35
BCFF-pbe1pbe-def2tzvp.log
 5               0.082864   -0.057481   -0.889531
 6              -1.093221   -1.085820   -0.359110
 6               1.608755   -0.504570   -0.439925
 6              -0.352015    1.442342   -0.325755
 6              -1.399949   -1.170288    0.991172
 6              -2.415588   -1.953427    1.507620
 6              -3.185566   -2.710638    0.642774
 6              -2.916487   -2.667206   -0.710959
 6              -1.885500   -1.866721   -1.187402
 6              -1.449761    2.067319   -0.904434
 6              -1.907508    3.319404   -0.526203
 6              -1.261443    3.999898    0.489163
 6              -0.175832    3.411494    1.108693
 6               0.249550    2.157160    0.697505
 6               2.665050    0.312826   -0.824347
 6               3.995655    0.014078   -0.592846
 6               4.322058   -1.166250    0.051196
 6               3.310189   -2.018110    0.445056
 6               1.987971   -1.677669    0.190529
 9               1.083952   -2.578137    0.595256
 9               3.615643   -3.164313    1.057493
 9               5.596728   -1.477183    0.284043
 9               4.967428    0.845026   -0.975033
 9               2.424101    1.474429   -1.437562
 9               1.297732    1.660924    1.363689
 9               0.448016    4.058370    2.095692
 9              -1.685002    5.204938    0.869976
 9              -2.967020    3.874076   -1.119422
 9              -2.147029    1.457502   -1.865580
 9              -1.695567   -1.904736   -2.505875
 9              -3.653469   -3.400801   -1.548565
 9              -4.171335   -3.475615    1.111939
 9              -2.658420   -1.996760    2.819253
 9              -0.673278   -0.480289    1.879399
 9               0.107247   -0.001379   -2.299004
35
BCFF-pbe1pbe-def2tzvp.log
 5               0.082864   -0.057481   -0.889531
 6              -1.093221   -1.085820   -0.359110
 6               1.608755   -0.504570   -0.439925
 6              -0.352015    1.442342   -0.325755
 6              -1.399949   -1.170288    0.991172
 6              -2.415588   -1.953427    1.507620
 6              -3.185566   -2.710638    0.642774
 6              -2.916487   -2.667206   -0.710959
 6              -1.885500   -1.866721   -1.187402
 6              -1.449761    2.067319   -0.904434
 6              -1.907508    3.319404   -0.526203
 6              -1.261443    3.999898    0.489163
 6              -0.175832    3.411494    1.108693
 6               0.249550    2.157160    0.697505
 6               2.665050    0.312826   -0.824347
 6               3.995655    0.014078   -0.592846
 6               4.322058   -1.166250    0.051196
 6               3.310189   -2.018110    0.445056
 6               1.987971   -1.677669    0.190529
 9               1.083952   -2.578137    0.595256
 9               3.615643   -3.164313    1.057493
 9               5.596728   -1.477183    0.284043
 9               4.967428    0.845026   -0.975033
 9               2.424101    1.474429   -1.437562
 9               1.297732    1.660924    1.363689
 9               0.448016    4.058370    2.095692
 9              -1.685002    5.204938    0.869976
 9              -2.967020    3.874076   -1.119422
 9              -2.147029    1.457502   -1.865580
 9              -1.695567   -1.904736   -2.505875
 9              -3.653469   -3.400801   -1.548565
 9              -4.171335   -3.475615    1.111939
 9              -2.658420   -1.996760    2.819253
 9              -0.673278   -0.480289    1.879399
 9               0.107247   -0.001379   -2.299004
48
BCFMe3PO-pbe1pbe-def2tzvp.log
 5              -0.072948   -0.110177    0.306618
 6               1.139741   -1.183194    0.112561
 6              -1.554943   -0.663940   -0.106706
 6               0.393310    1.265634   -0.457496
 6               1.531978   -1.507496   -1.180402
 6               2.582120   -2.354101   -1.480626
 6               3.302183   -2.926675   -0.445313
 6               2.949117   -2.639565    0.859282
 6               1.885846   -1.784802    1.113852
 6               1.505733    1.954471    0.007386
 6               2.018942    3.094360   -0.584362
 6               1.415162    3.587312   -1.728147
 6               0.316229    2.926655   -2.247163
 6              -0.167631    1.790560   -1.613929
 6              -2.653874    0.166822    0.060784
 6              -3.961388   -0.201218   -0.185182
 6              -4.220972   -1.485250   -0.634562
 6              -3.165895   -2.359256   -0.813890
 6              -1.867782   -1.943438   -0.543560
 9              -0.925202   -2.867303   -0.723633
 9              -3.402893   -3.595844   -1.230997
 9              -5.463651   -1.869961   -0.879594
 9              -4.961060    0.654069    0.004126
 9              -2.471409    1.431535    0.492500
 9              -1.215810    1.209497   -2.193601
 9              -0.264000    3.385133   -3.347858
 9               1.884306    4.676269   -2.316345
 9               3.072572    3.717069   -0.066047
 9               2.144727    1.529299    1.113195
 9               1.621897   -1.576932    2.412441
 9               3.631544   -3.183286    1.862250
 9               4.314291   -3.741758   -0.702859
 9               2.901322   -2.628467   -2.739017
 9               0.853533   -1.002091   -2.215335
 8              -0.202656    0.188100    1.804333
15              -0.454399    1.153460    2.937772
 6              -2.048629    0.806775    3.672811
 1              -2.830967    1.021903    2.944058
 1              -2.200995    1.417724    4.564200
 1              -2.089829   -0.249626    3.942334
 6              -0.439377    2.884133    2.480659
 6               0.801276    0.912169    4.184994
 1               0.785953   -0.128497    4.510276
 1               0.629484    1.572835    5.036543
 1               1.774029    1.124034    3.739192
 1              -1.117847    3.048094    1.644298
 1               0.568287    3.185911    2.197486
 1              -0.764529    3.476994    3.338308
48
BCFMe3PS-pbe1pbe-def2tzvp.log
 5               0.047602   -0.150693    0.318228
 6               1.542590   -0.812497    0.394198
 6              -1.107966   -1.177336   -0.182162
 6               0.234393    1.244355   -0.506788
 6               2.095391   -1.180161   -0.830434
 6               3.367287   -1.697722   -0.985059
 6               4.164849   -1.873836    0.132410
 6               3.662931   -1.531065    1.372457
 6               2.378801   -1.015838    1.481867
 6               0.998985    2.279779    0.026834
 6               1.255832    3.469905   -0.631591
 6               0.767197    3.658303   -1.912170
 6               0.042931    2.642499   -2.507767
 6              -0.197239    1.466031   -1.812001
 6              -2.368921   -0.732129   -0.553877
 6              -3.416039   -1.552198   -0.923544
 6              -3.226301   -2.923366   -0.933328
 6              -1.995367   -3.427739   -0.559833
 6              -0.975404   -2.562248   -0.186717
 9               0.157959   -3.151227    0.190806
 9              -1.800213   -4.739104   -0.548082
 9              -4.211466   -3.734811   -1.282630
 9              -4.596794   -1.038711   -1.255367
 9              -2.642886    0.586548   -0.538773
 9              -0.862157    0.533660   -2.489244
 9              -0.406839    2.795462   -3.746114
 9               1.002330    4.787426   -2.561045
 9               1.965576    4.428265   -0.045860
 9               1.531082    2.168862    1.246963
 9               1.985477   -0.734700    2.727437
 9               4.411879   -1.698235    2.455985
 9               5.387849   -2.366910    0.013971
 9               3.824911   -2.030457   -2.185219
 9               1.367525   -1.054663   -1.944112
16              -0.522364    0.238715    2.267252
15              -2.028811    1.554885    2.418390
 6              -3.690188    0.858258    2.332043
 1              -3.920629    0.528988    1.322054
 1              -4.414925    1.615201    2.640705
 1              -3.739394    0.006199    3.011137
 6              -1.971123    2.987094    1.333194
 6              -1.889220    2.196713    4.096118
 1              -1.933727    1.366736    4.802331
 1              -2.703757    2.895222    4.298982
 1              -0.928371    2.700187    4.203683
 1              -2.014875    2.675642    0.291910
 1              -1.040080    3.526008    1.509461
 1              -2.820865    3.633084    1.565173
34
BCF-pbe1pbe-def2tzvp.log
 5               0.000200   -0.000041   -0.000554
 6              -0.944131   -1.243328   -0.000455
 6              -0.604525    1.439348   -0.000421
 6               1.549107   -0.196035   -0.000407
 6              -0.649281   -2.397277    0.724744
 6              -1.479095   -3.502403    0.746267
 6              -2.647621   -3.485466    0.000337
 6              -2.977394   -2.364591   -0.746010
 6              -2.135136   -1.268906   -0.725261
 6               2.166882   -1.214741   -0.725000
 6               3.536938   -1.396041   -0.745828
 6               4.342667   -0.549643    0.000211
 6               3.772942    0.470823    0.746002
 6               2.400934    0.636596    0.724588
 6              -0.031533    2.483649   -0.725336
 6              -0.559709    3.760745   -0.746157
 6              -1.695360    4.035296    0.000229
 6              -2.293914    3.031666    0.746290
 6              -1.751343    1.760640    0.724820
 9              -2.358701    0.836341    1.462479
 9              -3.372835    3.299678    1.463923
 9              -2.205844    5.250159    0.000523
 9               0.003791    4.719279   -1.463502
 9               1.053548    2.270901   -1.463355
 9               1.904409    1.624810    1.462299
 9               4.544641    1.271242    1.463431
 9               5.649984   -0.715149    0.000527
 9               4.085151   -2.363666   -1.462807
 9               1.440012   -2.048339   -1.462622
 9              -2.493235   -0.222804   -1.463331
 9              -4.089319   -2.355509   -1.463250
 9              -3.444803   -4.534738    0.000691
 9              -1.172031   -4.570898    1.463848
 9               0.454838   -2.461506    1.462379
5
bicl3f-pbe1pbe-def2tzvp.log
83               0.000008   -0.000487   -0.103229
17              -0.005745    2.610793   -0.168855
17               2.266212   -1.298982   -0.169516
17              -2.260510   -1.308895   -0.169524
 9               0.000008   -0.001013    1.911356
4
bicl3-pbe1pbe-def2tzvp.log
83               0.000077   -0.000113   -0.451614
17               1.891791   -0.943914    0.735086
17              -0.128212    2.110164    0.734928
17              -1.763956   -1.165696    0.734924
18
bicl3PO-pbe1pbe-def2tzvp.log
83               0.917668   -0.012331   -0.426061
17               0.598771   -1.932171    1.061322
17               3.350652    0.237083    0.046531
17               0.234972    1.736895    1.174825
15              -2.814484   -0.010097   -0.137560
 6              -3.327652    1.709398   -0.057577
 6              -4.171165   -0.918715   -0.891410
 6              -2.694741   -0.585986    1.556752
 1              -4.308247   -0.570853   -1.916481
 1              -5.098111   -0.778372   -0.332411
 1              -3.916697   -1.979661   -0.911777
 1              -3.468817    2.088810   -1.070992
 1              -2.532887    2.278878    0.427540
 1              -4.256315    1.818663    0.505409
 1              -1.920614   -0.012987    2.069778
 1              -2.401299   -1.636400    1.558841
 1              -3.649528   -0.463190    2.071665
 8              -1.546258   -0.188608   -0.928406
18
bicl3PS-pbe1pbe-def2tzvp.log
83              -1.107092   -0.056138   -0.389568
17              -0.786554   -1.784754    1.308452
17              -0.306219    1.828488    0.978670
17              -3.512192    0.335290    0.087066
15               3.047632    0.026623    0.013856
 6               2.579062   -0.489759    1.673671
 6               4.675109   -0.698713   -0.280046
 6               3.314031    1.807264    0.100538
 1               4.582747   -1.785293   -0.273578
 1               5.381239   -0.382876    0.491014
 1               5.032381   -0.382654   -1.260674
 1               2.406822   -1.566093    1.678169
 1               1.653349    0.010821    1.958486
 1               3.371794   -0.231787    2.379525
 1               2.360290    2.286437    0.324443
 1               3.672353    2.157604   -0.868027
 1               4.043124    2.048837    0.877094
16               1.784078   -0.503188   -1.406644
35
BPh3F-pbe1pbe-def2tzvp.log
 5              -0.000225    0.000856    0.754396
 6               1.234288    0.938230    0.242506
 6               0.194602   -1.536687    0.242189
 6              -1.429567    0.600291    0.242673
 6               1.273405    1.564541   -1.006021
 6               2.365293    2.316982   -1.422462
 6               3.461925    2.476309   -0.586751
 6               3.445258    1.876456    0.666312
 6               2.349814    1.122741    1.065400
 6              -2.151615    1.468834    1.067290
 6              -3.353272    2.037951    0.667695
 6              -3.877367    1.755480   -0.587634
 6              -3.186065    0.891403   -1.425383
 6              -1.987569    0.324452   -1.008406
 6              -0.199064   -2.596150    1.065687
 6              -0.092131   -3.921373    0.665813
 6               0.416151   -4.234245   -0.588788
 6               0.821545   -3.203668   -1.425401
 6               0.714243   -1.882261   -1.008138
 1               0.414488    1.475430   -1.666101
 1               2.356573    2.789125   -2.401248
 1               4.316035    3.066800   -0.904485
 1               4.293500    1.997825    1.335044
 1               2.342663    0.660958    2.047971
 1              -1.751055    1.691329    2.051576
 1              -3.886344    2.707408    1.337855
 1              -4.816644    2.197921   -0.905670
 1              -3.587481    0.650401   -2.406094
 1              -1.477093   -0.370511   -1.670152
 1              -0.593251   -2.360424    2.049464
 1              -0.407506   -4.717606    1.335150
 1               0.501807   -5.268876   -0.907130
 1               1.232228   -3.430913   -2.405564
 1               1.062726   -1.092960   -1.669173
 9               0.000136    0.000455    2.200788
48
BPh3Me3PO-pbe1pbe-def2tzvp.log
 5              -0.342406   -0.084761   -0.029722
 6               0.686602   -0.907229   -0.979938
 6              -1.654325   -0.932570    0.361715
 6              -0.763396    1.382239   -0.557978
 6               1.553763   -0.294905   -1.889674
 6               2.542146   -1.004869   -2.561959
 6               2.685528   -2.367759   -2.345591
 6               1.819724   -3.010343   -1.469457
 6               0.838847   -2.287698   -0.806098
 6              -0.963553    2.452991    0.318150
 6              -1.388737    3.698947   -0.121593
 6              -1.641258    3.911413   -1.469351
 6              -1.474784    2.861014   -2.360109
 6              -1.044276    1.621780   -1.906165
 6              -2.101140   -1.097194    1.672822
 6              -3.262918   -1.800285    1.967821
 6              -4.016728   -2.360329    0.948091
 6              -3.594918   -2.209351   -0.366402
 6              -2.433107   -1.507112   -0.646862
 1               1.449110    0.768323   -2.085602
 1               3.197411   -0.494365   -3.260442
 1               3.454607   -2.927637   -2.866510
 1               1.910254   -4.079318   -1.305913
 1               0.168495   -2.803254   -0.125051
 1              -0.803764    2.300412    1.381990
 1              -1.536195    4.504544    0.590914
 1              -1.975403    4.881746   -1.819795
 1              -1.681603    3.007413   -3.415296
 1              -0.925452    0.815185   -2.623405
 1              -1.526305   -0.665550    2.485753
 1              -3.581350   -1.910439    2.999737
 1              -4.924195   -2.909847    1.173635
 1              -4.174487   -2.642470   -1.175218
 1              -2.116928   -1.406139   -1.681524
 8               0.440059    0.130924    1.352785
15               1.881675    0.505507    1.645387
 6               1.961127    0.906006    3.389795
 6               2.462567    1.935408    0.738441
 6               3.049284   -0.820769    1.352248
 1               2.711417   -1.714763    1.878159
 1               4.035566   -0.528368    1.719302
 1               3.098451   -1.040249    0.284430
 1               1.295603    1.746459    3.591903
 1               2.979358    1.167073    3.682309
 1               1.625126    0.043031    3.966542
 1               3.456903    2.218325    1.089918
 1               1.761893    2.759919    0.874123
 1               2.505248    1.687463   -0.321874
48
BPh3Me3PS-pbe1pbe-def2tzvp.log
 5               0.512946   -0.126774    0.023528
 6              -0.422949   -1.116188    0.887723
 6               1.889680   -0.768699   -0.522204
 6               0.809341    1.325801    0.653478
 6              -1.094039   -0.723006    2.048444
 6              -1.953272   -1.577863    2.731612
 6              -2.159654   -2.869472    2.272821
 6              -1.494606   -3.295229    1.128326
 6              -0.648512   -2.430377    0.453961
 6               0.701182    2.545855   -0.016138
 6               1.068871    3.748280    0.574784
 6               1.567291    3.766822    1.867824
 6               1.707705    2.567263    2.552117
 6               1.339720    1.374057    1.949647
 6               2.616223   -0.160013   -1.551384
 6               3.840488   -0.650725   -1.975535
 6               4.393074   -1.766517   -1.360856
 6               3.706592   -2.375969   -0.322712
 6               2.472569   -1.883676    0.083591
 1              -0.938934    0.278321    2.437735
 1              -2.457855   -1.232749    3.628147
 1              -2.825908   -3.541120    2.802928
 1              -1.641991   -4.305193    0.760041
 1              -0.152568   -2.772854   -0.448735
 1               0.329959    2.556652   -1.036232
 1               0.971983    4.674735    0.017562
 1               1.855305    4.702719    2.333727
 1               2.113433    2.560362    3.558447
 1               1.480724    0.446958    2.497389
 1               2.218662    0.732551   -2.026863
 1               4.371955   -0.155683   -2.781615
 1               5.353873   -2.151557   -1.684634
 1               4.131641   -3.241403    0.175186
 1               1.955934   -2.377831    0.899652
16              -0.540806    0.102255   -1.794510
15              -2.420507    0.563308   -1.297309
 6              -3.241599    1.178114   -2.780518
 6              -2.587035    1.845442   -0.048190
 6              -3.421698   -0.820589   -0.727042
 1              -3.349537   -1.632559   -1.450836
 1              -4.461066   -0.497776   -0.630508
 1              -3.051905   -1.172793    0.236329
 1              -2.721969    2.068744   -3.134296
 1              -4.284315    1.418398   -2.562466
 1              -3.196556    0.412072   -3.555566
 1              -3.646740    2.018520    0.152229
 1              -2.110168    2.761921   -0.393077
 1              -2.084427    1.517857    0.861119
34
BPh3-pbe1pbe-def2tzvp.log
 5              -0.000148    0.000162   -0.000181
 6              -1.509859    0.395805   -0.000022
 6               1.097446    1.109706   -0.000274
 6               0.412041   -1.505150   -0.000037
 6              -1.960002    1.554624   -0.647905
 6              -3.301661    1.900719   -0.663008
 6              -4.228396    1.107991    0.000215
 6              -3.809267   -0.037305    0.663323
 6              -2.470258   -0.393491    0.647988
 6               1.575789   -1.942258    0.647959
 6               1.936881   -3.279951    0.663252
 6               1.154588   -4.215559    0.000120
 6               0.004651   -3.809354   -0.663012
 6              -0.366504   -2.474406   -0.647863
 6               2.326064    0.919659   -0.648067
 6               3.296999    1.908151   -0.663147
 6               3.074237    3.107192    0.000002
 6               1.872807    3.317387    0.662932
 6               0.894462    2.336219    0.647584
 1               2.832883   -3.594781    1.186788
 1               1.441158   -5.261590    0.000127
 1              -0.605788   -4.536941   -1.186477
 1              -1.272637   -2.167921   -1.159750
 1               2.199155   -1.216745    1.159892
 1              -2.153608   -1.296140    1.159841
 1              -4.529912   -0.655846    1.186877
 1              -5.277566    1.382842    0.000295
 1              -3.626555    2.793164   -1.186475
 1              -1.241529    2.186089   -1.159853
 1              -0.045570    2.513693    1.159337
 1               1.697752    4.250859    1.186398
 1               3.837158    3.878072    0.000167
 1               4.232318    1.742911   -1.186505
 1               2.513371   -0.018356   -1.159994
14
me3po-pbe1pbe-def2tzvp.log
15              -0.000015   -0.000005    0.182805
 6              -1.535223   -0.613019   -0.549381
 6               0.236706    1.636006   -0.549495
 6               1.298514   -1.022991   -0.549458
 1              -0.562413    2.294540   -0.204554
 1               0.231062    1.598876   -1.640688
 1               1.189956    2.040818   -0.204977
 1              -2.362387    0.010095   -0.204737
 1              -1.705960   -1.634361   -0.204478
 1              -1.500351   -0.599261   -1.640560
 1               1.172611   -2.050896   -0.204766
 1               2.268394   -0.660061   -0.204702
 1               1.269048   -0.999724   -1.640642
 8               0.000036    0.000009    1.662254
14
me3ps-pbe1pbe-def2tzvp.log
15               0.165960   -0.000004    0.000001
 6               0.913362    1.306319    1.009666
 6               0.913278   -1.527571    0.626513
 6               0.913495    0.221200   -1.636080
 1               0.570143   -1.688775    1.649157
 1               2.004309   -1.476289    0.605446
 1               0.570121   -2.360411    0.011569
 1               0.570380    1.190069    2.038444
 1               0.570099    2.272578    0.638121
 1               2.004393    1.262458    0.975574
 1               0.570532    1.170265   -2.049822
 1               0.570312   -0.583728   -2.287117
 1               2.004531    0.213633   -1.580970
16              -1.772814    0.000035   -0.000063
13
Me3Sicat-pbe1pbe-def2tzvp.log
 6              -0.057463   -1.821001   -0.000030
14               0.000009    0.000048   -0.000009
 1              -0.622441   -2.166096   -0.875067
 1              -0.619764   -2.165978    0.876808
 1               0.930583   -2.281445   -0.001403
 6              -1.548399    0.960238    0.000049
 1              -1.566125    1.619614   -0.876849
 1              -1.564891    1.622124    0.875035
 1              -2.441080    0.334636    0.001442
 6               1.605862    0.860718   -0.000022
 1               1.510695    1.946624   -0.000738
 1               2.186832    0.544458   -0.875490
 1               2.186072    0.545652    0.876401
14
Me3SiF-pbe1pbe-def2tzvp.log
 6               1.021642   -1.454744   -0.522525
14              -0.000011   -0.000002    0.028083
 1               1.061713   -1.511006   -1.613998
 1               0.599412   -2.392551   -0.152815
 1               2.046846   -1.376183   -0.152069
 6              -1.770627   -0.157266   -0.522740
 1              -1.839245   -0.163949   -1.614214
 1              -2.371619    0.677419   -0.153187
 1              -2.215367   -1.084290   -0.152217
 6               0.749193    1.612088   -0.522444
 9              -0.000214   -0.000081    1.641132
 1               0.168852    2.460740   -0.151716
 1               0.777655    1.675095   -1.613916
 1               1.772588    1.715023   -0.152960
114
TiPSBiBr2Me3PO-pbe1pbe-def2svp.log
 6               3.634059    1.663431   -0.072890
 6               3.739779    2.972591   -0.536250
 6               2.615798    3.703240   -0.898140
 6               1.363799    3.102660   -0.742050
 6               1.211219    1.801320   -0.242660
 6               2.386690    1.016020    0.047830
 6              -1.248911    1.753478    0.059430
 6              -1.452681    3.074808    0.487580
 6              -2.726242    3.615338    0.678490
 6              -3.822801    2.798017    0.437270
 6              -3.660770    1.474637    0.039950
 6              -2.390770    0.896898   -0.148740
 7              -0.006400    1.162609   -0.086470
 7              -2.177960   -0.415892   -0.478420
 7               2.227200   -0.298270    0.386740
83               0.053041   -1.019151    0.020410
35              -5.581181    3.471206    0.667780
35               5.461968    3.752452   -0.691770
14               3.508691   -1.442319    0.768310
 6               4.953211   -1.410569   -0.495210
 6               2.667452   -3.163740    0.810890
 6               4.146901   -0.941459    2.500700
 6               5.532821   -1.431698    2.911450
 6               3.093861   -1.245359    3.567800
 6               2.303672   -3.698370   -0.579470
 6               3.432432   -4.230009    1.599250
 6               5.838552   -2.658428   -0.462890
 6               4.476161   -1.113729   -1.917130
14              -3.404239   -1.661763   -0.677610
 6              -4.208439   -2.104303    1.017820
 6              -2.597938   -3.309342   -1.269080
 6              -4.632429   -1.304323   -2.128270
 6              -1.791508   -3.207492   -2.566030
 6              -1.833668   -4.140282   -0.235000
 6              -4.874440    0.134397   -2.583240
 6              -5.962229   -2.044514   -1.973970
 6              -5.027118   -3.399753    1.033070
 6              -4.997719   -1.003703    1.728030
 1               4.545240    1.123621    0.180160
 1               2.703468    4.718140   -1.287250
 1               0.478728    3.667739   -1.036150
 1              -0.589062    3.705609    0.699190
 1              -2.851462    4.646778    1.009530
 1              -4.545890    0.863377   -0.114050
 1               5.589921   -0.563778   -0.175870
 1               1.726892   -2.981370    1.369790
 1               4.200310    0.160221    2.399290
 1               5.572412   -2.529888    2.998220
 1               5.825021   -1.021358    3.894000
 1               6.308541   -1.129318    2.191130
 1               3.102911   -2.309539    3.853330
 1               2.078781   -1.021990    3.205270
 1               3.270161   -0.665879    4.491550
 1               3.204182   -4.042589   -1.112100
 1               1.826122   -2.951090   -1.233460
 1               1.623913   -4.565090   -0.507330
 1               4.396192   -4.474449    1.127770
 1               2.852323   -5.167720    1.649190
 1               3.642762   -3.921499    2.633120
 1               5.301112   -3.547738   -0.827450
 1               6.214342   -2.890498    0.544890
 1               6.717382   -2.527838   -1.117750
 1               3.822201   -1.912299   -2.300810
 1               5.332061   -1.023208   -2.608900
 1               3.904440   -0.177029   -1.959990
 1              -3.291879   -2.275683    1.617980
 1              -3.516318   -3.880803   -1.512330
 1              -4.093199   -1.794203   -2.960640
 1              -0.852658   -2.648641   -2.432830
 1              -2.353418   -2.704822   -3.369740
 1              -1.522298   -4.210452   -2.940700
 1              -0.841758   -3.714231   -0.015360
 1              -1.649597   -5.161462   -0.611810
 1              -2.362968   -4.233492    0.724020
 1              -5.563050    0.673626   -1.914740
 1              -5.338050    0.144036   -3.585160
 1              -3.948550    0.726257   -2.634830
 1              -6.561229   -1.627004   -1.148160
 1              -5.831108   -3.119494   -1.775660
 1              -6.570729   -1.955064   -2.890680
 1              -6.012648   -3.254394    0.565920
 1              -5.213918   -3.726124    2.071150
 1              -4.540248   -4.237893    0.513340
 1              -5.894679   -0.706124    1.159050
 1              -4.403140   -0.096503    1.892020
 1              -5.351709   -1.355944    2.713610
 8               0.755471   -0.907441   -2.299540
15               0.571250    0.061989   -3.471650
 6              -0.840830    1.162649   -3.276740
 6               0.289631   -0.879691   -4.989300
 6               2.024280    1.088300   -3.757010
 1              -1.687170    0.567218   -2.903170
 1              -1.094531    1.646678   -4.230630
 1              -0.609291    1.925219   -2.521320
 1              -0.635809   -1.462431   -4.875530
 1               1.128221   -1.576520   -5.130870
 1               0.205560   -0.218881   -5.864090
 1               2.243699    1.658000   -2.840830
 1               1.843969    1.787450   -4.586780
 1               2.882940    0.445020   -3.993680
 8              -0.515899   -0.798651    2.360330
15              -0.614740    0.303729    3.421700
 6              -2.243620    1.068028    3.489350
 6               0.591959    1.625059    3.204830
 6              -0.329380   -0.408781    5.059320
 1              -1.048389   -1.226211    5.212980
 1              -0.456300    0.346589    5.848250
 1               0.688761   -0.819481    5.103870
 1              -2.470690    1.539338    2.522050
 1              -2.278581    1.829558    4.281850
 1              -2.992350    0.289628    3.692040
 1               0.363169    2.169699    2.279880
 1               1.595980    1.189870    3.109260
 1               0.559889    2.316879    4.058830
114
TiPSBiBr2Me3PS-pbe1pbe-def2svp.log
 6              -3.658739    1.541230   -0.449370
 6              -3.787309    2.925629   -0.429680
 6              -2.677040    3.753400   -0.306590
 6              -1.416909    3.158260   -0.241440
 6              -1.238859    1.768020   -0.302650
 6              -2.397799    0.910090   -0.350770
 6               1.233891    1.683440   -0.475320
 6               1.446561    2.852560   -1.224330
 6               2.719621    3.372930   -1.453350
 6               3.808371    2.698821   -0.910270
 6               3.641831    1.511911   -0.209090
 6               2.372201    0.930210   -0.013340
 7              -0.010629    1.126880   -0.224950
 7               2.165991   -0.294280    0.552450
 7              -2.214609   -0.436140   -0.256790
83              -0.041539   -0.981190    0.369810
35               5.561021    3.380541   -1.149260
35              -5.519410    3.688049   -0.541000
14              -3.472819   -1.663140   -0.438720
 6              -4.941979   -1.368991    0.760810
 6              -2.606469   -3.335790   -0.102110
 6              -4.090269   -1.538921   -2.246310
 6              -5.481269   -2.104361   -2.527670
 6              -3.058949   -2.064990   -3.245700
 6              -2.267058   -3.569340    1.374100
 6              -3.340978   -4.554970   -0.666000
 6              -5.803539   -2.609401    1.008280
 6              -4.500839   -0.734731    2.079960
14               3.400591   -1.487930    0.972750
 6               4.410191   -2.051609   -0.573900
 6               2.600501   -3.123400    1.604870
 6               4.429581   -0.917669    2.499760
 6               1.712431   -3.037550    2.847650
 6               1.956842   -4.043300    0.563320
 6               4.539591    0.582051    2.769990
 6               5.799421   -1.589109    2.601760
 6               5.247561   -3.316569   -0.344120
 6               5.276041   -1.022209   -1.303160
 1              -4.559369    0.932859   -0.511300
 1              -2.785040    4.837320   -0.256840
 1              -0.548980    3.803680   -0.111920
 1               0.593161    3.364280   -1.667390
 1               2.853950    4.282750   -2.039250
 1               4.519281    1.001161    0.177510
 1              -5.586909   -0.636011    0.239250
 1              -1.658859   -3.251150   -0.672600
 1              -4.145749   -0.441951   -2.385050
 1              -5.518419   -3.196201   -2.379830
 1              -5.781339   -1.912371   -3.572710
 1              -6.252679   -1.656851   -1.882240
 1              -3.057169   -3.165880   -3.286600
 1              -2.033189   -1.764250   -2.985060
 1              -3.277159   -1.711130   -4.269400
 1              -3.168428   -3.835870    1.947720
 1              -1.839569   -2.687800    1.877920
 1              -1.551088   -4.400700    1.493680
 1              -4.311368   -4.711991   -0.170700
 1              -2.747438   -5.472190   -0.509900
 1              -3.531658   -4.470560   -1.745040
 1              -5.254039   -3.379251    1.572130
 1              -6.161269   -3.074271    0.077220
 1              -6.693389   -2.351161    1.608010
 1              -3.846509   -1.403461    2.660120
 1              -5.373769   -0.495711    2.712560
 1              -3.936449    0.193549    1.915440
 1               3.581161   -2.316339   -1.260040
 1               3.532902   -3.625769    1.933250
 1               3.808941   -1.326009    3.319200
 1               0.694761   -2.693320    2.608110
 1               2.095991   -2.351010    3.616510
 1               1.599062   -4.030810    3.315060
 1               0.967072   -3.677060    0.243150
 1               1.788372   -5.050470    0.982570
 1               2.556822   -4.158640   -0.349940
 1               5.279251    1.070681    2.116600
 1               4.869031    0.763511    3.807820
 1               3.580681    1.101121    2.621180
 1               6.476181   -1.247569    1.801420
 1               5.740231   -2.686689    2.537040
 1               6.286851   -1.346569    3.562070
 1               6.149401   -3.099459    0.248070
 1               5.593412   -3.723969   -1.310050
 1               4.705452   -4.124269    0.167810
 1               6.065491   -0.605659   -0.654980
 1               4.696681   -0.176999   -1.694140
 1               5.789121   -1.495689   -2.159190
16              -0.773859   -0.377900    3.271120
15              -0.817969    1.579530    3.627750
 6               0.550921    2.490260    2.874280
 6              -0.673009    1.871150    5.414810
 6              -2.358029    2.390790    3.132260
 1               1.495121    2.055150    3.229790
 1               0.497201    3.555980    3.140940
 1               0.506471    2.372280    1.784320
 1               0.272431    1.435080    5.766340
 1              -1.505569    1.366130    5.924330
 1              -0.695939    2.948780    5.637270
 1              -2.501149    2.280890    2.048460
 1              -2.327569    3.460080    3.389370
 1              -3.191089    1.900610    3.654740
16               0.749351   -2.070280   -2.359100
15               0.884261   -0.587270   -3.688230
 6               2.473091    0.276670   -3.637410
 6              -0.407289    0.674370   -3.568660
 6               0.744431   -1.269910   -5.365040
 1               1.536511   -2.017450   -5.511350
 1               0.836151   -0.473140   -6.118730
 1              -0.232079   -1.765350   -5.460580
 1               2.587181    0.771940   -2.662780
 1               2.525111    1.029910   -4.437450
 1               3.277371   -0.461650   -3.759720
 1              -0.405499    1.097430   -2.556480
 1              -1.385519    0.211550   -3.753520
 1              -0.218049    1.466960   -4.307400
87
TiPSBiBrF-pbe1pbe-def2tzvp.log
 6              -3.373236    1.698638    0.606930
 6              -3.330714    2.971242    1.150483
 6              -2.145120    3.659690    1.295784
 6              -0.977240    3.051857    0.850161
 6              -0.981872    1.792020    0.256782
 6              -2.209598    1.067699    0.148789
 6               1.378872    1.671522   -0.468780
 6               1.564172    2.977756   -0.909969
 6               2.813135    3.463490   -1.280031
 6               3.878420    2.589883   -1.234661
 6               3.729628    1.272239   -0.839411
 6               2.490881    0.770677   -0.416713
 7               0.141938    1.124656   -0.172553
 7               2.269254   -0.533597   -0.051228
 7              -2.160964   -0.198847   -0.375600
83              -0.012213   -0.995736   -0.474650
35               5.610128    3.194895   -1.755864
35              -4.961782    3.774595    1.722319
14              -3.544667   -1.141631   -0.821805
 6              -4.757918   -1.422784    0.628699
 6              -2.871545   -2.800054   -1.487239
 6              -4.433012   -0.162223   -2.195117
 6              -5.861502   -0.577999   -2.530597
 6              -3.568556   -0.047292   -3.448294
 6              -2.344508   -3.740951   -0.400598
 6              -3.833530   -3.558380   -2.401186
 6              -5.713301   -2.602648    0.454550
 6              -4.023334   -1.516421    1.965277
14               3.228689   -1.557210    0.960531
 6               5.105731   -1.140556    0.965130
 6               3.134194   -3.350709    0.316189
 6               2.529834   -1.515469    2.728791
 6               1.781393   -4.049687    0.410350
 6               3.678264   -3.445223   -1.107490
 6               2.205970   -0.099716    3.201448
 6               3.336917   -2.279845    3.773880
 6               6.000078   -2.295839    1.420172
 6               5.445090    0.112817    1.771845
 1              -4.322950    1.187142    0.547892
 1              -2.119062    4.641570    1.749770
 1              -0.034865    3.563460    0.994555
 1               0.704970    3.630460   -0.994678
 1               2.936325    4.486077   -1.611326
 1               4.580772    0.610989   -0.877892
 1              -5.382150   -0.518580    0.655198
 1              -2.018922   -2.499981   -2.114922
 1              -4.484307    0.844487   -1.757615
 1              -5.911036   -1.587520   -2.948880
 1              -6.299881    0.099565   -3.273476
 1              -6.508228   -0.555625   -1.649814
 1              -3.465751   -1.007897   -3.963062
 1              -2.564208    0.307973   -3.204014
 1              -4.005292    0.657097   -4.166070
 1              -3.171517   -4.192004    0.154114
 1              -1.705896   -3.249375    0.337483
 1              -1.771265   -4.563649   -0.844302
 1              -4.736926   -3.866247   -1.868762
 1              -3.358955   -4.469875   -2.783937
 1              -4.145437   -2.964941   -3.262245
 1              -5.179890   -3.556173    0.473363
 1              -6.274560   -2.558256   -0.482025
 1              -6.441550   -2.630156    1.273946
 1              -3.381841   -2.400294    2.007192
 1              -4.736244   -1.584118    2.795780
 1              -3.379261   -0.652762    2.138178
 1               5.364896   -0.948441   -0.083304
 1               3.819771   -3.896140    0.979767
 1               1.564457   -2.020509    2.612541
 1               1.081108   -3.668077   -0.339649
 1               1.302899   -3.926856    1.383264
 1               1.883895   -5.123651    0.211268
 1               3.051670   -2.869381   -1.795705
 1               3.695477   -4.483154   -1.462482
 1               4.693743   -3.049102   -1.193607
 1               3.107847    0.497962    3.362107
 1               1.656987   -0.126008    4.150124
 1               1.581307    0.425520    2.476234
 1               4.290975   -1.789977    3.991075
 1               3.557629   -3.305730    3.462430
 1               2.786771   -2.338282    4.721092
 1               5.772902   -2.611882    2.441226
 1               7.052861   -1.987365    1.405789
 1               5.909866   -3.173853    0.776876
 1               5.301809   -0.065101    2.841012
 1               4.830408    0.971345    1.495422
 1               6.494323    0.397592    1.628085
 9              -0.279509   -1.698939    1.453829
100
TiPSBiBrMe3PO-pbe1pbe-def2svp.log
 6              -3.556340    1.679782   -0.079512
 6              -3.593849    3.027562    0.255808
 6              -2.428488    3.786461    0.320918
 6              -1.218119    3.174530    0.002488
 6              -1.138870    1.823260   -0.373842
 6              -2.339050    1.025961   -0.369582
 6               1.288380    1.702348   -0.868242
 6               1.491221    2.978268   -1.414722
 6               2.763682    3.505617   -1.612782
 6               3.860141    2.721926   -1.264632
 6               3.698180    1.430677   -0.783302
 6               2.422390    0.860908   -0.599812
 7               0.039620    1.145609   -0.636822
 7               2.205979   -0.438062   -0.219302
 7              -2.219861   -0.313709   -0.597762
83              -0.046302   -1.008240   -0.395662
35               5.615302    3.407265   -1.470152
35              -5.261568    3.829804    0.661908
14              -3.533972   -1.436558   -0.959012
 6              -4.885432   -1.452617    0.401128
 6              -2.690484   -3.149028   -1.122862
 6              -4.271982   -0.830727   -2.609282
 6              -5.630352   -1.409496   -3.001842
 6              -3.249432   -0.934678   -3.741542
 6              -2.248184   -3.745039    0.218368
 6              -3.491454   -4.176958   -1.925612
 6              -5.775273   -2.697596    0.389348
 6              -4.308102   -1.201907    1.794628
14               3.416848   -1.611143    0.316518
 6               4.901738   -1.773764   -0.922112
 6               2.605456   -3.348203    0.470168
 6               3.968978   -1.178784    2.103958
 6               1.733906   -3.577322    1.710858
 6               1.908366   -3.898462   -0.783342
 6               4.556949    0.216726    2.319428
 6               4.876127   -2.241194    2.730028
 6               5.224826   -3.217975   -1.323722
 6               6.215798   -1.106535   -0.496982
 1              -4.485670    1.112663   -0.087752
 1              -2.459207    4.836351    0.614228
 1              -0.306928    3.768470    0.068638
 1               0.627472    3.566609   -1.723822
 1               2.895692    4.501097   -2.037892
 1               4.579570    0.838386   -0.558852
 1              -5.538302   -0.594516    0.149678
 1              -1.781123   -2.935379   -1.720822
 1              -4.420551    0.248083   -2.408872
 1              -5.585953   -2.495806   -3.180752
 1              -5.999922   -0.945966   -3.932812
 1              -6.394132   -1.233186   -2.228632
 1              -3.049493   -1.983028   -4.019682
 1              -2.288941   -0.474689   -3.460392
 1              -3.607801   -0.423998   -4.651492
 1              -3.114544   -4.115218    0.788458
 1              -1.732283   -3.026189    0.876278
 1              -1.571935   -4.604739    0.069738
 1              -4.446335   -4.425797   -1.438032
 1              -2.925665   -5.119228   -2.025942
 1              -3.721954   -3.825068   -2.941562
 1              -5.215384   -3.600396    0.679478
 1              -6.224233   -2.891336   -0.596312
 1              -6.603233   -2.591435    1.111218
 1              -3.655203   -2.028428    2.116668
 1              -5.111892   -1.104487    2.545048
 1              -3.703671   -0.284958    1.821038
 1               4.536188   -1.250604   -1.825972
 1               3.514326   -3.962703    0.611318
 1               2.997718   -1.211113    2.637958
 1               0.866687   -2.899381    1.762818
 1               2.295226   -3.435132    2.646138
 1               1.342135   -4.609262    1.724818
 1               0.834756   -3.651921   -0.791002
 1               1.961455   -4.999682   -0.813612
 1               2.327246   -3.521132   -1.728322
 1               5.561089    0.305115    1.878828
 1               4.662719    0.434366    3.397048
 1               3.945070    1.015406    1.875768
 1               5.864447   -2.260305    2.245038
 1               4.461236   -3.258114    2.660768
 1               5.051727   -2.031874    3.799748
 1               5.592896   -3.804235   -0.464992
 1               6.025546   -3.232215   -2.082712
 1               4.368836   -3.758144   -1.748702
 1               6.649988   -1.599516    0.386768
 1               6.131409   -0.036715   -0.260602
 1               6.961568   -1.188156   -1.305712
 8              -0.420842   -0.786410    1.965938
15              -0.245881    0.335600    3.001798
 6               1.005060    1.545139    2.545028
 6               0.273869   -0.390881    4.571718
 6              -1.770910    1.244121    3.304028
 1               1.893060    1.010548    2.182258
 1               1.266881    2.174429    3.407568
 1               0.624581    2.176429    1.731318
 1               1.247218   -0.881861    4.425208
 1              -0.462382   -1.150670    4.870428
 1               0.361289    0.371329    5.359348
 1              -2.117910    1.683601    2.355698
 1              -1.598620    2.048431    4.034148
 1              -2.540321    0.557321    3.682778
100
TiPSBiBrMe3PS-pbe1pbe-def2svp.log
 6              -3.680899    1.799881   -0.591920
 6              -3.709048    3.138721   -0.953180
 6              -2.533298    3.877371   -1.069880
 6              -1.323618    3.257070   -0.782700
 6              -1.256789    1.916220   -0.367140
 6              -2.466509    1.146611   -0.295060
 6               1.186541    1.745189    0.012060
 6               1.468211    3.028699    0.502580
 6               2.773602    3.491619    0.657670
 6               3.819901    2.630148    0.341620
 6               3.579151    1.334398   -0.100420
 6               2.270381    0.843179   -0.275980
 7              -0.087559    1.224510   -0.130560
 7               1.977930   -0.454651   -0.614360
 7              -2.366300   -0.184629    0.018620
83              -0.232710   -0.925640    0.123000
35               5.613462    3.197058    0.574480
35              -5.375818    3.959912   -1.320530
14              -3.742850   -1.243809    0.394500
 6              -2.979911   -2.952929    0.810740
 6              -4.952130   -1.347269   -1.087360
 6              -4.603750   -0.468729    1.910510
 6              -3.700240   -0.487389    3.143800
 6              -6.011400   -0.983048    2.211560
 6              -4.231540   -1.224839   -2.431630
 6              -5.876921   -2.566778   -1.062050
 6              -3.895751   -3.846519    1.652310
 6              -2.472791   -3.728359   -0.409180
14               2.835210   -1.423671   -1.818830
 6               3.394560   -0.329042   -3.305270
 6               1.617999   -2.729721   -2.531280
 6               4.269479   -2.467362   -1.075010
 6               1.280369   -3.892891   -1.596670
 6               0.359930   -2.146320   -3.177580
 6               5.381590   -1.722632   -0.335950
 6               4.881549   -3.402402   -2.123370
 6               3.358580   -1.066182   -4.650300
 6               4.757691    0.358318   -3.171810
 1              -4.617379    1.246551   -0.555260
 1              -2.558418    4.917801   -1.396040
 1              -0.403968    3.822070   -0.926930
 1               0.644502    3.674669    0.805340
 1               2.967612    4.493589    1.042040
 1               4.420411    0.669568   -0.279910
 1              -2.110661   -2.712140    1.456590
 1              -5.601690   -0.458158   -0.976910
 1              -4.705209    0.590601    1.610360
 1              -3.525140   -1.509269    3.518740
 1              -4.150940    0.085371    3.972230
 1              -2.716040   -0.040859    2.935080
 1              -6.019830   -2.049158    2.488390
 1              -6.689440   -0.859298    1.352830
 1              -6.455560   -0.428748    3.056250
 1              -3.561300   -2.081179   -2.611090
 1              -3.621730   -0.310849   -2.490690
 1              -4.954730   -1.200069   -3.264640
 1              -5.321351   -3.505498   -1.212450
 1              -6.621841   -2.505588   -1.873760
 1              -6.431891   -2.660988   -0.116440
 1              -4.822291   -4.104329    1.116550
 1              -4.182721   -3.374239    2.602290
 1              -3.390501   -4.796349    1.898070
 1              -3.310361   -4.096939   -1.020810
 1              -1.884141   -4.610450   -0.103330
 1              -1.837731   -3.130720   -1.081540
 1               2.622741    0.464099   -3.333580
 1               2.216899   -3.157751   -3.356250
 1               3.751949   -3.097962   -0.325330
 1               0.744859   -3.568291   -0.688340
 1               2.178179   -4.433461   -1.261490
 1               0.623809   -4.626241   -2.096260
 1              -0.366330   -1.769910   -2.435600
 1              -0.177621   -2.909840   -3.765790
 1               0.574240   -1.297811   -3.844030
 1               5.945890   -1.053392   -1.003070
 1               6.108860   -2.435753    0.090100
 1               5.003920   -1.113352    0.495950
 1               5.418699   -2.834662   -2.900350
 1               4.132539   -4.026572   -2.633640
 1               5.615919   -4.085802   -1.662990
 1               4.077890   -1.901132   -4.676380
 1               3.639500   -0.379862   -5.467440
 1               2.370590   -1.475361   -4.902100
 1               5.578220   -0.376752   -3.138250
 1               4.840381    0.999078   -2.285280
 1               4.946081    1.000728   -4.049100
16               0.068880   -0.731870    3.143720
15               2.008190   -0.535151    3.564970
 6               3.074780   -1.524481    2.492280
 6               2.338980   -1.089951    5.261670
 6               2.596991    1.170429    3.474560
 1               2.805999   -2.584041    2.607570
 1               4.131850   -1.374742    2.756470
 1               2.899260   -1.222411    1.445960
 1               2.035040   -2.141721    5.356300
 1               1.736950   -0.485671    5.954830
 1               3.407370   -0.983102    5.503620
 1               2.445331    1.550949    2.455030
 1               3.665171    1.227918    3.731740
 1               2.004951    1.780899    4.170450
86
TiPSBiBr-pbe1pbe-def2tzvp.log
 6              -3.851173    1.299572   -0.450822
 6              -4.115177    2.600805   -0.816654
 6              -3.107462    3.486852   -1.167740
 6              -1.804585    3.035725   -1.107502
 6              -1.495400    1.744223   -0.683011
 6              -2.534559    0.806743   -0.388144
 6               0.913390    1.928766   -0.203318
 6               0.915592    3.244559    0.284000
 6               2.050033    3.814225    0.816452
 6               3.215203    3.056398    0.881024
 6               3.247950    1.756944    0.440960
 6               2.116045    1.155653   -0.138717
 7              -0.204793    1.250804   -0.608741
 7               2.076538   -0.122110   -0.598660
 7              -2.213970   -0.506797   -0.176256
83              -0.035169   -0.849729   -0.927760
35               4.780814    3.816593    1.624234
35              -5.919865    3.169157   -0.911441
14              -2.898904   -1.619377    1.006968
 6              -1.896063   -1.486798    2.637070
 6              -2.916340   -3.349727    0.202509
 6              -4.695312   -1.174476    1.466913
 6              -5.185405   -1.673992    2.827121
 6              -5.701200   -1.548035    0.376649
 6              -1.582138   -3.908028   -0.285256
 6              -3.628775   -4.417999    1.035288
 6              -1.943950   -2.751543    3.494622
 6              -0.453287   -1.013925    2.516435
14               3.404960   -1.293434   -0.630940
 6               5.046656   -0.443182   -1.163258
 6               3.025028   -2.637518   -1.932634
 6               3.428400   -2.153718    1.060322
 6               2.181138   -3.831836   -1.489409
 6               2.517639   -2.096618   -3.270641
 6               3.387122   -1.221103    2.267584
 6               4.520393   -3.210622    1.214803
 6               5.739287   -1.083831   -2.368023
 6               6.092731   -0.291382   -0.054137
 1              -4.678589    0.631305   -0.286505
 1              -3.336415    4.488085   -1.506323
 1              -1.007103    3.685658   -1.442450
 1              -0.003089    3.810897    0.304064
 1               2.026522    4.823542    1.205334
 1               4.153864    1.185777    0.555283
 1              -2.439316   -0.697609    3.177085
 1              -3.536465   -3.171405   -0.687814
 1              -4.668913   -0.080802    1.550669
 1              -5.247635   -2.763456    2.877266
 1              -6.191694   -1.288769    3.023573
 1              -4.546693   -1.341430    3.647409
 1              -5.868187   -2.628021    0.351251
 1              -5.377145   -1.255987   -0.626031
 1              -6.672173   -1.076356    0.559832
 1              -0.820697   -3.923711    0.501298
 1              -1.187288   -3.348063   -1.136039
 1              -1.699175   -4.940182   -0.634177
 1              -3.035964   -4.717907    1.901126
 1              -3.791490   -5.316508    0.430436
 1              -4.603300   -4.093542    1.399991
 1              -1.364199   -3.557375    3.034784
 1              -2.957139   -3.123723    3.651894
 1              -1.505632   -2.564804    4.480891
 1               0.167674   -1.738818    1.975434
 1               0.001286   -0.902659    3.507182
 1              -0.368486   -0.049265    2.010542
 1               4.734417    0.562302   -1.472492
 1               4.034418   -3.031046   -2.114407
 1               2.460579   -2.680059    1.037755
 1               1.146115   -3.556528   -1.268490
 1               2.579295   -4.319573   -0.598230
 1               2.138855   -4.584413   -2.284142
 1               1.448130   -1.867705   -3.229530
 1               2.647302   -2.838170   -4.065615
 1               3.018579   -1.178169   -3.582864
 1               4.331825   -0.688401    2.400648
 1               3.209592   -1.789871    3.186669
 1               2.595208   -0.474368    2.182875
 1               5.499076   -2.746735    1.353237
 1               4.593181   -3.876108    0.350097
 1               4.335550   -3.835840    2.094642
 1               6.096566   -2.091834   -2.136807
 1               6.617774   -0.492836   -2.647306
 1               5.100916   -1.151294   -3.249082
 1               6.549095   -1.255871    0.180298
 1               5.705181    0.113888    0.881926
 1               6.897748    0.373308   -0.382601
78
TMSBiBr2Me3PO-pbe1pbe-def2tzvp.log
 6              -3.620387    1.031745   -0.301966
 6              -3.802917    2.335219    0.129402
 6              -2.740313    3.118211    0.534253
 6              -1.461411    2.573940    0.475154
 6              -1.230642    1.276677    0.020515
 6              -2.342417    0.458519   -0.356897
 6               1.230651    1.276668   -0.020705
 6               1.461434    2.573856   -0.475551
 6               2.740335    3.118123   -0.534688
 6               3.802925    2.335202   -0.129661
 6               3.620383    1.031796    0.301904
 6               2.342415    0.458567    0.356859
 7               0.000003    0.651276   -0.000063
 7               2.083170   -0.833196    0.704351
 7              -2.083181   -0.833287   -0.704232
83              -0.000011   -1.525762    0.000090
35               5.563416    3.043329   -0.182797
35              -5.563410    3.043343    0.182511
14              -3.227846   -1.979651   -1.303787
 6              -4.580339   -2.390337   -0.065127
 6              -2.296860   -3.570196   -1.665696
 6              -3.994943   -1.385575   -2.913440
14               3.227846   -1.979501    1.303996
 6               4.580294   -2.390307    0.065327
 6               2.296867   -3.570005    1.666108
 6               3.995017   -1.385299    2.913567
 1              -4.483561    0.443773   -0.582045
 1              -2.894025    4.128293    0.889672
 1              -0.629865    3.175736    0.818042
 1               0.629897    3.175593   -0.818569
 1               2.894059    4.128147   -0.890268
 1               4.483548    0.443875    0.582121
 8              -0.822070   -1.461812    2.273705
15              -0.981110   -0.431049    3.363609
 6               0.287058    0.835880    3.347654
 6              -0.876668   -1.228178    4.973391
 6              -2.568455    0.399042    3.298549
 1               0.104497   -1.695724    5.073167
 1              -1.643016   -2.002120    5.038199
 1              -1.018306   -0.507276    5.780459
 1              -2.653691    0.940748    2.354055
 1              -2.671934    1.101951    4.127328
 1              -3.362861   -0.347360    3.350177
 1               4.128329   -2.700840   -0.881243
 1               5.199982   -3.215248    0.429375
 1               5.240923   -1.546308   -0.143807
 1               4.453796   -0.398893    2.814825
 1               4.765840   -2.080499    3.258618
 1               3.232846   -1.320476    3.695864
 1               1.945418   -4.067204    0.757403
 1               1.436078   -3.400016    2.319281
 1               2.966459   -4.269858    2.174906
 1              -4.453547   -0.399076   -2.814818
 1              -4.765886   -2.080683   -3.258406
 1              -3.232757   -1.320983   -3.695741
 1              -1.945455   -4.067308   -0.756927
 1              -1.436043   -3.400276   -2.318849
 1              -2.966436   -4.270094   -2.174452
 8               0.821963   -1.462140   -2.273565
 1               0.160244    1.461511    2.464669
 1               1.266457    0.358061    3.289083
 1               0.222447    1.452903    4.245687
 1              -5.199854   -3.215477   -0.429020
 1              -5.241133   -1.546398    0.143725
 1              -4.128410   -2.700550    0.881565
15               0.981102   -0.431488   -3.363563
 6               2.568423    0.398644   -3.298453
 6              -0.287097    0.835414   -3.347863
 6               0.876837   -1.228790   -4.973269
 1              -0.160541    1.460971   -2.464789
 1              -1.266506    0.357580   -3.289608
 1              -0.222243    1.452510   -4.245827
 1               2.653585    0.940457   -2.354014
 1               2.671950    1.101461   -4.127303
 1               3.362846   -0.347751   -3.349942
 1               1.643221   -2.002713   -5.037911
 1               1.018535   -0.507975   -5.780404
 1              -0.104299   -1.696383   -5.073093
78
TMSBiBr2Me3PS-pbe1pbe-def2tzvp.log
 6               3.580953   -1.137857   -0.528661
 6               3.783446   -2.418279   -0.048213
 6               2.752845   -3.156158    0.503803
 6               1.482325   -2.596171    0.528058
 6               1.226021   -1.325529    0.014200
 6               2.311193   -0.539439   -0.483951
 6              -1.229573   -1.311670    0.180575
 6              -1.486934   -2.645420   -0.134187
 6              -2.758321   -3.193512   -0.026314
 6              -3.788384   -2.378967    0.405900
 6              -3.584556   -1.040701    0.686812
 6              -2.313812   -0.457884    0.553535
 7              -0.001477   -0.687525    0.049643
 7              -2.048886    0.866153    0.704206
 7               2.048664    0.747352   -0.832142
83              -0.000704    1.483514   -0.115781
35              -5.534569   -3.097975    0.588246
35               5.528377   -3.159351   -0.121803
14               3.206877    1.904167   -1.409338
 6               4.584311    2.201581   -0.169297
 6               2.306059    3.532039   -1.652615
 6               3.902534    1.380159   -3.071681
14              -3.199550    2.095763    1.124688
 6              -4.596687    2.217944   -0.123439
 6              -2.296396    3.740380    1.120986
 6              -3.872335    1.813705    2.853769
 1               4.420878   -0.581881   -0.920887
 1               2.928211   -4.143831    0.908619
 1               0.681603   -3.156236    0.991512
 1              -0.686589   -3.270672   -0.505885
 1              -2.934788   -4.231044   -0.276346
 1              -4.424080   -0.430256    0.988476
16               1.163961    2.171427    2.619426
15               1.427202    0.490834    3.624771
 6               0.043356   -0.654070    3.505960
 6               1.623763    0.835585    5.387113
 6               2.904492   -0.417573    3.142258
 1               0.727830    1.339344    5.751068
 1               2.480354    1.495798    5.526624
 1               1.778317   -0.092133    5.942614
 1               2.827845   -0.711254    2.094639
 1               3.020172   -1.310977    3.759418
 1               3.770587    0.233914    3.264545
 1              -4.176806    2.345708   -1.125568
 1              -5.226659    3.085925    0.092634
 1              -5.240368    1.336282   -0.141059
 1              -4.346214    0.835918    2.965157
 1              -4.612045    2.576352    3.113869
 1              -3.056967    1.875669    3.580218
 1              -1.956610    4.034221    0.123443
 1              -1.439562    3.740837    1.800824
 1              -2.984581    4.519137    1.463323
 1               4.381165    0.399020   -3.036906
 1               4.642660    2.101732   -3.429469
 1               3.096071    1.333282   -3.809127
 1               1.957484    3.967146   -0.711299
 1               1.455308    3.433837   -2.333071
 1               2.998084    4.253210   -2.097850
16              -1.171098    1.747430   -2.914856
 1              -0.084176   -0.953454    2.466340
 1              -0.865757   -0.149034    3.833906
 1               0.229056   -1.534907    4.124004
 1               5.226783    3.023289   -0.499283
 1               5.218179    1.327284   -0.008664
 1               4.146753    2.479495    0.794202
15              -1.424401   -0.064737   -3.661379
 6              -2.899389   -0.898436   -3.053266
 6              -0.035528   -1.173408   -3.374836
 6              -1.618196    0.016416   -5.455624
 1               0.087892   -1.325744   -2.303291
 1               0.872675   -0.712727   -3.764742
 1              -0.212499   -2.132400   -3.866159
 1              -2.825385   -1.033486   -1.973489
 1              -3.009489   -1.873835   -3.531762
 1              -3.767619   -0.276070   -3.273207
 1              -2.476467    0.646114   -5.692145
 1              -1.768711   -0.983401   -5.868939
 1              -0.722982    0.464147   -5.888156
51
TMSBiBrF-pbe1pbe-def2tzvp.log
 6              -3.575950    1.090387   -0.034584
 6              -3.648695    2.419981    0.339365
 6              -2.513608    3.177715    0.532915
 6              -1.278846    2.583787    0.297414
 6              -1.157586    1.264551   -0.137276
 6              -2.340538    0.470452   -0.260800
 6               1.290975    1.187698   -0.388748
 6               1.554494    2.487771   -0.809178
 6               2.835279    3.031727   -0.790461
 6               3.866279    2.233494   -0.342937
 6               3.663117    0.915163    0.023882
 6               2.386080    0.336618   -0.032709
 7               0.033470    0.606417   -0.373031
 7               2.131022   -0.982646    0.193704
 7              -2.192743   -0.855159   -0.565549
83              -0.026934   -1.563766   -0.409934
35               5.633071    2.946249   -0.254113
35              -5.364854    3.207699    0.604774
14              -3.445021   -2.037701   -0.458301
 6              -4.237159   -2.095605    1.242656
 6              -2.685177   -3.731533   -0.767104
 6              -4.773051   -1.803548   -1.775557
14               3.227739   -2.143448    0.836131
 6               4.746195   -2.432462   -0.248930
 6               2.336922   -3.792753    0.941932
 6               3.801109   -1.669140    2.561353
 1              -4.488802    0.521704   -0.145343
 1              -2.575656    4.206633    0.862333
 1              -0.387779    3.163462    0.491115
 1               0.741332    3.093178   -1.186781
 1               3.011251    4.048001   -1.117162
 1               4.507809    0.315571    0.333498
 9              -0.422344   -2.140999    1.549992
 1               4.438670   -2.655693   -1.274699
 1               5.314225   -3.290253    0.126076
 1               5.423070   -1.576456   -0.287218
 1               4.280055   -0.686870    2.570414
 1               4.512785   -2.398528    2.960443
 1               2.938310   -1.624950    3.231123
 1               2.065803   -4.177681   -0.046429
 1               1.428023   -3.710100    1.543151
 1               2.996178   -4.531776    1.407708
 1              -3.451589   -2.273615    1.982321
 1              -4.970852   -2.904999    1.309992
 1              -4.736392   -1.160462    1.504713
 1              -5.318208   -0.863359   -1.668663
 1              -5.501056   -2.619980   -1.730180
 1              -4.318313   -1.809686   -2.770240
 1              -1.978131   -4.004103    0.021462
 1              -2.177432   -3.796292   -1.733640
 1              -3.483590   -4.480379   -0.765368
64
TMSBiBrMe3PO-pbe1pbe-def2tzvp.log
 6              -3.489164    1.137877   -0.448186
 6              -3.556240    2.449517   -0.022235
 6              -2.410115    3.197616    0.180923
 6              -1.180999    2.618659   -0.095469
 6              -1.069302    1.308304   -0.567095
 6              -2.254617    0.522654   -0.705819
 6               1.384254    1.216234   -0.754744
 6               1.667852    2.523477   -1.144504
 6               2.946965    3.050037   -1.057662
 6               3.959465    2.238572   -0.576105
 6               3.732514    0.917153   -0.247077
 6               2.453244    0.353924   -0.371944
 7               0.121966    0.639618   -0.786580
 7               2.170206   -0.966272   -0.182030
 7              -2.103981   -0.794607   -1.020720
83               0.024675   -1.509549   -0.746745
35               5.712106    2.939161   -0.396642
35              -5.253522    3.219762    0.323684
14              -3.390641   -1.958401   -1.152497
 6              -4.311300   -2.166486    0.471593
 6              -2.615691   -3.619294   -1.561943
 6              -4.576647   -1.523821   -2.536068
14               3.268005   -2.184008    0.384914
 6               4.737892   -2.436495   -0.751949
 6               2.319850   -3.802680    0.460825
 6               3.867908   -1.795210    2.123659
 1              -4.403111    0.571995   -0.561595
 1              -2.467184    4.213517    0.548421
 1              -0.289627    3.199348    0.093560
 1               0.879172    3.138006   -1.557248
 1               3.147385    4.067648   -1.364586
 1               4.560321    0.303207    0.079660
 8              -0.472941   -1.659808    1.596902
15              -0.532595   -0.661230    2.733521
 6               0.701003    0.633247    2.626553
 6              -0.252805   -1.512873    4.291547
 6              -2.123159    0.153715    2.856457
 1               1.686695    0.189397    2.482978
 1               0.692301    1.234923    3.537283
 1               0.482312    1.274072    1.771791
 1               0.737593   -1.970843    4.271993
 1              -1.001403   -2.297961    4.408468
 1              -0.315578   -0.821581    5.133695
 1              -2.306397    0.726061    1.944130
 1              -2.140096    0.830188    3.712999
 1              -2.908699   -0.595494    2.965250
 1               4.397434   -2.633799   -1.772059
 1               5.324752   -3.298760   -0.421332
 1               5.406997   -1.574871   -0.789697
 1               4.294557   -0.792258    2.201152
 1               4.635368   -2.508333    2.437883
 1               3.041104   -1.865923    2.836380
 1               1.996625   -4.149556   -0.524966
 1               1.444248   -3.737950    1.113264
 1               2.975965   -4.576628    0.870178
 1              -3.612132   -2.503809    1.242191
 1              -5.098218   -2.920308    0.377412
 1              -4.775671   -1.240917    0.818265
 1              -5.100782   -0.580600   -2.370967
 1              -5.330321   -2.308925   -2.647637
 1              -4.035284   -1.439076   -3.482012
 1              -1.987200   -4.007445   -0.755135
 1              -2.024701   -3.591530   -2.481460
 1              -3.418356   -4.346790   -1.715968
64
TMSBiBrMe3PS-pbe1pbe-def2tzvp.log
 6              -3.474086    1.181048   -0.586615
 6              -3.550960    2.490054   -0.163844
 6              -2.408020    3.235408    0.080874
 6              -1.174111    2.658073   -0.160961
 6              -1.049509    1.350567   -0.642336
 6              -2.230199    0.561665   -0.803251
 6               1.402334    1.266315   -0.787593
 6               1.684684    2.591775   -1.122436
 6               2.957223    3.119372   -0.997004
 6               3.968513    2.297076   -0.523425
 6               3.747759    0.963779   -0.255538
 6               2.476159    0.392774   -0.440323
 7               0.145770    0.685607   -0.842010
 7               2.208995   -0.934670   -0.339339
 7              -2.074626   -0.755514   -1.093609
83               0.063848   -1.475159   -0.880042
35               5.707810    3.008074   -0.278042
35              -5.253820    3.267200    0.129134
14              -3.360849   -1.934691   -1.164403
 6              -2.571901   -3.612758   -1.455027
 6              -4.519581   -1.586035   -2.594820
 6              -4.302151   -2.037847    0.454305
14               3.323269   -2.176566    0.162791
 6               4.843390   -2.269618   -0.932343
 6               2.440669   -3.825994    0.023282
 6               3.812637   -1.926684    1.956284
 1              -4.384111    0.616393   -0.731244
 1              -2.475827    4.247842    0.456053
 1              -0.289195    3.232884    0.068530
 1               0.901366    3.216609   -1.528661
 1               3.157762    4.147325   -1.267199
 1               4.572277    0.342623    0.064526
16              -0.545860   -2.242556    2.055977
15              -0.619109   -0.536782    3.054197
 6               0.712719    0.608639    2.660788
 6              -0.487822   -0.847366    4.828098
 6              -2.152296    0.379042    2.827473
 1               1.671931    0.104659    2.779165
 1               0.661080    1.478126    3.319426
 1               0.617847    0.934514    1.625712
 1               0.462285   -1.342713    5.030610
 1              -1.301023   -1.505354    5.135796
 1              -0.541241    0.091508    5.383734
 1              -2.256362    0.661158    1.778651
 1              -2.147099    1.280986    3.443101
 1              -2.992814   -0.257043    3.106741
 1               4.549302   -2.322958   -1.984081
 1               5.408977   -3.176297   -0.696878
 1               5.519958   -1.420683   -0.821426
 1               4.209122   -0.924576    2.138085
 1               4.575095   -2.648675    2.261738
 1               2.936644   -2.072382    2.594969
 1               2.128933   -4.055223   -0.999770
 1               1.572202   -3.892771    0.683778
 1               3.136036   -4.614191    0.327529
 1              -1.975072   -3.650803   -2.370327
 1              -3.370373   -4.353378   -1.560892
 1              -1.950603   -3.936750   -0.614881
 1              -3.608426   -2.300684    1.257899
 1              -5.068095   -2.816889    0.398580
 1              -4.796865   -1.102603    0.723730
 1              -3.962338   -1.564060   -3.535050
 1              -5.042582   -0.632447   -2.499022
 1              -5.274958   -2.373967   -2.668470
50
TMSBiBr-pbe1pbe-def2tzvp.log
 6              -3.639436   -0.949426   -0.038182
 6              -3.772040   -2.276482    0.277037
 6              -2.664301   -3.062516    0.593078
 6              -1.409705   -2.505826    0.506552
 6              -1.218905   -1.172978    0.108951
 6              -2.366387   -0.340248   -0.081951
 6               1.218899   -1.172983   -0.108915
 6               1.409691   -2.505833   -0.506511
 6               2.664286   -3.062525   -0.593053
 6               3.772031   -2.276492   -0.277034
 6               3.639434   -0.949434    0.038183
 6               2.366386   -0.340255    0.081972
 7              -0.000001   -0.549013    0.000022
 7               2.166592    0.982346    0.252726
 7              -2.166589    0.982354   -0.252697
35               5.498116   -3.047508   -0.339251
35              -5.498127   -3.047496    0.339229
14               3.415684    2.186817    0.501705
83               0.000002    1.626279    0.000028
14              -3.415670    2.186819   -0.501754
 6              -2.568346    3.853989   -0.654058
 6              -4.587600    2.278897    0.956594
 6              -4.343565    1.862967   -2.095016
 6               2.568360    3.853979    0.654104
 6               4.587490    2.278897   -0.956742
 6               4.343704    1.862978    2.094897
 1               4.522167   -0.355793    0.227391
 1               2.790925   -4.086813   -0.916997
 1               0.560684   -3.101375   -0.807643
 1              -0.560701   -3.101366    0.807699
 1              -2.790947   -4.086802    0.917026
 1              -4.522166   -0.355784   -0.227404
 1               4.031803    2.479135   -1.876740
 1               5.158487    1.361307   -1.108894
 1               5.301070    3.095362   -0.811718
 1               3.650592    1.846471    2.939990
 1               5.073342    2.658358    2.272930
 1               4.881752    0.913169    2.089637
 1               2.029997    4.144481   -0.252496
 1               3.338236    4.613250    0.821517
 1               1.879703    3.903969    1.501740
 1              -1.879651    3.904020   -1.501660
 1              -2.030025    4.144452    0.252580
 1              -3.338217    4.613265   -0.821471
 1              -4.031983    2.479007    1.876662
 1              -5.158720    1.361363    1.108623
 1              -5.301074    3.095453    0.811559
 1              -3.650404    1.846557   -2.940071
 1              -5.073276    2.658276   -2.273064
 1              -4.881512    0.913100   -2.089816
78
TMSBiH2Me3PO-pbe1pbe-def2tzvp.log
 6               3.605525    0.431886    1.603311
 6               3.716110    0.894001    2.907703
 6               2.576879    1.076061    3.673927
 6               1.333047    0.765561    3.136753
 6               1.202788    0.270354    1.837998
 6               2.368156    0.122811    1.023449
 6              -1.202777   -0.270073    1.838046
 6              -1.333032   -0.765091    3.136875
 6              -2.576864   -1.075479    3.674111
 6              -3.716099   -0.893507    2.907871
 6              -3.605517   -0.431597    1.603408
 6              -2.368146   -0.122639    1.023482
 7               0.000007    0.000078    1.212468
 7              -2.180939    0.272135   -0.272346
 7               2.180953   -0.272154   -0.272319
83               0.000019   -0.000059   -0.960665
14               3.415423   -0.646648   -1.414133
 6               4.514308    0.819474   -1.840661
 6               2.577376   -1.189741   -3.005981
 6               4.481180   -2.078108   -0.818426
14              -3.415411    0.646406   -1.414230
 6              -4.514116   -0.819883   -1.840647
 6              -2.577363    1.189441   -3.006096
 6              -4.481357    2.077809   -0.818725
 1               4.503500    0.322697    1.006926
 1               2.644358    1.457742    4.686103
 1               0.445237    0.932134    3.733123
 1              -0.445214   -0.931604    3.733251
 1              -2.644342   -1.456999    4.686348
 1              -4.503498   -0.322473    1.007021
 1              -3.893161   -1.663951   -2.154761
 1              -5.188865   -0.571872   -2.665594
 1              -5.124810   -1.153514   -0.999066
 1              -4.900683    1.892166    0.172788
 1              -5.311367    2.262966   -1.506843
 1              -3.887125    2.994783   -0.761358
 1              -2.054924    0.368927   -3.506363
 1              -1.860822    1.997956   -2.834882
 1              -3.335556    1.558882   -3.703159
 1               3.893436    1.663713   -2.154479
 1               5.188750    0.571420   -2.665846
 1               5.125336    1.152867   -0.999228
 1               4.900182   -1.892532    0.173238
 1               5.311415   -2.263221   -1.506285
 1               3.886922   -2.995081   -0.761324
 1               2.055026   -0.369223   -3.506336
 1               1.860764   -1.998183   -2.834722
 1               3.335564   -1.559303   -3.702985
 1               4.695246    1.120605    3.314911
 1              -4.695236   -1.120020    3.315127
 8              -0.349172   -2.402350   -0.900369
15              -0.272712   -3.487205    0.143856
 6               0.169941   -5.048587   -0.635917
 6              -1.837793   -3.751662    0.977160
 6               0.964056   -3.193276    1.407725
 1              -0.562230   -5.279776   -1.411136
 1               0.197867   -5.860622    0.092779
 1               1.152227   -4.944546   -1.100291
 1               1.899442   -2.901482    0.927106
 1               1.112938   -4.090179    2.011796
 1               0.640131   -2.371996    2.046050
 1              -2.599311   -3.993440    0.233781
 1              -2.128437   -2.835840    1.497414
 1              -1.757996   -4.566707    1.699119
 8               0.349344    2.402189   -0.900488
15               0.272681    3.487222    0.143534
 6              -0.170119    5.048407   -0.636547
 6              -0.964129    3.193365    1.407381
 1              -0.640058    2.372369    2.045995
 1              -1.899392    2.901176    0.926761
 1              -1.113301    4.090417    2.011161
 1               0.562028    5.279503   -1.411817
 1              -0.198118    5.860590    0.091981
 1              -1.152397    4.944178   -1.100897
 6               1.837671    3.752004    0.976903
 1               2.599192    3.993932    0.233577
 1               2.128454    2.836238    1.497179
 1               1.757666    4.567030    1.698861
78
TMSBiH2Me3PS-pbe1pbe-def2tzvp.log
 6               2.681804    2.272427    1.683322
 6               2.545650    2.655374    3.007803
 6               1.521250    2.122122    3.773747
 6               0.674472    1.171416    3.222384
 6               0.826758    0.729763    1.904578
 6               1.822614    1.340862    1.080981
 6              -0.914501   -1.021867    1.905400
 6              -0.805764   -1.472659    3.222760
 6              -1.755820   -2.313965    3.781037
 6              -2.840628   -2.721072    3.019057
 6              -2.938686   -2.330899    1.695152
 6              -1.973699   -1.513983    1.087062
 7              -0.004884   -0.182162    1.273571
 7              -1.960589   -1.176383   -0.235522
 7               1.838439    1.013557   -0.247153
83              -0.036495   -0.172710   -0.896538
14               2.716928    1.874564   -1.471609
 6               2.318499    3.708418   -1.474845
 6               2.211204    1.170698   -3.137569
 6               4.580195    1.640308   -1.333358
14              -3.157299   -1.600573   -1.413735
 6              -3.378661   -3.456275   -1.601350
 6              -2.581657   -0.949868   -3.078407
 6              -4.800011   -0.781444   -1.015060
 1               3.462868    2.722968    1.083385
 1               1.373100    2.439396    4.799475
 1              -0.142877    0.791239    3.818296
 1               0.051328   -1.183754    3.815388
 1              -1.643382   -2.644738    4.806977
 1              -3.771383   -2.686233    1.100935
 1              -2.403890   -3.931978   -1.741661
 1              -3.991372   -3.674525   -2.481362
 1              -3.854240   -3.927109   -0.739225
 1              -5.135380   -1.011701   -0.000919
 1              -5.582513   -1.099888   -1.709788
 1              -4.696703    0.304287   -1.100068
 1              -1.656227   -1.422419   -3.420903
 1              -2.445138    0.134985   -3.074033
 1              -3.349310   -1.177552   -3.824327
 1               1.245586    3.843321   -1.637200
 1               2.854183    4.217145   -2.281728
 1               2.583129    4.196335   -0.534409
 1               4.972034    1.889457   -0.344948
 1               5.088170    2.277882   -2.063370
 1               4.858974    0.605986   -1.549558
 1               1.176780    1.410089   -3.400087
 1               2.341330    0.085536   -3.187772
 1               2.846582    1.610967   -3.912087
 1               3.229641    3.383052    3.430025
 1              -3.603838   -3.361371    3.447352
16               1.304365   -2.935048   -1.199339
15               2.693685   -3.028928    0.197294
 6               2.073093   -2.845375    1.875506
 6               3.967882   -1.770058    0.024437
 6               3.542075   -4.623406    0.154054
 1               1.721023   -1.821345    1.998576
 1               2.867130   -3.051205    2.596587
 1               1.232057   -3.520378    2.033825
 1               2.814149   -5.415102    0.334961
 1               4.325147   -4.660538    0.914786
 1               3.979056   -4.766768   -0.834582
 1               3.476842   -0.793756    0.059417
 1               4.458419   -1.887401   -0.942371
 1               4.702519   -1.848596    0.828672
16              -1.506400    2.502879   -1.399095
15              -2.026649    3.217255    0.366654
 6              -3.302856    4.483186    0.178809
 6              -2.724128    1.991680    1.484122
 1              -1.965756    1.247136    1.723461
 1              -3.556001    1.487903    0.991241
 1              -3.065435    2.474492    2.402238
 1              -2.920550    5.281744   -0.457715
 1              -3.585296    4.889375    1.152651
 1              -4.173990    4.036720   -0.301654
 6              -0.681208    4.018252    1.255864
 1              -0.267665    4.809134    0.629091
 1               0.102245    3.290007    1.471953
 1              -1.048029    4.439126    2.194470
51
TMSBiHF-pbe1pbe-def2tzvp.log
 6              -3.497247    1.879619    0.477532
 6              -3.540267    3.184521    0.947600
 6              -2.363192    3.903354    1.064875
 6              -1.161897    3.329139    0.669459
 6              -1.103827    2.038447    0.139345
 6              -2.303213    1.264720    0.083953
 6               1.312127    1.961196   -0.352826
 6               1.550319    3.285204   -0.717295
 6               2.836546    3.809305   -0.776677
 6               3.914551    2.995722   -0.472927
 6               3.703854    1.657205   -0.172090
 6               2.424078    1.085417   -0.149718
 7               0.051070    1.389846   -0.258554
 7               2.171630   -0.249655    0.014958
 7              -2.200735   -0.043076   -0.324970
83              -0.039457   -0.768538   -0.429387
14              -3.439687   -1.225078   -0.155156
 6              -4.047344   -1.396905    1.614681
 6              -2.741551   -2.902192   -0.651457
 6              -4.908447   -0.915715   -1.300374
14               3.300082   -1.453030    0.486252
 6               4.725828   -1.690979   -0.733779
 6               2.410986   -3.106102    0.562334
 6               4.029261   -1.103843    2.184980
 1              -4.418782    1.312113    0.419392
 1              -2.366285    4.911545    1.465746
 1              -0.245657    3.886095    0.804037
 1               0.709126    3.913102   -0.980079
 1               2.983026    4.846511   -1.058412
 1               4.559700    1.022487    0.025940
 9              -0.262017   -1.510718    1.511961
 1               4.333340   -1.844860   -1.743278
 1               5.309168   -2.576697   -0.460370
 1               5.408296   -0.839413   -0.772466
 1               4.509726   -0.122738    2.218200
 1               4.770007   -1.858267    2.468453
 1               3.228565   -1.107097    2.929292
 1               2.055745   -3.425907   -0.422625
 1               1.554773   -3.058669    1.239767
 1               3.101818   -3.874236    0.924061
 1              -3.188240   -1.636499    2.247611
 1              -4.786768   -2.198720    1.707810
 1              -4.491723   -0.473503    1.991925
 1              -5.424745    0.021762   -1.083266
 1              -5.636360   -1.729451   -1.216421
 1              -4.567715   -0.871149   -2.338839
 1              -1.956401   -3.226654    0.037134
 1              -2.341168   -2.907117   -1.669259
 1              -3.544857   -3.644888   -0.610234
 1              -4.490319    3.623358    1.235072
 1               4.926147    3.389032   -0.488817
64
TMSBiHMe3PO-pbe1pbe-def2tzvp.log
 6               3.720580    1.591567   -0.729548
 6               3.916933    2.905888   -1.112988
 6               2.833679    3.688989   -1.486796
 6               1.553964    3.164635   -1.413239
 6               1.329680    1.863313   -0.962552
 6               2.441565    1.015815   -0.687579
 6              -1.090491    1.950473   -0.499353
 6              -1.153806    3.272698   -0.045564
 6              -2.353450    3.847878    0.340839
 6              -3.526499    3.109061    0.277115
 6              -3.480963    1.786058   -0.124243
 6              -2.280149    1.160636   -0.492783
 7               0.074615    1.281231   -0.833813
 7              -2.154099   -0.166437   -0.791972
 7               2.187394   -0.304279   -0.437861
83              -0.004071   -0.863795   -0.742095
14               3.339837   -1.501810    0.044444
 6               4.679868   -1.802333   -1.235069
 6               2.414982   -3.119507    0.280739
 6               4.130620   -1.062244    1.694061
14              -3.431726   -1.340498   -0.742753
 6              -4.170684   -1.506207    0.977715
 6              -2.695572   -3.013137   -1.179604
 6              -4.771774   -0.969945   -2.001020
 1               4.580058    0.977613   -0.488927
 1               2.980108    4.702326   -1.841529
 1               0.714036    3.762028   -1.741506
 1              -0.246265    3.853815    0.033669
 1              -2.365241    4.873983    0.689432
 1              -4.396187    1.207380   -0.136414
 1              -3.388116   -1.815709    1.676528
 1              -4.957146   -2.266323    0.993011
 1              -4.599697   -0.571372    1.344349
 1              -5.280283   -0.021986   -1.815661
 1              -5.526530   -1.762004   -1.996372
 1              -4.339838   -0.921191   -3.004142
 1              -1.978044   -3.369579   -0.434891
 1              -2.210158   -3.015464   -2.159333
 1              -3.505373   -3.748091   -1.218052
 1               4.229690   -2.040214   -2.202715
 1               5.304194   -2.650166   -0.937211
 1               5.334210   -0.940818   -1.380268
 1               4.549116   -0.052922    1.694243
 1               4.937067   -1.759416    1.939046
 1               3.389708   -1.119813    2.496818
 1               1.981730   -3.498719   -0.649359
 1               1.619486   -3.032744    1.026453
 1               3.117546   -3.878875    0.637136
 1               4.922993    3.308846   -1.148659
 1              -4.474692    3.555263    0.554912
 8              -0.244013   -0.954955    1.673600
15              -0.178295    0.087297    2.767056
 6               0.271714   -0.700184    4.320812
 6              -1.745293    0.914337    3.035654
 6               1.035626    1.372967    2.478008
 1              -0.458300   -1.477743    4.550904
 1               0.301024    0.024750    5.136126
 1               1.254496   -1.161990    4.211401
 1               1.997400    0.920941    2.233329
 1               1.133517    2.001980    3.364791
 1               0.720123    1.988215    1.634851
 1              -2.511897    0.172554    3.264814
 1              -2.032285    1.449201    2.126819
 1              -1.664174    1.625594    3.859851
64
TMSBiHMe3PS-pbe1pbe-def2tzvp.log
 6               3.746118    1.615642   -0.709394
 6               3.946260    2.922348   -1.104878
 6               2.874868    3.683017   -1.560803
 6               1.600233    3.149266   -1.541327
 6               1.364029    1.853382   -1.072099
 6               2.472716    1.019441   -0.739193
 6              -1.074163    1.935893   -0.753882
 6              -1.178930    3.282655   -0.381177
 6              -2.405048    3.865190   -0.120048
 6              -3.567990    3.110448   -0.225840
 6              -3.486236    1.767309   -0.531151
 6              -2.254203    1.130793   -0.766872
 7               0.113692    1.263381   -0.975092
 7              -2.099674   -0.208645   -0.948515
 7               2.227048   -0.298879   -0.508270
83               0.055976   -0.892218   -0.833016
14               3.381049   -1.484594    0.027796
 6               4.823554   -1.687288   -1.156789
 6               2.507544   -3.143377    0.110872
 6               3.999567   -1.068245    1.749933
14              -3.365573   -1.399764   -0.818157
 6              -4.190761   -1.362519    0.866370
 6              -2.579345   -3.094668   -1.006044
 6              -4.630625   -1.206829   -2.188748
 1               4.596141    1.017524   -0.406057
 1               3.031276    4.687229   -1.936440
 1               0.775641    3.728894   -1.932451
 1              -0.283720    3.874237   -0.259727
 1              -2.449700    4.909156    0.167379
 1              -4.393545    1.178222   -0.572829
 1              -3.436903   -1.543845    1.637884
 1              -4.948295   -2.148403    0.939014
 1              -4.674836   -0.408082    1.082310
 1              -5.159271   -0.252446   -2.149644
 1              -5.376363   -2.005269   -2.130503
 1              -4.141133   -1.272981   -3.164043
 1              -1.897803   -3.335209   -0.184894
 1              -2.046290   -3.215535   -1.952944
 1              -3.375421   -3.845244   -0.986711
 1               4.457370   -1.839518   -2.175727
 1               5.409190   -2.568054   -0.876096
 1               5.499731   -0.831050   -1.173597
 1               4.392777   -0.050084    1.806217
 1               4.792137   -1.753434    2.063640
 1               3.174190   -1.158936    2.461951
 1               2.123257   -3.468781   -0.860112
 1               1.690136   -3.148310    0.836656
 1               3.230954   -3.897320    0.435997
 1               4.946868    3.339766   -1.090270
 1              -4.536423    3.564735   -0.049468
16              -0.322730   -1.394717    2.270984
15              -0.344808    0.409144    3.071236
 6              -1.897224    1.293970    2.846416
 6               0.946331    1.509239    2.466525
 6              -0.094922    0.311351    4.858302
 1              -2.071812    1.462009    1.782334
 1              -1.859748    2.257287    3.359455
 1              -2.711564    0.689504    3.247207
 1              -0.881581   -0.305270    5.294064
 1              -0.116995    1.308765    5.303091
 1               0.869339   -0.158847    5.053803
 1               0.788417    1.709605    1.407446
 1               1.917620    1.029342    2.586861
 1               0.921389    2.450671    3.019432
50
TMSBiH-pbe1pbe-def2tzvp.log
 6              -3.630915    1.740111    0.231987
 6              -3.754874    3.067506    0.559531
 6              -2.613150    3.838569    0.791509
 6              -1.365068    3.288723    0.614864
 6              -1.208391    1.954815    0.201205
 6              -2.367934    1.124369    0.092472
 6               1.208392    1.954814   -0.201209
 6               1.365070    3.288724   -0.614864
 6               2.613153    3.838569   -0.791508
 6               3.754877    3.067505   -0.559532
 6               3.630916    1.740108   -0.231993
 6               2.367935    1.124367   -0.092480
 7               0.000001    1.330434   -0.000002
 7               2.179201   -0.200602    0.094724
 7              -2.179201   -0.200600   -0.094734
83              -0.000000   -0.842388   -0.000002
14              -3.436335   -1.405126   -0.255371
 6              -4.505174   -1.510152    1.281092
 6              -2.605132   -3.074574   -0.470762
 6              -4.481177   -1.088636   -1.777754
14               3.436334   -1.405128    0.255376
 6               4.505227   -1.510129   -1.281053
 6               2.605131   -3.074583    0.470706
 6               4.481120   -1.088653    1.777799
 1              -4.521616    1.138295    0.105728
 1              -2.704042    4.865224    1.125626
 1              -0.491701    3.878667    0.850053
 1               0.491704    3.878670   -0.850050
 1               2.704046    4.865225   -1.125621
 1               4.521617    1.138292   -0.105736
 1               3.885564   -1.716767   -2.157807
 1               5.228264   -2.325126   -1.181369
 1               5.060825   -0.591940   -1.479030
 1               5.011140   -0.135253    1.737068
 1               5.225281   -1.881528    1.897673
 1               3.851654   -1.079166    2.671470
 1               2.003331   -3.366563   -0.394545
 1               1.978239   -3.123937    1.364944
 1               3.386496   -3.832274    0.583665
 1              -3.885501   -1.716977    2.157794
 1              -5.228337   -2.325031    1.181354
 1              -5.060625   -0.591900    1.479195
 1              -5.011365   -0.135336   -1.736910
 1              -5.225202   -1.881627   -1.897718
 1              -3.851717   -1.078937   -2.671426
 1              -2.003297   -3.366565    0.394461
 1              -1.978273   -3.123907   -1.365024
 1              -3.386496   -3.832268   -0.583703
 1              -4.740465    3.504565    0.673103
 1               4.740467    3.504564   -0.673103
134
TripSO2BiBr2Me3PO-pbe1pbe-def2svp.log
83               0.152608   -0.733676    0.488491
16               3.147224   -1.630463   -0.742269
16              -3.170574   -0.951684    1.022706
 8               3.261504   -2.144629   -2.108566
 8               2.563748   -2.572045    0.244819
 8              -2.528592   -2.277094    1.133662
 8              -3.673502   -0.364566    2.280691
 7               0.136261    1.341466   -0.366988
 7               2.153478   -0.356478   -0.692663
 7              -2.035986    0.022935    0.414195
 6               1.370173    1.875357   -0.736119
 6               1.702675    3.238387   -0.735560
 1               0.981804    3.965291   -0.365385
 6               2.949532    3.703426   -1.156975
 1               3.172706    4.770989   -1.142012
 6               3.893823    2.785722   -1.597912
35               5.577848    3.381117   -2.227559
 6               3.638610    1.418139   -1.544623
 1               4.408105    0.712517   -1.852086
 6               2.420049    0.951930   -1.039396
 6              -1.075133    2.009570   -0.464299
 6              -1.289797    3.244063   -1.104134
 6              -2.537616    3.865989   -1.130061
 1              -2.659464    4.823760   -1.637894
 6              -3.614865    3.254431   -0.502100
35              -5.308378    4.099962   -0.466684
 6              -3.472247    1.997733    0.079176
 1              -4.335203    1.509165    0.529201
 6              -2.235252    1.346506    0.042612
 6               4.776017   -1.120265   -0.138394
 6               4.830843   -0.355036    1.049901
 6               6.057770    0.191528    1.427994
 1               6.095027    0.799758    2.334414
 6               7.217227    0.007233    0.683219
 6               7.144147   -0.821447   -0.434022
 1               8.061890   -1.006941   -0.992700
 6               5.957140   -1.415499   -0.872024
 6               6.028510   -2.395865   -2.035869
 1               5.195912   -2.170938   -2.712280
 6               7.312567   -2.319169   -2.853680
 1               7.505523   -1.300832   -3.224488
 1               7.222214   -2.979818   -3.729225
 1               8.197737   -2.654281   -2.289050
 6               5.812172   -3.820059   -1.510792
 1               6.631147   -4.113269   -0.833491
 1               5.783728   -4.538041   -2.345398
 1               4.866088   -3.908387   -0.958967
 6               3.663505   -0.102093    1.988811
 1               2.751424   -0.457438    1.508540
 6               3.461952    1.383247    2.286846
 1               4.252356    1.785132    2.940850
 1               2.495225    1.516335    2.791643
 1               3.446564    1.980240    1.363052
 6               3.814191   -0.930146    3.264094
 1               3.903055   -2.000162    3.024440
 1               2.923018   -0.793401    3.896850
 1               4.703102   -0.630764    3.842814
 6               8.510874    0.693391    1.062332
 1               9.273515    0.363979    0.335703
 6               8.371724    2.211920    0.936118
 1               8.020137    2.500454   -0.065855
 1               9.335351    2.710357    1.126496
 1               7.642331    2.603187    1.663508
 6               8.989573    0.285699    2.455437
 1               8.275161    0.602343    3.232222
 1               9.958520    0.755227    2.686974
 1               9.108921   -0.805391    2.535441
 6              -4.594647   -0.994803   -0.091711
 6              -5.857776   -1.187471    0.517796
 6              -6.991317   -0.830124   -0.210868
 1              -7.969353   -0.944268    0.262996
 6              -6.917518   -0.330371   -1.512421
 6              -5.669387   -0.315013   -2.127237
 1              -5.603932   -0.013501   -3.175838
 6              -4.490609   -0.667063   -1.461977
 6              -3.230553   -0.799459   -2.300115
 1              -2.389005   -1.043701   -1.643502
 6              -2.873080    0.450922   -3.102374
 1              -3.602673    0.637302   -3.906969
 1              -1.888459    0.318217   -3.576032
 1              -2.826966    1.350443   -2.477155
 6              -3.408879   -1.991371   -3.247320
 1              -3.759968   -2.883420   -2.710291
 1              -2.450026   -2.227182   -3.735443
 1              -4.146412   -1.770655   -4.035514
 6              -6.064359   -1.842322    1.878091
 1              -5.088606   -2.168020    2.258839
 6              -6.658891   -0.875790    2.899034
 1              -5.998626   -0.008693    3.032710
 1              -6.779382   -1.372704    3.874666
 1              -7.651756   -0.517427    2.582443
 6              -6.917366   -3.105185    1.729153
 1              -7.945683   -2.877759    1.406984
 1              -6.983108   -3.630579    2.694942
 1              -6.480789   -3.797440    0.993118
 6              -8.145666    0.179677   -2.233066
 1              -7.842831    0.384678   -3.274308
 6              -9.275989   -0.847271   -2.272264
 1              -8.942480   -1.795351   -2.720771
 1             -10.123132   -0.467265   -2.864221
 1              -9.656580   -1.068630   -1.262385
 6              -8.605133    1.502206   -1.614340
 1              -8.929456    1.354369   -0.571434
 1              -9.454244    1.923463   -2.175510
 1              -7.790662    2.242343   -1.606037
 8               0.339667    0.215910    2.763485
15              -0.505908    0.825965    3.884518
 6              -1.645075    2.093728    3.309727
 6               0.567236    1.589892    5.124653
 6              -1.493836   -0.422819    4.728006
 1               1.134883    2.406331    4.655307
 1               1.278713    0.837350    5.494429
 1              -0.018964    1.987951    5.965638
 1              -1.104626    2.802066    2.665519
 1              -2.098810    2.625874    4.158343
 1              -2.434040    1.601395    2.723189
 1              -2.221939   -0.816163    4.001442
 1              -2.035850    0.009889    5.581541
 1              -0.832090   -1.229125    5.075231
 1              -0.469133    3.726208   -1.630062
 8              -0.436093   -2.302666   -1.215373
15              -0.361634   -3.830041   -1.038270
 6               0.858729   -4.522950   -2.163293
 6               0.053887   -4.353101    0.638313
 1              -0.711351   -3.949541    1.318753
 1               1.052755   -3.971619    0.893209
 1               0.050489   -5.451634    0.692908
 1               0.535258   -4.325259   -3.195367
 1               0.979537   -5.604895   -2.009954
 1               1.810185   -3.995489   -1.995165
 6              -1.953521   -4.604318   -1.377731
 1              -2.236756   -4.439939   -2.424781
 1              -2.690542   -4.125221   -0.715518
 1              -1.907267   -5.683507   -1.171559
134
TripSO2BiBr2Me3PS-pbe1pbe-def2svp.log
83               0.028480   -0.754819   -0.083779
16               3.133530   -0.575309   -1.545839
16              -3.079490   -0.907640    1.379891
 8               3.382259    0.388561   -2.628399
 8               2.401840   -1.791449   -1.943369
 8              -2.317740   -2.155370    1.568151
 8              -3.350101   -0.147260    2.609201
 7              -0.000911    1.462431    0.107191
 7               2.211549    0.082571   -0.391139
 7              -2.175601   -0.040570    0.356071
 6               1.198429    2.082701    0.412521
 6               1.318469    3.332071    1.042661
 1               0.419749    3.897141    1.292021
 6               2.561429    3.871541    1.372131
 1               2.626119    4.848701    1.853371
 6               3.712869    3.144371    1.092931
35               5.408499    3.854522    1.547771
 6               3.635579    1.885211    0.501791
 1               4.540089    1.300242    0.340051
 6               2.395149    1.351971    0.147131
 6              -1.216831    2.094361   -0.088489
 6              -1.370921    3.430481   -0.492869
 6              -2.628361    3.986760   -0.724959
 1              -2.719711    5.030570   -1.029459
 6              -3.759751    3.192750   -0.576709
35              -5.474851    3.927350   -0.901429
 6              -3.648201    1.852570   -0.212949
 1              -4.537371    1.226120   -0.155159
 6              -2.393321    1.297720    0.044651
 6               4.725790   -1.082888   -0.854649
 6               4.737940   -2.205648    0.012761
 6               5.973880   -2.691268    0.437931
 1               5.988500   -3.567548    1.088801
 6               7.181080   -2.103278    0.067541
 6               7.125640   -0.964038   -0.726499
 1               8.063920   -0.474958   -0.995049
 6               5.928419   -0.413838   -1.199609
 6               6.054529    0.842932   -2.056169
 1               5.102499    1.381112   -2.021549
 6               7.126009    1.809172   -1.550609
 1               7.000009    2.037512   -0.481349
 1               7.045509    2.758432   -2.102139
 1               8.150739    1.436412   -1.705859
 6               6.300389    0.458022   -3.516339
 1               7.246389   -0.098108   -3.622569
 1               6.362599    1.359452   -4.146489
 1               5.479879   -0.166078   -3.894719
 6               3.503680   -2.941389    0.516751
 1               2.638230   -2.281709    0.382201
 6               3.585220   -3.251839    2.011801
 1               4.327430   -4.034188    2.235271
 1               2.609320   -3.615189    2.366831
 1               3.836100   -2.355479    2.597341
 6               3.258600   -4.213339   -0.295989
 1               3.138970   -3.976799   -1.360749
 1               2.344370   -4.719869    0.052461
 1               4.099740   -4.916088   -0.178789
 6               8.504710   -2.666708    0.537501
 1               9.296090   -2.035898    0.097161
 6               8.636770   -2.582228    2.058781
 1               8.510640   -1.548358    2.413701
 1               9.625760   -2.940197    2.385631
 1               7.875650   -3.202208    2.559171
 6               8.716080   -4.095268    0.035401
 1               7.962280   -4.781108    0.454181
 1               9.707910   -4.470557    0.332661
 1               8.642930   -4.148758   -1.061199
 6              -4.659650   -1.326060    0.605531
 6              -5.879580   -0.751790    1.055371
 6              -7.061400   -1.228980    0.482911
 1              -8.005690   -0.807181    0.830341
 6              -7.090250   -2.210770   -0.503939
 6              -5.872270   -2.702140   -0.959669
 1              -5.875340   -3.450640   -1.754969
 6              -4.645300   -2.277230   -0.444089
 6              -3.395180   -2.894170   -1.056219
 1              -2.543680   -2.250320   -0.805909
 6              -3.463070   -2.951510   -2.582699
 1              -4.185500   -3.701930   -2.939969
 1              -2.477110   -3.228260   -2.984959
 1              -3.731910   -1.975660   -3.012449
 6              -3.128520   -4.279570   -0.465969
 1              -3.017940   -4.222500    0.624181
 1              -2.202860   -4.702950   -0.887519
 1              -3.954870   -4.968510   -0.705709
 6              -6.034001    0.328400    2.122611
 1              -5.096361    0.889010    2.184491
 6              -7.132871    1.340790    1.799001
 1              -7.020151    1.758260    0.786891
 1              -7.072911    2.178800    2.510221
 1              -8.146961    0.919929    1.888271
 6              -6.263261   -0.317620    3.490421
 1              -7.194190   -0.908341    3.494591
 1              -6.346141    0.454540    4.271731
 1              -5.425680   -0.977840    3.751961
 6              -8.399800   -2.704541   -1.080029
 1              -8.149880   -3.476331   -1.828429
 6              -9.270910   -3.361501   -0.008869
 1              -8.737010   -4.182601    0.492651
 1             -10.192470   -3.770461   -0.452079
 1              -9.568020   -2.634821    0.764211
 6              -9.149220   -1.583661   -1.801629
 1              -9.438000   -0.782971   -1.102029
 1             -10.070440   -1.966931   -2.268009
 1              -8.528250   -1.129981   -2.588599
16               1.203030   -0.829299    2.563281
15               0.054129    0.011631    3.972501
 6              -0.801171    1.507541    3.441631
 6               1.138609    0.522291    5.334871
 6              -1.145750   -1.143389    4.671511
 1               1.859029    1.257481    4.949031
 1               1.688829   -0.354779    5.703041
 1               0.548279    0.965281    6.151311
 1              -0.056871    2.192181    3.012111
 1              -1.300801    1.968811    4.306421
 1              -1.559061    1.245601    2.693381
 1              -1.766360   -1.533460    3.853851
 1              -1.784390   -0.638540    5.411141
 1              -0.590510   -1.968589    5.139211
 1              -0.487811    4.053311   -0.639169
16              -1.147921   -0.404659   -2.706009
15              -0.027931    0.699051   -3.947209
 6               0.791769    2.101281   -3.164349
 6               1.198049   -0.283629   -4.838129
 1               0.662590   -1.031919   -5.439169
 1               1.836480   -0.789749   -4.101839
 1               1.816009    0.359481   -5.481869
 1               0.032869    2.679961   -2.620039
 1               1.272929    2.720051   -3.936289
 1               1.561579    1.732971   -2.475319
 6              -1.132911    1.410991   -5.198279
 1              -1.869741    2.047960   -4.688609
 1              -1.662541    0.597620   -5.713499
 1              -0.559141    2.005471   -5.925379
212
TripSO2BiBrdim-pbe1pbe-def2svp.log
83               2.029121    1.330948   -0.740815
83              -2.029162   -1.329916   -0.743016
35               8.912112    2.994681    0.985003
35              -0.825942    1.736215    5.957629
35               0.825819   -1.747194    5.954761
35              -8.912392   -2.995646    0.979915
16               4.661438    1.490723   -2.600239
16              -1.189929    1.938426    0.203185
16               1.189848   -1.938960    0.199968
16              -4.661488   -1.486114   -2.602675
 8               5.027521    2.876421   -2.865416
 8               3.434801    0.996533   -3.250291
 8              -1.058927    2.011628   -1.262273
 8              -1.886330    0.675334    0.626181
 8              -5.027742   -2.871320   -2.870179
 8              -3.434781   -0.990999   -3.251896
 8               1.058882   -2.009596   -1.265623
 8               1.886149   -0.676567    0.625166
 7               4.290807    1.312691   -0.994237
 7               2.915254    1.986049    1.160304
 7               0.301164    2.012488    0.771162
 7              -0.301257   -2.014143    0.767790
 7              -2.915352   -1.988320    1.156940
 7              -4.290861   -1.310808   -0.996378
 6               5.025236    1.883999    0.029941
 6               6.408931    2.087658   -0.006620
 1               6.988643    1.731441   -0.855986
 6               7.041029    2.733448    1.047745
 6               6.311060    3.205371    2.138227
 1               6.807445    3.754538    2.939488
 6               4.941283    2.975741    2.191860
 1               4.374093    3.376462    3.031292
 6               4.272893    2.271886    1.175526
 6               2.108381    1.909935    2.292443
 6               0.696513    1.950845    2.099223
 6              -0.164692    1.892026    3.198561
 1              -1.241201    1.933226    3.055387
 6               0.352621    1.753345    4.481769
 6               1.722055    1.615147    4.686563
 1               2.117049    1.439346    5.687420
 6               2.581415    1.686701    3.595163
 1               3.648419    1.542362    3.760492
 6               6.020740    0.381187   -3.005785
 6               5.773254   -1.015466   -2.961927
 6               6.807981   -1.868931   -3.351822
 1               6.630224   -2.945755   -3.338271
 6               8.055194   -1.407836   -3.757069
 6               8.271096   -0.032561   -3.749743
 1               9.249133    0.345560   -4.049018
 6               7.293439    0.894845   -3.382140
 6               4.460928   -1.674298   -2.558465
 1               3.904218   -0.976354   -1.922434
 6               3.600432   -1.976431   -3.787683
 1               3.428365   -1.070585   -4.381566
 1               2.622710   -2.366311   -3.465439
 1               4.088517   -2.732976   -4.423537
 6               4.665981   -2.944017   -1.731859
 1               5.052073   -3.779643   -2.335759
 1               3.699603   -3.269058   -1.324042
 1               5.353173   -2.784906   -0.888600
 6               9.146937   -2.369398   -4.173412
 1               8.720071   -3.385248   -4.110509
 6               9.579013   -2.136054   -5.621321
 1              10.032282   -1.139852   -5.747266
 1               8.723693   -2.203415   -6.310199
 1              10.327860   -2.882542   -5.929017
 6              10.337398   -2.305355   -3.215423
 1              11.100400   -3.050060   -3.491269
 1              10.026818   -2.499485   -2.177798
 1              10.815599   -1.313107   -3.240367
 6               7.685998    2.366860   -3.476371
 1               7.079846    2.937302   -2.766027
 6               7.351350    2.899091   -4.872226
 1               7.605075    3.968127   -4.945165
 1               6.279140    2.792710   -5.084719
 1               7.920644    2.357184   -5.645199
 6               9.148293    2.632221   -3.120901
 1               9.851591    2.268093   -3.886566
 1               9.423754    2.181973   -2.154868
 1               9.305655    3.718036   -3.036170
 6              -2.172376    3.308684    0.801653
 6              -1.818273    4.577595    0.281770
 6              -2.687152    5.641424    0.525136
 1              -2.443226    6.622935    0.110886
 6              -3.861247    5.494818    1.257858
 6              -4.127118    4.247025    1.817186
 1              -5.025239    4.125015    2.425156
 6              -3.311170    3.129270    1.630152
 6              -0.570497    4.876345   -0.537857
 1               0.062333    3.984546   -0.551628
 6              -0.928742    5.201477   -1.987132
 1              -1.476935    4.367924   -2.448412
 1              -0.015083    5.376739   -2.576168
 1              -1.551346    6.107593   -2.056984
 6               0.267877    5.976357    0.115171
 1              -0.252241    6.946736    0.129312
 1               1.205302    6.114730   -0.445472
 1               0.527470    5.714653    1.152121
 6              -4.823378    6.648707    1.432623
 1              -4.363579    7.526542    0.947118
 6              -5.043445    6.993626    2.905283
 1              -5.696170    7.874887    3.002864
 1              -4.091979    7.213694    3.412090
 1              -5.526368    6.163598    3.445057
 6              -6.144664    6.359631    0.717175
 1              -6.658048    5.494997    1.167588
 1              -5.981294    6.131890   -0.347095
 1              -6.822976    7.224388    0.785020
 6              -3.758822    1.851019    2.335022
 1              -2.934456    1.131778    2.337441
 6              -4.911852    1.192465    1.577602
 1              -5.782525    1.864994    1.512588
 1              -5.234652    0.274090    2.090611
 1              -4.615340    0.915945    0.557025
 6              -4.128158    2.101290    3.798256
 1              -3.327503    2.627489    4.339199
 1              -4.285760    1.134788    4.300667
 1              -5.058144    2.679637    3.911265
 6              -0.696620   -1.954857    2.095956
 6               0.164583   -1.898018    3.195400
 1               1.241091   -1.938928    3.052146
 6              -0.352727   -1.761670    4.478858
 6              -1.722160   -1.623861    4.683894
 1              -2.117163   -1.449898    5.685069
 6              -2.581517   -1.693419    3.592363
 1              -3.648513   -1.549414    3.758002
 6              -2.108492   -1.914270    2.289232
 6              -4.273041   -2.274000    1.171635
 6              -5.025345   -1.883877    0.026786
 6              -6.409078   -2.087218   -0.010109
 1              -6.988752   -1.729293   -0.858783
 6              -7.041258   -2.734873    1.043064
 6              -6.311335   -3.208986    2.132623
 1              -6.807784   -3.759586    2.932859
 6              -4.941518   -2.979682    2.186645
 1              -4.374370   -3.382100    3.025293
 6               2.172423   -3.310160    0.796074
 6               1.818551   -4.578200    0.273920
 6               2.687573   -5.642327    0.515482
 1               2.443834   -6.623139    0.099470
 6               3.861560   -5.496848    1.248604
 6               4.127177   -4.250015    1.810192
 1               5.025195   -4.128954    2.418502
 6               3.311088   -3.132056    1.625036
 6               0.570838   -4.875713   -0.546252
 1              -0.062117   -3.983981   -0.558514
 6              -0.267376   -5.976962    0.104896
 1               0.252943   -6.947255    0.117507
 1              -1.204721   -6.114611   -0.456060
 1              -0.527116   -5.716997    1.142246
 6               0.929162   -5.198304   -1.996072
 1               1.477152   -4.363827   -2.455927
 1               0.015548   -5.372792   -2.585408
 1               1.551997   -6.104141   -2.067471
 6               4.823815   -6.650918    1.421469
 1               4.364330   -7.527886    0.934105
 6               6.145325   -6.360250    0.707093
 1               5.982342   -6.130442   -0.356793
 1               6.823744   -7.225036    0.773500
 1               6.658408   -5.496428    1.159404
 6               5.043384   -6.998641    2.893552
 1               5.526020   -6.169588    3.435080
 1               5.696176   -7.880011    2.989678
 1               4.091758   -7.219781    3.399588
 6               3.758432   -1.854988    2.332241
 1               2.933943   -1.135894    2.335842
 6               4.911441   -1.194882    1.576156
 1               5.782245   -1.867141    1.510115
 1               5.233980   -0.277337    2.090823
 1               4.615045   -0.916642    0.556015
 6               4.127644   -2.107806    3.795074
 1               3.327140   -2.635364    4.334913
 1               4.284704   -1.142167    4.299307
 1               5.057874   -2.685943    3.907146
 6              -6.020666   -0.375744   -3.006375
 6              -5.773028    1.020807   -2.960250
 6              -6.807685    1.875018   -3.348717
 1              -6.629815    2.951798   -3.333422
 6              -8.054948    1.414717   -3.754690
 6              -8.270997    0.039452   -3.749601
 1              -9.249083   -0.338069   -4.049481
 6              -7.293436   -0.888655   -3.383532
 6              -4.460581    1.678838   -2.555875
 1              -3.903893    0.979845   -1.920969
 6              -3.600176    1.982746   -3.784727
 1              -3.428293    1.077796   -4.380022
 1              -2.622371    2.372009   -3.461988
 1              -4.088243    2.740329   -4.419359
 6              -4.665323    2.947344   -1.727338
 1              -5.051578    3.783868   -2.329884
 1              -3.698780    3.271740   -1.319398
 1              -5.352196    2.787079   -0.884037
 6              -9.146578    2.377055   -4.169534
 1              -8.719662    3.392772   -4.104830
 6              -9.578400    2.146190   -5.617918
 1              -8.722927    2.214562   -6.306510
 1             -10.327070    2.893302   -5.924533
 1             -10.031787    1.150263   -5.745608
 6             -10.337211    2.311477   -3.211872
 1             -10.815445    1.319290   -3.238504
 1             -11.100144    3.056646   -3.486656
 1             -10.026818    2.503925   -2.173879
 6              -7.686165   -2.360471   -3.480163
 1              -7.080075   -2.932137   -2.770753
 6              -7.351577   -2.890447   -4.876894
 1              -7.920687   -2.347097   -5.648986
 1              -7.605568   -3.959295   -4.951640
 1              -6.279326   -2.783979   -5.089141
 6              -9.148489   -2.626243   -3.125127
 1              -9.423899   -2.177534   -2.158363
 1              -9.305970   -3.712177   -3.042157
 1              -9.851749   -2.260798   -3.890198
107
TripSO2BiBrF-pbe1pbe-def2tzvp.log
83               0.741557   -0.232547   -1.808835
16               3.673663    1.310214   -0.993830
16              -2.618204   -0.491723   -2.036393
 8               3.465296    1.742103   -2.351861
 8               5.033513    1.255569   -0.520349
 8              -2.083520    0.533770   -2.907482
 8              -3.423931   -1.530284   -2.623104
 7               0.961231   -1.742166   -0.233690
 7               2.885793   -0.069638   -0.837707
 7              -1.351246   -1.131562   -1.313857
 6               2.258310   -2.178580    0.005818
 6               2.596990   -3.464025    0.422920
 1               1.815984   -4.199343    0.560744
 6               3.914582   -3.836535    0.642935
 1               4.153678   -4.837950    0.976394
 6               4.911807   -2.910462    0.408863
35               6.723223   -3.391605    0.726995
 6               4.631683   -1.646023   -0.078007
 1               5.425484   -0.949815   -0.303088
 6               3.306212   -1.267011   -0.286201
 6              -0.160420   -2.297121    0.352808
 6              -0.166716   -3.002061    1.558949
 1               0.762141   -3.142103    2.094816
 6              -1.338638   -3.495573    2.113084
 1              -1.314270   -4.033915    3.051755
 6              -2.532190   -3.282438    1.451243
35              -4.149436   -3.961991    2.180813
 6              -2.583492   -2.552415    0.277223
 1              -3.528573   -2.378379   -0.217489
 6              -1.411850   -2.025868   -0.258954
 6               2.802371    2.460872    0.100671
 6               2.820609    2.170654    1.481228
 6               2.202449    3.049548    2.359619
 1               2.207743    2.806983    3.416823
 6               1.592730    4.217298    1.934519
 6               1.590099    4.478763    0.577294
 1               1.102297    5.383022    0.234566
 6               2.161757    3.629486   -0.368817
 6               2.069861    4.070941   -1.821016
 1               2.017935    3.181549   -2.441876
 6               0.832401    4.905838   -2.136521
 1              -0.081516    4.431751   -1.770664
 1               0.744156    5.011999   -3.220519
 1               0.884179    5.916490   -1.721149
 6               3.338144    4.826155   -2.216566
 1               3.446018    5.733237   -1.612882
 1               3.294304    5.119118   -3.269291
 1               4.222809    4.205234   -2.075999
 6               3.462061    0.944898    2.103171
 1               3.983730    0.378534    1.341350
 6               2.404332    0.026456    2.708066
 1               1.884028    0.505155    3.543122
 1               2.871036   -0.889639    3.078893
 1               1.660001   -0.258710    1.961847
 6               4.528441    1.329649    3.125285
 1               5.291727    1.960541    2.665122
 1               5.015954    0.427995    3.504994
 1               4.107996    1.867166    3.979903
 6               0.932475    5.162507    2.908163
 1               0.593869    6.031060    2.331379
 6              -0.295230    4.522891    3.551414
 1              -1.014929    4.206285    2.794259
 1              -0.790209    5.225402    4.228043
 1              -0.015521    3.638027    4.129656
 6               1.910938    5.658924    3.968729
 1               2.267716    4.833741    4.590874
 1               1.429745    6.387471    4.627358
 1               2.783246    6.130608    3.510997
 6              -3.692404    0.303403   -0.813678
 6              -5.051678    0.412747   -1.167096
 6              -5.966844    0.754999   -0.179322
 1              -7.017245    0.801126   -0.445769
 6              -5.585028    1.028264    1.122091
 6              -4.229121    1.055731    1.399644
 1              -3.916380    1.336900    2.397362
 6              -3.257076    0.729321    0.459611
 6              -1.808275    0.981112    0.830774
 1              -1.203467    0.179611    0.421485
 6              -1.519144    0.995297    2.324511
 1              -1.976415    1.847923    2.833775
 1              -0.440568    1.074978    2.474852
 1              -1.860138    0.074567    2.803553
 6              -1.351220    2.285946    0.176215
 1              -1.490552    2.255178   -0.907247
 1              -0.296707    2.475308    0.391779
 1              -1.928589    3.132378    0.561346
 6              -5.601708    0.255797   -2.576469
 1              -4.773263    0.140895   -3.270742
 6              -6.482114   -0.982351   -2.703143
 1              -5.911095   -1.879770   -2.465530
 1              -6.860179   -1.076825   -3.725038
 1              -7.343408   -0.925885   -2.030319
 6              -6.352784    1.517977   -3.001256
 1              -7.259552    1.681461   -2.412644
 1              -6.651869    1.431537   -4.049538
 1              -5.720968    2.403320   -2.899838
 6              -6.601663    1.294463    2.204499
 1              -6.043629    1.560834    3.109572
 6              -7.520129    2.463530    1.861859
 1              -6.946277    3.370758    1.659974
 1              -8.208904    2.667422    2.686579
 1              -8.121415    2.245692    0.975091
 6              -7.406926    0.032213    2.506420
 1              -7.988054   -0.272591    1.631510
 1              -8.104021    0.203161    3.331937
 1              -6.750224   -0.798854    2.772494
 9               1.283348   -1.577358   -3.228371
120
TripSO2BiBrMe3PO-pbe1pbe-def2svp.log
83               0.030810   -0.579880   -0.727881
16               3.126600   -0.570290   -1.957621
16              -2.948200   -1.051671    0.700059
 8               3.497370    0.328491   -3.043261
 8               2.326291   -1.754120   -2.314381
 8              -2.139789   -2.270611    0.498549
 8              -3.176590   -0.611741    2.088419
 7              -0.008410    1.630880   -0.459831
 7               2.173500    0.198220   -0.877301
 7              -2.120970    0.092699   -0.083141
 6               1.199890    2.215180   -0.098121
 6               1.342949    3.432990    0.590509
 1               0.462239    4.027090    0.832109
 6               2.589429    3.910890    0.992639
 1               2.665299    4.863040    1.519869
 6               3.728979    3.160411    0.722249
35               5.428829    3.791511    1.262569
 6               3.630750    1.930341    0.077789
 1               4.519650    1.320581   -0.077511
 6               2.383920    1.450620   -0.333901
 6              -1.244310    2.267159   -0.375321
 6              -1.464851    3.631169   -0.613011
 1              -0.636171    4.257159   -0.945041
 6              -2.725381    4.205399   -0.459121
 1              -2.871431    5.270029   -0.646741
 6              -3.795561    3.403819   -0.072721
35              -5.508631    4.167498    0.164979
 6              -3.634630    2.032189    0.106899
 1              -4.488580    1.407408    0.370369
 6              -2.374830    1.453909   -0.073431
 6               4.613941   -1.138489   -1.095671
 6               4.474791   -2.187859   -0.149471
 6               5.630121   -2.696889    0.441989
 1               5.528461   -3.518349    1.154189
 6               6.900961   -2.200719    0.158449
 6               6.992511   -1.132579   -0.725701
 1               7.980010   -0.716178   -0.932661
 6               5.883100   -0.564349   -1.363971
 6               6.164090    0.604041   -2.303931
 1               5.252400    1.203101   -2.392111
 6               7.260290    1.538992   -1.793151
 1               7.072690    1.865271   -0.758391
 1               7.287430    2.440122   -2.424491
 1               8.265350    1.090342   -1.836351
 6               6.488280    0.079411   -3.704311
 1               7.391940   -0.552018   -3.688701
 1               6.668120    0.917671   -4.395461
 1               5.650700   -0.510209   -4.100221
 6               3.156561   -2.823090    0.269769
 1               2.351411   -2.129870    0.011669
 6               3.057751   -3.030000    1.780969
 1               3.694571   -3.854169    2.138169
 1               2.018791   -3.276340    2.047359
 1               3.346421   -2.120049    2.327159
 6               2.917441   -4.131770   -0.482861
 1               2.915821   -3.957260   -1.566281
 1               1.945191   -4.566130   -0.199941
 1               3.701451   -4.867949   -0.241551
 6               8.135011   -2.785168    0.810949
 1               9.001821   -2.232918    0.409069
 6               8.114611   -2.576818    2.325919
 1               8.011911   -1.511328    2.581109
 1               9.042881   -2.952148    2.784629
 1               7.272631   -3.115268    2.790119
 6               8.315891   -4.259898    0.450579
 1               7.486181   -4.871218    0.840319
 1               9.249581   -4.654778    0.880819
 1               8.352391   -4.403508   -0.639661
 6              -4.584489   -1.322322   -0.017231
 6              -5.501079   -1.999702    0.820089
 6              -6.833479   -2.065842    0.409499
 1              -7.553329   -2.562112    1.064689
 6              -7.269129   -1.534022   -0.800981
 6              -6.310630   -0.987072   -1.651951
 1              -6.635890   -0.630112   -2.629721
 6              -4.958590   -0.883872   -1.312431
 6              -3.972780   -0.425101   -2.377591
 1              -3.284900    0.289699   -1.917231
 6              -4.603330    0.295998   -3.562631
 1              -5.231520   -0.368012   -4.177451
 1              -3.807840    0.682649   -4.217291
 1              -5.213290    1.152998   -3.239091
 6              -3.143779   -1.626651   -2.845931
 1              -2.672139   -2.148391   -1.999651
 1              -2.356909   -1.307321   -3.548761
 1              -3.780289   -2.359811   -3.366941
 6              -5.130869   -2.721432    2.110669
 1              -4.038339   -2.752861    2.193509
 6              -5.669839   -1.986512    3.335939
 1              -5.265170   -0.966442    3.377849
 1              -5.379669   -2.512602    4.259219
 1              -6.770319   -1.929012    3.314789
 6              -5.593109   -4.179842    2.071199
 1              -6.690199   -4.275202    2.071739
 1              -5.219399   -4.712712    2.959459
 1              -5.208099   -4.695072    1.178379
 6              -8.729019   -1.576333   -1.197651
 1              -8.801520   -1.123313   -2.201351
 6              -9.248219   -3.010883   -1.298011
 1              -8.644199   -3.607303   -1.998201
 1             -10.292199   -3.023263   -1.648251
 1              -9.221529   -3.515923   -0.319181
 6              -9.582030   -0.736013   -0.246261
 1              -9.557789   -1.146503    0.776039
 1             -10.633110   -0.720103   -0.574691
 1              -9.221140    0.302297   -0.197401
 8               0.535320   -0.798000    1.449249
15               0.400030   -0.092130    2.818009
 6              -0.712020    1.314349    2.854569
 6               2.016010    0.501030    3.345169
 6              -0.247649   -1.290790    3.989799
 1               2.383360    1.211410    2.587149
 1               2.717140   -0.341920    3.408009
 1               1.949620    1.005260    4.319779
 1              -0.356000    2.094450    2.170059
 1              -0.736560    1.712189    3.879959
 1              -1.718320    0.977429    2.565319
 1              -1.248179   -1.565911    3.620249
 1              -0.325380   -0.867550    5.001269
 1               0.399171   -2.179020    3.998139
120
TripSO2BiBrMe3PS-pbe1pbe-def2svp.log
83               0.088070   -0.894990    0.241259
16               2.735300   -0.488490   -1.610161
16              -3.194950   -1.615090    0.809629
 8               2.511660    0.441080   -2.713511
 8               2.093010   -1.812530   -1.737741
 8              -2.337720   -2.812660    0.694509
 8              -3.925500   -1.457290    2.074499
 7              -0.142830    1.301430    0.498479
 7               2.113230    0.089390   -0.214071
 7              -2.163770   -0.372300    0.630989
 6               1.035620    2.022790    0.659879
 6               1.140640    3.271830    1.293379
 1               0.253120    3.736020    1.723099
 6               2.360220    3.935520    1.399929
 1               2.412720    4.911710    1.884459
 6               3.511350    3.337610    0.893529
35               5.172250    4.236570    1.007959
 6               3.462780    2.065920    0.332569
 1               4.376070    1.569570    0.004329
 6               2.239080    1.401410    0.221689
 6              -1.410930    1.859310    0.440229
 6              -1.693410    3.208780    0.167279
 6              -2.998830    3.687980    0.102109
 1              -3.186350    4.739620   -0.119101
 6              -4.056800    2.807770    0.307509
35              -5.842620    3.431450    0.236479
 6              -3.826130    1.455730    0.533379
 1              -4.666970    0.778060    0.658499
 6              -2.516100    0.965010    0.559609
 6               4.500770   -0.739980   -1.346141
 6               4.886030   -1.764810   -0.444841
 6               6.244380   -2.056640   -0.330911
 1               6.546150   -2.861310    0.343259
 6               7.223560   -1.360090   -1.037151
 6               6.811090   -0.306420   -1.845271
 1               7.573220    0.274130   -2.368711
 6               5.467920    0.048760   -2.017001
 6               5.180010    1.248830   -2.911991
 1               4.202090    1.655010   -2.634161
 6               6.192130    2.380890   -2.736281
 1               6.310110    2.663710   -1.678691
 1               5.836600    3.269830   -3.279351
 1               7.187090    2.137010   -3.141131
 6               5.084040    0.805940   -4.372991
 1               6.036120    0.367870   -4.715441
 1               4.850590    1.665710   -5.020381
 1               4.286230    0.061840   -4.499551
 6               3.932200   -2.576060    0.421889
 1               2.959010   -2.076730    0.417399
 6               4.378920   -2.612510    1.883589
 1               5.305620   -3.189370    2.029239
 1               3.596550   -3.085390    2.496989
 1               4.542700   -1.597080    2.275259
 6               3.733650   -3.977840   -0.151861
 1               3.337950   -3.918360   -1.174761
 1               3.018410   -4.547230    0.463089
 1               4.683260   -4.537090   -0.171081
 6               8.688700   -1.714390   -0.901901
 1               9.246050   -1.030810   -1.565241
 6               9.188330   -1.485480    0.525259
 1               9.011440   -0.448840    0.849049
 1              10.268220   -1.689250    0.598239
 1               8.674990   -2.150390    1.238349
 6               8.964800   -3.143530   -1.369861
 1               8.445750   -3.878880   -0.734341
 1              10.042180   -3.367430   -1.324691
 1               8.624800   -3.298260   -2.404821
 6              -4.348420   -1.504250   -0.569761
 6              -5.744030   -1.460360   -0.336531
 6              -6.547570   -0.969060   -1.367431
 1              -7.622060   -0.888500   -1.188131
 6              -6.038270   -0.569010   -2.601931
 6              -4.680950   -0.772650   -2.837781
 1              -4.276940   -0.540100   -3.826841
 6              -3.813790   -1.251430   -1.854561
 6              -2.373360   -1.523980   -2.261761
 1              -1.860430   -1.956600   -1.393661
 6              -1.632690   -0.263550   -2.712011
 1              -2.051390    0.131080   -3.650941
 1              -0.567830   -0.476910   -2.905981
 1              -1.704100    0.545590   -1.968771
 6              -2.319490   -2.613990   -3.335121
 1              -2.823720   -3.530140   -2.993811
 1              -1.270970   -2.861620   -3.562701
 1              -2.798620   -2.289180   -4.271941
 6              -6.450400   -1.939140    0.927019
 1              -5.726300   -2.490000    1.536009
 6              -6.955610   -0.767240    1.768299
 1              -6.118820   -0.151190    2.124609
 1              -7.499380   -1.135700    2.652329
 1              -7.640960   -0.124030    1.192949
 6              -7.581350   -2.912720    0.586399
 1              -8.420520   -2.423010    0.068009
 1              -7.984490   -3.350360    1.512929
 1              -7.225380   -3.735660   -0.051861
 6              -6.932480    0.050910   -3.652621
 1              -6.295600    0.269730   -4.526911
 6              -8.030310   -0.911310   -4.106701
 1              -7.606890   -1.854450   -4.483771
 1              -8.633950   -0.460610   -4.909891
 1              -8.713350   -1.158270   -3.278191
 6              -7.513770    1.376010   -3.155951
 1              -8.183640    1.217450   -2.295591
 1              -8.099350    1.865940   -3.949591
 1              -6.721900    2.067130   -2.830611
16               1.119050   -1.150100    2.846739
15              -0.469840   -1.204880    4.092019
 6              -1.596650    0.191090    3.904529
 6               0.184380   -1.129820    5.779649
 6              -1.422600   -2.732130    3.965499
 1               0.738400   -0.188950    5.904629
 1               0.872460   -1.972180    5.936419
 1              -0.640500   -1.178950    6.506469
 1              -1.009880    1.118890    3.860469
 1              -2.295600    0.213490    4.753619
 1              -2.167740    0.064800    2.975819
 1              -1.808700   -2.848260    2.941849
 1              -2.270550   -2.701660    4.665779
 1              -0.758220   -3.574880    4.202619
 1              -0.874360    3.898160   -0.033471
106
TripSO2BiBr-pbe1pbe-def2tzvp.log
83               0.043068   -1.105247   -0.196920
16               3.161781   -1.424204   -1.402514
16              -3.001197   -1.614349    1.089790
 8               3.479346   -1.071009   -2.753024
 8               2.504318   -2.689243   -1.179729
 8              -2.315399   -2.829206    0.718708
 8              -3.257447   -1.372173    2.478229
 7               0.033156    1.079992   -0.048440
 7               2.100733   -0.327484   -0.813017
 7              -2.013159   -0.435875    0.538673
 6               1.240961    1.746335   -0.135975
 6               1.484700    3.044284    0.338530
 1               0.706925    3.576833    0.865835
 6               2.718956    3.638603    0.203814
 1               2.893128    4.633199    0.592079
 6               3.742561    2.937729   -0.430029
35               5.422863    3.764586   -0.672173
 6               3.572921    1.639128   -0.843289
 1               4.392575    1.105364   -1.297866
 6               2.342620    0.999905   -0.637090
 6              -1.181540    1.716316    0.128793
 6              -1.438713    3.061941   -0.173556
 1              -0.666771    3.666433   -0.626716
 6              -2.678868    3.621030    0.036748
 1              -2.862791    4.656558   -0.216626
 6              -3.697178    2.831236    0.565467
35              -5.388227    3.601527    0.901133
 6              -3.515380    1.490685    0.803445
 1              -4.336483    0.889216    1.161727
 6              -2.273931    0.899835    0.531872
 6               4.612347   -1.302497   -0.357777
 6               4.431652   -1.437776    1.034918
 6               5.503968   -1.155699    1.869333
 1               5.355999   -1.234459    2.940225
 6               6.742616   -0.776443    1.385586
 6               6.909646   -0.728320    0.011925
 1               7.887138   -0.466060   -0.370392
 6               5.884574   -0.980906   -0.892472
 6               6.232183   -0.951418   -2.371998
 1               5.426890   -0.450765   -2.904372
 6               7.514539   -0.198194   -2.702831
 1               7.514531    0.812772   -2.287667
 1               7.600845   -0.112703   -3.788224
 1               8.411118   -0.716638   -2.351819
 6               6.310359   -2.383416   -2.905878
 1               7.111030   -2.934176   -2.403348
 1               6.521933   -2.375849   -3.977858
 1               5.374999   -2.922228   -2.753523
 6               3.159089   -1.888279    1.730037
 1               2.428562   -2.165291    0.976249
 6               2.569900   -0.778300    2.596979
 1               3.242451   -0.514151    3.416757
 1               1.624674   -1.102116    3.041593
 1               2.388605    0.131310    2.018870
 6               3.403248   -3.158820    2.542680
 1               3.804532   -3.953209    1.910657
 1               2.462612   -3.509164    2.975049
 1               4.103613   -2.991377    3.364245
 6               7.871069   -0.408017    2.314801
 1               8.756229   -0.235638    1.692473
 6               7.553104    0.893815    3.048331
 1               7.339026    1.701905    2.345387
 1               8.393572    1.196752    3.677896
 1               6.677936    0.771899    3.692579
 6               8.199703   -1.528641    3.296373
 1               7.361338   -1.724555    3.970062
 1               9.059760   -1.255736    3.912735
 1               8.433598   -2.458666    2.773977
 6              -4.522452   -1.442881    0.167027
 6              -5.758285   -1.338368    0.841979
 6              -6.842763   -0.861227    0.117624
 1              -7.787971   -0.741888    0.633817
 6              -6.767441   -0.529706   -1.226239
 6              -5.575499   -0.781634   -1.883128
 1              -5.520999   -0.602128   -2.951751
 6              -4.445813   -1.251180   -1.225762
 6              -3.240141   -1.579094   -2.085969
 1              -2.460837   -1.987515   -1.446985
 6              -2.688525   -0.355236   -2.810830
 1              -3.413632    0.044511   -3.523809
 1              -1.789882   -0.620259   -3.374499
 1              -2.437834    0.448862   -2.115590
 6              -3.589142   -2.693261   -3.073091
 1              -3.958288   -3.577103   -2.549457
 1              -2.700471   -2.979125   -3.641547
 1              -4.353951   -2.376635   -3.786172
 6              -6.026005   -1.739488    2.284233
 1              -5.178128   -2.309310    2.652629
 6              -6.185910   -0.513480    3.179055
 1              -5.272551    0.081984    3.197686
 1              -6.405630   -0.819561    4.204887
 1              -7.007268    0.120493    2.832483
 6              -7.247990   -2.652487    2.384590
 1              -8.182364   -2.131154    2.163104
 1              -7.327270   -3.038444    3.403787
 1              -7.166682   -3.503430    1.704692
 6              -7.950436    0.056215   -1.954314
 1              -7.638525    0.225101   -2.991117
 6              -9.134898   -0.906424   -1.972374
 1              -8.860977   -1.865160   -2.417912
 1              -9.962526   -0.484259   -2.547766
 1              -9.499261   -1.100179   -0.960041
 6              -8.344068    1.405181   -1.356854
 1              -8.685868    1.290446   -0.324627
 1              -9.158462    1.855381   -1.929963
 1              -7.500534    2.098599   -1.349662
134
TripSO2BiH2Me3PO-pbe1pbe-def2svp.log
83               0.020862    0.034894   -0.319696
16               3.168056    1.319806   -0.549990
16              -3.034969   -1.362632   -0.229588
 8               3.506771    2.637103    0.013816
 8               2.450942    1.355799   -1.836990
 8              -2.290398   -1.673160   -1.460805
 8              -3.275344   -2.507849    0.665319
 7              -0.008330    0.441121    1.886723
 7               2.200362    0.495907    0.436475
 7              -2.158312   -0.223358    0.497101
 6               1.182030    0.274705    2.572421
 6               1.293601   -0.014328    3.945007
 1               0.391682   -0.070499    4.555706
 6               2.534157   -0.233790    4.545854
 1               2.578393   -0.448343    5.616549
 6               3.700183   -0.184828    3.788137
 6               3.616907    0.070681    2.418240
 1               4.521932    0.072757    1.809367
 6               2.385513    0.305495    1.801847
 6              -1.233006    0.756942    2.452511
 6              -1.404619    1.485052    3.642573
 6              -2.675825    1.784657    4.135392
 1              -2.770233    2.342632    5.070308
 6              -3.809782    1.378826    3.438883
 6              -3.668230    0.694324    2.230599
 1              -4.553492    0.411872    1.659412
 6              -2.404039    0.379479    1.725689
 6               4.691343    0.376808   -0.815368
 6               4.575712   -0.845465   -1.524472
 6               5.745456   -1.529726   -1.853117
 1               5.658233   -2.460810   -2.417777
 6               7.009927   -1.070556   -1.490767
 6               7.079979    0.096313   -0.737800
 1               8.063801    0.447859   -0.420528
 6               5.952980    0.840513   -0.367796
 6               6.198600    2.089128    0.471867
 1               5.280889    2.311770    1.025469
 6               7.308875    1.908348    1.506485
 1               7.157292    1.001186    2.112087
 1               7.313680    2.771641    2.189520
 1               8.313064    1.852372    1.057275
 6               6.475989    3.288295   -0.436369
 1               7.382800    3.123088   -1.041357
 1               6.626221    4.200162    0.163157
 1               5.627801    3.462997   -1.111644
 6               3.264125   -1.479959   -1.963590
 1               2.451934   -0.983688   -1.426657
 6               3.180523   -2.955023   -1.572350
 1               3.859374   -3.588903   -2.164444
 1               2.154505   -3.318653   -1.732271
 1               3.423630   -3.090728   -0.508247
 6               3.028193   -1.270972   -3.458163
 1               3.012626   -0.198376   -3.693636
 1               2.061513   -1.705945   -3.758553
 1               3.817752   -1.754792   -4.056244
 6               8.261397   -1.828801   -1.878032
 1               9.118497   -1.254500   -1.485873
 6               8.296943   -3.214165   -1.231308
 1               8.212079   -3.145862   -0.136285
 1               9.237577   -3.734385   -1.471644
 1               7.467071   -3.842883   -1.592081
 6               8.416916   -1.916285   -3.396497
 1               7.594836   -2.493714   -3.848966
 1               9.360973   -2.416296   -3.664464
 1               8.414523   -0.916820   -3.856622
 6              -4.625998   -0.658783   -0.730942
 6              -5.856618   -1.100814   -0.179989
 6              -7.031503   -0.591004   -0.739128
 1              -7.984879   -0.939008   -0.337958
 6              -7.041316    0.336849   -1.778441
 6              -5.814129    0.799219   -2.240748
 1              -5.801282    1.552367   -3.032734
 6              -4.596034    0.338383   -1.734730
 6              -3.332794    0.957705   -2.314258
 1              -2.494666    0.691827   -1.665679
 6              -3.389260    2.484867   -2.305393
 1              -4.114947    2.887642   -3.029517
 1              -2.396880    2.883916   -2.563613
 1              -3.654333    2.860306   -1.305667
 6              -3.039061    0.402603   -3.706481
 1              -2.925675   -0.689021   -3.663078
 1              -2.104080    0.832084   -4.100669
 1              -3.848675    0.647990   -4.413238
 6              -6.014036   -2.092395    0.967324
 1              -5.095232   -2.070763    1.561971
 6              -7.162272   -1.738075    1.911892
 1              -7.104676   -0.690914    2.247623
 1              -7.111753   -2.380975    2.804080
 1              -8.155510   -1.896012    1.462402
 6              -6.163707   -3.513087    0.420779
 1              -7.067578   -3.600460   -0.204587
 1              -6.247513   -4.238131    1.245920
 1              -5.288668   -3.786909   -0.183516
 6              -8.341586    0.843290   -2.365162
 1              -8.075837    1.558159   -3.163061
 6              -9.144668   -0.289184   -3.005845
 1              -8.554270   -0.813799   -3.771931
 1             -10.058200    0.100262   -3.482185
 1              -9.452658   -1.033612   -2.254203
 6              -9.170083    1.597423   -1.324326
 1              -9.479114    0.931570   -0.502677
 1             -10.084048    2.012317   -1.777847
 1              -8.597871    2.427529   -0.883389
 8               0.541541   -2.132703    0.350976
15               0.257435   -3.185558    1.430820
 6              -0.846712   -2.667291    2.748855
 6               1.809357   -3.668831    2.213803
 6              -0.513976   -4.617692    0.658864
 1               2.253762   -2.764425    2.660291
 1               2.495295   -4.061810    1.450636
 1               1.646510   -4.425471    2.994676
 1              -0.407372   -1.818170    3.285506
 1              -0.993665   -3.508831    3.442041
 1              -1.811802   -2.384458    2.305016
 1              -1.469303   -4.260477    0.242348
 1              -0.700691   -5.423109    1.383372
 1               0.128119   -4.981281   -0.155597
 1              -0.525283    1.820353    4.194622
 8              -0.554103    2.300903   -0.487853
15              -0.110362    3.674370    0.034548
 6              -1.574990    4.682006    0.348808
 6               0.820039    3.625474    1.570172
 1               1.756746    3.075568    1.401002
 1               0.216085    3.124360    2.337984
 1               1.056267    4.652163    1.886600
 1              -2.155240    4.777750   -0.579437
 1              -1.302546    5.679067    0.723749
 1              -2.188724    4.158393    1.097576
 6               0.914898    4.504954   -1.189213
 1               0.353697    4.585795   -2.130858
 1               1.803107    3.874723   -1.347923
 1               1.223067    5.502515   -0.844983
 1              -4.808694    1.603330    3.819936
 1               4.675327   -0.352781    4.250875
134
TripSO2BiH2Me3PS-pbe1pbe-def2svp.log
83               0.033650    0.192420   -0.164161
16               3.236520    1.191361    0.132469
16              -3.097790   -0.853000   -0.758511
 8               3.464080    2.221071    1.151979
 8               2.615280    1.690131   -1.117211
 8              -2.457560   -0.337490   -1.980451
 8              -3.174299   -2.316900   -0.610041
 7              -0.029100   -0.415780    1.962209
 7               2.239390    0.029511    0.623909
 7              -2.204080   -0.249100    0.444379
 6               1.138650   -0.934930    2.507629
 6               1.190320   -1.776650    3.635019
 1               0.271120   -2.015920    4.169389
 6               2.393571   -2.315899    4.088329
 1               2.390391   -2.955719    4.974379
 6               3.581800   -2.047839    3.415599
 6               3.551640   -1.253099    2.270769
 1               4.466480   -1.083309    1.702139
 6               2.358570   -0.689409    1.811309
 6              -1.255490   -0.353790    2.616169
 6              -1.408640   -0.228910    4.005899
 6              -2.670110   -0.228850    4.597639
 1              -2.752860   -0.137720    5.683339
 6              -3.812760   -0.335620    3.809239
 6              -3.692220   -0.378330    2.421229
 1              -4.586560   -0.410630    1.797699
 6              -2.432990   -0.359130    1.811499
 6               4.837720    0.482851   -0.325391
 6               4.906720   -0.281119   -1.516481
 6               6.167910   -0.650909   -1.983681
 1               6.228280   -1.216269   -2.916391
 6               7.343390   -0.331059   -1.306751
 6               7.226130    0.331981   -0.089981
 1               8.136340    0.543771    0.475899
 6               5.998140    0.738331    0.445379
 6               6.036970    1.397051    1.820499
 1               5.028770    1.369261    2.244989
 6               6.947810    0.651041    2.796719
 1               6.700100   -0.420679    2.843119
 1               6.818500    1.068021    3.807349
 1               8.016260    0.741361    2.545089
 6               6.433590    2.868431    1.700039
 1               7.442300    2.974171    1.267369
 1               6.435520    3.349611    2.690829
 1               5.718490    3.406131    1.063129
 6               3.704290   -0.749219   -2.323991
 1               2.805990   -0.601759   -1.714461
 6               3.776651   -2.247249   -2.621881
 1               4.605191   -2.501579   -3.301651
 1               2.841181   -2.575559   -3.098931
 1               3.894801   -2.829179   -1.695801
 6               3.548570    0.070701   -3.603931
 1               3.461260    1.139431   -3.367171
 1               2.644480   -0.240469   -4.151191
 1               4.413310   -0.071519   -4.272881
 6               8.697450   -0.726099   -1.856021
 1               9.453800   -0.350369   -1.145371
 6               8.847921   -2.246039   -1.932441
 1               8.681371   -2.713519   -0.950321
 1               9.856371   -2.522549   -2.278531
 1               8.122291   -2.682819   -2.637211
 6               8.965760   -0.068839   -3.210151
 1               8.247720   -0.415549   -3.970551
 1               9.976870   -0.315269   -3.570761
 1               8.880910    1.026371   -3.146471
 6              -4.789730   -0.197230   -0.713331
 6              -5.911830   -1.050370   -0.918931
 6              -7.179900   -0.472570   -0.830581
 1              -8.050800   -1.111570   -0.975201
 6              -7.387600    0.883040   -0.578891
 6              -6.267590    1.691350   -0.440511
 1              -6.410240    2.761070   -0.274591
 6              -4.963360    1.191210   -0.510991
 6              -3.834390    2.205050   -0.442061
 1              -2.918360    1.690220   -0.134301
 6              -4.070820    3.303720    0.591539
 1              -4.843890    4.025130    0.280659
 1              -3.134060    3.857980    0.749079
 1              -4.362780    2.878750    1.563669
 6              -3.592120    2.779800   -1.839021
 1              -3.318450    1.981310   -2.543601
 1              -2.769770    3.512210   -1.808361
 1              -4.487900    3.296770   -2.220381
 6              -5.831169   -2.517900   -1.323011
 1              -5.075319   -2.990510   -0.686751
 6              -7.128129   -3.299620   -1.142971
 1              -7.524269   -3.215270   -0.119221
 1              -6.935919   -4.365590   -1.338891
 1              -7.917759   -2.985130   -1.844541
 6              -5.343489   -2.622470   -2.772911
 1              -6.083050   -2.181820   -3.461591
 1              -5.199769   -3.677250   -3.056181
 1              -4.387810   -2.101540   -2.921971
 6              -8.785320    1.454569   -0.476171
 1              -8.675560    2.537089   -0.290801
 6              -9.561720    1.284299   -1.782421
 1              -9.022720    1.734679   -2.629451
 1             -10.552330    1.760619   -1.712611
 1              -9.721260    0.219519   -2.016231
 6              -9.544950    0.855719    0.708229
 1              -9.695010   -0.227961    0.577049
 1             -10.538550    1.319789    0.810849
 1              -8.997000    1.005009    1.650709
16               0.635871   -2.489160   -1.049981
15              -0.216659   -3.983250   -0.025631
 6              -1.122209   -3.542930    1.467099
 6               1.083981   -5.129470    0.511259
 6              -1.363489   -4.901980   -1.079741
 1               1.755211   -4.582750    1.190369
 1               1.657771   -5.461030   -0.365231
 1               0.650291   -5.997910    1.030039
 1              -0.443669   -3.034570    2.162979
 1              -1.508269   -4.466640    1.923919
 1              -1.957059   -2.886570    1.191129
 1              -2.168989   -4.200230   -1.344301
 1              -1.773759   -5.771900   -0.545021
 1              -0.835519   -5.224730   -1.987501
 1              -0.521150   -0.116560    4.628809
16              -0.401440    2.873170    0.926559
15               0.283690    4.196710   -0.410311
 6              -0.809470    5.647610   -0.451431
 6               1.920000    4.829071    0.016249
 1               2.607500    3.975921    0.104719
 1               1.855040    5.323771    0.995489
 1               2.267770    5.539991   -0.748181
 1              -1.810390    5.344800   -0.788431
 1              -0.402540    6.412890   -1.129751
 1              -0.888920    6.056300    0.565729
 6               0.373390    3.587570   -2.112311
 1              -0.597600    3.163170   -2.403511
 1               1.156600    2.816440   -2.148481
 1               0.635990    4.416890   -2.786151
 1              -4.804910   -0.355280    4.266019
 1               4.529281   -2.466089    3.763109
106
TripSO2BiHanti-pbe1pbe-def2tzvp.log
83               0.041845   -0.166759   -0.465097
16               3.093982    0.794469   -1.464870
16              -2.954204   -1.606460   -0.125838
 8               3.348625    2.132390   -1.907951
 8               2.448408   -0.104434   -2.391921
 8              -2.250708   -2.010997   -1.320268
 8              -3.197109   -2.589120    0.888726
 7               0.003885    0.967325    1.401511
 7               2.072178    0.847382   -0.196078
 7              -2.009272   -0.438389    0.502387
 6               1.201240    1.457148    1.893988
 6               1.430999    1.827350    3.228653
 1               0.655648    1.675530    3.964933
 6               2.649578    2.331531    3.623086
 1               2.804986    2.600458    4.660991
 6               3.678114    2.487399    2.693969
 1               4.625218    2.919228    2.995402
 6               3.512665    2.051478    1.399706
 1               4.327355    2.130466    0.694489
 6               2.301376    1.474059    0.993235
 6              -1.217829    1.159273    2.024375
 6              -1.496039    2.175372    2.952456
 1              -0.739386    2.911721    3.179440
 6              -2.738498    2.280031    3.535757
 1              -2.930775    3.079441    4.241269
 6              -3.744782    1.370548    3.211023
 1              -4.713697    1.432620    3.692465
 6              -3.530110    0.418783    2.241161
 1              -4.330118   -0.247252    1.951860
 6              -2.290287    0.331256    1.592916
 6               4.605122    0.029747   -0.870319
 6               4.503995   -1.231097   -0.245189
 6               5.642246   -1.775630    0.332289
 1               5.556523   -2.734534    0.830532
 6               6.872560   -1.146098    0.288739
 6               6.953235    0.060706   -0.384825
 1               7.920681    0.541441   -0.448626
 6               5.857844    0.682117   -0.975537
 6               6.116244    1.967559   -1.745027
 1               5.298292    2.656215   -1.547684
 6               7.403729    2.685482   -1.358683
 1               7.473617    2.853608   -0.281046
 1               7.423425    3.660544   -1.850485
 1               8.300071    2.148579   -1.681295
 6               6.113559    1.672698   -3.246662
 1               6.925448    0.984615   -3.500673
 1               6.258316    2.595714   -3.813487
 1               5.172132    1.227266   -3.567995
 6               3.249436   -2.080538   -0.149850
 1               2.470008   -1.615982   -0.744965
 6               2.762410   -2.190244    1.292742
 1               3.493616   -2.708108    1.918687
 1               1.829223   -2.758684    1.338941
 1               2.591718   -1.205750    1.734840
 6               3.464372   -3.458698   -0.772699
 1               3.803835   -3.369730   -1.806366
 1               2.524208   -4.015995   -0.769461
 1               4.199667   -4.050300   -0.222385
 6               8.089351   -1.756441    0.937719
 1               8.927011   -1.073554    0.756842
 6               7.905313   -1.882884    2.447961
 1               7.675117   -0.916452    2.901427
 1               8.812806   -2.274537    2.914365
 1               7.086323   -2.566683    2.686863
 6               8.440165   -3.103990    0.312165
 1               7.642096   -3.832886    0.476717
 1               9.354407   -3.506636    0.755418
 1               8.591915   -3.013336   -0.765444
 6              -4.501390   -0.818714   -0.564623
 6              -5.729267   -1.361486   -0.127387
 6              -6.856574   -0.555973   -0.226405
 1              -7.798958   -0.950872    0.134703
 6              -6.829128    0.719292   -0.769341
 6              -5.634018    1.160135   -1.309463
 1              -5.609944    2.124723   -1.805647
 6              -4.463965    0.414220   -1.242639
 6              -3.256840    0.973314   -1.971195
 1              -2.448959    0.249018   -1.903635
 6              -2.781009    2.296184   -1.378677
 1              -3.538302    3.075846   -1.492768
 1              -1.878705    2.640095   -1.891690
 1              -2.561930    2.206804   -0.312590
 6              -3.558614    1.113383   -3.463337
 1              -3.877841    0.159805   -3.888242
 1              -2.661222    1.440663   -3.994547
 1              -4.343833    1.849393   -3.651591
 6              -5.944901   -2.772227    0.398842
 1              -5.059918   -3.363660    0.184178
 6              -6.146906   -2.774970    1.911434
 1              -5.265823   -2.388814    2.425097
 1              -6.322505   -3.792772    2.268797
 1              -7.011917   -2.165984    2.191209
 6              -7.114317   -3.456257   -0.309126
 1              -8.080934   -3.020521   -0.044744
 1              -7.145281   -4.509398   -0.019204
 1              -7.007005   -3.406228   -1.394904
 6              -8.065300    1.582389   -0.803871
 1              -7.788351    2.521169   -1.296551
 6              -9.182342    0.937602   -1.620104
 1              -8.851915    0.714214   -2.636686
 1             -10.047556    1.602736   -1.678449
 1              -9.513634    0.001283   -1.163337
 6              -8.538156    1.916600    0.608912
 1              -8.838367    1.011766    1.144355
 1              -9.400289    2.587602    0.577955
 1              -7.746994    2.399521    1.186629
107
TripSO2BiHF-pbe1pbe-def2tzvp.log
83               0.102305    1.006922   -0.709527
16               3.434605    1.206717   -1.306240
16              -2.463009   -1.147842   -0.156419
 8               4.253933    2.382083   -1.426686
 8               2.708373    0.808848   -2.492550
 8              -1.846597   -1.418688   -1.439094
 8              -2.294859   -2.137935    0.875576
 7               0.232882    1.368240    1.438568
 7               2.335304    1.374597   -0.162159
 7              -1.894890    0.258439    0.307446
 6               1.475558    1.467389    2.040899
 6               1.704870    1.403063    3.418738
 1               0.869789    1.236830    4.084451
 6               2.981026    1.521311    3.949131
 1               3.114310    1.473138    5.024553
 6               4.068374    1.704909    3.112662
 1               5.066614    1.831302    3.516508
 6               3.877185    1.703273    1.738641
 1               4.724668    1.828727    1.079406
 6               2.609437    1.540789    1.188679
 6              -0.976253    1.489785    2.115161
 6              -1.176355    2.277996    3.250744
 1              -0.355808    2.871586    3.630356
 6              -2.408910    2.330052    3.884151
 6              -3.481687    1.610662    3.383211
 1              -4.446086    1.636528    3.878107
 6              -3.327760    0.885175    2.210831
 1              -4.176878    0.371977    1.776438
 6              -2.100310    0.831332    1.559974
 6               4.478700   -0.191315   -0.811809
 6               3.851074   -1.436262   -0.592209
 6               4.616098   -2.499493   -0.131397
 1               4.117538   -3.444304    0.055128
 6               5.974369   -2.393436    0.100102
 6               6.574413   -1.175397   -0.162295
 1               7.641700   -1.090223    0.000460
 6               5.872826   -0.060211   -0.612609
 6               6.690953    1.185370   -0.915121
 1               6.096816    2.056853   -0.654815
 6               7.996909    1.285338   -0.134715
 1               7.840471    1.145102    0.937922
 1               8.423341    2.280387   -0.285471
 1               8.748155    0.563257   -0.468391
 6               6.964432    1.265513   -2.417330
 1               7.553829    0.403073   -2.745535
 1               7.524854    2.174348   -2.654791
 1               6.033112    1.287320   -2.983073
 6               2.380038   -1.740080   -0.809506
 1               1.926548   -0.884514   -1.297801
 6               1.668654   -1.997778    0.517202
 1               2.066200   -2.892460    1.004939
 1               0.598487   -2.160649    0.360550
 1               1.797259   -1.163980    1.211018
 6               2.174038   -2.900650   -1.780487
 1               2.674799   -2.705726   -2.731365
 1               1.105228   -3.025199   -1.972096
 1               2.552847   -3.845361   -1.380923
 6               6.776763   -3.559506    0.622862
 1               7.817225   -3.223228    0.703541
 6               6.308516   -3.971462    2.016339
 1               6.352624   -3.130075    2.710987
 1               6.929082   -4.781087    2.411390
 1               5.273899   -4.323842    1.990709
 6               6.741552   -4.744386   -0.338664
 1               5.723400   -5.126929   -0.449653
 1               7.367061   -5.562305    0.030540
 1               7.097813   -4.457806   -1.330626
 6              -4.233727   -0.937333   -0.452886
 6              -5.193947   -1.808180    0.107863
 6              -6.536009   -1.466904   -0.020148
 1              -7.275067   -2.117371    0.432779
 6              -6.966305   -0.338227   -0.698419
 6              -6.005860    0.444607   -1.310274
 1              -6.323263    1.313400   -1.877955
 6              -4.645413    0.170263   -1.218345
 6              -3.720450    1.110043   -1.968754
 1              -2.705156    0.736995   -1.888611
 6              -3.755930    2.512747   -1.369590
 1              -4.739842    2.973083   -1.504107
 1              -3.003040    3.145837   -1.842198
 1              -3.531963    2.486193   -0.302311
 6              -4.046580    1.127035   -3.460834
 1              -3.992278    0.121399   -3.884153
 1              -3.324792    1.758538   -3.985413
 1              -5.044214    1.528048   -3.660539
 6              -4.893655   -3.099967    0.851918
 1              -3.898802   -3.431510    0.570313
 6              -4.885788   -2.858397    2.359605
 1              -4.133767   -2.116810    2.629460
 1              -4.655390   -3.784640    2.893997
 1              -5.865691   -2.504995    2.697809
 6              -5.860056   -4.226239    0.490288
 1              -6.864525   -4.071496    0.894453
 1              -5.489612   -5.165522    0.909808
 1              -5.946167   -4.348189   -0.592197
 6              -8.430960    0.015957   -0.783595
 1              -8.504170    0.934967   -1.376624
 6              -9.233367   -1.066915   -1.500184
 1              -8.833115   -1.257345   -2.498400
 1             -10.282065   -0.771775   -1.598953
 1              -9.202180   -2.008317   -0.944834
 6              -9.013226    0.304275    0.597796
 1              -8.970442   -0.585878    1.231442
 1             -10.060210    0.612098    0.522301
 1              -8.455569    1.096665    1.101506
 9              -0.567539    2.919921   -1.027406
 1              -2.525886    2.946216    4.769193
120
TripSO2BiHMe3PO-pbe1pbe-def2svp.log
83              -0.027680    0.131561   -0.385021
16              -2.959120   -1.006700   -1.222411
16               3.251660    1.002601   -0.467791
 8              -2.820540   -2.399100   -1.641551
 8              -2.434520    0.018780   -2.145471
 8               2.580730    1.068641   -1.785651
 8               3.815630    2.269731    0.035759
 7               0.022730   -0.596259    1.699099
 7              -2.101960   -0.736390    0.145329
 7               2.113020    0.460051    0.529369
 6              -0.991860   -1.463839    2.105499
 6              -0.905990   -2.337609    3.201259
 1               0.007540   -2.362479    3.795109
 6              -1.952310   -3.199090    3.520069
 1              -1.853720   -3.866749    4.379199
 6              -3.107030   -3.217610    2.740559
 6              -3.196090   -2.400520    1.617799
 1              -4.086420   -2.436370    0.989719
 6              -2.146460   -1.539400    1.275949
 6               1.021570   -0.110759    2.536989
 6               0.929860   -0.029619    3.937439
 1               0.007280   -0.336449    4.429449
 6               1.990920    0.447471    4.702319
 1               1.889600    0.489741    5.789439
 6               3.170470    0.864631    4.087669
 6               3.262700    0.865021    2.698409
 1               4.158080    1.244021    2.205109
 6               2.190150    0.418431    1.917439
 6              -4.689620   -0.611580   -0.885501
 6              -4.973100    0.699900   -0.432111
 6              -6.304860    1.044540   -0.202141
 1              -6.525680    2.059010    0.137419
 6              -7.353140    0.148360   -0.392771
 6              -7.036400   -1.134780   -0.827451
 1              -7.853290   -1.842190   -0.977501
 6              -5.727750   -1.557670   -1.087171
 6              -5.541780   -2.971610   -1.623771
 1              -4.587070   -3.354000   -1.246031
 6              -6.626310   -3.951450   -1.183381
 1              -6.775840   -3.936610   -0.092581
 1              -6.327430   -4.971820   -1.467481
 1              -7.598990   -3.760430   -1.664451
 6              -5.432710   -2.930230   -3.151131
 1              -6.361820   -2.540440   -3.598621
 1              -5.255920   -3.940930   -3.551061
 1              -4.595640   -2.294570   -3.469301
 6              -3.934810    1.788090   -0.211671
 1              -2.943320    1.333980   -0.196581
 6              -4.092910    2.473540    1.143859
 1              -4.997420    3.099370    1.207769
 1              -3.224720    3.123380    1.325009
 1              -4.129340    1.733990    1.957819
 6              -3.956890    2.777190   -1.375391
 1              -3.771190    2.251210   -2.322341
 1              -3.163271    3.530830   -1.248311
 1              -4.922260    3.304860   -1.445231
 6              -8.788350    0.552330   -0.132301
 1              -9.415870   -0.325050   -0.365711
 6              -9.010190    0.903310    1.339469
 1              -8.718840    0.070670    1.997139
 1             -10.069300    1.137980    1.530019
 1              -8.415690    1.783480    1.632629
 6              -9.225470    1.693020   -1.051891
 1              -8.643090    2.607850   -0.856971
 1             -10.288120    1.935960   -0.894561
 1              -9.086530    1.428480   -2.110881
 6               4.630720   -0.161569   -0.574081
 6               5.809760    0.366251   -1.150521
 6               6.966310   -0.413498   -1.104441
 1               7.886100   -0.001628   -1.526661
 6               6.982540   -1.692438   -0.555231
 6               5.775040   -2.218939   -0.101591
 1               5.769800   -3.244159    0.270399
 6               4.574550   -1.501949   -0.113031
 6               3.290610   -2.239859    0.242749
 1               2.690850   -1.594709    0.889939
 6               3.486060   -3.540099    1.013399
 1               3.967780   -4.325639    0.409519
 1               2.502310   -3.926009    1.320749
 1               4.082760   -3.386589    1.925179
 6               2.485960   -2.488349   -1.038271
 1               2.343860   -1.561059   -1.615031
 1               1.500160   -2.922589   -0.801891
 1               3.011650   -3.196579   -1.699111
 6               5.900410    1.703111   -1.878031
 1               4.889890    2.108801   -1.998961
 6               6.711530    2.719192   -1.077091
 1               6.244510    2.892741   -0.098221
 1               6.758949    3.681112   -1.611691
 1               7.745580    2.371842   -0.918911
 6               6.453380    1.517481   -3.292771
 1               7.504060    1.187462   -3.295971
 1               6.409890    2.473231   -3.838031
 1               5.863520    0.778151   -3.855141
 6               8.258990   -2.503458   -0.491751
 1               8.003010   -3.467488   -0.019381
 6               8.804510   -2.802278   -1.888761
 1               8.054370   -3.314468   -2.509821
 1               9.697930   -3.443578   -1.829891
 1               9.094110   -1.876148   -2.410701
 6               9.309320   -1.821108    0.385249
 1               9.616410   -0.852928   -0.041891
 1              10.211180   -2.447098    0.473119
 1               8.922730   -1.631428    1.397809
 8              -0.571740    2.288341    0.252439
15               0.174909    3.637541    0.365499
 6               1.385589    3.665881    1.690039
 6              -1.023951    4.940731    0.711689
 6               1.007879    4.065181   -1.170551
 1              -1.497281    4.745601    1.684419
 1              -1.799961    4.941561   -0.066271
 1              -0.524681    5.920311    0.738179
 1               0.962830    3.166141    2.574039
 1               1.651999    4.704701    1.933829
 1               2.287200    3.127101    1.362979
 1               1.728770    3.270551   -1.418161
 1               1.543189    5.020101   -1.067511
 1               0.260549    4.138891   -1.973861
 1              -3.935430   -3.884560    2.989759
 1               4.014770    1.215481    4.685319
-1705
TripSO2BiHMe3PS-pbe1pbe-def2svp.log
