30
TT-Py in DMSO
C     -0.525569    1.008018    0.105385
N      0.214786    2.069222    0.261971
C     -0.684869    3.110552    0.334471
C     -1.972876    2.671156    0.226538
N     -1.868634    1.301581    0.077038
C     -2.851271    0.339816   -0.024422
N     -4.145992    0.473992   -0.060348
C     -4.609035   -0.824614   -0.140749
C     -3.585602   -1.730046   -0.151105
N     -2.435946   -0.962643   -0.076300
C     -1.107059   -1.325483   -0.046122
N     -0.609917   -2.529031   -0.033774
C      0.743413   -2.323748    0.015284
C      1.075186   -0.989537    0.022519
N     -0.158156   -0.327151   -0.016032
H     -0.347247    4.129013    0.462616
H     -2.931465    3.163603    0.241615
H     -5.667871   -1.035602   -0.188584
H     -3.544132   -2.805444   -0.206462
H      1.443710   -3.146302    0.019303
C      2.429664   -0.428087   -0.013881
N      3.348314   -1.202969    0.588999
C      4.622782   -0.819815    0.535272
C      5.057036    0.339908   -0.100966
C      4.103412    1.131482   -0.732059
C      2.769634    0.744080   -0.698645
H      5.337929   -1.472382    1.033197
H      6.108653    0.606297   -0.103469
H      4.392987    2.038161   -1.254913
H      2.007165    1.339550   -1.183313
38
1 S0 in DMSO
Re    -1.459210   -0.615304    0.261039
Cl    -2.535046   -1.128653   -1.951969
C     -3.144899   -0.296196    1.122874
O     -4.169007   -0.099839    1.630211
C     -1.580217   -2.472056    0.749245
O     -1.651862   -3.592140    1.037245
C     -0.571628   -0.246538    1.912526
O     -0.054515   -0.058710    2.937996
C      1.569884   -0.352277   -0.593668
N      0.426572   -0.939492   -0.861955
C      0.759491   -2.115460   -1.513117
C      2.111260   -2.251989   -1.579583
N      2.628099   -1.118332   -0.976386
C      3.919090   -0.833211   -0.568297
N      5.020555   -1.476985   -0.807257
C      5.973085   -0.779579   -0.090382
C      5.430593    0.281505    0.578087
N      4.082027    0.241736    0.269757
C      3.059027    1.111557    0.572010
N      3.113323    2.235502    1.224683
C      1.853976    2.754814    1.095608
C      1.015759    1.947886    0.356591
N      1.814762    0.836551    0.050039
H     -0.010387   -2.779306   -1.873917
H      2.752661   -3.023672   -1.972116
H      7.008891   -1.086814   -0.097175
H      5.842309    1.048073    1.213955
H      1.598886    3.710084    1.533060
C     -0.258907    2.350055   -0.249055
N     -1.301554    1.507266   -0.439538
C     -2.417742    2.000678   -1.011549
C     -2.577007    3.326800   -1.375108
C     -1.518354    4.200817   -1.167609
C     -0.348081    3.698516   -0.622829
H     -3.210695    1.282970   -1.182546
H     -3.511884    3.651005   -1.817435
H     -1.588299    5.246973   -1.446701
H      0.519654    4.335417   -0.505026
38
1 S0 in DCM
Re    -1.459304   -0.616239    0.261708
Cl    -2.527715   -1.125528   -1.950389
C     -3.147060   -0.296194    1.119946
O     -4.171749   -0.096835    1.624095
C     -1.581861   -2.473193    0.750197
O     -1.652086   -3.593059    1.037923
C     -0.572814   -0.246735    1.914206
O     -0.054458   -0.058008    2.939153
C      1.569596   -0.352300   -0.594098
N      0.427428   -0.941195   -0.860556
C      0.760203   -2.115251   -1.514150
C      2.112314   -2.249981   -1.583103
N      2.628988   -1.116156   -0.979686
C      3.919672   -0.830964   -0.570107
N      5.021583   -1.473446   -0.809480
C      5.972784   -0.777642   -0.089782
C      5.429276    0.281599    0.580966
N      4.080960    0.242161    0.271111
C      3.057658    1.111854    0.573504
N      3.111973    2.235474    1.226430
C      1.852531    2.754093    1.097661
C      1.014362    1.947686    0.357954
N      1.813646    0.836791    0.050588
H     -0.011021   -2.777686   -1.874927
H      2.754904   -3.020108   -1.976779
H      7.008500   -1.085108   -0.096258
H      5.839123    1.046709    1.219826
H      1.596871    3.708277    1.537125
C     -0.260592    2.350111   -0.247339
N     -1.301348    1.506228   -0.440923
C     -2.416083    1.996859   -1.017289
C     -2.576677    3.323270   -1.380008
C     -1.520980    4.199391   -1.167222
C     -0.351169    3.698977   -0.619477
H     -3.205116    1.275869   -1.193107
H     -3.510388    3.645623   -1.826203
H     -1.592455    5.245818   -1.445262
H      0.515306    4.337222   -0.498753
38
1 S0 in TOL
Re    -1.463629   -0.616299    0.263218
Cl    -2.510709   -1.116829   -1.946754
C     -3.154279   -0.288850    1.115541
O     -4.178759   -0.079492    1.613951
C     -1.599210   -2.473453    0.751141
O     -1.673220   -3.592926    1.035460
C     -0.573887   -0.246847    1.915217
O     -0.045334   -0.055941    2.934890
C      1.567886   -0.355458   -0.588372
N      0.426736   -0.944226   -0.852425
C      0.756332   -2.113038   -1.514914
C      2.108806   -2.247618   -1.588733
N      2.627964   -1.116277   -0.981955
C      3.919039   -0.833889   -0.571469
N      5.020107   -1.475389   -0.815142
C      5.971677   -0.783869   -0.093185
C      5.429738    0.272608    0.583653
N      4.080910    0.235362    0.275460
C      3.058933    1.107042    0.579986
N      3.117630    2.232101    1.229234
C      1.859363    2.752510    1.101003
C      1.017970    1.947684    0.362717
N      1.814028    0.833910    0.057570
H     -0.019684   -2.768523   -1.878897
H      2.752182   -3.015184   -1.986156
H      7.006760   -1.093310   -0.102659
H      5.838405    1.035234    1.226238
H      1.605670    3.706035    1.542881
C     -0.256693    2.350509   -0.243668
N     -1.293704    1.505180   -0.445652
C     -2.403453    1.991753   -1.034045
C     -2.564924    3.319402   -1.393760
C     -1.515227    4.198836   -1.167327
C     -0.347993    3.700430   -0.612382
H     -3.184316    1.264987   -1.224591
H     -3.495061    3.639137   -1.849474
H     -1.588250    5.246224   -1.442349
H      0.516881    4.339674   -0.483972