3
co2_acetonitrile_b3lyp     el energy= -188.582672536
O     0.000000  0.000000  1.166216
C     0.000000  0.000000  0.000000
O     0.000000  0.000000 -1.166216

33
3_acetonitrile_b3lyp     el energy= -1035.95238143
Ni    0.000000  0.000000  0.928455
Cl    0.000000  0.000000  3.176952
C     0.000000  1.953203  0.612534
C     0.000000 -1.953203  0.612534
N     0.000000  0.000000 -0.946925
C     0.000000  3.607816 -0.967578
C     0.000000  4.187104  0.261315
C     0.000000 -4.187104  0.261315
C     0.000000 -3.607816 -0.967578
C     0.000000 -1.161040 -1.638943
C     0.000000 -1.231293 -3.005864
C     0.000000  0.000000 -3.784995
C     0.000000  1.231293 -3.005864
C     0.000000  1.161040 -1.638943
C     0.000000  3.442034  2.646432
C     0.000000 -3.442034  2.646432
N     0.000000  2.242705 -0.733199
N     0.000000  3.164353  1.207906
N     0.000000 -2.242705 -0.733199
N     0.000000 -3.164353  1.207906
H     0.000000  4.034926 -1.964619
H     0.000000  5.231821  0.555172
H     0.000000 -5.231821  0.555172
H     0.000000 -4.034926 -1.964619
H     0.000000 -2.190456 -3.527652
O     0.000000  0.000000 -5.039395
H     0.000000  2.190456 -3.527652
H    -0.897495  4.023167  2.902367
H     0.897495  4.023167  2.902367
H     0.000000  2.495530  3.186376
H     0.000000 -2.495530  3.186376
H     0.897495 -4.023167  2.902367
H    -0.897495 -4.023167  2.902367

33
3-_acetonitrile_b3lyp     el energy= -1036.06789399
Ni   -1.049813  0.033130  0.000000
Cl   -3.511343 -0.795596  0.000000
C    -0.596714  0.163066  2.013653
C    -0.596714  0.163066 -2.013653
N     0.992462 -0.068843  0.000000
C     1.061480  0.050700  3.605335
C    -0.126624  0.202252  4.246863
C    -0.126624  0.202252 -4.246863
C     1.061480  0.050700 -3.605335
C     1.668336 -0.066444 -1.152172
C     3.043554 -0.116740 -1.229974
C     3.808301 -0.159630  0.000000
C     3.043554 -0.116740  1.229974
C     1.668336 -0.066444  1.152172
C    -2.529403  0.460798  3.563167
C    -2.529403  0.460798 -3.563167
N     0.764072  0.027116  2.249739
N    -1.112079  0.267372  3.264427
N     0.764072  0.027116 -2.249739
N    -1.112079  0.267372 -3.264427
H     2.071310 -0.043385  3.988847
H    -0.359659  0.269821  5.304639
H    -0.359659  0.269821 -5.304639
H     2.071310 -0.043385 -3.988847
H     3.576451 -0.111396 -2.182641
O     5.079681 -0.210772  0.000000
H     3.576451 -0.111396  2.182641
H    -2.677750  1.429609  4.062570
H    -2.885367 -0.344346  4.222293
H    -3.086158  0.438171  2.621791
H    -3.086158  0.438171 -2.621791
H    -2.885367 -0.344346 -4.222293
H    -2.677750  1.429609 -4.062570

34
3A_acetonitrile_b3lyp     el energy= -1036.41927291
Ni   -0.032365 -0.952711 -0.005039
Cl   -0.112625 -3.175875  0.117590
C     1.921359 -0.702898 -0.022471
C    -1.961386 -0.581652 -0.019751
N     0.027303  0.930398 -0.019321
C     3.632870  0.823307 -0.013213
C     4.164087 -0.425862 -0.035182
C    -4.182866 -0.173824 -0.035378
C    -3.578812  1.042399 -0.019501
C    -1.114023  1.638073 -0.005147
C    -1.136053  3.018210  0.015527
C     0.111953  3.680102  0.025667
C     1.315932  2.942584  0.017968
C     1.208665  1.564309 -0.002781
C     3.320734 -2.788127 -0.045259
C    -3.474901 -2.584224 -0.042291
N     2.257630  0.636208 -0.007266
N     3.106951 -1.336768 -0.044887
N    -2.217331  0.774208 -0.011165
N    -3.181973 -1.145916 -0.038120
H     4.096919  1.804108 -0.008525
H     5.197420 -0.757602 -0.050981
H    -5.233996 -0.443656 -0.049000
H    -3.983744  2.049065 -0.017805
H    -2.067689  3.589047  0.026606
O     0.088864  5.011997  0.045387
H     2.286507  3.447720  0.030619
H     3.330302 -3.164160  0.987706
H     4.288679 -2.990696 -0.521274
H     2.515280 -3.270137 -0.604399
H    -2.862726 -3.080698 -0.801659
H    -4.539573 -2.710513 -0.274795
H    -3.255789 -3.013324  0.944181
H     1.024932  5.389355  0.054476

34
3A(0)_acetonitrile_b3lyp     el energy= -1036.54140132
Ni   -0.027752 -1.086900  0.001591
Cl   -0.084272 -3.637905 -0.089085
C     2.007963 -0.667185  0.018779
C    -2.041351 -0.572334  0.016403
N     0.020901  0.982791 -0.011409
C     3.628175  0.976274  0.003372
C     4.249207 -0.230053  0.022241
C    -4.259689 -0.031767  0.024020
C    -3.583161  1.144473  0.005294
C    -1.117820  1.670810 -0.009613
C    -1.158866  3.058056 -0.012776
C     0.083970  3.725729 -0.015557
C     1.293972  3.001541 -0.012192
C     1.189048  1.615562 -0.009173
C     3.539449 -2.636821  0.058186
C    -3.662094 -2.469224  0.056362
N     2.265354  0.700031  0.001232
N     3.251130 -1.203426  0.031014
N    -2.234848  0.805085  0.000494
N    -3.308046 -1.050581  0.030176
H     4.027308  1.984639 -0.009282
H     5.304098 -0.485467  0.029924
H    -5.325327 -0.237767  0.033382
H    -3.934871  2.170418 -0.005547
H    -2.089561  3.628986 -0.011422
O     0.053480  5.067670 -0.018895
H     2.255595  3.522088 -0.010251
H     4.097920 -2.885750  0.972402
H     4.141834 -2.909797 -0.820506
H     2.590839 -3.178543  0.041595
H    -2.739228 -3.053851  0.037204
H    -4.278317 -2.713125 -0.821262
H    -4.229419 -2.693324  0.971554
H     0.986727  5.440053 -0.019369

32
5+_acetonitrile_b3lyp     el energy= -1020.76796941
Ni    0.000007 -1.200005 -0.000025
C    -1.920243 -0.924299 -0.000006
C     1.920255 -0.924306 -0.000008
N    -0.000007  0.640131  0.000012
C    -3.621585  0.584611 -0.000004
C    -4.154180 -0.668502  0.000029
C     4.154178 -0.668468  0.000133
C     3.621565  0.584635 -0.000079
C     1.172146  1.325154  0.000013
C     1.236935  2.688746 -0.000001
C    -0.000011  3.465906  0.000001
C    -1.236889  2.688768  0.000013
C    -1.172219  1.325173  0.000014
C    -3.247229 -3.030067  0.000015
C     3.247267 -3.030049 -0.000012
N    -2.246440  0.406532  0.000010
N    -3.093874 -1.573662 -0.000010
N     2.246416  0.406529  0.000000
N     3.093884 -1.573647 -0.000020
H    -4.089753  1.563541 -0.000013
H    -5.187706 -1.000592  0.000048
H     5.187710 -1.000541  0.000240
H     4.089720  1.563572 -0.000150
H     2.194875  3.213444 -0.000013
O    -0.000021  4.716489 -0.000004
H    -2.194817  3.213341  0.000013
H    -3.798156 -3.341141 -0.898828
H    -3.797675 -3.341171  0.899144
H    -2.247990 -3.482494 -0.000261
H     2.248036 -3.482494 -0.000346
H     3.797672 -3.341154  0.899141
H     3.798246 -3.341103 -0.898829

32
5_acetonitrile_b3lyp     el energy= -1020.91663574
Ni   -0.000003 -1.317367  0.000509
C     1.965675 -0.971147  0.000183
C    -1.965672 -0.971156  0.000186
N     0.000006  0.662325 -0.003542
C     3.603669  0.637326 -0.001349
C     4.207807 -0.581171 -0.000282
C    -4.207803 -0.581163 -0.000315
C    -3.603653  0.637328 -0.001383
C    -1.158958  1.327120 -0.001597
C    -1.238292  2.699524  0.000507
C    -0.000012  3.471327  0.001060
C     1.238257  2.699526  0.000499
C     1.158993  1.327123 -0.001610
C     3.437863 -2.978060  0.001026
C    -3.437875 -2.978058  0.001071
N     2.239493  0.390757 -0.001167
N     3.194768 -1.537126  0.000675
N    -2.239481  0.390749 -0.001164
N    -3.194769 -1.537125  0.000687
H     4.019722  1.638965 -0.002274
H     5.258204 -0.853705 -0.000109
H    -5.258201 -0.853691 -0.000160
H    -4.019705  1.638967 -0.002328
H    -2.190237  3.233886  0.002313
O     0.000004  4.732071  0.002804
H     2.190202  3.233915  0.002285
H     4.011824 -3.260521  0.895483
H     4.001837 -3.262953 -0.899034
H     2.468667 -3.489943  0.007071
H    -2.468683 -3.489949  0.007154
H    -4.001828 -3.262966 -0.898998
H    -4.011862 -3.260491  0.895520

32
5-_acetonitrile_b3lyp     el energy= -1020.97572540
Ni    0.000004 -1.263304 -0.064355
C    -1.884408 -0.951657 -0.061114
C     1.884414 -0.951650 -0.061121
N    -0.000005  0.704913  0.455177
C    -3.580211  0.591667  0.247881
C    -4.145300 -0.640324  0.137382
C     4.145309 -0.640296  0.137294
C     3.580199  0.591677  0.247927
C     1.153042  1.346014  0.192370
C     1.228427  2.695363 -0.089256
C    -0.000007  3.458646 -0.178249
C    -1.228441  2.695360 -0.089263
C    -1.153062  1.346011  0.192367
C    -3.316372 -2.989045 -0.212675
C     3.316389 -2.989040 -0.212629
N    -2.210220  0.398981  0.146203
N    -3.111223 -1.555184 -0.044179
N     2.210218  0.398987  0.146204
N     3.111232 -1.555175 -0.044167
H    -4.025586  1.568384  0.402790
H    -5.185892 -0.945894  0.172698
H     5.185907 -0.945852  0.172546
H     4.025570  1.568389  0.402881
H     2.176715  3.191446 -0.306663
O    -0.000015  4.714739 -0.413510
H    -2.176645  3.191409 -0.306641
H    -4.128649 -3.166151 -0.932643
H    -3.576139 -3.459345  0.747647
H    -2.382543 -3.423151 -0.588956
H     2.382555 -3.423162 -0.588878
H     3.576183 -3.459322  0.747695
H     4.128649 -3.166154 -0.932613

33
5A_acetonitrile_b3lyp     el energy= -1021.39123726
Ni   -0.011657 -1.357530  0.000598
C     1.956377 -1.016015  0.000037
C    -1.974737 -0.988184  0.000161
N     0.002366  0.639709 -0.001833
C     3.605234  0.591019 -0.001384
C     4.199412 -0.630407 -0.000973
C    -4.212245 -0.571932 -0.001021
C    -3.601131  0.641203 -0.001334
C    -1.154329  1.294297 -0.000820
C    -1.216754  2.679195  0.000393
C     0.021039  3.363037  0.000782
C     1.248259  2.662338  0.000239
C     1.166764  1.276403 -0.000921
C     3.419887 -3.025390  0.001265
C    -3.465796 -2.977385  0.001152
N     2.237115  0.348935 -0.000824
N     3.180672 -1.582815 -0.000152
N    -2.236639  0.380300 -0.000664
N    -3.206803 -1.538248 -0.000195
H     4.027137  1.590570 -0.002243
H     5.248361 -0.909256 -0.001256
H    -5.264945 -0.836250 -0.001391
H    -4.008863  1.646650 -0.002165
H    -2.154606  3.238797  0.001324
O    -0.031499  4.702002  0.002076
H     2.199797  3.201662  0.001038
H     3.985046 -3.307835  0.901210
H     3.992031 -3.308196 -0.894111
H     2.449180 -3.534376 -0.002399
H    -2.502193 -3.499701 -0.002767
H    -4.041954 -3.252300 -0.894108
H    -4.034580 -3.252203  0.901175
H     0.895134  5.093012  0.002560

35
6_acetonitrile_b3lyp     el energy= -1209.49932409
Ni    0.000012 -0.999471 -0.328444
C    -1.990106 -0.625466 -0.298533
C     1.990102 -0.625447 -0.298524
N    -0.000008  0.981931 -0.127394
C    -3.609525  0.982038 -0.146685
C    -4.221274 -0.224915 -0.287297
C     4.221264 -0.224882 -0.287349
C     3.609512  0.982068 -0.146730
C     1.159432  1.645192 -0.043186
C     1.238000  3.005047  0.123746
C    -0.000020  3.772991  0.215842
C    -1.238033  3.005036  0.123752
C    -1.159453  1.645182 -0.043189
C    -3.466374 -2.613569 -0.555015
C     3.466357 -2.613553 -0.554990
N    -2.247222  0.724600 -0.154473
N    -3.215397 -1.183501 -0.374759
N     2.247209  0.724622 -0.154477
N     3.215392 -1.183478 -0.374761
H    -4.018100  1.981539 -0.043617
H    -5.273077 -0.488620 -0.332085
H     5.273068 -0.488582 -0.332156
H     4.018084  1.981572 -0.043681
H     2.190796  3.533813  0.190626
O    -0.000024  5.022011  0.366484
H    -2.190834  3.533793  0.190641
H    -3.879782 -2.798321 -1.557261
H    -4.181390 -2.958308  0.205149
H    -2.517114 -3.147721 -0.438725
H     2.517118 -3.147708 -0.438564
H     4.181472 -2.958256  0.205097
H     3.879642 -2.798342 -1.557280
O    -0.000034 -3.304876  0.666786
C     0.000039 -2.258854  1.278311
O     0.000113 -1.693895  2.337782

36
6A_acetonitrile_b3lyp     el energy= -1209.97759516
Ni   -0.053619 -0.863971 -0.485723
C    -1.990042 -0.374583 -0.417807
C     1.933389 -0.658783 -0.404054
N     0.086745  1.089044 -0.087125
C    -3.508417  1.328093 -0.109646
C    -4.195754  0.180544 -0.345723
C     4.195655 -0.428170 -0.315920
C     3.679546  0.807354 -0.086737
C     1.290552  1.638776  0.034101
C     1.459936  2.989734  0.294387
C     0.279031  3.757016  0.423000
C    -0.998872  3.168251  0.289516
C    -1.024599  1.804876  0.028217
C    -3.604990 -2.222122 -0.817624
C     3.266634 -2.721348 -0.788597
N    -2.163477  0.982695 -0.154627
N    -3.254458 -0.832295 -0.526888
N     2.299211  0.659576 -0.141524
N     3.119297 -1.294610 -0.503031
H    -3.851581  2.338717  0.085455
H    -5.263126 -0.008924 -0.399369
H     5.224823 -0.769997 -0.361278
H     4.163382  1.758487  0.109447
H     2.438074  3.464214  0.398408
O     0.436671  5.063809  0.673759
H    -1.905583  3.771865  0.388193
H    -4.066513 -2.291803 -1.813544
H    -4.311939 -2.589240 -0.060133
H    -2.688042 -2.822189 -0.789646
H     2.271886 -3.181050 -0.765169
H     3.907969 -3.184658 -0.025446
H     3.719432 -2.860969 -1.781152
H    -0.456197  5.520885  0.748955
O    -0.266307 -4.024502  0.621726
C    -0.294382 -3.418554  1.619214
O    -0.322689 -2.825747  2.622506

10
acetone_acetonitrile_b3lyp     el energy= -193.160622141
C     0.000000  0.000000  0.182607
O     0.000000  0.000000  1.404301
C     0.000000  1.289041 -0.613976
C     0.000000 -1.289041 -0.613976
H     0.000000  2.154396  0.058201
H     0.883554  1.326150 -1.269683
H    -0.883554  1.326150 -1.269683
H     0.000000 -2.154396  0.058201
H    -0.883554 -1.326150 -1.269683
H     0.883554 -1.326150 -1.269683

11
butone_acetonitrile_b3lyp     el energy= -231.236760269
C     0.073156  0.668359  0.000000
O     0.339047  1.849721  0.000000
C    -0.118920 -0.371265  1.108680
C    -0.118920 -0.371265 -1.108680
H     0.677622 -0.399146  1.868182
H    -1.086074 -0.243267  1.622696
H    -1.086074 -0.243267 -1.622696
H     0.677622 -0.399146 -1.868182
C    -0.118920 -1.473682  0.000000
H     0.807384 -2.082596  0.000000
H    -1.001241 -2.143227  0.000000

14
pentone_acetonitrile_b3lyp     el energy= -270.578137343
C     0.000000  0.000000  0.920917
O     0.000000  0.000000  2.139262
C     0.000000  1.241485  0.031488
C     0.000000 -1.241485  0.031488
H    -0.693129  2.005600  0.412712
H     1.018725  1.669111  0.084495
H     0.693129 -2.005600  0.412712
H    -1.018725 -1.669111  0.084495
C    -0.301582  0.712696 -1.382520
C     0.301582 -0.712696 -1.382520
H    -1.391175  0.656030 -1.534893
H     0.112994  1.349323 -2.175918
H     1.391175 -0.656030 -1.534893
H    -0.112994 -1.349323 -2.175918

17
hexone_acetonitrile_b3lyp     el energy= -309.889533606
C     1.174747 -0.000078 -0.000119
O     2.397556  0.000061  0.000745
C     0.361443  1.235359 -0.350400
C     0.361392 -1.235826  0.349160
H     0.959583  2.131300 -0.127117
H     0.212238  1.216682 -1.447498
H     0.959337 -2.131547  0.124392
H     0.213181 -1.218530  1.446419
C    -0.999946  1.237675  0.366407
H    -0.818873  1.255341  1.452838
H    -1.543773  2.163854  0.129416
C    -1.857708  0.000132  0.000771
C    -1.000528 -1.237285 -0.366524
H    -2.516113 -0.238064  0.847555
H    -2.517704  0.238257 -0.844790
H    -0.820361 -1.254105 -1.453119
H    -1.544358 -2.163536 -0.129819

25
anthrone_acetonitrile_b3lyp     el energy= -614.759830455
C     0.000000  2.490356  1.230961
H     0.000000  2.455627  2.319670
C     0.000000  1.272512  0.521266
C     0.000000  0.000000  1.287495
C     0.000000  1.276228 -0.887255
C     0.000000  0.000000 -1.685261
C     0.000000  2.510953 -1.557201
H     0.000000  2.521917 -2.648982
C     0.000000  3.710955 -0.849362
H     0.000000  4.658628 -1.390715
C     0.000000  3.703741  0.555246
H     0.000000  4.642612  1.110438
C     0.000000 -1.272512  0.521266
C     0.000000 -1.276228 -0.887255
C     0.000000 -2.510953 -1.557201
H     0.000000 -2.521917 -2.648982
C     0.000000 -3.710955 -0.849362
H     0.000000 -4.658628 -1.390715
C     0.000000 -3.703741  0.555246
H     0.000000 -4.642612  1.110438
C     0.000000 -2.490356  1.230961
H     0.000000 -2.455627  2.319670
O     0.000000  0.000000  2.523299
H    -0.886885  0.000000 -2.372233
H     0.886885  0.000000 -2.372233

12
benzodione_acetonitrile_b3lyp     el energy= -381.458136728
C    -0.672588  1.271743 -0.000001
C    -1.439984  0.000000  0.000001
C     0.672588  1.271743 -0.000003
C     1.439984  0.000000 -0.000001
C    -0.672588 -1.271743  0.000003
C     0.672588 -1.271743  0.000001
O    -2.668090  0.000000  0.000002
O     2.668090  0.000000 -0.000002
H    -1.261675  2.194825 -0.000002
H     1.261675  2.194825 -0.000005
H    -1.261675 -2.194825  0.000005
H     1.261675 -2.194825  0.000002

33
3_dmso_b3lyp     el energy= -1035.95292494
Ni    0.000000  0.000000  0.928705
Cl    0.000000  0.000000  3.177321
C     0.000000  1.953455  0.612586
C     0.000000 -1.953455  0.612586
N     0.000000  0.000000 -0.946176
C     0.000000  3.607993 -0.967796
C     0.000000  4.187938  0.260658
C     0.000000 -4.187938  0.260658
C     0.000000 -3.607993 -0.967796
C     0.000000 -1.161095 -1.638534
C     0.000000 -1.231547 -3.005282
C     0.000000  0.000000 -3.784034
C     0.000000  1.231547 -3.005282
C     0.000000  1.161095 -1.638534
C     0.000000  3.443491  2.645320
C     0.000000 -3.443491  2.645320
N     0.000000  2.242981 -0.733023
N     0.000000  3.165086  1.207100
N     0.000000 -2.242981 -0.733023
N     0.000000 -3.165086  1.207100
H     0.000000  4.034703 -1.965100
H     0.000000  5.232772  0.554492
H     0.000000 -5.232772  0.554492
H     0.000000 -4.034703 -1.965100
H     0.000000 -2.190585 -3.527522
O     0.000000  0.000000 -5.038603
H     0.000000  2.190585 -3.527522
H    -0.897597  4.024814  2.900690
H     0.897597  4.024814  2.900690
H     0.000000  2.497146  3.185531
H     0.000000 -2.497146  3.185531
H     0.897597 -4.024814  2.900690
H    -0.897597 -4.024814  2.900690

34
3A_dmso_b3lyp     el energy= -1036.42032234
Ni   -0.032336 -0.952793 -0.005041
Cl   -0.112525 -3.176402  0.117906
C     1.921514 -0.702840 -0.022511
C    -1.961542 -0.581700 -0.019740
N     0.027334  0.930276 -0.019283
C     3.632796  0.823611 -0.013113
C     4.164260 -0.425463 -0.035182
C    -4.183054 -0.173509 -0.035437
C    -3.578730  1.042579 -0.019523
C    -1.113983  1.637915 -0.005140
C    -1.136096  3.017993  0.015529
C     0.111882  3.679958  0.025676
C     1.316003  2.942580  0.017996
C     1.208659  1.564324 -0.002756
C     3.321493 -2.787812 -0.045603
C    -3.475741 -2.583935 -0.042494
N     2.257640  0.636259 -0.007247
N     3.107253 -1.336535 -0.044972
N    -2.217339  0.774124 -0.011167
N    -3.182287 -1.145759 -0.038158
H     4.096557  1.804656 -0.008355
H     5.197688 -0.757122 -0.051050
H    -5.234286 -0.443222 -0.049143
H    -3.983366  2.049459 -0.017843
H    -2.067980  3.588674  0.026576
O     0.088614  5.011789  0.045412
H     2.286672  3.447872  0.030640
H     3.330899 -3.164100  0.987338
H     4.289759 -2.989882 -0.521310
H     2.516442 -3.269970 -0.605254
H    -2.863906 -3.080545 -0.802100
H    -4.540563 -2.709660 -0.274918
H    -3.256814 -3.013257  0.943982
H     1.025331  5.389063  0.054456

33
3_gas_b3lyp     el energy= -1035.90805367
Ni    0.000000  0.000000  0.921802
Cl    0.000000  0.000000  3.145808
C     0.000000  1.939681  0.609375
C     0.000000 -1.939681  0.609375
N     0.000000  0.000000 -0.952517
C     0.000000  3.607582 -0.948782
C     0.000000  4.177012  0.285397
C     0.000000 -4.177012  0.285397
C     0.000000 -3.607582 -0.948782
C     0.000000 -1.161345 -1.650395
C     0.000000 -1.235753 -3.010952
C     0.000000  0.000000 -3.807963
C     0.000000  1.235753 -3.010952
C     0.000000  1.161345 -1.650395
C     0.000000  3.382445  2.664603
C     0.000000 -3.382445  2.664603
N     0.000000  2.242245 -0.731494
N     0.000000  3.145513  1.220621
N     0.000000 -2.242245 -0.731494
N     0.000000 -3.145513  1.220621
H     0.000000  4.044527 -1.935771
H     0.000000  5.215346  0.583987
H     0.000000 -5.215346  0.583987
H     0.000000 -4.044527 -1.935771
H     0.000000 -2.181469 -3.543820
O     0.000000  0.000000 -5.041536
H     0.000000  2.181469 -3.543820
H    -0.894558  3.951381  2.941364
H     0.894558  3.951381  2.941364
H     0.000000  2.417337  3.172762
H     0.000000 -2.417337  3.172762
H     0.894558 -3.951381  2.941364
H    -0.894558 -3.951381  2.941364

34
3A_gas_b3lyp     el energy= -1036.31211395
Ni   -0.008303 -0.955264  0.000058
Cl   -0.025159 -3.136918  0.000885
C     1.932517 -0.665849  0.000103
C    -1.943597 -0.634889 -0.000315
N     0.007701  0.935794 -0.000331
C     3.618743  0.893693 -0.000631
C     4.168938 -0.345572 -0.000721
C    -4.174373 -0.278654 -0.000469
C    -3.604166  0.951633 -0.000527
C    -1.153525  1.611710 -0.000225
C    -1.204325  2.993121  0.000116
C     0.026143  3.681337  0.000427
C     1.247345  2.976673  0.000373
C     1.175806  1.591255 -0.000029
C     3.369197 -2.725659 -0.000023
C    -3.413769 -2.671320  0.000093
N     2.243699  0.686819 -0.000158
N     3.128429 -1.275630 -0.000291
N    -2.233125  0.721788 -0.000492
N    -3.149151 -1.225692 -0.000339
H     4.076547  1.871350 -0.001155
H     5.204676 -0.654064 -0.001077
H    -5.214944 -0.570361 -0.000566
H    -4.043518  1.937805 -0.000980
H    -2.132047  3.553519  0.000206
O    -0.045409  5.015746  0.000818
H     2.199456  3.498472  0.000709
H     3.939431 -2.992806  0.895280
H     3.938866 -2.993233 -0.895550
H     2.406872 -3.237033  0.000441
H    -2.460268 -3.198763 -0.000108
H    -3.988484 -2.929538 -0.894975
H    -3.987828 -2.929127  0.895703
H     0.832216  5.426382  0.001111

10
acetone_gas_b3lyp     el energy= -193.150571229
C     0.000000  0.000000  0.187483
O     0.000000  0.000000  1.399982
C     0.000000  1.293781 -0.614695
C     0.000000 -1.293781 -0.614695
H     0.000000  2.151272  0.063568
H     0.881647  1.341443 -1.268888
H    -0.881647  1.341443 -1.268888
H     0.000000 -2.151272  0.063568
H    -0.881647 -1.341443 -1.268888
H     0.881647 -1.341443 -1.268888

11
butone_gas_b3lyp     el energy= -231.222325629
C     0.045139  0.681077  0.000000
O     0.200666  1.871109  0.000000
C    -0.070954 -0.381541  1.111712
C    -0.070954 -0.381541 -1.111712
H     0.762974 -0.391187  1.824231
H    -1.005316 -0.296727  1.681760
H    -1.005316 -0.296727 -1.681760
H     0.762974 -0.391187 -1.824231
C    -0.070954 -1.477960  0.000000
H     0.830993 -2.097785  0.000000
H    -0.945295 -2.135468  0.000000

14
pentone_gas_b3lyp     el energy= -270.565599537
C     0.000000  0.000000  0.930099
O     0.000000  0.000000  2.138023
C     0.000000  1.245046  0.029859
C     0.000000 -1.245046  0.029859
H    -0.696884  2.001690  0.406799
H     1.008296  1.684437  0.083207
H     0.696884 -2.001690  0.406799
H    -1.008296 -1.684437  0.083207
C    -0.299358  0.713818 -1.382391
C     0.299358 -0.713818 -1.382391
H    -1.386031  0.659604 -1.538614
H     0.111455  1.344733 -2.178584
H     1.386031 -0.659604 -1.538614
H    -0.111455 -1.344733 -2.178584

17
hexone_gas_b3lyp     el energy= -309.876801849
C     1.182686 -0.000014 -0.000045
O     2.395170  0.000019  0.000257
C     0.359963  1.239369 -0.350682
C     0.359951 -1.239543  0.350205
H     0.957951  2.129061 -0.121852
H     0.210981  1.235309 -1.443337
H     0.957869 -2.129114  0.120676
H     0.211485 -1.236121  1.442923
C    -0.999900  1.237360  0.367191
H    -0.818905  1.253297  1.451383
H    -1.547908  2.160758  0.141126
C    -1.857394  0.000094  0.000224
C    -1.000184 -1.237252 -0.367118
H    -2.517759 -0.238720  0.844437
H    -2.517988  0.239045 -0.843774
H    -0.819617 -1.253135 -1.451384
H    -1.548195 -2.160609 -0.140905

25
anthrone_gas_b3lyp     el energy= -614.739325107
C     0.000000  2.486630  1.230063
H     0.000000  2.435940  2.315519
C     0.000000  1.274233  0.517616
C     0.000000  0.000000  1.290400
C     0.000000  1.281829 -0.887894
C     0.000000  0.000000 -1.687552
C     0.000000  2.515194 -1.556092
H     0.000000  2.531205 -2.645571
C     0.000000  3.713350 -0.845514
H     0.000000  4.659628 -1.383304
C     0.000000  3.701364  0.556628
H     0.000000  4.636526  1.112559
C     0.000000 -1.274233  0.517616
C     0.000000 -1.281829 -0.887894
C     0.000000 -2.515194 -1.556092
H     0.000000 -2.531205 -2.645571
C     0.000000 -3.713350 -0.845514
H     0.000000 -4.659628 -1.383304
C     0.000000 -3.701364  0.556628
H     0.000000 -4.636526  1.112559
C     0.000000 -2.486630  1.230063
H     0.000000 -2.435940  2.315519
O     0.000000  0.000000  2.516236
H    -0.871516  0.000000 -2.361533
H     0.871516  0.000000 -2.361533

12
benzodione_gas_b3lyp     el energy= -381.441139217
C    -0.672203  1.269698 -0.000001
C    -1.447632  0.000000  0.000001
C     0.672203  1.269698 -0.000003
C     1.447632  0.000000 -0.000001
C    -0.672203 -1.269698  0.000003
C     0.672203 -1.269698  0.000001
O    -2.669544  0.000000  0.000002
O     2.669544  0.000000 -0.000002
H    -1.261542  2.184381 -0.000002
H     1.261542  2.184381 -0.000005
H    -1.261542 -2.184381  0.000005
H     1.261542 -2.184381  0.000002

3
co2_acetonitrile_pbepbe     el energy= -188.395830364
O     0.000000  0.000000  1.177529
C     0.000000  0.000000  0.000000
O     0.000000  0.000000 -1.177529

33
3_acetonitrile_pbepbe     el energy= -1034.97188849
Ni   -0.904387  0.000780  0.000000
Cl   -3.125975 -0.121812  0.000000
C    -0.611413  0.016993  1.912986
C    -0.611413  0.016993 -1.912986
N     0.955933  0.018589  0.000000
C     0.936623  0.020652  3.613253
C    -0.317187  0.039313  4.164773
C    -0.317187  0.039313 -4.164773
C     0.936623  0.020652 -3.613253
C     1.653446  0.002563 -1.168041
C     3.028486 -0.017837 -1.236187
C     3.812043 -0.027369  0.000000
C     3.028486 -0.017837  1.236187
C     1.653446  0.002563  1.168041
C    -2.690474  0.051872  3.346122
C    -2.690474  0.051872 -3.346122
N     0.735316  0.008314  2.241732
N    -1.241566  0.038956  3.119472
N     0.735316  0.008314 -2.241732
N    -1.241566  0.038956 -3.119472
H     1.931071  0.020367  4.067824
H    -0.639561  0.056895  5.209926
H    -0.639561  0.056895 -5.209926
H     1.931071  0.020367 -4.067824
H     3.552912 -0.030371 -2.204736
O     5.075100 -0.046149  0.000000
H     3.552912 -0.030371  2.204736
H    -2.866055  0.258540  4.418173
H    -3.125110 -0.929938  3.077426
H    -3.156491  0.838401  2.727219
H    -3.156491  0.838401 -2.727219
H    -3.125110 -0.929938 -3.077426
H    -2.866055  0.258540 -4.418173

33
3-_acetonitrile_pbepbe     el energy= -1035.07878236
Ni    1.000465 -0.029102  0.000000
Cl    3.339262  0.888500  0.000000
C     0.604852 -0.199846  1.939058
C     0.604852 -0.199846 -1.939058
N    -0.983570  0.177073  0.000000
C    -0.992186  0.000081  3.606775
C     0.225729 -0.189420  4.203804
C     0.225729 -0.189420 -4.203804
C    -0.992186  0.000081 -3.606775
C    -1.669313  0.106906 -1.160415
C    -3.052498  0.088822 -1.234541
C    -3.825494  0.115001  0.000000
C    -3.052498  0.088822  1.234541
C    -1.669313  0.106906  1.160415
C     2.589564 -0.556711  3.424354
C     2.589564 -0.556711 -3.424354
N    -0.749882 -0.002234  2.238467
N     1.170288 -0.303813  3.183526
N    -0.749882 -0.002234 -2.238467
N     1.170288 -0.303813 -3.183526
H    -1.988793  0.145165  4.032062
H     0.501965 -0.252264  5.260461
H     0.501965 -0.252264 -5.260461
H    -1.988793  0.145165 -4.032062
H    -3.584942  0.027382 -2.196600
O    -5.104528  0.116297  0.000000
H    -3.584942  0.027382  2.196600
H     2.725445 -1.556809  3.884040
H     2.998087  0.216456  4.105453
H     3.115369 -0.511357  2.455983
H     3.115369 -0.511357 -2.455983
H     2.998087  0.216456 -4.105453
H     2.725445 -1.556809 -3.884040

34
3A_acetonitrile_pbepbe     el energy= -1035.43623259
Ni   -0.024898 -0.932476 -0.002061
Cl   -0.075572 -3.138539  0.123617
C     1.893544 -0.690561 -0.017168
C    -1.928977 -0.597594 -0.017180
N     0.020449  0.930711 -0.017504
C     3.631899  0.822852 -0.017922
C     4.149967 -0.443470 -0.037526
C    -4.170680 -0.242024 -0.038809
C    -3.591819  0.997836 -0.021572
C    -1.131660  1.640616 -0.003941
C    -1.161690  3.027364  0.015049
C     0.087124  3.702490  0.024461
C     1.300606  2.967332  0.017229
C     1.204486  1.582124 -0.002096
C     3.276049 -2.799258 -0.056315
C    -3.411248 -2.637321 -0.049365
N     2.253493  0.652369 -0.006916
N     3.082183 -1.344542 -0.038769
N    -2.223544  0.760988 -0.009572
N    -3.147831 -1.193632 -0.037771
H     4.111117  1.806125 -0.015464
H     5.187243 -0.791392 -0.054214
H    -5.223536 -0.539479 -0.055395
H    -4.022311  2.003418 -0.021438
H    -2.107460  3.593559  0.025571
O     0.053678  5.040416  0.042815
H     2.277986  3.480602  0.029105
H     2.978361 -3.230657  0.918408
H     4.347726 -2.996986 -0.243823
H     2.661260 -3.244971 -0.858044
H    -2.807111 -3.117227 -0.839219
H    -4.488480 -2.784773 -0.250727
H    -3.147761 -3.075621  0.932204
H     1.006556  5.414995  0.051369

34
3A(0)_acetonitrile_pbepbe     el energy= -1035.55090490
Ni   -0.020708 -1.028533  0.028564
Cl   -0.045766 -3.304697 -0.890750
C     1.921002 -0.671709  0.206859
C    -1.949783 -0.605526  0.202087
N     0.012989  0.948870 -0.163358
C     3.622083  0.894564 -0.011729
C     4.190679 -0.335587  0.177130
C    -4.206478 -0.190772  0.179569
C    -3.595732  1.019465 -0.006525
C    -1.139441  1.644489 -0.099681
C    -1.184647  3.036764 -0.083436
C     0.059951  3.717788 -0.102073
C     1.279310  2.994232 -0.082785
C     1.187773  1.602727 -0.099860
C     3.365194 -2.682974  0.561496
C    -3.462420 -2.567225  0.550564
N     2.246563  0.679350  0.000798
N     3.151605 -1.259611  0.302824
N    -2.228727  0.756437  0.001235
N    -3.199856 -1.150811  0.299225
H     4.068543  1.880907 -0.165084
H     5.241686 -0.634594  0.233764
H    -5.267096 -0.453266  0.238094
H    -4.007664  2.021603 -0.154093
H    -2.129036  3.601986 -0.036950
O     0.019905  5.066527 -0.097625
H     2.247791  3.520622 -0.034694
H     3.829123 -2.820746  1.559253
H     4.033342 -3.106825 -0.214600
H     2.386155 -3.189219  0.524558
H    -2.500870 -3.106134  0.514877
H    -4.141895 -2.965085 -0.229440
H    -3.933753 -2.693801  1.546320
H     0.969337  5.434050 -0.092802

32
5+_acetonitrile_pbepbe     el energy= -1019.78993514
Ni    0.000000  1.183539 -0.000018
C     1.894460  0.919347 -0.000003
C    -1.894460  0.919347 -0.000006
N     0.000000 -0.644370  0.000016
C     3.628846 -0.568490 -0.000016
C     4.142678  0.703563  0.000055
C    -4.142678  0.703562  0.000233
C    -3.628846 -0.568491 -0.000160
C    -1.179384 -1.336088  0.000017
C    -1.239658 -2.708334 -0.000004
C     0.000000 -3.490709  0.000003
C     1.239659 -2.708334  0.000017
C     1.179384 -1.336088  0.000018
C     3.189978  3.052933 -0.000007
C    -3.189979  3.052932 -0.000043
N     2.249160 -0.413318  0.000011
N     3.066482  1.593439 -0.000011
N    -2.249160 -0.413318 -0.000007
N    -3.066482  1.593439 -0.000025
H     4.116610 -1.547761 -0.000038
H     5.178491  1.056923  0.000093
H    -5.178491  1.056922  0.000428
H    -4.116610 -1.547762 -0.000300
H    -2.208804 -3.232916 -0.000027
O     0.000000 -4.750010 -0.000005
H     2.208803 -3.232917  0.000016
H     3.738827  3.377750 -0.906182
H     3.738438  3.377782  0.906394
H     2.173082  3.487710 -0.000233
H    -2.173084  3.487710 -0.000364
H    -3.738361  3.377792  0.906400
H    -3.738907  3.377738 -0.906175

32
5_acetonitrile_pbepbe     el energy= -1019.93454069
Ni    0.000000 -1.271559 -0.000048
C    -1.917263 -0.965459 -0.000136
C     1.917263 -0.965459 -0.000138
N     0.000000  0.670939  0.002178
C    -3.608876  0.606071  0.000791
C    -4.181423 -0.639491  0.000107
C     4.181423 -0.639492  0.000115
C     3.608876  0.606071  0.000792
C     1.167484  1.343816  0.000917
C     1.243157  2.723397 -0.000393
C     0.000000  3.500481 -0.001046
C    -1.243156  2.723397 -0.000391
C    -1.167484  1.343816  0.000918
C    -3.338362 -3.017555 -0.000786
C     3.338361 -3.017555 -0.000792
N    -2.237102  0.397124  0.000699
N    -3.141653 -1.569093 -0.000467
N     2.237102  0.397124  0.000697
N     3.141652 -1.569093 -0.000469
H    -4.055592  1.604121  0.001300
H    -5.232177 -0.943547 -0.000038
H     5.232177 -0.943548 -0.000024
H     4.055593  1.604121  0.001302
H     2.204684  3.260029 -0.001319
O     0.000000  4.768539 -0.001414
H    -2.204683  3.260029 -0.001316
H    -3.905367 -3.321458 -0.903422
H    -3.898412 -3.323012  0.905690
H    -2.343513 -3.499089 -0.004993
H     2.343512 -3.499089 -0.005014
H     3.898399 -3.323017  0.905690
H     3.905378 -3.321456 -0.903421

32
5-_acetonitrile_pbepbe     el energy= -1020.01740779
Ni    0.000000 -1.244963  0.054766
C     1.869312 -0.953557  0.067965
C    -1.869313 -0.953556  0.067965
N     0.000000  0.693001 -0.447704
C     3.591396  0.582859 -0.231441
C     4.146834 -0.666750 -0.130236
C    -4.146829 -0.666757 -0.130308
C    -3.591399  0.582866 -0.231381
C    -1.160473  1.351784 -0.185146
C    -1.232029  2.711324  0.084193
C     0.000001  3.483220  0.165311
C     1.232031  2.711325  0.084187
C     1.160473  1.351783 -0.185144
C     3.282120 -3.012004  0.204733
C    -3.282122 -3.012001  0.204750
N     2.216967  0.404556 -0.132879
N     3.103093 -1.573671  0.043346
N    -2.216968  0.404557 -0.132876
N    -3.103094 -1.573669  0.043350
H     4.051325  1.563613 -0.379358
H     5.192949 -0.984134 -0.167331
H    -5.192940 -0.984147 -0.167462
H    -4.051331  1.563627 -0.379246
H    -2.189452  3.211198  0.300920
O     0.000001  4.748735  0.392250
H     2.189455  3.211200  0.300907
H     4.121685 -3.210745  0.900545
H     3.495411 -3.494490 -0.771119
H     2.341716 -3.424225  0.617936
H    -2.341729 -3.424217  0.617985
H    -3.495383 -3.494494 -0.771104
H    -4.121707 -3.210738  0.900539

33
5A_acetonitrile_pbepbe     el energy= -1020.40567113
Ni   -0.011964 -1.308149  0.000175
C     1.910119 -1.011682  0.000069
C    -1.929328 -0.982408  0.000100
N     0.002633  0.642928 -0.000554
C     3.610934  0.558987 -0.000422
C     4.174350 -0.688991 -0.000523
C    -4.188428 -0.626706 -0.000477
C    -3.606548  0.612882 -0.000449
C    -1.161444  1.310053 -0.000212
C    -1.221124  2.700638  0.000165
C     0.022677  3.389145  0.000264
C     1.254876  2.682038  0.000116
C     1.175571  1.290770 -0.000252
C     3.324461 -3.065283  0.000502
C    -3.373190 -3.015322  0.000444
N     2.235819  0.353449 -0.000202
N     3.129949 -1.615564 -0.000114
N    -2.234801  0.387157 -0.000151
N    -3.157869 -1.568525 -0.000136
H     4.062878  1.555072 -0.000692
H     5.223825 -0.998558 -0.000783
H    -5.242330 -0.920834 -0.000715
H    -4.043392  1.615701 -0.000752
H    -2.168883  3.262465  0.000452
O    -0.031699  4.733201  0.000625
H     2.216631  3.223118  0.000365
H     3.886407 -3.367936  0.906714
H     3.890224 -3.368074 -0.903268
H     2.329022 -3.545608 -0.001547
H    -2.384721 -3.509843 -0.001824
H    -3.943357 -3.310024 -0.903228
H    -3.939185 -3.310043  0.906748
H     0.913786  5.116290  0.000765

35
6_acetonitrile_pbepbe     el energy= -1208.34541969
Ni    0.000008 -0.911787 -0.233621
C    -1.945425 -0.584742 -0.219183
C     1.945440 -0.584682 -0.219209
N    -0.000021  1.036617 -0.224876
C    -3.613523  0.997327 -0.167466
C    -4.195330 -0.239695 -0.259539
C     4.195333 -0.239550 -0.259576
C     3.613479  0.997452 -0.167505
C     1.167784  1.701050 -0.069661
C     1.242554  3.059659  0.145898
C    -0.000065  3.833285  0.241578
C    -1.242660  3.059619  0.145898
C    -1.167848  1.701015 -0.069673
C    -3.396983 -2.622244 -0.391780
C     3.397072 -2.622134 -0.391714
N    -2.244634  0.771292 -0.146149
N    -3.165455 -1.179993 -0.289182
N     2.244598  0.771363 -0.146151
N     3.165491 -1.179887 -0.289174
H    -4.048203  1.999990 -0.124687
H    -5.247366 -0.535701 -0.310628
H     5.247378 -0.535520 -0.310671
H     4.048119  2.000132 -0.124742
H     2.205183  3.582348  0.261247
O    -0.000085  5.083767  0.421290
H    -2.205306  3.582276  0.261255
H    -3.968563 -2.838758 -1.316137
H    -3.973598 -2.969500  0.488744
H    -2.420657 -3.133834 -0.425421
H     2.420761 -3.133752 -0.425398
H     3.973640 -2.969354  0.488855
H     3.968716 -2.838647 -1.316031
O     0.000116 -3.352324  0.096369
C     0.000061 -2.454797  0.954354
O     0.000033 -2.259538  2.160993

36
6A_acetonitrile_pbepbe     el energy= -1208.80712189
Ni    0.016508 -0.854219 -0.480000
C    -1.907934 -0.574257 -0.414105
C     1.933119 -0.525786 -0.407943
N    -0.008172  1.064425 -0.115754
C    -3.616060  0.962192 -0.132927
C    -4.173292 -0.268729 -0.355544
C     4.189886 -0.164414 -0.341235
C     3.601402  1.052912 -0.123788
C     1.152709  1.725488  0.004584
C     1.205340  3.092704  0.259315
C    -0.041989  3.763011  0.387135
C    -1.271043  3.061315  0.260601
C    -1.184444  1.694261  0.003605
C    -3.310846 -2.601156 -0.789594
C     3.387194 -2.518979 -0.770529
N    -2.239901  0.767136 -0.170169
N    -3.124315 -1.175229 -0.519440
N     2.230820  0.823715 -0.166053
N     3.164401 -1.096981 -0.507093
H    -4.073114  1.939158  0.049316
H    -5.221110 -0.579334 -0.409015
H     5.245283 -0.449147 -0.389574
H     4.033159  2.041486  0.057674
H     2.150139  3.650432  0.360610
O     0.007282  5.084316  0.631846
H    -2.235483  3.588140  0.361132
H    -3.699929 -2.745220 -1.817868
H    -4.029691 -3.023823 -0.060182
H    -2.331773 -3.103238 -0.683613
H     2.419012 -3.043549 -0.673719
H     4.107515 -2.922711 -0.031860
H     3.790946 -2.656945 -1.793944
H    -0.939475  5.458291  0.703170
O     0.039613 -3.916118  0.794288
C     0.014581 -3.160500  1.700003
O    -0.010553 -2.436353  2.628865

