  4
 COAuH (ZORA scalar)
    C         2.576438   -0.958259    5.827493
    Au        0.789737   -0.292241    5.300390
    H        -0.662471    0.245592    4.856909
    O         3.611221   -1.346573    6.121639

  67
 IPrAuH (ZORA scalar)
  C        -2.952485    4.612255   -0.924732
  C        -2.962920    4.582739    0.472837
  C        -3.022691    5.734551    1.267512
  C        -3.054263    6.965142    0.610400
  C        -3.034723    7.030425   -0.780225
  C        -2.988706    5.866556   -1.538843
  N        -2.943808    3.308759    1.129781
  C        -1.805670    2.681276    1.619749
  C        -2.223314    1.513376    2.174609
  N        -3.599820    1.467191    1.995670
  C        -4.069347    2.572386    1.350305
  C        -4.451264    0.398252    2.428458
  C        -4.584100   -0.719242    1.594251
  C        -5.426493   -1.744248    2.026085
  C        -6.109053   -1.643059    3.235602
  C        -5.965222   -0.513417    4.032343
  C        -5.129087    0.536075    3.643196
  C        -3.914606   -0.762600    0.237812
  C        -4.874441   -0.207007   -0.823923
  C        -5.012805    1.781926    4.492356
  C        -4.546178    1.451281    5.913432
  Au       -6.014272    3.018545    0.832241
  C        -3.143516    5.639032    2.772807
  C        -4.626063    5.667999    3.169979
  C        -2.957434    3.347815   -1.754028
  C        -1.796742    3.322557   -2.752982
  C        -2.349045    6.723452    3.502175
  C        -4.312940    3.184010   -2.451075
  C        -6.341150    2.546479    4.491219
  C        -3.418487   -2.159619   -0.137320
  H        -1.685334    0.716657    2.672792
  H        -0.823395    3.127179    1.526906
  H        -7.537783    3.365867    0.423886
  H        -6.516712   -0.439714    4.969270
  H        -6.766733   -2.451812    3.554880
  H        -5.559985   -2.629538    1.406114
  H        -2.836820   -2.110937   -1.069809
  H        -2.780524   -2.584152    0.652377
  H        -4.257277   -2.849705   -0.312255
  H        -4.254169    2.434599    4.036065
  H        -4.374095   -0.159059   -1.803350
  H        -5.759483   -0.857781   -0.912242
  H        -5.228741    0.799962   -0.553103
  H        -2.989451    5.930934   -2.626590
  H        -3.064635    8.000511   -1.276811
  H        -3.104474    7.885047    1.191216
  H        -2.829044    2.493977   -1.072395
  H        -4.343161    2.237397   -3.011261
  H        -5.129647    3.183859   -1.710635
  H        -4.489774    4.011576   -3.156614
  H        -1.779803    2.360901   -3.287704
  H        -1.900682    4.120080   -3.504231
  H        -0.830904    3.459028   -2.243433
  H        -2.733367    4.665571    3.083083
  H        -2.373658    6.538904    4.586454
  H        -1.299267    6.740813    3.172780
  H        -2.780861    7.720788    3.331132
  H        -4.733302    5.523618    4.256056
  H        -5.073210    6.637999    2.898435
  H        -5.192812    4.881787    2.646537
  H        -4.401399    2.378145    6.488778
  H        -5.291874    0.840622    6.444846
  H        -3.597592    0.893480    5.899958
  H        -6.245006    3.480523    5.064827
  H        -6.641761    2.793266    3.459837
  H        -7.140519    1.940373    4.946628
  H        -3.035983   -0.099960    0.273870

  15
NACAuH (ZORA scalar)
   Au       -0.000158    0.000010    0.018495
   H        -0.028681   -0.000186    1.637008
   C         0.036136    0.000366   -2.068653
   N        -1.083666    0.000155   -2.801638
   N         1.180552    0.000131   -2.762547
   C         2.497061   -0.000325   -2.133049
   H         3.256336   -0.000554   -2.924668
   H         2.626752    0.892664   -1.508680
   H         2.626164   -0.893434   -1.508731
   H         1.165291    0.000238   -3.788470
   C        -2.421166   -0.000342   -2.218047
   H        -3.152577   -0.000320   -3.035478
   H        -2.571844   -0.893586   -1.598779
   H        -2.572281    0.892512   -1.598327
   H        -1.032904    0.000229   -3.826419

  11
NHC_FAuH (ZORA scalar)
   C         4.392219   -1.763600    7.088647
   N         4.829232   -1.677193    5.797327
   C         3.850172   -1.212690    4.944716
   C         2.753376   -0.993676    5.704751
   N         3.099585   -1.331808    6.995900
   Au        5.423682   -2.388304    8.757201
   H         6.231266   -2.877420   10.063614
   H         5.775050   -1.931458    5.514145
   H         2.475970   -1.272680    7.800273
   F         1.541593   -0.546731    5.377844
   F         4.052134   -1.048049    3.638136

   17
NHC_Me2AuH (ZORA scalar)
C         4.389227   -1.762564    7.079979
C         4.808536   -1.669984    5.789660
N         3.732955   -1.195894    5.059719
C         2.641387   -0.985025    5.851187
N         3.070248   -1.344873    7.095744
C         3.744014   -0.945433    3.625805
Au        0.775661   -0.285925    5.296031
C         2.231626   -1.275870    8.283583
H         5.764256   -1.899730    5.337293
H         4.908377   -2.087919    7.971855
H         2.182869   -2.261687    8.763225
H         2.633037   -0.531670    8.983582
H         1.231162   -0.971646    7.954483
H         3.975794   -1.872605    3.086201
H         2.741148   -0.597271    3.352101
H         4.483894   -0.170750    3.386783
H        -0.681376    0.259159    4.863910

  19
NHCs_Me2 satAuH (ZORA scalar)
   N         3.073429   -1.177847    7.018612
   C         4.350351   -1.906641    7.072440
   C         4.815489   -1.816111    5.619774
   N         4.029418   -0.672280    5.129961
   C         2.973499   -0.400977    5.922075
   C         4.151937   -0.227858    3.757762
   Au        1.465116    0.968279    5.525000
   C         2.271192   -1.008809    8.211668
   H         1.942133   -1.988822    8.586325
   H         2.844699   -0.492845    9.000008
   H         1.396942   -0.401587    7.947722
   H         3.902099   -1.042435    3.057289
   H         3.450874    0.602112    3.608166
   H         5.178564    0.114434    3.563190
   H         0.290079    2.035617    5.215984
   H         5.893156   -1.631718    5.518658
   H         4.548252   -2.721116    5.044545
   H         5.042361   -1.387271    7.760190
   H         4.207250   -2.938414    7.419833


  11
NHC_HAuH (ZORA scalar)
   N         4.382864   -1.757948    7.073521
   C         4.821808   -1.668730    5.762624
   C         3.766119   -1.203633    5.046773
   N         2.735527   -1.032192    5.956483
   C         3.088003   -1.368704    7.227010
   Au        1.950447   -1.305047    8.945915
   H         3.663779   -0.985532    3.992598
   H         5.823828   -1.937169    5.457298
   H         1.060463   -1.255252   10.290768
   H         4.941130   -2.076017    7.862568
   H         1.802240   -0.693140    5.734130

  45
p-CF3AuH (ZORA scalar)
   C        -2.016311   -1.899357    2.355582
   C        -0.829069   -1.443927    2.939728
   C        -0.293655   -2.115500    4.043073
   C        -0.942172   -3.232701    4.556525
   C        -2.127852   -3.679140    3.972364
   C        -2.669489   -3.010992    2.876270
   P        -0.010230   -0.001651    2.171189
   C         1.647198    0.003593    2.941757
   C         1.958225    0.788849    4.055981
   C         3.246727    0.773116    4.577290
   C         4.225512   -0.029166    3.990098
   C         3.920851   -0.816774    2.881947
   C         2.634847   -0.794264    2.353605
   Au       -0.013608    0.006553   -0.157842
   C        -0.842378    1.428066    2.948044
   C        -1.679809    1.300962    4.057116
   C        -2.312435    2.424501    4.585283
   C        -2.102946    3.672519    4.006807
   C        -1.262796    3.806708    2.898749
   C        -0.640820    2.687224    2.365521
   H        -0.015721    0.013160   -1.776036
   H         1.199131    1.424167    4.512462
   H         3.494097    1.390840    5.439706
   C         5.611653   -0.005637    4.565950
   H         4.690965   -1.434001    2.422960
   H         2.397985   -1.390020    1.470823
   H        -1.853873    0.323721    4.507749
   H        -2.972932    2.325859    5.444645
   C        -2.785741    4.898282    4.540296
   H        -1.110636    4.785624    2.445650
   H        -0.003687    2.783218    1.485122
   H         0.638091   -1.776958    4.496339
   H        -0.521732   -3.763665    5.409653
   C        -2.788250   -4.903341    4.536993
   H        -3.590263   -3.369168    2.419530
   H        -2.422398   -1.389201    1.480863
   F        -3.566713    4.628054    5.618981
   F        -1.877245    5.844609    4.917873
   F        -3.579759    5.472889    3.591764
   F         6.462152   -0.831563    3.902995
   F         6.142010    1.250512    4.523865
   F         5.607952   -0.386233    5.877280
   F        -3.932250   -5.224962    3.879065
   F        -1.959168   -5.984828    4.472791
   F        -3.106093   -4.730352    5.853573

  6
PF3AuH (ZORA scalar)
    Au       -0.001472    0.000005    0.108542
    H        -0.025512    0.000132    1.723045
    P         0.036812   -0.000031   -2.178176
    F        -1.349937   -0.000003   -2.960321
    F         0.751207    1.213392   -2.921125
    F         0.751205   -1.213397   -2.921226

  6
PH3AuH (ZORA scalar)
    Au        0.000236   -0.000001   -0.040289
    P        -0.000625    0.000010    2.302438
    H         0.002000   -0.000052   -1.652190
    H        -0.618260    1.070310    3.004577
    H        -0.618268   -1.070319    3.004517
    H         1.235606   -0.000015    3.003691

  45
p-MeAuH (ZORA scalar)
   C        -1.979733   -1.930019    2.331301
   C        -0.798882   -1.443672    2.902210
   C        -0.275606   -2.070595    4.036938
   C        -0.931183   -3.164523    4.590844
   C        -2.115526   -3.656751    4.032013
   C        -2.631116   -3.019424    2.899379
   P        -0.000258    0.000052    2.124201
   C         1.649376    0.030274    2.902186
   C         1.930841    0.797287    4.036610
   C         3.206020    0.776519    4.590467
   C         4.224356   -0.003324    4.031830
   C         3.930091   -0.768752    2.899392
   C         2.660899   -0.749431    2.331418
   Au        0.000705    0.000122   -0.207508
   C        -0.851331    1.413468    2.902209
   C        -1.655383    1.273757    4.037308
   C        -2.275342    2.388339    4.591034
   C        -2.110338    3.660004    4.031664
   C        -1.301103    3.787869    2.898674
   C        -0.682959    2.679168    2.330776
   H         0.002060    0.000146   -1.828106
   H         1.155109    1.421342    4.481210
   H         3.417672    1.387364    5.470032
   C         5.601532    0.005321    4.628568
   H         4.713377   -1.375950    2.443124
   H         2.451728   -1.334512    1.434355
   H        -1.807278    0.289992    4.482289
   H        -2.909631    2.266207    5.470991
   C        -2.806870    4.848173    4.628223
   H        -1.167914    4.769666    2.441792
   H        -0.072483    2.790480    1.433154
   H         0.652710   -1.710795    4.481517
   H        -0.508032   -3.653166    5.470465
   C        -2.796611   -4.853744    4.628769
   H        -3.548388   -3.394445    2.442893
   H        -2.381606   -1.456660    1.433959
   H        -3.711282   -5.109021    4.078904
   H        -2.130069   -5.729200    4.607276
   H        -3.068221   -4.667494    5.678678
   H         6.279834   -0.659459    4.078922
   H         6.026587    1.020218    4.606729
   H         5.575997   -0.322667    5.678588
   H        -2.571266    5.767872    4.077970
   H        -3.898240    4.708070    4.607108
   H        -2.509525    4.990785    5.677993

  15
PMe3AuH (ZORA scalar)
   P        -0.000506    0.000052    2.239606
   Au        0.000313   -0.000025   -0.096638
   H         0.001483   -0.000130   -1.718840
   C        -0.828154    1.433722    3.039988
   C        -0.828188   -1.433575    3.040006
   C         1.655044    0.000076    3.039775
   H        -0.784013   -1.357455    4.137635
   H        -1.878719   -1.471438    2.716100
   H        -0.335898   -2.362276    2.715774
   H         1.567385    0.000219    4.137432
   H         2.213016   -0.890744    2.715625
   H         2.213079    0.890776    2.715403
   H        -0.783630    1.357832    4.137617
   H        -0.336090    2.362417    2.715407
   H        -1.878789    1.471382    2.716394

  48
p-OMeAuH (ZORA scalar)
 C        -1.973118   -1.936741    2.282256
 C        -0.816212   -1.430235    2.880292
 C        -0.334652   -2.032829    4.050665
 C        -1.003030   -3.107643    4.613067
 C        -2.166204   -3.605094    4.011364
 C        -2.654457   -3.014283    2.841713
 P         0.000010    0.000497    2.107381
 C         1.647242    0.008503    2.880171
 C         1.929325    0.727961    4.049608
 C         3.194254    0.685355    4.612118
 C         4.205470   -0.075757    4.011582
 C         3.936916   -0.795088    2.842843
 C         2.663256   -0.742449    2.283179
 Au        0.000400    0.000833   -0.226627
 C        -0.830890    1.422815    2.880091
 C        -1.593847    1.307253    4.050268
 C        -2.190920    2.423543    4.612083
 C        -2.040147    3.679461    4.010042
 C        -1.283784    3.806717    2.840748
 C        -0.690865    2.677850    2.281876
 H         0.000975    0.001223   -1.847745
 H         1.154233    1.336060    4.516624
 H         3.429593    1.246458    5.516162
 O         5.418098   -0.041353    4.636013
 H         4.707553   -1.384719    2.352804
 H         2.458753   -1.290257    1.361966
 H        -1.731090    0.332136    4.518222
 H        -2.793797    2.346664    5.516598
 O        -2.677687    4.711907    4.633875
 H        -1.160417    4.768651    2.349682
 H        -0.115085    2.774644    1.360098
 H         0.578392   -1.663927    4.518557
 H        -0.635129   -3.590830    5.517883
 O        -2.741749   -4.672959    4.635847
 H        -3.549267   -3.388532    2.350860
 H        -2.344850   -1.486880    1.360307
 C         6.484030   -0.767134    4.011904
 H         7.361527   -0.600792    4.643806
 H         6.253780   -1.841693    3.969959
 H         6.675260   -0.382695    2.999351
C        -3.901317   -5.235875    4.010551
 H        -4.195285   -6.079048    4.642702
 H        -4.718138   -4.500794    3.966901
 H        -3.661883   -5.594025    2.998610
 C        -2.585745    5.997304    4.007946
 H        -3.169541    6.673536    4.639501
 H        -1.540874    6.337609    3.964524
 H        -3.015214    5.968291    2.995850

  18
P(OMe)3AuH (ZORA scalar)
   P        -0.000192   -0.000045    2.283142
   Au        0.000274    0.000041   -0.047303
   H         0.000697    0.000330   -1.670794
   O        -0.952446    1.091198    3.025028
   O        -0.469300   -1.370265    3.025062
   O         1.420879    0.278916    3.025284
   C         2.227338    1.360965    2.487261
   H         3.258016    1.155560    2.793856
   H         2.161302    1.385671    1.389811
   H         1.886196    2.315319    2.907607
   C         0.064966   -2.609626    2.487267
   H        -0.628153   -3.399644    2.793767
   H         0.119610   -2.564872    1.389825
   H         1.061979   -2.791100    2.907847
   C        -2.292770    1.248366    2.487024
   H        -2.630376    2.243606    2.793634
   H        -2.281155    1.178844    1.389573
   H        -2.948585    0.475652    2.907361

  36
PPh3AuH (ZORA scalar)
   Au        0.000999   -0.000204   -0.204092
   P        -0.000838   -0.000051    2.126240
   H         0.003522   -0.000319   -1.824782
   C        -0.858810    1.411372    2.905621
   C        -0.794098   -1.448885    2.905534
   C         1.650556    0.037601    2.905492
   C         1.926358    0.811475    4.035981
   C         3.203211    0.792430    4.594373
   C         4.202485    0.002487    4.030026
   C         3.929154   -0.767782    2.899328
   C         2.659490   -0.746285    2.331463
   H         1.147691    1.435477    4.475553
   H         3.417051    1.402881    5.471697
   H         5.201978   -0.005311    4.465678
   H         4.713034   -1.376871    2.449221
   H         2.445141   -1.331594    1.435630
   C        -1.665664    1.263703    4.037067
   C        -2.286639    2.379279    4.596001
   C        -2.102675    3.639475    4.031090
   C        -1.300382    3.787459    2.899308
   C        -0.684984    2.676910    2.331024
   H        -1.816131    0.277549    4.477267
   H        -2.921012    2.259600    5.474249
   H        -2.594950    4.509162    4.467145
   H        -1.165167    4.770735    2.448819
   H        -0.071743    2.783651    1.434588
   C        -0.262231   -2.074573    4.036288
   C        -0.917565   -3.170590    4.594743
   C        -2.101235   -3.640931    4.030162
   C        -2.631139   -3.019278    2.899133
   C        -1.977304   -1.930708    2.331230
   H         0.667242   -1.712081    4.476280
   H        -0.496291   -3.660755    5.472434
   H        -2.608078   -4.502350    4.465922
   H        -3.550519   -3.393503    2.448854
   H        -2.376824   -1.452425    1.435309

   2
  O2 (ZORA scalar)
O         0.000000    0.000000    0.007594
O         0.000000    0.000000    1.242406




  4
COAuH (ZORA SOC)
    C         2.569798   -0.955889    5.825126
    Au        0.790681   -0.292533    5.300595
    H        -0.663473    0.247918    4.864159
    O         3.604982   -1.344134    6.120263

  67
IPrAuH (ZORA SOC)
  C        -2.957461    4.608428   -0.923822
  C        -2.963263    4.582865    0.473500
  C        -3.015847    5.737659    1.264020
  C        -3.043862    6.966011    0.603445
  C        -3.029201    7.026738   -0.787148
  C        -2.991281    5.860642   -1.541745
  N        -2.944260    3.311506    1.134974
  C        -1.806813    2.686066    1.628818
  C        -2.224325    1.519215    2.185498
  N        -3.600168    1.470253    2.002774
  C        -4.068858    2.573720    1.354473
  C        -4.450398    0.398953    2.431321
  C        -4.584182   -0.714888    1.592855
  C        -5.424201   -1.742709    2.021546
  C        -6.104145   -1.647921    3.232542
  C        -5.960346   -0.521794    4.033558
  C        -5.126300    0.530054    3.647386
  C        -3.920595   -0.749224    0.233992
  C        -4.888345   -0.190085   -0.818515
  C        -5.012360    1.773991    4.498497
  C        -4.566338    1.439903    5.925151
  Au       -6.010221    3.017416    0.831792
  C        -3.136916    5.644639    2.768939
  C        -4.621128    5.651729    3.161154
  C        -2.968285    3.342292   -1.749398
  C        -1.807511    3.311266   -2.747876
  C        -2.363483    6.744425    3.497088
  C        -4.324112    3.184835   -2.446775
  C        -6.337560    2.543603    4.480769
  C        -3.424795   -2.143408   -0.150897
  H        -1.686846    0.724458    2.686856
  H        -0.824960    3.132528    1.536620
  H        -7.532510    3.364631    0.422099
  H        -6.509937   -0.452817    4.971954
  H        -6.760126   -2.459104    3.549771
  H        -5.557799   -2.625205    1.397651
  H        -2.849530   -2.089149   -1.087019
  H        -2.780896   -2.570033    0.632447
  H        -4.263289   -2.834380   -0.323700
  H        -4.244995    2.422521    4.052177
  H        -4.393621   -0.133388   -1.800213
  H        -5.771422   -0.843125   -0.905885
  H        -5.244319    0.813540   -0.538206
  H        -2.995342    5.921247   -2.629721
  H        -3.055855    7.995515   -1.286874
  H        -3.087565    7.887892    1.181472
  H        -2.844003    2.489730   -1.066471
  H        -4.358105    2.238835   -3.007612
  H        -5.139897    3.187366   -1.705475
  H        -4.498106    4.013650   -3.151247
  H        -1.796900    2.350430   -3.284121
  H        -1.905562    4.110792   -3.497684
  H        -0.841549    3.440554   -2.237421
  H        -2.711550    4.679449    3.083099
  H        -2.386522    6.560974    4.581528
  H        -1.313927    6.780051    3.169357
  H        -2.813325    7.733481    3.324543
  H        -4.729895    5.504654    4.246624
  H        -5.080675    6.615161    2.888196
  H        -5.175085    4.858642    2.634971
  H        -4.421228    2.365836    6.501765
  H        -5.323492    0.836044    6.447801
  H        -3.622662    0.874355    5.923424
  H        -6.244735    3.477647    5.054836
  H        -6.624147    2.790475    3.445459
  H        -7.144660    1.940492    4.926069
  H        -3.043353   -0.085606    0.269355

  15
NACAuH (ZORA SOC)
   Au       -0.000094   -0.000004    0.016251
   H        -0.028010    0.000291    1.632113
   C         0.035977   -0.000324   -2.066390
   N        -1.084250   -0.000046   -2.798177
   N         1.180902   -0.000127   -2.758907
   C         2.494053    0.000236   -2.122948
   H         3.258212    0.000238   -2.910007
   H         2.618302    0.893488   -1.497910
   H         2.618615   -0.892755   -1.497606
   H         1.166690   -0.000081   -3.784926
   C        -2.418655    0.000191   -2.208130
   H        -3.155066    0.000660   -3.021209
   H        -2.564947   -0.893067   -1.587890
   H        -2.564386    0.893176   -1.587370
   H        -1.034486   -0.000006   -3.823086

  11
NHC_FAuH (ZORA SOC)
   C         4.394298   -1.764852    7.092053
   N         4.832014   -1.678750    5.801239
   C         3.852990   -1.214296    4.948946
   C         2.755908   -0.995221    5.709168
   N         3.101828   -1.333250    7.000164
   Au        5.422383   -2.387530    8.755097
   H         6.229548   -2.876405   10.060782
   H         5.778706   -1.933751    5.520616
   H         2.480071   -1.275050    7.806395
   F         1.544310   -0.548175    5.381435
   F         4.054195   -1.049371    3.642210

17
NHC_Me2AuH (ZORA SOC)
   C         4.387319   -1.763897    7.078987
   C         4.806629   -1.670429    5.789223
   N         3.731860   -1.195163    5.060252
   C         2.641510   -0.984067    5.851491
   N         3.069932   -1.343511    7.095226
   C         3.743712   -0.944000    3.627541
   Au        0.775934   -0.286253    5.296030
   C         2.232940   -1.274288    8.282966
   H         5.762611   -1.899527    5.336680
   H         4.906601   -2.089392    7.970998
   H         2.174413   -2.262758    8.756027
   H         2.640745   -0.537378    8.986904
   H         1.234967   -0.959083    7.955980
   H         3.970804   -1.871875    3.087216
   H         2.742063   -0.591525    3.354233
   H         4.485955   -0.171474    3.388984
   H        -0.680897    0.257764    4.862416

  19
NHC_Me2 satAuH (ZORA SOC)
   N         3.070039   -1.176835    7.017319
   C         4.347015   -1.904659    7.071655
   C         4.812626   -1.812863    5.618479
   N         4.027528   -0.669084    5.130108
   C         2.971323   -0.399057    5.921665
   C         4.148943   -0.225997    3.758156
   Au        1.466415    0.967077    5.525333
   C         2.269699   -1.005334    8.210408
   H         1.940423   -1.984477    8.587375
   H         2.843009   -0.486379    8.996691
   H         1.395053   -0.398924    7.944690
   H         3.899261   -1.041199    3.058631
   H         3.446246    0.602928    3.608512
   H         5.174761    0.118684    3.562989
   H         0.292234    2.033392    5.216113
   H         5.890511   -1.628399    5.518774
   H         4.545275   -2.717133    5.042757
   H         5.039069   -1.385830    7.759007
   H         4.203134   -2.937009    7.417165

11
NHC_HAuH (ZORA SOC)
   N         4.379624   -1.757857    7.078937
   C         4.817992   -1.668528    5.768476
   C         3.762248   -1.203403    5.052570
   N         2.731801   -1.031882    5.961540
   C         3.084810   -1.368522    7.231805
   Au        1.951665   -1.305122    8.944075
   H         3.662345   -0.985989    3.997850
   H         5.819592   -1.936399    5.460696
   H         1.061873   -1.255331   10.288586
   H         4.937594   -2.075941    7.868601
   H         1.798070   -0.692772    5.739665

  45
p-CF3AuH (ZORA SOC)
   C        -2.030213   -1.887600    2.372275
   C        -0.843057   -1.440919    2.962406
   C        -0.305794   -2.127060    4.055469
   C        -0.952403   -3.252927    4.551294
   C        -2.136585   -3.692647    3.959810
   C        -2.681084   -3.008226    2.875447
   P        -0.013101   -0.002331    2.199105
   C         1.646788   -0.008091    2.964196
   C         1.968848    0.784569    4.069707
   C         3.262899    0.771796    4.576456
   C         4.234918   -0.033634    3.983118
   C         3.918329   -0.829921    2.884763
   C         2.626749   -0.810876    2.370824
   Au       -0.017143    0.005869   -0.128987
   C        -0.834989    1.436639    2.969383
   C        -1.687207    1.318629    4.067548
   C        -2.322323    2.448230    4.579647
   C        -2.100667    3.690956    3.995089
   C        -1.244248    3.815553    2.898654
   C        -0.619234    2.690880    2.381857
   H        -0.020100    0.012997   -1.745780
   H         1.215424    1.425139    4.527520
   H         3.521154    1.395566    5.431672
   C         5.629482    0.000132    4.539196
   H         4.684314   -1.449104    2.421340
   H         2.379927   -1.411319    1.493942
   H        -1.872890    0.344579    4.519689
   H        -2.995279    2.358952    5.430465
   C        -2.790702    4.922758    4.506301
   H        -1.083138    4.791459    2.441500
   H         0.029903    2.777878    1.509281
   H         0.627281   -1.795671    4.510551
   H        -0.531213   -3.797536    5.395794
   C        -2.789839   -4.931806    4.501017
   H        -3.601176   -3.361995    2.413741
   H        -2.436187   -1.365252    1.504689
   F        -3.585064    4.664492    5.578097
   F        -1.887427    5.873919    4.884120
   F        -3.573129    5.485292    3.541165
   F         6.472975   -0.830591    3.873258
   F         6.155020    1.257273    4.474895
   F         5.645726   -0.365682    5.854558
   F        -3.934834   -5.244514    3.840490
   F        -1.956081   -6.007659    4.410010
   F        -3.103364   -4.788474    5.822111

  6
PF3AuH (ZORA SOC)
    Au       -0.001516    0.000004    0.106768
    H        -0.026995    0.000365    1.719179
    P         0.037241   -0.000040   -2.174465
    F        -1.349973    0.000009   -2.955124
    F         0.751138    1.213258   -2.917443
    F         0.751150   -1.213263   -2.917557

  6
PH3AuH (ZORA SOC)
    Au        0.000239   -0.000001   -0.039399
    P        -0.000596    0.000013    2.297461
    H         0.001247   -0.000032   -1.650718
    H        -0.619467    1.071987    2.996854
    H        -0.619462   -1.072030    2.996761
    H         1.237283   -0.000043    2.996694

  45
p-MeAuH (ZORA SOC)
   C        -1.981448   -1.925208    2.332185
   C        -0.800553   -1.443157    2.904136
   C        -0.273622   -2.074766    4.033878
   C        -0.929074   -3.170236    4.583712
   C        -2.115226   -3.657424    4.025570
   C        -2.632200   -3.016536    2.896169
   P        -0.000143   -0.000137    2.129157
   C         1.649693    0.028164    2.904267
   C         1.933345    0.800687    4.033712
   C         3.209860    0.781010    4.583367
   C         4.224781   -0.002839    4.025382
   C         3.928057   -0.771533    2.896394
   C         2.657503   -0.753800    2.332540
   Au        0.000605    0.000295   -0.202473
   C        -0.849755    1.414485    2.904084
   C        -1.659915    1.274034    4.034050
   C        -2.281292    2.389345    4.583552
   C        -2.110886    3.660021    4.024811
   C        -1.297602    3.787220    2.895243
   C        -0.677440    2.678045    2.331605
   H         0.001564    0.000744   -1.821463
   H         1.159454    1.427752    4.475968
   H         3.424885    1.393087    5.461404
   C         5.602909    0.007666    4.617921
   H         4.709242   -1.382994    2.441898
   H         2.443855   -1.343160    1.439158
   H        -1.815194    0.290455    4.476963
   H        -2.918214    2.269670    5.462087
   C        -2.809271    4.848219    4.617168
   H        -1.159384    4.769318    2.440182
   H        -0.060765    2.787537    1.437824
   H         0.656142   -1.717807    4.476408
   H        -0.506850   -3.662094    5.462132
   C        -2.795448   -4.855870    4.618420
   H        -3.552242   -3.387442    2.441580
   H        -2.384862   -1.445698    1.438628
   H        -3.715354   -5.103348    4.073412
   H        -2.131955   -5.732934    4.582654
   H        -3.058300   -4.676424    5.671446
   H         6.277084   -0.665533    4.073130
   H         6.030678    1.020795    4.581491
   H         5.579185   -0.309113    5.671127
   H        -2.564171    5.768502    4.071724
   H        -3.900503    4.711530    4.581510
   H        -2.522462    4.986768    5.670115

  15
PMe3AuH (ZORA SOC)
   P        -0.000443    0.000044    2.239666
   Au        0.000304   -0.000023   -0.096359
   H         0.001249   -0.000118   -1.717493
   C        -0.828451    1.434257    3.038692
   C        -0.828473   -1.434111    3.038750
   C         1.655646    0.000067    3.038671
   H        -0.784373   -1.357997    4.136363
   H        -1.878703   -1.471343    2.714242
   H        -0.335786   -2.362273    2.714020
   H         1.567856    0.000235    4.136296
   H         2.212962   -0.890833    2.714067
   H         2.213049    0.890819    2.713806
   H        -0.784007    1.358408    4.136307
   H        -0.335987    2.362402    2.713584
   H        -1.878782    1.471277    2.714484

48
p-OMeAuH (ZORA SOC)
   C        -1.972884   -1.935626    2.285190
   C        -0.807603   -1.432869    2.868237
   C        -0.315196   -2.031795    4.035580
   C        -0.982680   -3.099857    4.610480
   C        -2.155561   -3.592896    4.025552
   C        -2.653281   -3.006169    2.857980
   P         0.000311    0.000048    2.091691
   C         1.645099    0.016752    2.868512
   C         1.918066    0.743949    4.034921
   C         3.177051    0.700582    4.609342
   C         4.190221   -0.069323    4.024875
   C         3.930416   -0.795118    2.858275
   C         2.662907   -0.741706    2.285917
   Au        0.000999    0.000483   -0.242074
   C        -0.837085    1.415747    2.868596
   C        -1.602537    1.288070    4.035513
   C        -2.195405    2.399552    4.609906
   C        -2.037068    3.661917    4.024889
   C        -1.279331    3.800325    2.857883
   C        -0.690798    2.676417    2.285587
   H         0.001714    0.000843   -1.861835
   H         1.140792    1.357563    4.490018
   H         3.406300    1.267030    5.511764
   O         5.395952   -0.037270    4.662136
   H         4.703209   -1.391277    2.379539
   H         2.464066   -1.295688    1.366957
   H        -1.744168    0.308084    4.490883
   H        -2.800074    2.314448    5.512634
   O        -2.668618    4.689508    4.662145
   H        -1.150811    4.767663    2.378774
   H        -0.112285    2.781533    1.366239
   H         0.604510   -1.665054    4.491033
   H        -0.607443   -3.580776    5.513643
   O        -2.731179   -4.652428    4.663494
   H        -3.555605   -3.377802    2.378910
   H        -2.352536   -1.487212    1.365560
   C         6.461158   -0.777944    4.055068
   H         7.333922   -0.615563    4.694783
   H         6.220770   -1.850510    4.019251
   H         6.667050   -0.403214    3.041844
   C        -3.904368   -5.205675    4.055771
   H        -4.200568   -6.042041    4.696145
   H        -4.713258   -4.461533    4.018165
   H        -3.681512   -5.572462    3.043229
   C        -2.562280    5.982164    4.054262
   H        -3.139994    6.656223    4.693957
   H        -1.513782    6.311971    4.017593
   H        -2.990386    5.971801    3.041320

  18
P(OMe)3AuH (ZORA SOC)
   P        -0.000158   -0.000157    2.283909
   Au        0.000200    0.000080   -0.044503
   H         0.000600    0.000458   -1.666339
   O        -0.951535    1.092965    3.023610
   O        -0.471309   -1.370498    3.023753
   O         1.422025    0.277022    3.024032
   C         2.223382    1.358852    2.476602
   H         3.254506    1.163837    2.787758
   H         2.158824    1.370769    1.378867
   H         1.874859    2.315738    2.884662
   C         0.065787   -2.605200    2.476727
   H        -0.618474   -3.400963    2.787543
   H         0.108997   -2.555314    1.379012
   H         1.068588   -2.781312    2.885368
   C        -2.288825    1.246127    2.475509
   H        -2.635715    2.236511    2.786745
   H        -2.266252    1.184573    1.377765
   H        -2.943446    0.465706    2.882968

  36
PPh3AuH (ZORA SOC)
   Au       -0.000095   -0.000460   -0.200399
   P        -0.001689    0.000097    2.126727
   H         0.001204   -0.001100   -1.818907
   C        -0.858805    1.412468    2.904450
   C        -0.795173   -1.449452    2.903609
   C         1.649867    0.037671    2.904863
   C         1.925476    0.809831    4.036312
   C         3.202866    0.790356    4.592697
   C         4.202201    0.003129    4.025125
   C         3.928555   -0.764760    2.893109
   C         2.658214   -0.743854    2.327533
   H         1.147335    1.433526    4.476352
   H         3.417779    1.399215    5.471275
   H         5.202619   -0.004063    4.459123
   H         4.712993   -1.371499    2.440140
   H         2.442335   -1.326877    1.430529
   C        -1.661006    1.266807    4.039158
   C        -2.278106    2.384185    4.598039
   C        -2.095541    3.642842    4.029687
   C        -1.298604    3.787924    2.893974
   C        -0.686326    2.675938    2.325900
   H        -1.812304    0.281371    4.479817
   H        -2.909314    2.267387    5.479367
   H        -2.585454    4.513985    4.465969
   H        -1.165382    4.770286    2.440198
   H        -0.076926    2.779079    1.426373
   C        -0.273127   -2.064253    4.044589
   C        -0.928203   -3.161405    4.600216
   C        -2.100126   -3.644049    4.022062
   C        -2.619111   -3.033474    2.880164
   C        -1.966303   -1.943007    2.315482
   H         0.649166   -1.694144    4.492434
   H        -0.515386   -3.643982    5.486506
   H        -2.606184   -4.507238    4.455718
   H        -3.528814   -3.418475    2.418707
   H        -2.355722   -1.472670    1.410893

   2
O2 (ZORA SOC)
O         0.000000    0.000000    0.007287
O         0.000000    0.000000    1.242713

  6
CO MECP (OPT ZORA scalar)
C        1.0251210     -0.5848785      2.9818623
O       -0.0223456     -0.1228614      3.1061364
Au       2.3292517     -2.0356343      2.6245788
O        4.5777157     -1.6347785      2.6910724
O        4.2363844     -2.9126737      2.3972943
H        1.2735090     -3.2274773      2.3584341

   69
  IPr MECP (OPT ZORA scalar)
    C    -3.0082233      4.6314585     -0.9322436
    C    -3.0454607      4.6020373      0.4669129
    C    -3.1805610      5.7485885      1.2590885
    C    -3.2910698      6.9723267      0.5966275
    C    -3.2636677      7.0361083     -0.7926438
    C    -3.1259990      5.8779669     -1.5499707
    N    -2.8729989      3.3391161      1.1207660
    C    -3.8559276      2.3825245      1.3311871
    C    -3.2493004      1.3332742      1.9480648
    N    -1.9155552      1.6831802      2.1003092
    C    -1.6629362      2.9275473      1.6007810
    C    -0.8979116      0.8796374      2.7095328
    C    -0.6816353      1.0142345      4.0852063
    C     0.3248107      0.2312243      4.6542631
    C     1.0819844     -0.6332186      3.8712127
    C     0.8578023     -0.7241475      2.5013111
    C    -0.1360308      0.0400802      1.8877904
    C    -1.4758214      1.9831853      4.9316005
    C    -2.2731074      1.2428885      6.0111877
    C    -0.3672279     -0.0437061      0.3956431
    C     0.9249251      0.2144869     -0.3836412
   Au     0.1386915      3.8369758      1.4258190
    C    -3.2548475      5.6725162      2.7676177
    C    -2.3242045      6.6788698      3.4453783
    C    -2.7941646      3.3793630     -1.7542685
    C    -3.8757114      3.2180947     -2.8270085
    C    -4.7087378      5.8606956      3.2223016
    C    -1.3887848      3.3805707     -2.3674681
    C    -0.9844962     -1.3969961      0.0227706
    C    -0.5584588      3.0468933      5.5435157
    H    -4.8812330      2.5413046      1.0222842
    H    -3.6332533      0.3838678      2.2989365
    H     1.0992798      3.5803244      0.1216267
    H    -3.3925119      7.8894091      1.1760692
    H    -3.3437399      8.0019118     -1.2909900
    H    -3.0943073      5.9455376     -2.6374794
    H    -3.7332664      2.2724548     -3.3710739
    H    -4.8825914      3.2193963     -2.3831277
    H    -3.8292531      4.0352358     -3.5626839
    H    -2.9294123      4.6676252      3.0722054
    H    -1.2208013      2.4517641     -2.9339368
    H    -1.2700066      4.2308090     -3.0580900
    H    -0.6204171      3.4636437     -1.5848597
    H     1.4741600     -1.3901097      1.8973740
    H     1.8660012     -1.2336677      4.3319260
    H     0.5267608      0.3090259      5.7225026
    H    -1.0800406      0.7464558      0.1189023
    H     0.7182775      0.2187609     -1.4642854
    H     1.3546152      1.1877182     -0.1067939
    H     1.6708003     -0.5712925     -0.1874109
    H    -1.1857094     -1.4423576     -1.0583081
    H    -0.2958526     -2.2181951      0.2769494
    H    -1.9279144     -1.5697057      0.5623111
    H    -2.1931089      2.4979138      4.2757235
    H    -2.8818403      1.9537741      6.5899013
    H    -2.9401957      0.4871109      5.5699412
    H    -1.5968206      0.7293774      6.7119935
    H    -1.1528621      3.7680750      6.1247758
    H     0.1724594      2.5844723      6.2254544
    H    -0.0061618      3.5970885      4.7676271
    H    -4.7838942      5.7631562      4.3159560
    H    -5.0713352      6.8620788      2.9404683
    H    -5.3744146      5.1178877      2.7571317
    H    -2.3804719      6.5591684      4.5377021
    H    -1.2796901      6.5241731      3.1383127
    H    -2.6167813      7.7137284      3.2104758
    H    -2.8609212      2.5124671     -1.0806506
    O     1.5984715      5.1616807      2.2923372
    O     0.7480775      5.3209232      3.3171180

  17
NAC MECP (OPT ZORA scalar)
C        2.4902106      0.0420237     -2.1141634
N        1.1901472      0.0041403     -2.7675296
C        0.0366492      0.1015143     -2.0876117
N       -1.0927817      0.0037798     -2.8066415
C       -2.4144034      0.0430529     -2.1979851
AU       0.0014184      0.0609209     -0.0383573
H       -0.0058855     -1.4797655      0.5214462
H        3.2684764      0.0997822     -2.8841110
H        2.5580942      0.9326650     -1.4763468
H        2.6506946     -0.8551200     -1.4990911
H        1.1781509     -0.2398699     -3.7628343
H       -3.1658890      0.1017263     -2.9940242
H       -2.5967485     -0.8539651     -1.5887940
H       -2.5026403      0.9335317     -1.5626287
H       -1.0468824     -0.2402480     -3.8009825
O       -0.0350437      1.0199075      1.8949837
O       -0.0243247      2.1618282      1.1852047

  13
NHC_F MECP (OPT ZORA scalar)
N        3.0536267     -1.4288628      6.9668718
C        4.3052679     -1.9843269      7.0267880
N        4.7912971     -1.7766518      5.7623544
C        3.8767451     -1.1266299      4.9593948
C        2.7813846     -0.9065480      5.7190714
AU       5.3562326     -2.4982437      8.6905961
F        4.1363103     -0.8140066      3.6910096
F        1.6246447     -0.3126287      5.4311059
H        6.0897204     -1.2102302      9.3793257
H        5.7162883     -2.0773909      5.4592092
H        2.4059005     -1.4159685      7.7531012
O        6.0426971     -3.9483570     10.1017777
O        5.3505531     -4.8285976      9.3530732

   19
NHC_Me2 MECP (OPT ZORA scalar)
   C     -0.6439697      0.6740444      4.0637058
   C     -0.8451890      0.8530531      2.7312016
   N      0.0857795      0.0634892      2.0790228
   C      0.8724467     -0.6107496      2.9684884
   N      0.4073001     -0.2166686      4.1906823
   C      0.2159445     -0.0515508      0.6356450
  Au      2.1580988     -2.1566720      2.5812259
   O      4.5192289     -1.5538969      2.7204216
   O      4.2077255     -2.8264531      2.4176978
   C      0.9370264     -0.7051591      5.4533720
   H     -1.1471420      1.1011514      4.9209873
   H     -1.5559904      1.4706768      2.1984840
   H      0.2233518     -1.3957851      5.9211722
   H      1.8692032     -1.2377626      5.2393345
   H      1.1450955      0.1404736      6.1201784
   H     -0.7122797     -0.4493582      0.2058777
   H      0.4517164      0.9273153      0.1994700
   H      1.0348120     -0.7498235      0.4352231
   H      1.4971395     -3.6226518      2.2695255

  21
NHC_Me2 sat MECP (OPT ZORA scalar)
  C       2.9206658     -0.5161103      5.8623802
  N       3.0356071     -1.2719141      6.9776482
  C       4.3939902     -1.8219064      7.1088609
  C       4.8849510     -1.7575993      5.6650959
  N       4.0408306     -0.6835975      5.1224800
  C       2.2029489     -1.1106863      8.1509398
  C       4.1351224     -0.3018350      3.7281732
 Au       1.5037953      0.9077928      5.5195899
  H       1.9909019     -2.0928996      8.5964551
  H       2.6975852     -0.4687093      8.8993821
  H       1.2622000     -0.6375597      7.8490553
  H       3.7838040     -1.1112346      3.0663403
  H       3.5087515      0.5840900      3.5702126
  H       5.1772651     -0.0553778      3.4846151
  H       1.8243714      2.3462529      6.2381226
  H       5.9508637     -1.5079347      5.5793041
  H       4.6838277     -2.7013046      5.1247076
  H       4.9923297     -1.1687211      7.7715055
  H       4.3747795     -2.8384916      7.5218659
  O      -0.3386267      1.5457793      4.5931650
  O      -0.3743473      0.2984668      4.0908449




   13
NHC_H MECP (OPT ZORA scalar)
N       -0.6380297      0.6596948      4.0632447
C       -0.8465571      0.8554612      2.7081339
C        0.0684862      0.0824464      2.0702424
N        0.7965282     -0.5523129      3.0635020
C        0.3798279     -0.2121256      4.3166400
AU       0.8665357     -1.0804056      6.0967296
O        1.9442545     -0.9557804      7.9594965
O        2.3591239      0.2341427      7.4860720
H       -1.6111562      1.5159864      2.3221765
H        0.2598304     -0.0667847      1.0164054
H        0.1715261     -2.5308279      6.4028362
H        1.5544452     -1.2116235      2.9047415
H       -1.1644026      1.1089056      4.8089674

 47
p-CF3 MECP (OPT ZORA scalar)
  C        2.6403284     -0.7907351      2.3484150
  C        1.6538676      0.0107777      2.9313291
  C        1.9643054      0.7957561      4.0476160
  C        3.2486906      0.7737788      4.5746468
  C        4.2271970     -0.0289982      3.9884997
  C        3.9247282     -0.8157813      2.8797858
  P       -0.0141228     -0.0100379      2.1847544
  C       -0.8317341     -1.4445770      2.9411447
  C       -2.0166130     -1.9000041      2.3515950
  C       -2.6693766     -3.0131825      2.8725015
  C       -2.1271423     -3.6786968      3.9692367
  C       -0.9401795     -3.2365393      4.5506766
  C       -0.2888611     -2.1219155      4.0363506
  C       -2.7883883     -4.9029894      4.5369985
  F       -1.9595927     -5.9841808      4.4734959
  C        5.6148435     -0.0059477      4.5674248
  F        6.1429039      1.2499003      4.5243460
  C       -0.8507524      1.4334733      2.9353253
  C       -0.6422736      2.6949173      2.3632201
  C       -1.2661865      3.8131930      2.8978256
  C       -2.1062048      3.6741729      4.0066197
  C       -2.3143590      2.4266740      4.5822834
  C       -1.6872364      1.3032800      4.0493814
  C       -2.7875720      4.9024816      4.5416495
  F       -1.8786002      5.8474876      4.9184675
 Au        0.0015587      0.0348742     -0.1300504
  O       -0.5335219     -1.9937736     -1.2294423
  O       -0.2703512     -0.9659268     -2.0549042
  F       -3.5812269      5.4755951      3.5933418
  F       -3.5668900      4.6290487      5.6202038
  F       -3.1052692     -4.7296859      5.8539003
  F       -3.9322659     -5.2235910      3.8796597
  F        5.6086987     -0.3859483      5.8776635
  F        6.4626807     -0.8322885      3.9034796
  H        0.3839752      1.5457331     -0.5906072
  H        1.2030466      1.4285349      4.5067920
  H        3.4939303      1.3873230      5.4425454
  H        4.6939087     -1.4370736      2.4229540
  H        2.4051086     -1.3996854      1.4733927
  H       -1.8569358      0.3256493      4.5014314
  H       -2.9712532      2.3258532      5.4474728
  H       -1.1120920      4.7935174      2.4487583
  H       -0.0006624      2.7944052      1.4860754
  H        0.6404539     -1.7794645      4.4904654
  H       -0.5225340     -3.7579837      5.4098280
  H       -3.5913046     -3.3682333      2.4174287
  H       -2.4336808     -1.3938840      1.4792758

8
PF3 MECP (OPT ZORA scalar)
O       -0.0045330      0.0751100     -2.2585578
O        0.6679848     -1.0819525     -2.4646438
Au       0.4078345     -0.6967847     -0.2708681
P       1.3621486     -2.3884964      0.9831310
F        2.9378248     -2.6479044      0.9633622
F        1.1847003     -2.1288368      2.5408395
F        0.7999006     -3.8825757      0.9260854
H       -0.1790657      0.2838444      0.8681150

  8
PH3 MECP (OPT ZORA scalar)
P      -0.0515444      0.0045272      2.1466615
Au       0.2694660     -0.0195191     -0.2170525
H        1.8711278     -0.0578502     -0.3688113
H       -0.6973333      1.0769240      2.8265258
H       -0.6877109     -1.0788558      2.8160655
H        1.1632369      0.0074243      2.8753783
O       -0.9225858     -0.0017215     -2.1078013
O       -1.7917579      0.0149756     -1.0735177

  47
p-Me MECP (OPT ZORA scalar)
  C      -0.3086543     -2.0970209      3.9090696
  C      -0.8091319     -1.4210660      2.7922974
  C      -2.0055312     -1.8531234      2.2033595
  C      -2.6906618     -2.9353996      2.7349184
  C      -2.2006814     -3.6202374      3.8564451
  C      -1.0054300     -3.1834653      4.4306041
  P       0.0357041      0.0110871      2.0724446
 Au       0.0866506      0.0861667     -0.3018953
  O       1.2850000     -1.7198514     -0.7385228
  O       1.0742242     -1.2214574     -1.9714673
  C      -0.8183747      1.4341992      2.8001848
  C      -0.5916905      2.6990409      2.2497430
  C      -1.1910505      3.8198344      2.8141396
  C      -2.0365907      3.7047720      3.9215379
  C      -2.2620921      2.4319505      4.4583999
  C      -1.6628125      1.3043290      3.9089606
  C       1.6622657      0.0146608      2.8764166
  C       2.6689206     -0.7981870      2.3354981
  C       3.9141777     -0.8545897      2.9450841
  C       4.1938505     -0.0966586      4.0905007
  C       3.1859799      0.7181988      4.6112241
  C       1.9294193      0.7793866      4.0146249
  H      -0.7615491      1.3999059     -0.6793516
  H      -1.8515048      0.3208702      4.3411965
  H      -2.9199605      2.3177364      5.3214525
  H      -1.0054441      4.8006410      2.3756117
  H       0.0486713      2.8002744      1.3728801
  H       0.6234380     -1.7726427      4.3723919
  H      -0.6052807     -3.6999379      5.3050659
  H      -3.6184256     -3.2634261      2.2645606
  H      -2.3935317     -1.3348061      1.3245557
  H       1.1557554      1.4222897      4.4369913
  H       3.3815384      1.3183640      5.5013079
  H       4.6886307     -1.4907059      2.5145337
  H       2.4733212     -1.3787671      1.4317736
  C      -2.9430066     -4.8016003      4.4077683
  C       5.5530480     -0.1534471      4.7235115
  C      -2.7048261      4.9104714      4.5152645
  H      -2.4235180      5.8248608      3.9774683
  H      -3.8002708      4.8067497      4.4677555
  H      -2.4259689      5.0317861      5.5737401
  H       5.6072271      0.4934749      5.6087288
  H       5.7982821     -1.1823177      5.0300180
  H       6.3240896      0.1749373      4.0089707
  H      -2.4298579     -5.2189618      5.2839269
  H      -3.9639711     -4.5172305      4.7067423
  H      -3.0250713     -5.5939870      3.6473006

17
PMe3 MECP (OPT ZORA scalar)
C       -0.8528747      1.4465037      2.9375674
P       0.0138150      0.0110011      2.1872582
C        1.6453806      0.0138238      3.0192895
AU       0.2624559     -0.0407871     -0.1637206
C       -0.8418126     -1.4381978      2.9202656
H        1.8328837     -0.2276930     -0.4970675
H       -0.8189988     -1.3985419      4.0208640
H       -1.8850500     -1.4518016      2.5722191
H       -0.3501640     -2.3594859      2.5758029
H        1.5337218      0.0123907      4.1148277
H        2.2110516     -0.8740567      2.7005620
H        2.2076912      0.9050152      2.7037821
H       -0.8328701      1.3917424      4.0377266
H       -0.3651250      2.3754527      2.6080537
H       -1.8951309      1.4607461      2.5867304
O     -1.1959377      0.0879256     -1.9742129
O      -1.8710671      0.1894665     -0.8153488


  50
p-OMe MECP (OPT ZORA scalar)
C       -0.5986364      2.6961825      2.2638639
C       -0.8150697      1.4309679      2.8184075
C       -1.6602721      1.3080870      3.9313089
C       -2.2573464      2.4284208      4.4833067
C       -2.0275780      3.6946668      3.9288630
C       -1.1937424      3.8273023      2.8136136
P       0.0170909      0.0047264      2.0767867
AU       0.1236807      0.0030030     -0.2952850
O       -2.0324657     -0.1204359     -0.7645503
O       -1.4993234     -0.1467365     -1.9995881
C       -0.8091150     -1.4309445      2.8103782
C       -1.9996450     -1.8856875      2.2338165
C       -2.6945880     -2.9558372      2.7897842
C       -2.1861756     -3.5947510      3.9256826
C       -0.9861743     -3.1522527      4.4993154
C       -0.3044074     -2.0823693      3.9458735
C        1.6626898      0.0067730      2.8295324
C        1.9598766      0.7648883      3.9714713
C        3.2231328      0.7133349      4.5364610
C        4.2144315     -0.0988434      3.9687436
C        3.9262469     -0.8608194      2.8319240
C        2.6577184     -0.7953642      2.2649723
H        1.6934415      0.0880003     -0.6405934
H        1.1962984      1.4040759      4.4150327
H        3.4707512      1.3052046      5.4173148
O        5.4290696     -0.0713436      4.5883209
H        4.6791343     -1.4940330      2.3698531
H        2.4424295     -1.3686572      1.3637246
H       -1.8507218      0.3262923      4.3653672
H       -2.9166082      2.3483340      5.3473583
O       -2.6671051      4.7310795      4.5425537
H       -1.0094947      4.7971327      2.3585621
H        0.0442277      2.8013676      1.3888547
H        0.6303476     -1.7475442      4.3959149
H       -0.6041000     -3.6708825      5.3781330
O       -2.7742692     -4.6592148      4.5417946
H       -3.6174035     -3.2863684      2.3199739
H       -2.3894933     -1.4047844      1.3350589
C        6.4780870     -0.8312053      3.9745291
H        7.3676692     -0.6519754      4.5851304
H        6.2361074     -1.9040540      3.9761459
H        6.6559903     -0.4843047      2.9461236
C       -3.9656393     -5.1775821      3.9363715
H       -4.2575378     -6.0349825      4.5500600
H       -4.7671052     -4.4247808      3.9437729
H       -3.7650791     -5.5076187      2.9068505
C       -2.5135015      6.0259983      3.9481300
H       -3.1174046      6.7032323      4.5592327
H       -1.4612785      6.3448521      3.9704240
H       -2.8874771      6.0239058      2.9139854

  20
P(OMe)3 MECP (OPT ZORA scalar)
c        1.9592310      1.4641744      2.7131231
o        1.2366280      0.2353824      3.0024782
p      -0.1435621     -0.0360669      2.1883990
o       -1.0547530      1.1848647      2.8007741
c       -2.2867448      1.4875177      2.0951379
o       -0.6461721     -1.3982909      2.9013270
c       -0.6933892     -1.4754023      4.3602179
au       0.0423476      0.0574364     -0.1229499
o       -0.9500572     -1.7813281     -1.0445287
o       -0.4652860     -1.0091132     -2.0329650
h        0.8289496      1.4301237     -0.5008986
h        2.9117137      1.3798770      3.2453876
h        2.1319185      1.5556951      1.6337814
h        1.3883113      2.3255891      3.0805855
h       -1.2959593     -2.3599931      4.5875315
h        0.3235143     -1.5874023      4.7523938
h       -1.1652447     -0.5759354      4.7732285
h       -2.6659407      2.4145280      2.5371213
h       -2.0872042      1.6377574      1.0247036
h       -3.0154892      0.6782763      2.2313950  

  38
PPh3 MECP (OPT ZORA scalar) 
  C      -0.5903577      2.7053093      2.2625184
  C      -0.8163037      1.4421171      2.8235097
  C      -1.6650741      1.3069141      3.9270354
  C      -2.2733706      2.4344455      4.4738013
  C      -2.0371188      3.6932597      3.9240861
  C      -1.1957048      3.8272635      2.8188562
  P       0.0353899      0.0106488      2.0953720
  C       1.6687862      0.0086221      2.8975535
  C       2.6695617     -0.8013020      2.3419775
  C       3.9231161     -0.8582111      2.9421965
  C       4.1886534     -0.1009222      4.0837923
  C       3.1987901      0.7179353      4.6252897
  C       1.9385067      0.7770193      4.0350246
  C      -0.8181377     -1.4237339      2.8127462
  C      -2.0076087     -1.8532748      2.2078064
  C      -2.6960679     -2.9425677      2.7304009
  C      -2.1997063     -3.6126318      3.8496235
  C      -1.0111168     -3.1935073      4.4442399
  C      -0.3161565     -2.1017346      3.9286863
 Au       0.0809325      0.0818080     -0.2702036
  O       1.0573868     -1.1939676     -1.9443485
  O       1.2865681     -1.7332136     -0.7341774
  H      -0.7566327      1.3950734     -0.6771558
  H      -1.8531145      0.3218686      4.3550484
  H      -2.9372815      2.3263779      5.3319653
  H      -1.0218031      4.8088909      2.3776458
  H       0.0474109      2.8012343      1.3833256
  H       0.6154631     -1.7772031      4.3924896
  H      -0.6186302     -3.7187266      5.3153218
  H      -3.6167957     -3.2783621      2.2534194
  H      -2.3862975     -1.3349496      1.3255701
  H       1.1659082      1.4204611      4.4568285
  H       3.4079438      1.3169432      5.5120404
  H       4.7001927     -1.4857583      2.5055600
  H       2.4675640     -1.3745553      1.4355758
  H      -2.7367766     -4.4713553      4.2533927
  H       5.1751082     -0.1396325      4.5462614
  H      -2.5194105      4.5727493      4.3515449


6
CO TS (OPT ZORA SOC)
       C           1.034407392    -0.569310797     2.981401459
       O          -0.024156177    -0.131667018     3.108466809
       AU          2.320942601    -2.044129393     2.620323433
       O           4.573308611    -1.634866528     2.690137236
       O           4.251282875    -2.912606336     2.399374129
       H           1.260648625    -3.227092169     2.358230380

  69
IPr TS (OPT ZORA SOC)
     C          -2.990571354     4.640192627    -0.929601397
     C          -3.040634157     4.602950907     0.468422202
     C          -3.183173585     5.744470623     1.266091658
     C          -3.300663252     6.970590362     0.610103785
     C          -3.266305916     7.042505006    -0.778678801
     C          -3.111092443     5.889651175    -1.540609713
     N          -2.875101393     3.338176776     1.117855867
     C          -3.859720057     2.379782084     1.311985899
     C          -3.261912673     1.332246658     1.939882324
     N          -1.932475963     1.685636628     2.116510362
     C          -1.672085992     2.929446549     1.618470075
     C          -0.913118992     0.879625945     2.715989276
     C          -0.673499572     1.019347306     4.086293394
     C           0.351027590     0.247661085     4.637947691
     C           1.098693160    -0.615254996     3.844250939
     C           0.845285813    -0.716127744     2.479881229
     C          -0.164114928     0.040143074     1.883404187
     C          -1.465361776     1.981549613     4.941387541
     C          -2.202230243     1.239759378     6.061833436
     C          -0.433572882    -0.050629250     0.398559069
     C           0.839223296     0.177299935    -0.419693105
     AU          0.134958276     3.823863201     1.437298819
     C          -3.251754420     5.652863088     2.773695948
     C          -2.384765230     6.708400660     3.459949194
     C          -2.752490587     3.392846565    -1.751770301
     C          -3.765742347     3.259730476    -2.891871494
     C          -4.714327792     5.732426068     3.231204948
     C          -1.309572790     3.369881910    -2.271087421
     C          -1.096722504    -1.390577618     0.057329021
     C          -0.562701652     3.090087864     5.492635716
     H          -4.879093844     2.535775990     0.983464572
     H          -3.649244888     0.381362602     2.281636404
     H           1.125642801     3.506971808     0.173907702
     H          -3.410509871     7.882965135     1.194807837
     H          -3.352683687     8.010631210    -1.272864313
     H          -3.069586228     5.962638158    -2.626897554
     H          -3.620746653     2.302383765    -3.414382933
     H          -4.798212089     3.302536791    -2.514400236
     H          -3.641051382     4.063386719    -3.632965245
     H          -2.858542784     4.670575659     3.069563695
     H          -1.123655209     2.441058424    -2.832224130
     H          -1.127131082     4.223740468    -2.942794095
     H          -0.593842525     3.430898509    -1.438521917
     H           1.451612531    -1.381576451     1.865985890
     H           1.897434799    -1.207380981     4.291660444
     H           0.572934622     0.332495699     5.701531699
     H          -1.135595355     0.751908692     0.132856494
     H           0.596598659     0.187337657    -1.492881342
     H           1.295455991     1.141808776    -0.154862952
     H           1.575896223    -0.622632692    -0.248615169
     H          -1.334783085    -1.437956994    -1.016184633
     H          -0.424595535    -2.228949780     0.298188849
     H          -2.026394155    -1.530709924     0.628983557
     H          -2.222530604     2.458352168     4.302702962
     H          -2.823479363     1.942206285     6.637508252
     H          -2.849300866     0.448139056     5.655467095
     H          -1.490247674     0.770331581     6.757746836
     H          -1.161526475     3.807817244     6.073916158
     H           0.208140322     2.672237949     6.158916721
     H          -0.057105944     3.635236282     4.682678937
     H          -4.779849288     5.619349149     4.324066144
     H          -5.152024330     6.704934933     2.956158907
     H          -5.321318865     4.944143461     2.761064575
     H          -2.406997964     6.553202341     4.548950290
     H          -1.340286935     6.636528831     3.124445207
     H          -2.755585862     7.725863556     3.263072305
     H          -2.879002020     2.520853507    -1.094124020
     O           1.598801013     5.181194950     2.237776515
     O           0.764799123     5.426973760     3.256202075

  17
NAC TS (OPT ZORA SOC)
      C           2.483375247     0.035681384    -2.114845230
      N           1.180167224     0.007507792    -2.758998488
      C           0.023669497     0.098934253    -2.080975054
      N          -1.097816076    -0.007245700    -2.812983959
      C          -2.430057878    -0.008815756    -2.230989662
      AU         -0.022955569     0.053982735    -0.028446727
      H          -0.090109485    -1.437602025     0.643493365
      H           3.236317960     0.348939935    -2.848955583
      H           2.460036008     0.767807632    -1.298582664
      H           2.753538975    -0.948983844    -1.705500781
      H           1.166441695    -0.268020521    -3.746825236
      H          -3.153423912     0.296821862    -2.997273719
      H          -2.699785221    -1.001981660    -1.842372594
      H          -2.459218668     0.715512732    -1.408201480
      H          -1.032439567    -0.266197386    -3.803069196
      O          -0.016360948     1.093864876     1.884752071
      O           0.048335696     2.222266758     1.174945209

  13
NHC_F TS (OPT ZORA SOC)
      N           3.049771629    -1.428483106     6.963009935
      C           4.302024351    -1.983688571     7.024050895
      N           4.788426321    -1.776833792     5.758800330
      C           3.874858337    -1.125763012     4.956324242
      C           2.778632263    -0.906278697     5.715438154
      AU          5.359016298    -2.473738074     8.689349967
      F           4.130313513    -0.820176650     3.685455694
      F           1.620506899    -0.316769340     5.423923347
      H           6.110566613    -1.223336195     9.418706569
      H           5.716115179    -2.071787721     5.457990594
      H           2.403867625    -1.410240007     7.750771615
      O           6.041611186    -3.948978078    10.093417708
      O           5.352650466    -4.832609542     9.356665720

   19
   NHC_Me2 TS (OPT ZORA SOC)
N         0.628222   -0.085118    4.150344
C        -0.425739    0.808901    4.110112
C        -0.891903    0.804881    2.832275
N        -0.116991   -0.099673    2.130093
C         0.834202   -0.659258    2.929823
C        -0.265108   -0.409085    0.716500
AU        2.076540   -2.238598    2.496476
O         4.102840   -2.982520    2.856796
O         4.279562   -1.842500    3.534481
C         1.404038   -0.410732    5.338251
H        -0.750125    1.365099    4.979767
H        -1.694033    1.364484    2.369385
H         0.871515   -1.155397    5.943958
H         2.367356   -0.822526    5.013274
H         1.571344    0.502596    5.921458
H        -1.331665   -0.464522    0.468152
H         0.228519    0.357844    0.105852
H         0.208881   -1.382666    0.542953
H         1.578794   -3.582934    1.710554

  21
NHC_Me2 sat TS (OPT ZORA SOC)
      C           2.948564921    -0.509267692     5.823142614
      N           3.019833130    -1.282175676     6.932018888
      C           4.369326201    -1.842472749     7.102071535
      C           4.901635428    -1.772124524     5.673452971
      N           4.090116010    -0.681185129     5.118508626
      C           2.150404409    -1.119274692     8.077709081
      C           4.246691623    -0.274441143     3.738622234
      AU          1.561376199     0.934365629     5.457385612
      H           2.023664965    -2.087110062     8.582077772
      H           2.562308281    -0.384892504     8.790466442
      H           1.173958497    -0.765462925     7.727667590
      H           3.954742682    -1.082702710     3.047161636
      H           3.605260151     0.597558143     3.562693537
      H           5.292852229     0.005278780     3.553524192
      H           1.930376889     2.457265357     5.935388186
      H           5.973160899    -1.539326748     5.619183227
      H           4.700417589    -2.706826133     5.118222505
      H           4.955795682    -1.200760248     7.785721110
      H           4.329241429    -2.863256938     7.503170496
      O          -0.365315718     1.540270469     4.683886636
      O          -0.562016691     0.257135220     4.359342952

  13
NHC_H TS (OPT ZORA SOC)
      N          -0.710196725     0.643300999     4.035122182
      C          -0.883634121     0.816599858     2.672103428
      C           0.096822838     0.096039906     2.071688567
      N           0.827700847    -0.487200636     3.093093224
      C           0.349387838    -0.164231232     4.329372336
      AU          0.810717139    -1.025874716     6.113442519
      O           1.945782318    -0.983231687     7.944446847
      O           2.478618598     0.159168195     7.486080079
      H          -1.672339900     1.426251941     2.252745932
      H           0.331272925    -0.046590604     1.025608187
      H           0.044236665    -2.418118695     6.494552397
      H           1.630476202    -1.098946382     2.966101071
      H          -1.295002590     1.054560243     4.758758978

  47
p-CF3 TS (OPT ZORA SOC)
     C           2.713925593    -0.755879112     2.383048605
     C           1.697866694    -0.031928531     3.014122290
     C           1.979418150     0.720010277     4.159551526
     C           3.270806418     0.740376656     4.670573606
     C           4.279717980     0.009137731     4.041751964
     C           4.003707680    -0.743016364     2.902616040
     P           0.033967040    -0.072230521     2.281424911
     C          -0.784771396    -1.505990691     3.036426949
     C          -2.035291027    -1.883686242     2.526356932
     C          -2.660359749    -3.032255200     2.993164362
     C          -2.028549446    -3.823363440     3.951901120
     C          -0.780245320    -3.457665547     4.457083784
     C          -0.158323627    -2.301326405     4.004996779
     C          -2.650918704    -5.101570801     4.432301635
     F          -1.914013816    -6.184171167     4.047447405
     C           5.670691410     0.077933217     4.604968832
     F           6.163917850     1.348168791     4.541912346
     C          -0.806503248     1.391417766     2.947151898
     C          -0.409012267     2.645891982     2.455342708
     C          -1.059545204     3.792554911     2.881079644
     C          -2.117966517     3.697526027     3.788666559
     C          -2.513159178     2.457168262     4.281708425
     C          -1.856120205     1.302587790     3.864763705
     C          -2.825608690     4.956412930     4.197052952
     F          -1.951317868     5.873527225     4.705005100
     AU          0.163874269     0.083045100    -0.086557769
     O          -1.348883835    -1.366941078    -0.733867286
     O          -0.942665795    -0.894996102    -1.918070199
     F          -3.436653412     5.546809493     3.129291296
     F          -3.778164850     4.732525551     5.140104131
     F          -2.719148311    -5.138239529     5.795351127
     F          -3.910683968    -5.274815365     3.953654453
     F           5.688853302    -0.287275493     5.919707132
     F           6.537256799    -0.731131649     3.942234945
     H           1.309636689     1.192897229    -0.268286025
     H           1.193077093     1.297192478     4.645736436
     H           3.498635057     1.328973008     5.558696510
     H           4.798766339    -1.302555320     2.413032425
     H           2.498584645    -1.318669441     1.474026715
     H          -2.164735849     0.334157759     4.256985906
     H          -3.334368518     2.390941953     4.993031514
     H          -0.756131564     4.766985897     2.499289716
     H           0.404316838     2.714928503     1.732926334
     H           0.817719358    -2.022594825     4.400175805
     H          -0.293355631    -4.081118414     5.206386726
     H          -3.628950339    -3.328385314     2.594338266
     H          -2.512569978    -1.288440703     1.746667385

  8
PF3 TS (OPT ZORA SOC)
       O          -0.017954420     0.074709297    -2.289117229
       O           0.679918828    -1.068597850    -2.457141287
       AU          0.397380882    -0.691963317    -0.272335178
       P           1.373346553    -2.389014994     0.978585537
       F           2.944696596    -2.686381035     0.962750045
       F           1.208869444    -2.098217497     2.532974549
       F           0.774193094    -3.870086081     0.950001048
       H          -0.196998947     0.240887572     0.897421205

8
PH3 TS (OPT ZORA SOC)
       P          -0.092732450     0.022973187     2.173088266
       AU          0.173814840    -0.226708937    -0.199624181
       H           1.680044232    -0.782597508    -0.204442486
       H          -1.157565755     0.478009731     3.017039176
       H           0.192456247    -1.188675937     2.853534003
       H           0.947053932     0.813371222     2.726658960
       O          -0.920088714     0.046737171    -2.174203572
       O          -1.719610155     0.409701263    -1.155556078

  47
p-Me TS (OPT ZORA SOC)
      C          -0.264794099    -2.228745316     3.803794262
      C          -0.828141224    -1.407205498     2.824952432
      C          -2.104598702    -1.703327592     2.324093362
      C          -2.802085064    -2.799317241     2.807919511
      C          -2.245329893    -3.636427270     3.784337743
      C          -0.973597209    -3.331341808     4.273493201
      P           0.047935405     0.016177904     2.125395459
      AU          0.118877058     0.069299970    -0.258929217
      O           1.224747363    -1.826558194    -0.534594329
      O           1.146956878    -1.458647475    -1.816220286
      C          -0.804401975     1.451493115     2.835450317
      C          -0.629901857     2.703836718     2.238816199
      C          -1.241706130     3.824695575     2.788714123
      C          -2.048144592     3.720952868     3.925863860
      C          -2.218796997     2.460678511     4.509881382
      C          -1.606212433     1.333808063     3.976219764
      C           1.676806366     0.005711914     2.926661019
      C           2.663607893    -0.848678064     2.413960873
      C           3.922262407    -0.878611305     2.996705380
      C           4.237467349    -0.049167365     4.080513927
      C           3.248312163     0.804010666     4.574716271
      C           1.976974480     0.836928939     4.008688456
      H          -0.635508885     1.406087611    -0.731758411
      H          -1.752500678     0.359654038     4.442948072
      H          -2.846680159     2.360075219     5.397140820
      H          -1.103273496     4.798131628     2.315548047
      H          -0.024568599     2.792978441     1.336451287
      H           0.725272958    -2.006976690     4.201511489
      H          -0.524740299    -3.969104750     5.036748880
      H          -3.794568680    -3.022190875     2.412087762
      H          -2.547568428    -1.067505066     1.556012678
      H           1.221592434     1.514720821     4.405455412
      H           3.476366514     1.461026832     5.415605025
      H           4.684516535    -1.545946056     2.590334114
      H           2.445350002    -1.481313900     1.552095319
      C          -2.990437468    -4.847678766     4.260753085
      C           5.619269236    -0.054672236     4.663597527
      C          -2.747811498     4.920483295     4.493093299
      H          -2.364790350     5.851352109     4.055742446
      H          -3.827731695     4.866845444     4.284734240
      H          -2.619603116     4.973271312     5.583691564
      H           5.654039468     0.491688804     5.614942650
      H           5.969095753    -1.081458683     4.841782167
      H           6.327815184     0.425016083     3.970413728
      H          -2.522928146    -5.277565055     5.156025840
      H          -4.034507127    -4.601438109     4.501220864
      H          -3.000112586    -5.622425316     3.478180844




  17
PMe3 TS (OPT ZORA SOC)
      C          -1.077089436     1.277047316     2.914782753
      P          -0.051986306    -0.069832304     2.191957820
      C           1.604524655     0.216655699     2.924146243
      AU          0.118568632    -0.455760603    -0.148802222
      C          -0.648296188    -1.571690849     3.060572526
      H           1.260350596    -1.565895572    -0.406208543
      H          -0.599860819    -1.441398225     4.153014383
      H          -1.686130560    -1.776248705     2.760179108
      H          -0.025532964    -2.426538867     2.760191372
      H           1.548413796     0.269537057     4.022670039
      H           2.270580158    -0.604638828     2.623000422
      H           2.016907659     1.157186312     2.530857247
      H          -1.015923185     1.281002513     4.015273962
      H          -0.728369524     2.243415832     2.522541554
      H          -2.122475384     1.138357774     2.602917026
      O          -1.071519139     0.457979395    -2.030233998
      O          -1.460517367     0.961510577    -0.857889947

   50
p-OMe TS (OPT ZORA SOC)
     C          -0.453661305     2.701766683     2.350410575
     C          -0.818143526     1.428769658     2.801051784
     C          -1.807760290     1.309344779     3.787072169
     C          -2.409591051     2.439575204     4.312839591
     C          -2.036383901     3.711639247     3.861684526
     C          -1.048992780     3.841674694     2.878927820
     P          -0.000534309    -0.009758774     2.067903693
     AU          0.080818268    -0.027093646    -0.321063607
     O          -2.102352225    -0.189094670    -0.642467275
     O          -1.736685667    -0.249943481    -1.925109035
     C          -0.825352368    -1.437207413     2.819805293
     C          -2.012931109    -1.903954264     2.247354846
     C          -2.690063732    -2.986060370     2.800529855
     C          -2.166229330    -3.625521871     3.928456478
     C          -0.971090297    -3.169026453     4.499573195
     C          -0.306162841    -2.087527679     3.949338016
     C           1.648616149     0.007279502     2.814639699
     C           1.905990010     0.699694820     4.007666302
     C           3.163277414     0.657145913     4.582916323
     C           4.190733246    -0.075802285     3.973793496
     C           3.944956137    -0.767171995     2.783674188
     C           2.678454244    -0.715730472     2.208965575
     H           1.621560771     0.079829275    -0.765126034
     H           1.114560120     1.279100263     4.483176683
     H           3.380833921     1.192935056     5.506673480
     O           5.393413309    -0.044732861     4.614577556
     H           4.728638503    -1.333972837     2.287257464
     H           2.491755354    -1.234639267     1.268454138
     H          -2.104715067     0.323987063     4.145294137
     H          -3.181127462     2.362959961     5.078774361
     O          -2.694627969     4.757799010     4.437493963
     H          -0.744204114     4.817728867     2.509908192
     H           0.311490228     2.806364405     1.579750600
     H           0.628754555    -1.747686335     4.393877251
     H          -0.578199627    -3.688104177     5.373669295
     O          -2.735059373    -4.703871856     4.537584744
     H          -3.609696444    -3.327224371     2.331723260
     H          -2.414092048    -1.425457226     1.352733613
     C           6.472071009    -0.751475034     3.989956869
     H           7.339363900    -0.596410859     4.638790138
     H           6.246842363    -1.825520056     3.920237808
     H           6.676716997    -0.342316296     2.990007175
     C          -3.928690456    -5.223022836     3.937957126
     H          -4.215399053    -6.082481899     4.551350840
     H          -4.731400772    -4.471648741     3.951689392
     H          -3.734095974    -5.549346215     2.906089805
     C          -2.363094655     6.066440904     3.958306619
     H          -2.999813660     6.755459616     4.521423051
     H          -1.305092847     6.296793722     4.150782093
     H          -2.579610836     6.153046100     2.883639729

  20
P(OMe)3 TS (OPT ZORA SOC)
      C           2.203903095     1.376634118     2.537198533
      O           1.454624109     0.188217020     2.921444511
      P           0.014869767    -0.046267152     2.213530110
      O          -0.453223697    -1.429343489     2.931317920
      C           0.086712224    -2.661245264     2.373988455
      AU          0.023106531     0.230164232    -0.098099707
      O          -0.909431960     1.043778455     2.981651478
      C          -2.212469488     1.317395219     2.397664508
      H           0.448288995     1.711687062    -0.622044906
      H           3.210563677     1.236598429     2.942498700
      H           2.239128372     1.470451409     1.444929224
      H           1.732939164     2.263903456     2.977449352
      H          -0.583266197    -3.460323864     2.705344432
      H           0.100339244    -2.616549799     1.276181952
      H           1.099568215    -2.823292582     2.762373317
      H          -2.555294540     2.250984978     2.853945679
      H          -2.123829264     1.442197151     1.308977304
      H          -2.904394962     0.499772065     2.633459736
      O          -0.375764264    -0.956831047    -1.993254328
      O          -0.639647458    -1.839698068    -1.028481777

  38
PPh3 TS (OPT ZORA SOC)
      C          -0.628198877     2.705185964     2.241216794
      C          -0.821927056     1.450177336     2.830726547
      C          -1.645967239     1.321259215     3.953593978
      C          -2.266647930     2.447960169     4.486641969
      C          -2.064769680     3.699263637     3.906789131
      C          -1.243835373     3.826818361     2.786585843
      P           0.041744334     0.019523636     2.117503294
      C           1.672200077     0.021445616     2.922929547
      C           2.670185230    -0.805584796     2.388617534
      C           3.928360135    -0.838085344     2.979938667
      C           4.203293520    -0.035471370     4.087203924
      C           3.215833480     0.799072767     4.607304305
      C           1.949062141     0.830627591     4.029833589
      C          -0.822995748    -1.416077090     2.812484085
      C          -2.100434800    -1.710080614     2.312890061
      C          -2.791638505    -2.816946287     2.789213381
      C          -2.210272808    -3.645720469     3.750276038
      C          -0.937925966    -3.358631424     4.239975889
      C          -0.241082167    -2.245207181     3.776530613
      AU          0.103763139     0.080629162    -0.265961481
      O           1.156358777    -1.382046278    -1.848870140
      O           1.265815170    -1.776785679    -0.577424385
      H          -0.692895389     1.399558285    -0.716810778
      H          -1.804079304     0.342330778     4.406364843
      H          -2.913219719     2.345665252     5.358481859
      H          -1.094461406     4.803518334     2.325704592
      H          -0.007248168     2.793008181     1.349191407
      H           0.752291823    -2.020884360     4.164435435
      H          -0.480734203    -4.005171680     4.989396014
      H          -3.784283051    -3.043215230     2.399309280
      H          -2.547787216    -1.067538511     1.552781443
      H           1.179362754     1.487482685     4.434412261
      H           3.431657471     1.433792734     5.467104404
      H           4.703427135    -1.481056601     2.562157993
      H           2.462964431    -1.412358380     1.505545097
      H          -2.749192567    -4.521759835     4.112076252
      H           5.195734291    -0.051824674     4.538788516
      H          -2.557100623     4.578382054     4.323913457

