        2.66438
H         -4.49349        0.29851        2.38692
H         -3.02817       -1.32005        4.12649
H         -3.74135       -1.99711       -3.47656
H         -1.29988       -2.79946       -4.56795
H          4.49071        0.38934       -2.38346
H          3.05760       -1.25397       -4.12676
H          1.35753       -2.78640        4.56207
H          3.78336       -1.93619        3.47202
C         -3.11096        1.58425       -0.86736
H         -4.50586        0.44321        0.18217
C         -3.20972        2.77861       -0.12539
C         -2.91908        1.66426       -2.25629
C         -3.12833        4.02137       -0.75828
C         -2.83587        2.91306       -2.89218
C         -2.94649        4.09240       -2.14829
H         -3.38041        2.73473        0.95568
H         -2.84903        0.76081       -2.86590
H         -2.69558        2.95753       -3.97664
H         -2.89782        5.06501       -2.64746
N         -0.00882        1.00668        0.00068
C         -0.02451        2.33747        0.00086
C          0.22657        3.06163       -1.22476
C          0.18871        4.45245       -1.19126
C         -0.28979        3.05511        1.22605
C         -0.28139        4.44791        1.19298
C         -0.05626        5.16891        0.00122
H         -3.22067        4.93721       -0.16711
H          0.35946        5.00922       -2.11978
H         -0.45701        5.00067        2.12277
C         -0.10300        6.67280       -0.01110
H          0.03217        7.09524        0.99710
H         -1.08439        7.02029       -0.38907
H          0.66364        7.09487       -0.68275
H          1.00088       -2.60256       -3.88328
H          1.05949       -3.24495       -2.21046
H         -0.94661       -2.62879        3.87948
H         -0.99421       -3.26896        2.20547
C          0.52462        2.31152       -2.49333
H          1.57743        1.97402       -2.50336
H         -0.10334        1.41080       -2.57864
H          0.36545        2.94952       -3.37613
C         -0.56749        2.29961        2.49596
H         -1.61600        1.94891        2.51376
H          0.07252        1.40697        2.57536
H         -0.41005        2.93877        3.37824
 
108
mesityl imide (S=0): E= -3729.026831 hartrees, G_corr= 0.790648 hartrees, no imaginary frequencies
Fe         0.07193       -0.56108       -0.01027
C          1.68031       -0.65376       -1.17207
N          1.82697       -1.39144       -2.31173
N          2.79159        0.15396       -1.16322
C         -0.93382       -1.62180       -1.38584
N         -2.27102       -1.57129       -1.76209
N         -0.36351       -2.26786       -2.46420
C         -1.50866       -0.85616        1.15263
C          1.22780       -1.37329        1.40447
N         -2.74161       -0.24977        1.11052
N         -1.53309       -1.55113        2.32871
N          2.54205       -1.09939        1.76566
C          2.84411       -1.60366        3.03326
N          0.76914       -2.05588        2.51289
C          1.72309       -2.19829        3.51247
C          2.97687       -1.05439       -3.01994
C          3.58650       -0.08170       -2.28976
C         -1.27393       -2.59609       -3.46064
C         -2.47847       -2.16526       -3.00970
C         -2.72574       -1.37860        3.02556
C         -3.48890       -0.56108        2.25171
C         -3.46810        0.05160       -0.14490
C         -0.56387       -2.59456        2.59621
C          1.03943       -2.58902       -2.52627
C          3.44597        0.63236        0.07725
C          3.69188       -0.58527        0.99650
H          4.46625        0.86833       -0.26879
C          2.95976        1.92215        0.71204
H          4.38873       -0.21473        1.76594
C          4.38740       -1.70720        0.22711
C         -3.49417       -1.22744       -1.01159
C         -3.99122       -2.41712       -0.19101
H         -4.24113       -1.01568       -1.79384
C         -5.33824       -2.44214        0.21782
C         -3.13605       -3.45625        0.20879
C         -3.61107       -4.48730        1.03339
C         -5.81354       -3.47246        1.03881
C         -4.94698       -4.49301        1.45820
C          3.72359       -2.89457       -0.12035
C          5.71950       -1.51943       -0.18819
C          6.36574       -2.48915       -0.96497
C          5.68775       -3.66110       -1.33268
C          4.36988       -3.86529       -0.90047
C          2.92103        3.07801       -0.09262
C          2.72700        4.33882        0.47820
C          2.57645        4.46503        1.86791
C          2.60606        3.32193        2.67460
C          2.79516        2.05546        2.10058
H         -2.09616       -3.46547       -0.13344
H         -6.02883       -1.65783       -0.11595
H         -6.86501       -3.48497        1.34189
H         -2.94015       -5.30100        1.32888
H         -5.31924       -5.30208        2.09416
H          6.26468       -0.61397        0.10562
H          2.70007       -3.06642        0.22821
H          3.84900       -4.79449       -1.15504
H          7.40428       -2.33505       -1.27368
H          6.19433       -4.42240       -1.93385
H          3.07554        2.99199       -1.17370
H          2.49189        3.41127        3.75939
H          2.82800        1.17997        2.75354
H          2.71238        5.22704       -0.16048
H          2.44354        5.45322        2.31882
H         -4.49933       -0.18504        2.39580
H         -2.92077       -1.85417        3.98458
H         -3.47031       -2.23591       -3.45155
H         -0.98630       -3.10300       -4.37985
H          4.51815        0.45425       -2.45698
H          3.25389       -1.53527       -3.95586
H          1.52128       -2.70705        4.45325
H          3.83640       -1.50103        3.46778
C         -3.23411        1.38506       -0.83091
H         -4.51449        0.11107        0.19823
C         -3.43266        2.55645       -0.07154
C         -3.09692        1.49314       -2.22393
C         -3.51288        3.80410       -0.69473
C         -3.17680        2.74749       -2.85006
C         -3.39491        3.90182       -2.09060
H         -3.56103        2.48444        1.01411
H         -2.94445        0.60330       -2.84008
H         -3.08136        2.81464       -3.93827
H         -3.47840        4.87607       -2.58203
N         -0.06971        1.07702       -0.01512
C         -0.23028        2.40544        0.02644
C         -0.15751        3.14999       -1.20498
C         -0.30653        4.53181       -1.13460
C         -0.46681        3.06088        1.28496
C         -0.65030        4.44254        1.27050
C         -0.56284        5.19964        0.08344
H         -3.68440        4.70152       -0.09296
H         -0.23419        5.11716       -2.05797
H         -0.85874        4.95655        2.21537
C         -0.71024        6.69638        0.11276
H         -1.24258        7.03800        1.01439
H         -1.24060        7.06679       -0.78059
H          0.28831        7.17540        0.11462
H          1.27500       -3.00905       -3.51269
H          1.29306       -3.32309       -1.74172
H         -0.73234       -2.99924        3.60262
H         -0.69387       -3.39686        1.84892
C          0.16562        2.44670       -2.49370
H          1.25092        2.24320       -2.55839
H         -0.34733        1.47400       -2.55291
H         -0.11773        3.06334       -3.35979
C         -0.60371        2.25402        2.54589
H         -1.62510        1.83724        2.62812
H          0.09453        1.40215        2.54735
H         -0.42217        2.87887        3.43343


110
mesityl imide formation TS: E= -3838.5139356 hartrees, G_corr= 0.796174 hartrees, 1 imaginary frequency at 672.8906i cm^{-1}
Fe         0.33486       -0.64462        0.01088
C          1.92750       -0.38211       -1.16168
N          2.22121       -1.10485       -2.28834
N          2.82633        0.65670       -1.22232
C         -0.50021       -1.81479       -1.44974
N         -1.80274       -2.13565       -1.76872
N          0.20451       -2.36588       -2.49446
C         -1.13768       -1.17493        1.23256
C          1.68564       -0.76007        1.57336
N         -2.49666       -0.97133        1.18635
N         -0.94900       -1.74723        2.46594
N          2.88007       -0.14672        1.88043
C          3.30775       -0.46533        3.16682
N          1.41396       -1.47016        2.72031
C          2.37911       -1.30379        3.70204
C          3.24824       -0.54193       -3.03838
C          3.63291        0.57050       -2.35609
C         -0.60644       -2.99207       -3.42663
C         -1.87785       -2.84489       -2.96543
C         -2.13288       -1.86972        3.18595
C         -3.10813       -1.38017        2.37392
C         -3.32719       -0.92468       -0.04107
C          0.29357       -2.38278        2.84765
C          1.65346       -2.40817       -2.54835
C          3.27223        1.48013       -0.08107
C          3.84711        0.56060        1.01620
H          4.18663        1.95849       -0.47178
C          2.38069        2.63457        0.33593
H          4.39086        1.23395        1.69808
C          4.84703       -0.42275        0.41091
C         -3.01806       -2.14862       -0.92839
C         -3.08040       -3.42839       -0.09218
H         -3.84772       -2.17280       -1.65297
C         -4.34206       -3.89435        0.32329
C         -1.92741       -4.11234        0.32689
C         -2.03294       -5.22955        1.16870
C         -4.44788       -5.01030        1.16329
C         -3.29150       -5.67625        1.59547
C          4.50656       -1.75823        0.13816
C          6.12015        0.05172        0.04518
C          7.03244       -0.79157       -0.60261
C          6.68088       -2.11896       -0.88888
C          5.41979       -2.60161       -0.51092
C          1.90185        3.49591       -0.66914
C          1.27415        4.69959       -0.33324
C          1.12508        5.06435        1.01314
C          1.60384        4.21550        2.01707
C          2.23256        3.00716        1.68188
H         -0.94176       -3.77720       -0.01307
H         -5.25352       -3.38967       -0.02012
H         -5.43562       -5.36731        1.47063
H         -1.12932       -5.76599        1.47750
H         -3.37339       -6.55309        2.24509
H          6.40766        1.08509        0.27460
H          3.52738       -2.14407        0.44079
H          5.15234       -3.64501       -0.70845
H          8.02319       -0.41429       -0.87395
H          7.39571       -2.77996       -1.38850
H          2.04173        3.22878       -1.72222
H          1.49477        4.49429        3.06978
H          2.60851        2.36768        2.48512
H          0.91267        5.36335       -1.12398
H          0.64095        6.00926        1.27604
H         -4.18305       -1.30383        2.52249
H         -2.17541       -2.29842        4.18524
H         -2.82634       -3.19010       -3.37244
H         -0.21771       -3.47447       -4.32167
H          4.41110        1.30091       -2.56643
H          3.60837       -0.97828       -3.96784
H          2.32579       -1.79116        4.67408
H          4.23855       -0.07828        3.57712
C         -3.59737        0.41055       -0.70959
H         -4.31721       -1.21101        0.35125
C         -4.15231        1.43341        0.08467
C         -3.58952        0.55495       -2.10627
C         -4.71250        2.56670       -0.51047
C         -4.16063        1.69109       -2.70232
C         -4.73191        2.69224       -1.90868
H         -4.17030        1.32911        1.17485
H         -3.15959       -0.22004       -2.74642
H         -4.16815        1.78304       -3.79300
H         -5.19280        3.56793       -2.37579
N         -0.46699        1.03144       -0.55600
C         -0.99030        2.24324       -0.08271
C         -1.48546        3.31561       -0.92888
C         -2.13517        4.40119       -0.33577
C         -1.10884        2.42248        1.33899
C         -1.82854        3.51372        1.85050
C         -2.36382        4.52115        1.04511
H         -5.15483        3.34584        0.11711
H         -2.48411        5.20145       -0.99725
H         -1.93003        3.58992        2.93930
C         -3.12051        5.69127        1.61601
H         -2.76164        6.64500        1.19149
H         -3.02973        5.73880        2.71272
H         -4.19664        5.61839        1.36885
H          1.96068       -2.73961       -3.54878
H          2.02953       -3.12683       -1.79933
H          0.22153       -2.70927        3.89335
H          0.46120       -3.26619        2.20740
N         -0.07022        1.19692       -2.10676
N         -0.13266        0.55627       -3.04919
C         -1.28042        3.44173       -2.42207
H         -0.21034        3.42837       -2.69435
H         -1.78426        2.65538       -3.00031
H         -1.69051        4.40868       -2.75358
C         -0.51852        1.50569        2.37195
H         -1.27232        0.80938        2.77857
H          0.30903        0.91615        1.95860
H         -0.13956        2.10086        3.21790
