81
oleanolic acid SCF Done: -1397.88861177 A.U.
  C      3.349918     2.006494    -0.994854
  C     -5.752300    -1.137088    -0.016730
  O     -6.161140    -0.921623    -1.352178
  C     -4.723587    -2.253206    -0.041731
  C     -3.471313    -1.890666    -0.848500
  C     -5.176169     0.123392     0.713394
  C     -5.575711    -0.002681     2.194448
  C     -5.827217     1.399517     0.161126
  C     -3.612223     0.147312     0.648483
  C     -2.998592     1.500072     1.014140
  C     -1.519630     1.342183     1.344291
  C     -0.687775     0.747367     0.190876
  C     -0.506075     1.837648    -0.889838
  C      0.739718     0.272382     0.716618
  C      0.640835    -0.774610     1.853534
  C      1.513630     1.487726     1.288072
  C      3.023362     1.295773     1.395059
  C      3.636969     0.919688     0.038767
  C      5.182709     0.827845     0.107094
  C      5.686940    -0.398235     0.861433
  C      5.129220    -1.722549     0.310080
  C      5.554839    -2.872028     1.229560
  C      5.666095    -2.001080    -1.101239
  C      3.593386    -1.624501     0.306355
  C      3.026969    -0.410970    -0.453101
  C      1.504155    -0.384691    -0.441986
  C      0.848901    -0.989559    -1.438274
  C     -0.637808    -1.027712    -1.606071
  C     -1.410809    -0.503024    -0.393413
  C     -2.961840    -0.426453    -0.641492
  C     -3.363286     0.390737    -1.885319
  O      3.046888     1.824933    -2.145491
  O      3.535996     3.244357    -0.506809
  H     -6.629943    -1.478044     0.567164
  H     -6.877307    -0.281860    -1.356769
  H     -5.184468    -3.161831    -0.457435
  H     -4.451769    -2.490082     0.998956
  H     -2.683857    -2.610481    -0.576344
  H     -3.674786    -2.055917    -1.916759
  H     -5.258704    -0.970730     2.613908
  H     -5.115007     0.788789     2.804437
  H     -6.667551     0.075267     2.318314
  H     -5.564298     2.272430     0.775513
  H     -5.529009     1.617670    -0.872083
  H     -6.927830     1.318006     0.194294
  H     -3.288660    -0.542877     1.449383
  H     -3.139419     2.228130     0.199796
  H     -3.510044     1.927330     1.891163
  H     -1.095998     2.314273     1.642221
  H     -1.458086     0.694454     2.231156
  H     -1.415863     1.967678    -1.484506
  H     -0.286637     2.816368    -0.439004
  H      0.309699     1.601416    -1.586579
  H      1.628579    -0.945723     2.300896
  H     -0.014109    -0.440455     2.669956
  H      0.284779    -1.749278     1.495502
  H      1.107055     1.731619     2.281891
  H      1.338131     2.375839     0.666279
  H      3.268328     0.511687     2.127597
  H      3.483891     2.222252     1.768104
  H      5.573264     1.746931     0.571015
  H      5.578227     0.808629    -0.921820
  H      5.412309    -0.316847     1.927116
  H      6.789445    -0.415210     0.831482
  H      5.194466    -2.713098     2.258507
  H      5.148069    -3.832498     0.875294
  H      6.652211    -2.963417     1.267038
  H      6.765521    -2.071706    -1.092460
  H      5.271356    -2.956544    -1.481287
  H      5.389807    -1.222100    -1.826053
  H      3.253142    -1.613264     1.353072
  H      3.160335    -2.535188    -0.139184
  H      3.320046    -0.519311    -1.507207
  H      1.434731    -1.447775    -2.243417
  H     -0.878041    -0.433850    -2.505017
  H     -0.956026    -2.054589    -1.850868
  H     -1.328701    -1.271157     0.391512
  H     -2.757191     0.113318    -2.758963
  H     -4.407781     0.177026    -2.139286
  H     -3.263712     1.475154    -1.746363
  H      3.374859     3.855320    -1.240044
12
DMC SCF Done: -343.623981414 A.U.
  C      0.000008     0.079760    -0.000699
  O      0.000018     1.282016     0.000156
  O     -1.077941    -0.695359    -0.000477
  O      1.077945    -0.695377    -0.000468
  C      2.321797    -0.017364     0.000169
  H      2.425197     0.616357    -0.892598
  H      2.424787     0.615442     0.893637
  H      3.092480    -0.796033    -0.000040
  C     -2.321783    -0.017325     0.000150
  H     -2.424672     0.615672     0.893493
  H     -3.092478    -0.795982     0.000177
  H     -2.425265     0.616208    -0.892743
93
complex 1 with DMC SCF Done: -1741.5264246 A.U.
  C      4.939877     2.260671     0.310908
  C     -4.172985    -0.878304    -0.556902
  O     -4.612283     0.041576    -1.531534
  C     -3.148106    -1.791995    -1.206582
  C     -1.902961    -1.042371    -1.689310
  C     -3.587429    -0.233360     0.745845
  C     -3.995384    -1.155198     1.908763
  C     -4.220156     1.143256     0.993444
  C     -2.023436    -0.192529     0.695177
  C     -1.395779     0.721137     1.749443
  C      0.084006     0.401714     1.920145
  C      0.903340     0.555683     0.623824
  C      1.085448     2.064085     0.338833
  C      2.331387    -0.134731     0.777552
  C      2.233509    -1.639828     1.129263
  C      3.117086     0.547612     1.926127
  C      4.626529     0.328870     1.891345
  C      5.227258     0.780461     0.552562
  C      6.772892     0.664852     0.542194
  C      7.275495    -0.773608     0.472224
  C      6.705210    -1.559248    -0.722100
  C      7.129989    -3.027283    -0.610492
  C      7.230692    -0.998388    -2.051378
  C      5.170087    -1.474144    -0.655467
  C      4.605460    -0.043081    -0.596426
  C      3.082871    -0.026731    -0.557348
  C      2.416096     0.034132    -1.714773
  C      0.927886     0.098224    -1.859916
  C      0.167705    -0.149669    -0.554592
  C     -1.384580     0.053398    -0.701460
  C     -1.793285     1.425257    -1.273077
  O      4.633204     2.757936    -0.741424
  O      5.131702     3.009738     1.409668
  H     -5.034649    -1.502648    -0.247197
  H     -5.447444     0.427576    -1.229946
  H     -3.615960    -2.322625    -2.050150
  H     -2.865894    -2.564190    -0.473498
  H     -1.117405    -1.790566    -1.878030
  H     -2.120051    -0.579426    -2.663275
  H     -3.668863    -2.192902     1.733994
  H     -3.556506    -0.825327     2.862493
  H     -5.090513    -1.170756     2.030686
  H     -3.962562     1.516228     1.995620
  H     -3.899199     1.893292     0.261125
  H     -5.317623     1.080129     0.937390
  H     -1.703125    -1.214714     0.969841
  H     -1.536819     1.780459     1.483453
  H     -1.898411     0.585471     2.720109
  H      0.516973     1.038026     2.708214
  H      0.147333    -0.632401     2.289812
  H      0.173212     2.506559    -0.073932
  H      1.313300     2.621653     1.258930
  H      1.896357     2.255872    -0.377193
  H      3.222479    -2.034402     1.396445
  H      1.583701    -1.821770     1.996324
  H      1.870850    -2.243615     0.287331
  H      2.720295     0.189421     2.888791
  H      2.941152     1.631560     1.914271
  H      4.873269    -0.731489     2.053282
  H      5.095452     0.884765     2.716425
  H      7.172807     1.164020     1.438541
  H      7.160177     1.226803    -0.323645
  H      7.010313    -1.304795     1.402393
  H      8.377621    -0.771454     0.426610
  H      6.777642    -3.472989     0.333458
  H      6.714782    -3.622669    -1.439122
  H      8.227018    -3.125404    -0.640871
  H      8.329519    -1.065708    -2.094687
  H      6.825431    -1.573764    -2.898659
  H      6.956798     0.054270    -2.210487
  H      4.837704    -2.052286     0.220270
  H      4.727987    -1.976952    -1.531315
  H      4.889449     0.459830    -1.531923
  H      2.992943     0.108135    -2.643900
  H      0.684186     1.095347    -2.265930
  H      0.601005    -0.612276    -2.637128
  H      0.251688    -1.226178    -0.337760
  H     -1.201088     1.678126    -2.163759
  H     -2.844522     1.393908    -1.583509
  H     -1.678691     2.248534    -0.556061
  H      4.969530     3.927284     1.147574
  C     -7.649507    -0.792008    -0.127177
  O     -7.255936     0.298636    -0.476115
  O     -7.733711    -1.862149    -0.892702
  O     -8.066538    -1.094840     1.090578
  C     -8.048762    -0.043568     2.044652
  H     -7.016212     0.256275     2.274691
  H     -8.601764     0.830956     1.674989
  H     -8.528130    -0.445191     2.943706
  C     -7.368829    -1.702639    -2.260888
  H     -8.067583    -1.018934    -2.764294
  H     -7.438446    -2.701119    -2.704808
  H     -6.347347    -1.308208    -2.353011
93
complex 2 with DMC SCF Done: -1741.52286089 A.U.
  C      4.259466     2.589097    -0.203253
  C     -4.109904    -2.263248     0.045040
  O     -4.680752    -1.618042    -1.065576
  C     -2.949496    -3.087388    -0.488592
  C     -1.889661    -2.214864    -1.172519
  C     -3.609784    -1.323370     1.196753
  C     -3.779994    -2.103181     2.512366
  C     -4.487036    -0.069024     1.282781
  C     -2.087410    -0.995722     1.035774
  C     -1.613687     0.186949     1.882478
  C     -0.095023     0.181330     2.004282
  C      0.634846     0.254308     0.648653
  C      0.514871     1.697740     0.108307
  C      2.173375    -0.124838     0.818394
  C      2.378838    -1.538085     1.417665
  C      2.852764     0.878710     1.784544
  C      4.374212     0.934892     1.687226
  C      4.831938     1.250021     0.255953
  C      6.370097     1.416889     0.162845
  C      7.133876     0.103304     0.295990
  C      6.683552    -0.966605    -0.714612
  C      7.382833    -2.291608    -0.393094
  C      7.047982    -0.557381    -2.148991
  C      5.163344    -1.151423    -0.563040
  C      4.339019     0.141740    -0.699977
  C      2.843718    -0.114109    -0.563218
  C      2.138748    -0.379517    -1.667966
  C      0.662206    -0.617660    -1.722299
  C      0.008684    -0.768478    -0.346321
  C     -1.557697    -0.883270    -0.420988
  C     -2.240785     0.273920    -1.178096
  O      3.821985     2.832745    -1.297854
  O      4.348676     3.539580     0.742195
  H     -4.860449    -2.946623     0.491314
  H     -5.509026    -1.182022    -0.833675
  H     -3.332205    -3.832384    -1.202192
  H     -2.503165    -3.651682     0.345231
  H     -0.979767    -2.824659    -1.285976
  H     -2.228024    -1.981036    -2.192408
  H     -3.284808    -3.086032     2.464525
  H     -3.347813    -1.555865     3.363778
  H     -4.845325    -2.275041     2.734582
  H     -4.253099     0.518849     2.181540
  H     -4.364717     0.582154     0.409773
  H     -5.549753    -0.350599     1.356920
  H     -1.563923    -1.876373     1.451383
  H     -1.965357     1.140115     1.456989
  H     -2.047097     0.131292     2.893621
  H      0.233123     1.014472     2.645778
  H      0.178939    -0.742315     2.535026
  H     -0.479993     1.887888    -0.306875
  H      0.666357     2.438980     0.906426
  H      1.246999     1.905942    -0.683927
  H      3.433540    -1.691101     1.680890
  H      1.805254    -1.683841     2.343350
  H      2.112068    -2.335014     0.711551
  H      2.563523     0.628012     2.817003
  H      2.473790     1.893891     1.605523
  H      4.823528    -0.018806     2.003418
  H      4.756735     1.700766     2.377712
  H      6.698111     2.127532     0.937384
  H      6.613944     1.881747    -0.806665
  H      7.004983    -0.298599     1.315565
  H      8.213454     0.297327     0.179403
  H      7.153890    -2.623986     0.632060
  H      7.060099    -3.086352    -1.084257
  H      8.476850    -2.193005    -0.479179
  H      8.137399    -0.429475    -2.252165
  H      6.732158    -1.334697    -2.862580
  H      6.573026     0.383981    -2.460065
  H      4.975822    -1.622140     0.414119
  H      4.795748    -1.868420    -1.315466
  H      4.489634     0.519330    -1.721522
  H      2.658764    -0.364002    -2.632786
  H      0.216826     0.229915    -2.271683
  H      0.452512    -1.501792    -2.346764
  H      0.305240    -1.756594     0.038683
  H     -1.737769     0.477042    -2.134305
  H     -3.276798    -0.001649    -1.408214
  H     -2.256864     1.212953    -0.608554
  H      4.005515     4.353301     0.346072
  C     -6.740566     1.255396    -0.784517
  O     -7.211206     2.168697    -0.165995
  O     -7.157897    -0.014531    -0.724974
  O     -5.724711     1.313642    -1.629413
  C     -5.076293     2.569977    -1.746401
  H     -5.776098     3.339283    -2.102185
  H     -4.662855     2.882018    -0.776193
  H     -4.266354     2.423895    -2.468556
  C     -8.255872    -0.265317     0.139508
  H     -7.998900    -0.013387     1.178648
  H     -8.472465    -1.335331     0.050220
  H     -9.130880     0.325860    -0.163683
93
complex 3 with DMC SCF Done: -1741.52325142 A.U.
  C      4.805694     2.349200    -0.188820
  C     -4.094480    -1.460171    -0.330888
  O     -4.548454    -0.808354    -1.494587
  C     -3.007528    -2.438473    -0.742988
  C     -1.797152    -1.747436    -1.380027
  C     -3.565818    -0.504871     0.795082
  C     -3.930900    -1.160474     2.138635
  C     -4.291218     0.845458     0.725557
  C     -2.006655    -0.375912     0.739171
  C     -1.452456     0.794800     1.553089
  C      0.040885     0.617270     1.796801
  C      0.870981     0.515597     0.502093
  C      0.966890     1.924436    -0.126879
  C      2.335272    -0.029459     0.815497
  C      2.323012    -1.415013     1.507325
  C      3.059155     0.948289     1.775722
  C      4.579258     0.820928     1.796874
  C      5.174960     0.985838     0.391464
  C      6.724705     0.965863     0.413248
  C      7.311648    -0.416275     0.681249
  C      6.810215    -1.490016    -0.300845
  C      7.318947    -2.863583     0.149116
  C      7.325079    -1.219830    -1.721982
  C      5.271827    -1.486546    -0.261592
  C      4.622447    -0.117933    -0.536867
  C      3.101136    -0.187418    -0.506228
  C      2.451157    -0.439650    -1.647229
  C      0.964427    -0.505840    -1.806193
  C      0.198443    -0.488825    -0.480846
  C     -1.360484    -0.421962    -0.674306
  C     -1.841915     0.752834    -1.548420
  O      4.492542     2.569679    -1.329904
  O      4.930188     3.342691     0.707209
  H     -4.938350    -2.029031     0.101158
  H     -5.422951    -0.439160    -1.321061
  H     -3.429482    -3.172213    -1.446428
  H     -2.694964    -3.004429     0.149174
  H     -0.965620    -2.469505    -1.384758
  H     -2.021712    -1.538152    -2.436416
  H     -3.559379    -2.196420     2.194932
  H     -3.503299    -0.608559     2.989588
  H     -5.023999    -1.185195     2.272291
  H     -4.047605     1.468727     1.598461
  H     -4.040816     1.413029    -0.178519
  H     -5.379838     0.687016     0.733083
  H     -1.629101    -1.284338     1.244491
  H     -1.652366     1.752664     1.047643
  H     -1.962299     0.857669     2.527515
  H      0.421731     1.445454     2.415379
  H      0.159855    -0.296230     2.397976
  H      0.034785     2.202408    -0.629130
  H      1.150604     2.693731     0.637229
  H      1.773399     1.992288    -0.869863
  H      3.329795    -1.673927     1.860332
  H      1.671552    -1.431197     2.391914
  H      2.011083    -2.219137     0.828382
  H      2.667876     0.799525     2.794176
  H      2.819307     1.986935     1.511661
  H      4.885477    -0.155820     2.201404
  H      5.000489     1.580670     2.471455
  H      7.078929     1.682622     1.170456
  H      7.093486     1.334384    -0.558155
  H      7.060237    -0.732946     1.707986
  H      8.412444    -0.357583     0.641460
  H      6.977376    -3.099819     1.169589
  H      6.953779    -3.658626    -0.520261
  H      8.420229    -2.898575     0.145547
  H      8.426590    -1.226261    -1.744591
  H      6.970454    -1.999750    -2.414187
  H      6.991119    -0.251819    -2.121824
  H      4.957928    -1.867153     0.722375
  H      4.876063    -2.203571    -0.999569
  H      4.891856     0.171774    -1.562675
  H      3.037949    -0.548029    -2.566774
  H      0.667028     0.350558    -2.435992
  H      0.694899    -1.398111    -2.395171
  H      0.342739    -1.477878    -0.018478
  H     -1.253224     0.830446    -2.473419
  H     -2.884684     0.581359    -1.840860
  H     -1.788977     1.724776    -1.040613
  H      4.719310     4.162582     0.238006
  C     -8.041558    -0.107886    -0.241152
  O     -9.167675     0.267898    -0.076909
  O     -7.411979    -1.041575     0.459855
  O     -7.196026     0.351836    -1.164640
  C     -7.675771     1.391173    -2.006980
  H     -8.548111     1.051448    -2.581871
  H     -7.955839     2.271106    -1.411858
  H     -6.847319     1.635382    -2.680201
  C     -8.154775    -1.649074     1.505782
  H     -8.476693    -0.898335     2.241030
  H     -7.477954    -2.371617     1.974141
  H     -9.041056    -2.161871     1.106392
93
complex 4 with DMC SCF Done: -1741.53056143 A.U.
  C      3.388834    -0.152117     0.279576
  C     -6.168461     0.687308    -1.010631
  O     -6.127573     1.564774    -2.117606
  C     -5.613666    -0.645815    -1.479405
  C     -4.151775    -0.556587    -1.932841
  C     -5.400127     1.184779     0.260744
  C     -6.180895     0.663592     1.480525
  C     -5.410805     2.718961     0.320399
  C     -3.960986     0.572288     0.326214
  C     -3.034710     1.273445     1.321570
  C     -1.836716     0.389871     1.644569
  C     -0.994461     0.018464     0.408506
  C     -0.187573     1.263721    -0.022434
  C      0.008347    -1.171054     0.751435
  C     -0.719993    -2.437936     1.263182
  C      0.981661    -0.724993     1.872255
  C      2.248639    -1.567415     1.990605
  C      3.028113    -1.586744     0.666103
  C      4.374726    -2.339640     0.795153
  C      4.221204    -3.852844     0.906489
  C      3.411622    -4.467493    -0.248958
  C      3.170021    -5.953478     0.036342
  C      4.167765    -4.342155    -1.579372
  C      2.056549    -3.741620    -0.314566
  C      2.148056    -2.209231    -0.439524
  C      0.770082    -1.563840    -0.522815
  C      0.218823    -1.391740    -1.728460
  C     -1.099526    -0.736930    -1.998810
  C     -1.927384    -0.469397    -0.739592
  C     -3.242350     0.342384    -1.032675
  C     -3.011852     1.672267    -1.777441
  O      3.203655     0.340235    -0.808530
  O      3.970514     0.509964     1.277098
  H     -7.227047     0.545584    -0.715855
  H     -6.546871     2.392729    -1.870692
  H     -6.236502    -1.028476    -2.301929
  H     -5.713173    -1.366356    -0.652367
  H     -3.754895    -1.582922    -1.970947
  H     -4.120958    -0.182809    -2.966904
  H     -6.332655    -0.426036     1.423287
  H     -5.647705     0.874295     2.419693
  H     -7.173075     1.137527     1.547986
  H     -5.030070     3.077192     1.287478
  H     -4.802749     3.180809    -0.467619
  H     -6.442397     3.102767     0.232510
  H     -4.108512    -0.444547     0.734624
  H     -2.702779     2.248195     0.930952
  H     -3.573518     1.491193     2.257356
  H     -1.196390     0.885616     2.391305
  H     -2.229268    -0.517690     2.126817
  H     -0.796515     1.964474    -0.601705
  H      0.176893     1.828179     0.846233
  H      0.680870     0.999427    -0.641129
  H      0.005571    -3.174411     1.631808
  H     -1.392438    -2.218489     2.104032
  H     -1.297704    -2.934961     0.473209
  H      0.445013    -0.735856     2.833814
  H      1.285563     0.319187     1.709661
  H      2.005721    -2.600352     2.282986
  H      2.887531    -1.161388     2.788475
  H      4.918790    -1.946062     1.667203
  H      4.994861    -2.101724    -0.085087
  H      3.722915    -4.105741     1.858225
  H      5.220223    -4.318331     0.952850
  H      2.632299    -6.093705     0.987700
  H      2.568029    -6.416470    -0.761672
  H      4.122356    -6.503615     0.103247
  H      5.136480    -4.864392    -1.527219
  H      3.585385    -4.795359    -2.397120
  H      4.368821    -3.298573    -1.860398
  H      1.482953    -4.016612     0.583907
  H      1.470569    -4.117134    -1.169620
  H      2.642869    -1.987590    -1.396218
  H      0.797411    -1.687695    -2.611251
  H     -0.888567     0.207886    -2.529370
  H     -1.675575    -1.343983    -2.716845
  H     -2.313786    -1.443512    -0.400711
  H     -2.339373     1.537638    -2.636179
  H     -3.966575     2.037747    -2.172615
  H     -2.583056     2.458950    -1.143205
  H      4.115529     1.441789     0.999854
  C      2.577989     3.475818     0.684907
  O      3.742178     3.138696     0.745018
  O      1.931187     3.788414    -0.412740
  O      1.770487     3.581593     1.726827
  C      2.315721     3.206126     2.983717
  H      2.627946     2.151764     2.970075
  H      3.180894     3.834556     3.237787
  H      1.513632     3.353020     3.714680
  C      2.630398     3.564734    -1.636779
  H      3.495822     4.238133    -1.711286
  H      1.910262     3.784568    -2.431592
  H      2.964162     2.519330    -1.689257
93
complex 5 with DMC SCF Done: -1741.5289356 A.U.
  C      3.303255    -0.329610    -0.484827
  C     -6.010181     1.222970    -0.003693
  O     -6.048473     1.985509    -1.192279
  C     -5.759125    -0.217727    -0.408777
  C     -4.412583    -0.412785    -1.115592
  C     -4.950234     1.688695     1.051416
  C     -5.550542     1.398565     2.438605
  C     -4.732756     3.204927     0.943650
  C     -3.625593     0.862351     0.926394
  C     -2.439773     1.500565     1.653119
  C     -1.280417     0.521012     1.799076
  C     -0.792625    -0.068914     0.462154
  C     -0.012456     1.023586    -0.300383
  C      0.159540    -1.315857     0.725030
  C     -0.567317    -2.504485     1.401740
  C      1.310365    -0.905016     1.681869
  C      2.603144    -1.700373     1.525435
  C      3.087171    -1.739433     0.069012
  C      4.455502    -2.451278    -0.063316
  C      4.380252    -3.955377     0.183463
  C      3.352660    -4.669675    -0.713930
  C      3.217946    -6.128705    -0.265718
  C      3.802076    -4.648572    -2.182235
  C      1.993365    -3.965251    -0.549061
  C      2.024421    -2.447310    -0.799894
  C      0.650602    -1.817848    -0.637965
  C     -0.173092    -1.767678    -1.689800
  C     -1.552058    -1.177207    -1.696890
  C     -2.010934    -0.571727    -0.358341
  C     -3.228255     0.405274    -0.507389
  C     -2.946185     1.607676    -1.428627
  O      3.161247    -0.028297    -1.646470
  O      3.708985     0.542026     0.435253
  H     -7.002677     1.285586     0.484901
  H     -6.284303     2.890126    -0.972410
  H     -6.576393    -0.558635    -1.061921
  H     -5.805891    -0.839893     0.498824
  H     -4.183702    -1.489101    -1.090797
  H     -4.522288    -0.152558    -2.178640
  H     -5.864239     0.346390     2.527865
  H     -4.824421     1.596279     3.241368
  H     -6.433882     2.029067     2.627493
  H     -4.139512     3.579688     1.789902
  H     -4.216704     3.497124     0.020181
  H     -5.698905     3.737743     0.984983
  H     -3.827480    -0.079849     1.468909
  H     -2.111962     2.409821     1.124531
  H     -2.745321     1.833762     2.657869
  H     -0.440423     1.016201     2.311645
  H     -1.610954    -0.289662     2.467036
  H     -0.485073     2.007214    -0.195229
  H      1.009026     1.119642     0.085001
  H      0.077316     0.815237    -1.372796
  H      0.169513    -3.251215     1.731214
  H     -1.124918    -2.192636     2.297630
  H     -1.257319    -3.020340     0.721615
  H      0.952087    -1.002329     2.718679
  H      1.562291     0.154978     1.559358
  H      2.464257    -2.733734     1.878678
  H      3.379578    -1.256950     2.165887
  H      5.168991    -1.987523     0.636546
  H      4.846983    -2.264745    -1.076410
  H      4.120469    -4.145577     1.238794
  H      5.378302    -4.399957     0.031756
  H      2.898857    -6.193721     0.786816
  H      2.472795    -6.662556    -0.876787
  H      4.177262    -6.662322    -0.360782
  H      4.770916    -5.159851    -2.299526
  H      3.068348    -5.169736    -2.817341
  H      3.914785    -3.629907    -2.579818
  H      1.615577    -4.174506     0.464676
  H      1.257328    -4.409756    -1.239081
  H      2.316187    -2.287887    -1.847745
  H      0.184863    -2.151428    -2.652352
  H     -1.578662    -0.418048    -2.496801
  H     -2.269962    -1.946910    -2.027148
  H     -2.432250    -1.396317     0.237731
  H     -2.469702     1.288389    -2.366069
  H     -3.891380     2.093131    -1.697037
  H     -2.289784     2.359800    -0.975260
  H      3.673422     1.437529     0.044971
  C      1.926624     3.583611     0.074455
  O      1.078365     4.322925    -0.339636
  O      2.101335     3.218901     1.337659
  O      2.854752     2.970647    -0.663442
  C      2.753924     3.118295    -2.079514
  H      1.705412     3.035123    -2.392150
  H      3.153480     4.095238    -2.384875
  H      3.335644     2.292805    -2.501230
  C      1.138700     3.705259     2.259004
  H      1.130454     4.804177     2.274441
  H      1.432611     3.312744     3.238205
  H      0.134420     3.343275     1.993998
93
complex 6 with DMC SCF Done: -1741.5289368 A.U.
  C      3.280767     0.165094    -0.641857
  C     -6.039514     1.673585    -0.155674
  O     -6.085112     2.418269    -1.355264
  C     -5.781548     0.228457    -0.540088
  C     -4.435939     0.030547    -1.247866
  C     -4.979325     2.160688     0.889509
  C     -5.574258     1.887931     2.282511
  C     -4.770496     3.676319     0.758520
  C     -3.650504     1.339809     0.773038
  C     -2.466270     1.995071     1.487061
  C     -1.300873     1.024409     1.643811
  C     -0.813629     0.417597     0.314269
  C     -0.042059     1.502890    -0.466991
  C      0.146355    -0.819910     0.592836
  C     -0.571891    -2.002226     1.289536
  C      1.297715    -0.388360     1.539848
  C      2.594448    -1.178806     1.391386
  C      3.074248    -1.237277    -0.065807
  C      4.446022    -1.943643    -0.191702
  C      4.379810    -3.444236     0.078051
  C      3.353218    -4.177814    -0.804823
  C      3.227651    -5.630343    -0.333394
  C      3.797966    -4.177519    -2.274715
  C      1.990689    -3.478128    -0.646673
  C      2.012803    -1.964027    -0.920572
  C      0.636100    -1.339587    -0.763968
  C     -0.190999    -1.309832    -1.813911
  C     -1.573384    -0.727458    -1.825519
  C     -2.031556    -0.104252    -0.494881
  C     -3.254524     0.863896    -0.654969
  C     -2.981177     2.054274    -1.594308
  O      3.134412     0.447404    -1.807731
  O      3.683477     1.053407     0.263482
  H     -7.031033     1.738026     0.334669
  H     -6.324497     3.324909    -1.147916
  H     -6.598733    -0.126741    -1.185681
  H     -5.822132    -0.380385     0.376806
  H     -4.201004    -1.044011    -1.208063
  H     -4.550024     0.274653    -2.314269
  H     -5.881858     0.835484     2.388246
  H     -4.847077     2.101547     3.080228
  H     -6.460578     2.516283     2.464475
  H     -4.176695     4.066903     1.597195
  H     -4.258940     3.957421    -0.170893
  H     -5.739419     4.204434     0.795013
  H     -3.845806     0.404598     1.329865
  H     -2.145138     2.898529     0.944619
  H     -2.770943     2.340966     2.487778
  H     -0.462222     1.531790     2.146559
  H     -1.624759     0.221704     2.324543
  H     -0.520442     2.485117    -0.375796
  H      0.979878     1.610980    -0.085969
  H      0.045965     1.278382    -1.536284
  H      0.170031    -2.739759     1.628166
  H     -1.128746    -1.679868     2.182163
  H     -1.260880    -2.532094     0.619228
  H      0.943109    -0.472082     2.579101
  H      1.543325     0.671040     1.400658
  H      2.462330    -2.207427     1.760719
  H      3.370351    -0.721505     2.022648
  H      5.159141    -1.465510     0.498808
  H      4.833357    -1.770271    -1.208719
  H      4.124656    -3.619797     1.137029
  H      5.379787    -3.885607    -0.070294
  H      2.912176    -5.680551     0.721038
  H      2.483463    -6.177621    -0.933663
  H      4.189493    -6.160322    -0.423150
  H      4.769172    -4.685425    -2.386978
  H      3.065101    -4.712623    -2.899138
  H      3.903933    -3.164740    -2.688818
  H      1.616836    -3.674008     0.371167
  H      1.255077    -3.936959    -1.327716
  H      2.300490    -1.819067    -1.971614
  H      0.166181    -1.706099    -2.771666
  H     -1.607189     0.019059    -2.636975
  H     -2.287779    -1.506366    -2.141502
  H     -2.446600    -0.921979     0.114902
  H     -2.503084     1.724327    -2.527241
  H     -3.929709     2.529483    -1.869193
  H     -2.329506     2.817299    -1.152451
  H      3.641910     1.942414    -0.140899
  C      1.884869     4.079759    -0.145240
  O      1.031904     4.807137    -0.570621
  O      2.815047     3.458996    -0.874003
  O      2.063803     3.738160     1.123833
  C      1.099479     4.234460     2.038083
  H      1.082251     5.333352     2.032220
  H      0.097585     3.859196     1.782610
  H      1.398852     3.863306     3.023935
  C      2.711146     3.581800    -2.292238
  H      1.662717     3.486655    -2.601714
  H      3.297271     2.752791    -2.700759
  H      3.104058     4.555869    -2.614890
93
complex 7 with DMC SCF Done: -1741.52467751 A.U.
  C      4.481264    -2.370115    -0.121877
  C     -5.159591    -1.494320     0.389792
  O     -5.350350    -2.486959     1.377817
  C     -4.419595    -0.342033     1.040159
  C     -3.019090    -0.724704     1.536143
  C     -4.403328    -1.970069    -0.896770
  C     -4.980906    -1.160228    -2.071642
  C     -4.692133    -3.454790    -1.157987
  C     -2.874745    -1.640531    -0.814698
  C     -2.022833    -2.402403    -1.831706
  C     -0.651756    -1.754536    -1.980056
  C      0.149242    -1.676877    -0.665445
  C      0.656169    -3.092522    -0.308737
  C      1.394923    -0.695038    -0.829878
  C      0.980340     0.716498    -1.307397
  C      2.371429    -1.260535    -1.893310
  C      3.780354    -0.677190    -1.843032
  C      4.416970    -0.882428    -0.461022
  C      5.889759    -0.400153    -0.421011
  C      6.035827     1.117928    -0.428033
  C      5.251059     1.808274     0.701524
  C      5.327137     3.327242     0.514528
  C      5.836829     1.455640     2.076311
  C      3.782433     1.362384     0.594351
  C      3.568340    -0.162210     0.609634
  C      2.093572    -0.540601     0.529311
  C      1.419692    -0.694826     1.673330
  C     -0.015019    -1.097605     1.793959
  C     -0.766801    -1.111198     0.462020
  C     -2.226022    -1.686855     0.594838
  C     -2.300804    -3.103453     1.199135
  O      4.250806    -2.861511     0.952477
  O      4.902562    -3.117154    -1.156522
  H     -6.154339    -1.131894     0.063572
  H     -5.895331    -3.187565     1.011184
  H     -5.017609     0.049599     1.876489
  H     -4.354460     0.472187     0.304835
  H     -2.449548     0.206473     1.675783
  H     -3.099437    -1.180381     2.534348
  H     -4.934962    -0.078269    -1.868570
  H     -4.423282    -1.349708    -3.001560
  H     -6.034535    -1.423298    -2.256484
  H     -4.316737    -3.763257    -2.144076
  H     -4.237889    -4.114059    -0.407111
  H     -5.780482    -3.640523    -1.168882
  H     -2.805945    -0.577988    -1.108714
  H     -1.921527    -3.459990    -1.541405
  H     -2.516952    -2.407312    -2.816447
  H     -0.064408    -2.290613    -2.742417
  H     -0.817751    -0.742468    -2.377752
  H     -0.138679    -3.711258     0.117982
  H      1.021458    -3.624726    -1.199097
  H      1.475262    -3.062706     0.423343
  H      1.867613     1.344006    -1.456639
  H      0.470629     0.679873    -2.281270
  H      0.338955     1.243738    -0.589960
  H      1.944139    -1.091231    -2.893921
  H      2.464261    -2.349486    -1.787512
  H      3.769154     0.398616    -2.075433
  H      4.402167    -1.155131    -2.614186
  H      6.429942    -0.838334    -1.274671
  H      6.366570    -0.805259     0.486756
  H      5.686830     1.519373    -1.394923
  H      7.104923     1.380353    -0.356775
  H      4.921072     3.628539    -0.464314
  H      4.749430     3.850196     1.293105
  H      6.368985     3.681496     0.571207
  H      6.887924     1.778607     2.146082
  H      5.275212     1.965124     2.875179
  H      5.806138     0.378119     2.291865
  H      3.366633     1.798753    -0.326139
  H      3.194984     1.795299     1.420505
  H      3.919656    -0.529482     1.584486
  H      1.964884    -0.576121     2.616801
  H     -0.035555    -2.095604     2.265672
  H     -0.522074    -0.431053     2.511041
  H     -0.937415    -0.057064     0.193539
  H     -1.658966    -3.195329     2.086498
  H     -3.328544    -3.308429     1.519811
  H     -2.005497    -3.892991     0.496085
  H      4.952372    -4.028225    -0.833642
  C     -2.589010     2.604337     0.300317
  O     -1.396377     2.559529     0.457737
  O     -3.483861     2.839154     1.248248
  O     -3.226461     2.424238    -0.850433
  C     -2.407063     2.182203    -1.982628
  H     -1.705790     3.013282    -2.143732
  H     -1.832237     1.254625    -1.857017
  H     -3.088701     2.088316    -2.834844
  C     -2.970122     3.023075     2.557298
  H     -2.480865     2.105900     2.916301
  H     -3.832813     3.257916     3.189800
  H     -2.243421     3.847135     2.581328
93
complex 8 with DMC SCF Done: -1741.5204534 A.U.
  C      4.416972    -2.097867     0.246428
  C     -5.302487    -1.349018     0.414769
  O     -5.562990    -2.326839     1.399436
  C     -4.576208    -0.208532     1.105342
  C     -3.226334    -0.634333     1.694020
  C     -4.483409    -1.850740    -0.823392
  C     -4.999445    -1.064098    -2.041582
  C     -4.761370    -3.339452    -1.076342
  C     -2.961172    -1.524098    -0.662230
  C     -2.060000    -2.281900    -1.638681
  C     -0.695072    -1.611604    -1.728349
  C      0.041844    -1.527376    -0.376778
  C      0.568649    -2.937726    -0.031405
  C      1.259242    -0.503948    -0.463458
  C      0.808639     0.921202    -0.871021
  C      2.269981    -0.984222    -1.533998
  C      3.660931    -0.367157    -1.423267
  C      4.276308    -0.605345    -0.037669
  C      5.726535    -0.060544     0.051735
  C      5.805140     1.461436     0.107672
  C      4.971295     2.069128     1.249301
  C      4.981079     3.596327     1.124730
  C      5.549823     1.686717     2.619224
  C      3.526291     1.562768     1.098800
  C      3.378366     0.030920     1.047997
  C      1.921121    -0.395311     0.918085
  C      1.209828    -0.600417     2.032930
  C     -0.219245    -1.044107     2.088770
  C     -0.925362    -1.010812     0.730405
  C     -2.386974    -1.587211     0.780944
  C     -2.486194    -3.007661     1.367976
  O      4.287493    -2.621459     1.324124
  O      4.796581    -2.803829    -0.828909
  H     -6.271010    -0.970963     0.030991
  H     -6.079960    -3.033996     1.006129
  H     -5.217663     0.199361     1.901063
  H     -4.436172     0.601584     0.372196
  H     -2.658645     0.283283     1.914249
  H     -3.397497    -1.123752     2.663724
  H     -4.959384     0.022243    -1.862884
  H     -4.400139    -1.273804    -2.940395
  H     -6.044355    -1.328112    -2.269905
  H     -4.336855    -3.660409    -2.038439
  H     -4.345264    -3.988273    -0.295444
  H     -5.847943    -3.525098    -1.141137
  H     -2.871865    -0.460542    -0.951694
  H     -1.957332    -3.336069    -1.336813
  H     -2.509055    -2.297667    -2.644390
  H     -0.063666    -2.139416    -2.460825
  H     -0.861372    -0.603990    -2.136355
  H     -0.237614    -3.578090     0.341120
  H      0.987315    -3.437585    -0.917761
  H      1.354249    -2.912907     0.735819
  H      1.679236     1.544566    -1.112471
  H      0.175895     0.914575    -1.768863
  H      0.266719     1.433906    -0.066031
  H      1.857876    -0.771432    -2.532634
  H      2.386007    -2.075202    -1.483130
  H      3.624156     0.716404    -1.612676
  H      4.313694    -0.793329    -2.198985
  H      6.301070    -0.439400    -0.808161
  H      6.203071    -0.480398     0.952591
  H      5.456552     1.887034    -0.848841
  H      6.860232     1.766109     0.210443
  H      4.577589     3.918971     0.151664
  H      4.368282     4.060763     1.913480
  H      6.004589     3.994289     1.214104
  H      6.583441     2.054113     2.721415
  H      4.952352     2.136579     3.427758
  H      5.565837     0.600842     2.790226
  H      3.102705     2.016955     0.190447
  H      2.909542     1.933528     1.933862
  H      3.727497    -0.362159     2.013602
  H      1.716877    -0.490452     2.999495
  H     -0.219906    -2.059173     2.521167
  H     -0.766120    -0.428406     2.821461
  H     -1.091331     0.050227     0.486113
  H     -1.923229    -3.106102     2.304795
  H     -3.533518    -3.230920     1.601002
  H     -2.120875    -3.791961     0.691718
  H      4.911510    -3.718044    -0.532474
  C      0.396080    -4.977490     2.682485
  O     -0.221213    -4.347250     3.495284
  O      1.717885    -4.951078     2.529593
  O     -0.193494    -5.799900     1.819425
  C      0.576176    -6.490636     0.851233
  H      1.098028    -5.787525     0.186458
  H      1.314950    -7.151372     1.326656
  H     -0.137375    -7.088004     0.272141
  C      2.428375    -4.041410     3.363152
  H      2.191326    -3.006162     3.081062
  H      3.489744    -4.221965     3.173263
  H      2.172669    -4.209219     4.418059
93
complex 9 with DMC SCF Done: -1741.51751176 A.U.
  C      4.313687    -2.197577    -0.483737
  C     -5.227659    -1.377387     0.862332
  O     -5.387123    -2.498949     1.707867
  C     -4.406911    -0.356502     1.629429
  C     -3.006796    -0.868089     1.986833
  C     -4.565532    -1.682842    -0.524339
  C     -5.201520    -0.720066    -1.542440
  C     -4.896747    -3.116043    -0.961566
  C     -3.028822    -1.387155    -0.491221
  C     -2.262144    -1.994470    -1.664910
  C     -0.894805    -1.342582    -1.815284
  C     -0.009951    -1.455562    -0.557631
  C      0.531090    -2.900309    -0.470280
  C      1.209423    -0.433778    -0.643096
  C      0.753192     1.037235    -0.804155
  C      2.081363    -0.777947    -1.877342
  C      3.504261    -0.228938    -1.836307
  C      4.243625    -0.673506    -0.566734
  C      5.721250    -0.205195    -0.563132
  C      5.884502     1.294253    -0.335093
  C      5.196686     1.791962     0.948894
  C      5.271613     3.321508     1.001828
  C      5.886754     1.225208     2.198004
  C      3.719754     1.362797     0.892281
  C      3.496943    -0.144939     0.677943
  C      2.020493    -0.517451     0.658408
  C      1.438405    -0.877866     1.807047
  C      0.016253    -1.318207     1.961502
  C     -0.837098    -1.090922     0.711436
  C     -2.293210    -1.668068     0.848452
  C     -2.346327    -3.164238     1.215988
  O      4.224020    -2.849141     0.524047
  O      4.565034    -2.772407    -1.671077
  H     -6.228022    -0.947116     0.658819
  H     -6.002039    -3.110892     1.296513
  H     -4.945788    -0.073647     2.546175
  H     -4.335599     0.555523     1.016063
  H     -2.401265     0.004351     2.276700
  H     -3.076116    -1.498892     2.885173
  H     -5.116696     0.326796    -1.210318
  H     -4.714931    -0.794778    -2.526594
  H     -6.271386    -0.941810    -1.683214
  H     -4.554629    -3.310429    -1.988098
  H     -4.433322    -3.866794    -0.311044
  H     -5.988680    -3.279973    -0.957433
  H     -2.950248    -0.292775    -0.626095
  H     -2.163655    -3.082406    -1.535973
  H     -2.826080    -1.848985    -2.600908
  H     -0.365058    -1.780741    -2.675987
  H     -1.072435    -0.286317    -2.065751
  H     -0.217323    -3.597036    -0.082387
  H      0.816640    -3.288652    -1.457305
  H      1.407440    -2.976715     0.187218
  H      1.613830     1.680683    -1.028657
  H      0.047332     1.165417    -1.636451
  H      0.292612     1.435303     0.109442
  H      1.575581    -0.406364    -2.782421
  H      2.150451    -1.866756    -1.997582
  H      3.501347     0.871015    -1.879834
  H      4.052936    -0.571781    -2.725812
  H      6.189600    -0.498000    -1.515979
  H      6.259276    -0.752855     0.227839
  H      5.469162     1.848004    -1.194492
  H      6.958941     1.542090    -0.303720
  H      4.791028     3.774367     0.119853
  H      4.763977     3.710950     1.898591
  H      6.317865     3.665965     1.029770
  H      6.942690     1.537508     2.234556
  H      5.394960     1.596610     3.110925
  H      5.864276     0.126889     2.238396
  H      3.231119     1.940157     0.092697
  H      3.208904     1.651909     1.825565
  H      3.928420    -0.664993     1.544926
  H      2.056351    -0.924075     2.711060
  H      0.035591    -2.389453     2.226835
  H     -0.433572    -0.815532     2.833651
  H     -1.012430    -0.005618     0.640171
  H     -1.675026    -3.393594     2.054895
  H     -3.361757    -3.425549     1.536692
  H     -2.064027    -3.826685     0.387559
  H      4.620032    -3.725259    -1.508378
  C     -1.221933    -5.602072    -2.005495
  O     -0.637386    -6.059075    -1.066561
  O     -2.547984    -5.656536    -2.182342
  O     -0.610856    -4.970153    -3.000966
  C     -1.343355    -4.492084    -4.116796
  H     -1.853970    -5.314803    -4.637234
  H     -2.085232    -3.741182    -3.813276
  H     -0.604551    -4.033381    -4.783627
  C     -3.274643    -6.338484    -1.171829
  H     -2.959817    -7.389773    -1.111278
  H     -4.329630    -6.271864    -1.458967
  H     -3.116433    -5.865185    -0.192504
105
complex with 2 DMC SCF Done: -2085.16832568 A.U.
  C      3.271295    -0.065467     0.420279
  C     -6.162556     0.486602    -1.666949
  O     -6.076809     1.350147    -2.778858
  C     -5.534122    -0.840185    -2.057152
  C     -4.045501    -0.718256    -2.396020
  C     -5.514830     1.036096    -0.350039
  C     -6.391947     0.530507     0.809185
  C     -5.553127     2.570730    -0.332925
  C     -4.075953     0.453660    -0.149221
  C     -3.252109     1.193573     0.906254
  C     -2.064737     0.345920     1.343748
  C     -1.111794    -0.019234     0.189021
  C     -0.306801     1.242433    -0.195019
  C     -0.107956    -1.173525     0.634190
  C     -0.840154    -2.452741     1.108086
  C      0.757601    -0.681764     1.822380
  C      2.033294    -1.485141     2.059221
  C      2.918978    -1.503177     0.803448
  C      4.270531    -2.214953     1.055875
  C      4.149369    -3.729920     1.182479
  C      3.454706    -4.386677    -0.023454
  C      3.230109    -5.873782     0.270036
  C      4.314572    -4.263404    -1.289551
  C      2.090787    -3.700599    -0.214278
  C      2.150356    -2.168416    -0.358792
  C      0.766814    -1.564086    -0.566276
  C      0.312941    -1.425784    -1.816038
  C     -0.994960    -0.811580    -2.205445
  C     -1.932203    -0.549737    -1.024188
  C     -3.239418     0.220134    -1.439598
  C     -2.986741     1.542068    -2.191059
  O      3.169000     0.400723    -0.690018
  O      3.744403     0.632145     1.450520
  H     -7.232734     0.301743    -1.446011
  H     -6.708387     2.072672    -2.651011
  H     -6.079732    -1.263459    -2.914637
  H     -5.676728    -1.543981    -1.221884
  H     -3.618277    -1.733140    -2.386484
  H     -3.943284    -0.356912    -3.429995
  H     -6.500923    -0.565610     0.783605
  H     -5.966529     0.798993     1.787959
  H     -7.403830     0.963381     0.752453
  H     -5.280733     2.956344     0.660515
  H     -4.872429     3.018291    -1.066437
  H     -6.566340     2.935058    -0.561544
  H     -4.234452    -0.559420     0.264809
  H     -2.912001     2.169410     0.525970
  H     -3.872360     1.413748     1.789521
  H     -1.502585     0.868092     2.134237
  H     -2.473963    -0.565343     1.804850
  H     -0.885690     1.916902    -0.833331
  H     -0.030135     1.829240     0.691138
  H      0.616061     0.994102    -0.736864
  H     -0.126155    -3.163064     1.544560
  H     -1.582539    -2.239698     1.889648
  H     -1.340355    -2.977032     0.283599
  H      0.144460    -0.692601     2.737040
  H      1.045164     0.367874     1.665809
  H      1.795796    -2.519763     2.350199
  H      2.592970    -1.047872     2.898974
  H      4.729965    -1.791939     1.962215
  H      4.954431    -1.973495     0.225256
  H      3.581231    -3.981055     2.094738
  H      5.153355    -4.166005     1.319385
  H      2.619585    -6.012639     1.176619
  H      2.708575    -6.367285    -0.565466
  H      4.188010    -6.395624     0.425614
  H      5.289861    -4.755805    -1.147264
  H      3.814590    -4.748558    -2.142743
  H      4.508934    -3.219742    -1.574904
  H      1.451716    -3.977808     0.638109
  H      1.588561    -4.106097    -1.108059
  H      2.716102    -1.947061    -1.275406
  H      0.970609    -1.718620    -2.642767
  H     -0.765104     0.131607    -2.730914
  H     -1.492474    -1.443599    -2.959732
  H     -2.319508    -1.529302    -0.702255
  H     -2.249173     1.408372    -2.994917
  H     -3.917992     1.878029    -2.662497
  H     -2.625476     2.350749    -1.542720
  H      3.885659     1.562787     1.167454
  C      2.322293     3.547607     0.694343
  O      3.486698     3.243204     0.850021
  O      1.753856     3.821840    -0.455579
  O      1.434875     3.651230     1.669278
  C      1.892083     3.316169     2.971744
  H      2.230759     2.270485     3.005487
  H      2.719530     3.972433     3.276173
  H      1.033281     3.456519     3.636562
  C      2.549830     3.593668    -1.618058
  H      3.397702     4.292593    -1.644016
  H      1.885432     3.772962    -2.469571
  H      2.918291     2.558669    -1.620213
  C     -9.322483     1.980295    -1.805297
  O     -8.487773     2.770127    -2.186682
  O     -9.747791     0.925922    -2.472937
  O     -9.955117     2.044728    -0.645776
  C     -9.617869     3.135225     0.198451
  H     -8.584356     3.041258     0.561807
  H     -9.725126     4.090740    -0.333299
  H    -10.314146     3.088796     1.042525
  C     -9.203297     0.728791    -3.774912
  H     -9.505655     1.548628    -4.442424
  H     -9.622915    -0.217476    -4.131829
  H     -8.106185     0.677063    -3.739514
117
complex with 3 DMC SCF Done: -2428.80678432 A.U.
  C      3.191426    -0.098098     0.524504
  C     -6.170747     0.466826    -1.523064
  O     -6.053613     1.423983    -2.554751
  C     -5.548835    -0.827379    -2.017990
  C     -4.051032    -0.696882    -2.314949
  C     -5.544365     0.888107    -0.150856
  C     -6.438854     0.273917     0.940833
  C     -5.585735     2.412950     0.013426
  C     -4.106474     0.290997     0.017703
  C     -3.296594     0.953444     1.134023
  C     -2.094339     0.095038     1.507161
  C     -1.135202    -0.172918     0.331156
  C     -0.347370     1.124568     0.043112
  C     -0.117980    -1.344496     0.692226
  C     -0.831353    -2.671433     1.049945
  C      0.721286    -0.937192     1.930804
  C      2.039448    -1.687070     2.095567
  C      2.911298    -1.568967     0.837192
  C      4.300243    -2.225077     1.029665
  C      4.249718    -3.749349     1.074941
  C      3.563178    -4.373376    -0.153774
  C      3.405587    -5.881481     0.067192
  C      4.399606    -4.150832    -1.422154
  C      2.168154    -3.737862    -0.295630
  C      2.168417    -2.200245    -0.359914
  C      0.769393    -1.623949    -0.529573
  C      0.313954    -1.404157    -1.767324
  C     -1.008633    -0.795985    -2.114999
  C     -1.948154    -0.623994    -0.918391
  C     -3.258604     0.164377    -1.279826
  C     -3.005105     1.543934    -1.912875
  O      3.193952     0.372330    -0.589855
  O      3.479834     0.617798     1.605619
  H     -7.248875     0.281346    -1.341519
  H     -6.655504     2.157117    -2.361872
  H     -6.081275    -1.167575    -2.919584
  H     -5.716243    -1.599195    -1.250293
  H     -3.633610    -1.714802    -2.365038
  H     -3.919524    -0.266328    -3.318717
  H     -6.556020    -0.813368     0.805649
  H     -6.021246     0.440164     1.945360
  H     -7.445998     0.721427     0.918552
  H     -5.351985     2.700116     1.048991
  H     -4.888258     2.942300    -0.643958
  H     -6.591928     2.798586    -0.211046
  H     -4.264537    -0.752199     0.349888
  H     -2.978063     1.964997     0.836959
  H     -3.923228     1.087547     2.029978
  H     -1.540335     0.566011     2.335037
  H     -2.486380    -0.854818     1.900372
  H     -0.963815     1.864309    -0.474546
  H     -0.017900     1.605152     0.974465
  H      0.542490     0.944293    -0.575397
  H     -0.109013    -3.393235     1.453704
  H     -1.599055    -2.534139     1.824146
  H     -1.296105    -3.145814     0.175954
  H      0.107451    -1.076170     2.834451
  H      0.957260     0.134162     1.890930
  H      1.859178    -2.751680     2.309351
  H      2.582198    -1.283631     2.962823
  H      4.755504    -1.831623     1.951942
  H      4.954787    -1.906452     0.201709
  H      3.711926    -4.074987     1.981823
  H      5.274794    -4.145462     1.170658
  H      2.813381    -6.091350     0.972251
  H      2.894500    -6.354612    -0.786354
  H      4.386618    -6.368928     0.185763
  H      5.394438    -4.612635    -1.317799
  H      3.906339    -4.609231    -2.293853
  H      4.551102    -3.086997    -1.653888
  H      1.549957    -4.086004     0.546227
  H      1.674734    -4.116841    -1.205868
  H      2.725447    -1.910648    -1.262177
  H      0.979145    -1.620440    -2.611316
  H     -0.803425     0.180663    -2.586872
  H     -1.495489    -1.393757    -2.903286
  H     -2.327358    -1.626365    -0.664002
  H     -2.257375     1.496351    -2.716332
  H     -3.932125     1.915289    -2.362973
  H     -2.668418     2.291854    -1.186506
  H      3.579170     1.559474     1.345152
  C      2.116399     3.656586     0.557208
  O      3.163646     3.235147     0.997417
  O      1.840873     3.857936    -0.710240
  O      1.073673     3.998081     1.297307
  C      1.189742     3.759013     2.692305
  H      1.371444     2.692049     2.887650
  H      2.012718     4.347138     3.122048
  H      0.234121     4.065296     3.130247
  C      2.845145     3.471034    -1.651056
  H      3.733871     4.107698    -1.537371
  H      2.395711     3.623780    -2.637607
  H      3.114709     2.417141    -1.500039
  C     -9.267939     2.192139    -1.691477
  O     -8.386221     2.966798    -1.994162
  O     -9.712780     1.203337    -2.440210
  O     -9.936654     2.210774    -0.552609
  C     -9.579639     3.221899     0.379074
  H     -8.570968     3.043719     0.778159
  H     -9.610006     4.215225    -0.089291
  H    -10.316076     3.158953     1.187129
  C     -9.130604     1.062206    -3.733469
  H     -9.360908     1.940954    -4.353052
  H     -9.589099     0.168217    -4.168616
  H     -8.040514     0.943180    -3.661801
  C     -3.183944     4.713760    -2.408036
  O     -2.663736     4.561146    -3.480925
  O     -4.491498     4.773445    -2.181350
  O     -2.551078     4.842854    -1.247735
  C     -1.134830     4.754956    -1.301380
  H     -0.819503     3.833926    -1.810625
  H     -0.709449     5.616621    -1.836261
  H     -0.782152     4.741452    -0.265668
  C     -5.329579     4.561271    -3.305651
  H     -5.183065     5.351565    -4.056287
  H     -6.357204     4.583554    -2.924908
  H     -5.122543     3.584418    -3.765112
14
CH3C(=O)OCH2CH3 SCF Done: -307.719251783 A.U.
  C     -0.006213     0.440115    -0.002584
  O      1.182059     0.256947    -0.004557
  O     -0.560969     1.659542    -0.000223
  C      0.333347     2.770943    -0.000119
  C     -0.492324     4.036515     0.002668
  H      0.985645     2.709555    -0.885685
  H      0.988205     2.707327     0.883397
  H      0.168108     4.915476     0.002833
  H     -1.135617     4.086708    -0.887615
  H     -1.133061     4.084451     0.894917
  C     -1.058461    -0.636260    -0.002392
  H     -1.699488    -0.530853     0.884286
  H     -1.702288    -0.528445    -0.886748
  H     -0.577188    -1.620037    -0.004485
95
complex 1 with CH3C(=O)OCH2CH3 SCF Done: -1705.62025494 A.U.
  C      2.943309     1.580890     0.627869
  C     -6.569181     0.085436    -0.350193
  O     -6.774750     0.934328    -1.455936
  C     -5.720603    -1.078668    -0.831663
  C     -4.338788    -0.637337    -1.327315
  C     -5.912402     0.755842     0.904077
  C     -6.515111     0.064488     2.139782
  C     -6.288032     2.241404     0.971205
  C     -4.367077     0.509327     0.930132
  C     -3.612862     1.416265     1.904013
  C     -2.224823     0.856041     2.187933
  C     -1.351999     0.697395     0.927415
  C     -0.883255     2.101084     0.480810
  C     -0.083243    -0.216621     1.235546
  C     -0.471324    -1.622005     1.757609
  C      0.783126     0.450086     2.334238
  C      2.224239    -0.045717     2.405598
  C      2.938931     0.115139     1.056321
  C      4.434512    -0.283340     1.141087
  C      4.658167    -1.787079     1.265278
  C      3.985639    -2.596298     0.142049
  C      4.122802    -4.092075     0.445078
  C      4.645875    -2.309984    -1.214344
  C      2.492810    -2.223495     0.118619
  C      2.206653    -0.717024    -0.018966
  C      0.713993    -0.416626    -0.061758
  C      0.105559    -0.380057    -1.251840
  C     -1.338867    -0.063225    -1.481974
  C     -2.170636    -0.002813    -0.198431
  C     -3.652290     0.460163    -0.449486
  C     -3.776459     1.803480    -1.195965
  O      2.762075     1.991122    -0.489125
  O      3.245652     2.412781     1.638653
  H     -7.551036    -0.309603    -0.020917
  H     -7.397880     1.638195    -1.230979
  H     -6.253192    -1.607250    -1.636721
  H     -5.617364    -1.796542    -0.002776
  H     -3.703639    -1.535208    -1.380709
  H     -4.430999    -0.270468    -2.360143
  H     -6.407142    -1.030349     2.081484
  H     -6.024551     0.396920     3.067021
  H     -7.589318     0.291669     2.233241
  H     -6.003596     2.675395     1.940670
  H     -5.803579     2.830995     0.184203
  H     -7.377452     2.374178     0.866468
  H     -4.251045    -0.512261     1.336913
  H     -3.544915     2.443110     1.511663
  H     -4.161388     1.494141     2.856020
  H     -1.704496     1.494397     2.919432
  H     -2.368053    -0.118886     2.676726
  H     -1.684874     2.649210    -0.024475
  H     -0.580804     2.715261     1.341431
  H     -0.031111     2.054314    -0.210907
  H      0.419231    -2.156108     2.113357
  H     -1.162081    -1.571775     2.610479
  H     -0.922971    -2.248504     0.977558
  H      0.297421     0.296941     3.310504
  H      0.816275     1.537400     2.183402
  H      2.260653    -1.104134     2.705207
  H      2.765166     0.514270     3.182419
  H      4.894335     0.241075     1.993166
  H      4.947082     0.086068     0.237620
  H      4.269576    -2.140895     2.235570
  H      5.741693    -1.993260     1.277802
  H      3.665722    -4.345298     1.415031
  H      3.626970    -4.698973    -0.329064
  H      5.182091    -4.392856     0.482778
  H      5.713253    -2.582090    -1.192578
  H      4.164702    -2.901943    -2.008839
  H      4.579427    -1.252905    -1.508772
  H      2.031925    -2.617705     1.037140
  H      1.989717    -2.741324    -0.714524
  H      2.608034    -0.395559    -0.990702
  H      0.713428    -0.530409    -2.151474
  H     -1.378055     0.902683    -2.014914
  H     -1.770252    -0.793711    -2.186252
  H     -2.296778    -1.041011     0.146493
  H     -3.116835     1.834735    -2.074379
  H     -4.803574     1.921486    -1.560352
  H     -3.535905     2.673948    -0.571775
  H      3.267317     3.304464     1.262764
  C    -10.093062     2.318509    -1.486194
  O    -11.018841     2.890067    -1.990113
  O     -8.880165     2.892591    -1.334419
  C    -10.093292     0.909520    -0.964191
  H     -9.352838     0.318148    -1.522883
  H     -9.794910     0.897242     0.094267
  H    -11.092234     0.475865    -1.077938
  C     -8.716199     4.210875    -1.870419
  H     -8.965081     4.186061    -2.942355
  H     -9.439929     4.882438    -1.384239
  C     -7.290151     4.648747    -1.634671
  H     -6.579000     3.947337    -2.095342
  H     -7.131826     5.641151    -2.080166
  H     -7.067587     4.714864    -0.560566
95
complex 2 with CH3C(=O)OCH2CH3 SCF Done: -1705.62105629 A.U.
  C      3.172310     1.359463     0.752561
  C     -6.336471     0.518899    -0.864212
  O     -6.401993     1.348577    -2.000711
  C     -5.543589    -0.721505    -1.239025
  C     -4.103785    -0.398185    -1.652136
  C     -5.723770     1.193772     0.410448
  C     -6.457826     0.595552     1.623776
  C     -6.001126     2.703354     0.394986
  C     -4.205813     0.839509     0.556233
  C     -3.455604     1.731112     1.547164
  C     -2.136131     1.086163     1.952773
  C     -1.191971     0.809276     0.766177
  C     -0.587806     2.154592     0.302842
  C     -0.021559    -0.181908     1.199190
  C     -0.551576    -1.532746     1.740747
  C      0.812846     0.463820     2.334295
  C      2.202657    -0.134046     2.530020
  C      3.022275    -0.082459     1.232735
  C      4.472521    -0.587825     1.442381
  C      4.569292    -2.097465     1.637936
  C      3.917713    -2.900523     0.498009
  C      3.915985    -4.388322     0.864646
  C      4.693848    -2.721811    -0.814749
  C      2.463964    -2.418025     0.349536
  C      2.306365    -0.901469     0.136373
  C      0.848222    -0.492752    -0.027692
  C      0.329916    -0.460195    -1.259893
  C     -1.066742    -0.048770    -1.606096
  C     -1.980352     0.123952    -0.390061
  C     -3.401619     0.682182    -0.765224
  C     -3.373942     1.998786    -1.566214
  O      3.114935     1.732630    -0.390301
  O      3.454597     2.210369     1.753380
  H     -7.367523     0.211435    -0.596799
  H     -7.128437     1.978361    -1.866095
  H     -6.056177    -1.249625    -2.058021
  H     -5.546658    -1.407463    -0.377004
  H     -3.532449    -1.339457    -1.632499
  H     -4.100824    -0.063956    -2.700168
  H     -6.420177    -0.505848     1.615177
  H     -6.013359     0.934045     2.572028
  H     -7.517467     0.897114     1.627491
  H     -5.735288     3.159433     1.359932
  H     -5.443832     3.226155    -0.391632
  H     -7.072885     2.893615     0.227402
  H     -4.192538    -0.169830     1.008268
  H     -3.285441     2.732480     1.121756
  H     -4.062028     1.889406     2.452884
  H     -1.621451     1.717706     2.694257
  H     -2.385180     0.146897     2.468304
  H     -1.309424     2.737255    -0.278556
  H     -0.300117     2.781238     1.159530
  H      0.303778     2.016717    -0.324037
  H      0.265714    -2.110080     2.192441
  H     -1.305586    -1.396615     2.528102
  H     -0.981401    -2.160822     0.949744
  H      0.248358     0.387523     3.276635
  H      0.940077     1.538491     2.147385
  H      2.135922    -1.179369     2.868201
  H      2.728361     0.415008     3.324915
  H      4.910320    -0.063753     2.306254
  H      5.074699    -0.296678     0.565991
  H      4.086128    -2.380061     2.588916
  H      5.629890    -2.383548     1.738425
  H      3.372132    -4.565636     1.806257
  H      3.431124    -4.988210     0.078162
  H      4.943223    -4.765900     0.992298
  H      5.732507    -3.072091    -0.703474
  H      4.226105    -3.308660    -1.620985
  H      4.730996    -1.675982    -1.151303
  H      1.908811    -2.737692     1.244628
  H      1.983181    -2.931036    -0.499623
  H      2.799624    -0.651727    -0.813924
  H      0.986743    -0.691524    -2.106465
  H     -0.996115     0.895080    -2.174089
  H     -1.501053    -0.773944    -2.314072
  H     -2.207820    -0.887439    -0.018135
  H     -2.657791     1.944690    -2.398364
  H     -4.363487     2.180678    -2.001835
  H     -3.108455     2.873362    -0.958231
  H      3.572846     3.081022     1.347372
  C     -9.748321     1.781497    -2.012473
  O     -8.904809     2.531598    -1.570723
  O    -11.046404     1.972980    -1.808876
  C     -9.470551     0.549715    -2.824907
  H     -9.798315    -0.335124    -2.259988
  H    -10.050477     0.577492    -3.757543
  H     -8.396038     0.483688    -3.032523
  C    -11.426771     3.110752    -1.028588
  H    -10.960209     3.032381    -0.034234
  H    -11.025253     4.019231    -1.503336
  C    -12.934484     3.135428    -0.944140
  H    -13.316015     2.221517    -0.466918
  H    -13.259903     3.999421    -0.347526
  H    -13.382303     3.217185    -1.944785
95
complex 3 with CH3C(=O)OCH2CH3 SCF Done: -1705.62800128 A.U.
  C      3.192547     1.351799     1.113405
  C     -6.393803     1.164180     0.041611
  O     -6.480810     2.273083    -0.830292
  C     -5.680929     0.058330    -0.715678
  C     -4.249649     0.436354    -1.114680
  C     -5.676277     1.446229     1.405157
  C     -6.363566     0.559322     2.458712
  C     -5.884188     2.909843     1.820076
  C     -4.169449     1.025891     1.347303
  C     -3.325080     1.590146     2.491446
  C     -2.016056     0.821093     2.616846
  C     -1.154428     0.854058     1.339768
  C     -0.524083     2.258632     1.212603
  C      0.003043    -0.238311     1.414561
  C     -0.540820    -1.673301     1.617912
  C      0.927448     0.073540     2.619948
  C      2.320971    -0.543251     2.547734
  C      3.041875    -0.167092     1.246720
  C      4.491214    -0.713526     1.212617
  C      4.569823    -2.225687     1.025499
  C      3.814914    -2.723982    -0.220354
  C      3.807421    -4.256268    -0.228051
  C      4.493463    -2.232407    -1.507121
  C      2.364661    -2.215316    -0.132392
  C      2.232227    -0.692203     0.041296
  C      0.781954    -0.231666     0.090727
  C      0.192507     0.141899    -1.050179
  C     -1.203485     0.665641    -1.179226
  C     -2.036263     0.529207     0.097642
  C     -3.448918     1.211331    -0.017477
  C     -3.403078     2.696364    -0.430433
  O      3.161856     1.936632     0.053113
  O      3.425422     1.959827     2.265500
  H     -7.421250     0.824623     0.279117
  H     -7.006013     2.957249    -0.407990
  H     -6.262385    -0.199226    -1.613653
  H     -5.674709    -0.841239    -0.080299
  H     -3.725352    -0.493801    -1.383147
  H     -4.282565     1.039844    -2.033752
  H     -6.375037    -0.497267     2.147302
  H     -5.846412     0.612595     3.428500
  H     -7.407132     0.872748     2.620718
  H     -5.538998     3.079693     2.849922
  H     -5.353757     3.617132     1.170107
  H     -6.957970     3.166665     1.807850
  H     -4.178009    -0.068113     1.506629
  H     -3.132398     2.664652     2.343998
  H     -3.871355     1.511149     3.444652
  H     -1.431986     1.207895     3.466680
  H     -2.277985    -0.216685     2.870101
  H     -1.249314     2.993470     0.848649
  H     -0.165303     2.628025     2.184076
  H      0.327875     2.259521     0.518056
  H      0.285328    -2.365216     1.826614
  H     -1.224119    -1.740106     2.475797
  H     -1.056473    -2.056959     0.727712
  H      0.429053    -0.262161     3.542896
  H      1.059694     1.157061     2.726757
  H      2.267101    -1.640516     2.622175
  H      2.911189    -0.202151     3.410594
  H      5.003852    -0.417561     2.141460
  H      5.030513    -0.217048     0.389618
  H      4.155522    -2.732425     1.913951
  H      5.628275    -2.531026     0.967130
  H      3.331541    -4.656529     0.681488
  H      3.252300    -4.644427    -1.096906
  H      4.832747    -4.656898    -0.276080
  H      5.527618    -2.607452    -1.568510
  H      3.950352    -2.598562    -2.392796
  H      4.534085    -1.136186    -1.577497
  H      1.873398    -2.741958     0.699996
  H      1.809852    -2.505232    -1.040207
  H      2.666389    -0.222775    -0.852348
  H      0.787657     0.129434    -1.970415
  H     -1.126746     1.725264    -1.480318
  H     -1.709239     0.168461    -2.023407
  H     -2.288068    -0.538238     0.199499
  H     -2.724395     2.854891    -1.280367
  H     -4.400918     3.015097    -0.753017
  H     -3.081294     3.364812     0.378967
  H      3.576357     2.923986     2.118508
  C      3.731681     5.670672     1.580242
  O      3.953514     4.600925     2.106196
  O      2.693643     5.911268     0.800987
  C      4.618071     6.874619     1.731861
  H      5.141836     7.053539     0.781289
  H      4.016863     7.766704     1.951326
  H      5.351944     6.695735     2.524751
  C      1.778572     4.832239     0.541466
  H      2.335520     3.982272     0.120014
  H      1.347404     4.503244     1.500166
  C      0.716075     5.340728    -0.402493
  H      1.163343     5.676427    -1.348948
  H      0.008508     4.530005    -0.624646
  H      0.157473     6.179646     0.037374
95
complex 4 with CH3C(=O)OCH2CH3 SCF Done: -1705.6237951 A.U.
  C      3.300656     1.285984     0.855849
  C     -6.294295     1.079543    -0.128259
  O     -6.382756     2.061291    -1.140575
  C     -5.598559    -0.124708    -0.736968
  C     -4.168524     0.182745    -1.196611
  C     -5.559274     1.535156     1.178154
  C     -6.244466     0.805351     2.347325
  C     -5.747579     3.043444     1.394731
  C     -4.057356     1.093915     1.163495
  C     -3.195501     1.795631     2.214767
  C     -1.895732     1.030901     2.429771
  C     -1.044600     0.891417     1.152497
  C     -0.403350     2.264183     0.844574
  C      0.101165    -0.196987     1.359550
  C     -0.454373    -1.584840     1.760740
  C      1.045136     0.261107     2.500506
  C      2.422299    -0.395427     2.506576
  C      3.141090    -0.201995     1.163874
  C      4.582355    -0.769186     1.189938
  C      4.635519    -2.293743     1.192208
  C      3.864338    -2.930999     0.022152
  C      3.833776    -4.451919     0.206209
  C      4.540869    -2.615024    -1.319581
  C      2.422793    -2.392105     0.053660
  C      2.311549    -0.857116     0.038106
  C      0.866600    -0.374858     0.039956
  C      0.270434    -0.145399    -1.134572
  C     -1.119060     0.377822    -1.318801
  C     -1.941222     0.414848    -0.028685
  C     -3.349335     1.089015    -0.220230
  C     -3.294570     2.504820    -0.827359
  O      3.158067     1.783411    -0.235770
  O      3.679118     2.003287     1.915604
  H     -7.321623     0.784197     0.163253
  H     -6.889537     2.805386    -0.806255
  H     -6.191725    -0.494665    -1.586780
  H     -5.593117    -0.930896     0.013446
  H     -3.655366    -0.780179    -1.344647
  H     -4.206805     0.659565    -2.187099
  H     -6.268931    -0.283373     2.180897
  H     -5.717808     0.983038     3.296938
  H     -7.283424     1.148871     2.474263
  H     -5.388226     3.345494     2.388800
  H     -5.216887     3.651082     0.651066
  H     -6.818770     3.308861     1.359121
  H     -4.075575     0.030874     1.467035
  H     -2.989283     2.837438     1.923074
  H     -3.732881     1.851649     3.174653
  H     -1.300357     1.516640     3.219256
  H     -2.169357     0.037956     2.816036
  H     -1.102824     2.944625     0.350228
  H     -0.091523     2.772521     1.767337
  H      0.476678     2.176156     0.192310
  H      0.367013    -2.258882     2.036140
  H     -1.115591    -1.529883     2.636463
  H     -0.998719    -2.070401     0.940315
  H      0.549905     0.078595     3.466858
  H      1.197168     1.346649     2.441184
  H      2.340577    -1.472461     2.718254
  H      3.028142     0.034289     3.317789
  H      5.106762    -0.368470     2.071473
  H      5.123817    -0.388251     0.308370
  H      4.218756    -2.677560     2.139182
  H      5.688569    -2.621261     1.168210
  H      3.359500    -4.727790     1.161626
  H      3.265551    -4.936486    -0.603614
  H      4.852437    -4.871849     0.201936
  H      5.570782    -3.005918    -1.337441
  H      3.988931    -3.085128    -2.148774
  H      4.591805    -1.537315    -1.530385
  H      1.928602    -2.803934     0.946761
  H      1.857227    -2.782695    -0.808381
  H      2.743073    -0.509032    -0.910970
  H      0.856546    -0.284230    -2.050312
  H     -1.029218     1.390292    -1.749275
  H     -1.638828    -0.214072    -2.090299
  H     -2.200537    -0.628192     0.212669
  H     -2.632331     2.539401    -1.703575
  H     -4.294885     2.791164    -1.171534
  H     -2.946758     3.270237    -0.121691
  H      3.692674     2.945581     1.646336
  C      1.848805     4.901605     1.774891
  O      0.973023     5.458349     1.174858
  O      3.047258     4.615590     1.218606
  C      1.785068     4.439533     3.204454
  H      1.938452     3.351826     3.254275
  H      2.589475     4.910767     3.787131
  H      0.809623     4.702577     3.627083
  C      3.227046     4.983411    -0.161075
  H      2.559732     4.359912    -0.772713
  H      2.923946     6.033782    -0.277913
  C      4.675560     4.760414    -0.521603
  H      4.930238     3.694031    -0.448232
  H      4.846656     5.076490    -1.560515
  H      5.341991     5.343113     0.131091
95
complex 5 with CH3C(=O)OCH2CH3 SCF Done: -1705.62024211 A.U.
  C      3.099382     1.458432     1.315456
  C     -6.476591     1.235198    -0.108910
  O     -6.539627     2.388420    -0.923224
  C     -5.737112     0.173650    -0.902710
  C     -4.296195     0.577865    -1.235177
  C     -5.802460     1.443116     1.290023
  C     -6.520481     0.499357     2.271178
  C     -6.027706     2.881795     1.776776
  C     -4.293394     1.027658     1.256865
  C     -3.484675     1.532105     2.453346
  C     -2.170834     0.769853     2.567149
  C     -1.274470     0.898668     1.319820
  C     -0.668924     2.322806     1.291198
  C     -0.095332    -0.170993     1.366009
  C     -0.609687    -1.627780     1.465454
  C      0.786143     0.087031     2.613876
  C      2.180190    -0.529992     2.554234
  C      2.949594    -0.060629     1.311535
  C      4.403830    -0.598762     1.292552
  C      4.498481    -2.089532     0.984731
  C      3.801299    -2.483259    -0.329513
  C      3.805543    -4.009414    -0.466476
  C      4.528046    -1.881735    -1.541029
  C      2.345692    -1.989704    -0.258487
  C      2.186673    -0.486977     0.037528
  C      0.723213    -0.064854     0.070870
  C      0.148955     0.340851    -1.067078
  C     -1.263523     0.812937    -1.210992
  C     -2.119999     0.616800     0.043295
  C     -3.534595     1.293328    -0.072473
  C     -3.480620     2.799103    -0.392080
  O      3.028040     2.175424     0.349731
  O      3.404390     1.947069     2.526678
  H     -7.510035     0.882165     0.078016
  H     -7.058149     3.058418    -0.470861
  H     -6.289505    -0.036741    -1.830869
  H     -5.745802    -0.759002    -0.317045
  H     -3.760077    -0.334113    -1.540188
  H     -4.305583     1.233208    -2.118834
  H     -6.518786    -0.538867     1.902798
  H     -6.034803     0.500734     3.258519
  H     -7.569611     0.802211     2.416424
  H     -5.714250     2.996557     2.824148
  H     -5.480191     3.624426     1.182942
  H     -7.101748     3.136314     1.746249
  H     -4.303272    -0.073566     1.356003
  H     -3.296831     2.614208     2.371945
  H     -4.054030     1.393353     3.386030
  H     -1.617341     1.108404     3.457035
  H     -2.426885    -0.285312     2.744493
  H     -1.334049     3.052529     0.819683
  H     -0.466475     2.694039     2.306676
  H      0.276340     2.352232     0.734415
  H      0.223941    -2.315658     1.657722
  H     -1.317679    -1.760420     2.295018
  H     -1.089496    -1.966188     0.537893
  H      0.260368    -0.291946     3.503863
  H      0.907597     1.166882     2.774737
  H      2.122313    -1.629051     2.542896
  H      2.738949    -0.259737     3.462095
  H      4.875517    -0.380497     2.263362
  H      4.975832    -0.035653     0.536920
  H      4.048411    -2.668006     1.809588
  H      5.560336    -2.385792     0.948823
  H      3.296899    -4.487130     0.386090
  H      3.288270    -4.324847    -1.386456
  H      4.834878    -4.400239    -0.507032
  H      5.568797    -2.240065    -1.587680
  H      4.028230    -2.179931    -2.476129
  H      4.556757    -0.782904    -1.522032
  H      1.823352    -2.586192     0.504845
  H      1.830200    -2.203356    -1.209213
  H      2.643002     0.060282    -0.799824
  H      0.763858     0.388242    -1.973794
  H     -1.221554     1.875905    -1.499431
  H     -1.728157     0.312060    -2.076683
  H     -2.365527    -0.455860     0.096001
  H     -2.742082     3.008901    -1.174253
  H     -4.455743     3.132823    -0.765121
  H     -3.216027     3.423737     0.470031
  H      3.522967     2.901792     2.419263
  C     -0.247389     4.519903    -1.768016
  O     -0.845205     5.321710    -1.098243
  O     -0.739461     3.994489    -2.903824
  C      1.115993     3.968012    -1.468750
  H      1.520775     4.435639    -0.566224
  H      1.071294     2.880681    -1.314250
  H      1.786851     4.145700    -2.320709
  C     -2.010144     4.449980    -3.366102
  H     -2.623312     4.754183    -2.506284
  H     -1.848935     5.345261    -3.988998
  C     -2.657807     3.336572    -4.157213
  H     -2.841190     2.461383    -3.516879
  H     -3.623593     3.674114    -4.560104
  H     -2.019224     3.024439    -4.995948
95
complex 6 with CH3C(=O)OCH2CH3 SCF Done: -1705.62330372 A.U.
  C      3.262250     1.190851     0.177408
  C     -6.486293     0.669189     0.039169
  O     -6.690776     1.139203    -1.277521
  C     -5.766268    -0.662578    -0.067722
  C     -4.381639    -0.548771    -0.716573
  C     -5.697267     1.643153     0.978320
  C     -6.259739     1.441153     2.396786
  C     -5.959436     3.100257     0.572320
  C     -4.176416     1.277564     1.022388
  C     -3.289813     2.374432     1.613910
  C     -1.946459     1.791840     2.033559
  C     -1.162560     1.145626     0.874158
  C     -0.587606     2.273538    -0.011887
  C      0.025376     0.242294     1.434749
  C     -0.478780    -0.812504     2.445608
  C      1.062588     1.122315     2.176900
  C      2.410410     0.447700     2.419293
  C      3.049580    -0.008231     1.099391
  C      4.461692    -0.611641     1.311676
  C      4.445476    -1.997291     1.950226
  C      3.579830    -3.011798     1.181927
  C      3.483603    -4.313344     1.984992
  C      4.185923    -3.326052    -0.193115
  C      2.170380    -2.415080     1.040240
  C      2.119507    -1.018741     0.393868
  C      0.693034    -0.498845     0.265357
  C      0.038164    -0.732208    -0.877987
  C     -1.361339    -0.302237    -1.180975
  C     -2.105294     0.216358     0.048847
  C     -3.559348     0.709755    -0.284811
  C     -3.623586     1.737793    -1.430604
  O      3.053624     1.218390    -1.007818
  O      3.786151     2.248032     0.820152
  H     -7.476076     0.498605     0.506979
  H     -7.221925     1.938507    -1.241275
  H     -6.389207    -1.367516    -0.638515
  H     -5.674160    -1.079137     0.946855
  H     -3.826968    -1.466786    -0.465614
  H     -4.497877    -0.548365    -1.810515
  H     -6.228515     0.380042     2.691924
  H     -5.683203     2.008736     3.142634
  H     -7.307020     1.776787     2.460182
  H     -5.556346     3.796068     1.321938
  H     -5.512535     3.359302    -0.395920
  H     -7.044292     3.298181     0.517688
  H     -4.114043     0.439271     1.739629
  H     -3.153263     3.199382     0.896993
  H     -3.770415     2.820578     2.498911
  H     -1.328227     2.569266     2.509953
  H     -2.157990     1.045503     2.812659
  H     -1.357073     2.703282    -0.662335
  H     -0.194322     3.100034     0.597521
  H      0.227268     1.918722    -0.658360
  H      0.352232    -1.398248     2.853040
  H     -0.982143    -0.351014     3.306283
  H     -1.167444    -1.523654     1.977679
  H      0.635264     1.439798     3.140762
  H      1.251101     2.045546     1.612173
  H      2.300693    -0.422695     3.083708
  H      3.083021     1.148693     2.934631
  H      5.056214     0.083397     1.924798
  H      4.967146    -0.670263     0.333513
  H      4.066376    -1.924513     2.983937
  H      5.479941    -2.371612     2.030892
  H      3.078620    -4.128675     2.992400
  H      2.812981    -5.033030     1.490440
  H      4.473500    -4.784138     2.097329
  H      5.195867    -3.752976    -0.085517
  H      3.564986    -4.063986    -0.725263
  H      4.267847    -2.439931    -0.839054
  H      1.715427    -2.399321     2.040373
  H      1.539060    -3.094704     0.446851
  H      2.496079    -1.122925    -0.633797
  H      0.577341    -1.235697    -1.688978
  H     -1.310278     0.472003    -1.965531
  H     -1.915883    -1.138273    -1.639604
  H     -2.286433    -0.658060     0.691721
  H     -3.039738     1.403291    -2.299325
  H     -4.661224     1.845815    -1.766123
  H     -3.251721     2.731090    -1.145732
  H      3.924043     2.934519     0.151926
  C     -1.344343    -4.135551     1.070697
  O     -0.609567    -4.639870     1.878971
  O     -2.492264    -3.523575     1.404769
  C     -1.099068    -4.063578    -0.408144
  H     -2.035878    -4.156643    -0.971842
  H     -0.661212    -3.077792    -0.627971
  H     -0.385404    -4.841993    -0.700823
  C     -2.837325    -3.491502     2.788935
  H     -3.126478    -4.506547     3.106030
  H     -1.951539    -3.208734     3.377154
  C     -3.968307    -2.505299     2.963235
  H     -4.839584    -2.795806     2.358646
  H     -4.274724    -2.464380     4.018185
  H     -3.654464    -1.496859     2.654749
95
complex 7 with CH3C(=O)OCH2CH3 SCF Done: -1705.62207181 A.U.
  C      3.127188     1.089802     0.066515
  C     -6.580918     1.095857     0.353364
  O     -6.801952     1.769764    -0.870884
  C     -5.968827    -0.251242     0.021672
  C     -4.608610    -0.137680    -0.674319
  C     -5.685922     1.867182     1.380882
  C     -6.203624     1.497403     2.782227
  C     -5.859008     3.381824     1.198552
  C     -4.194940     1.397872     1.298645
  C     -3.211833     2.354597     1.976768
  C     -1.880956     1.660621     2.238092
  C     -1.208367     1.101265     0.968165
  C     -0.598557     2.283039     0.180193
  C     -0.057713     0.067447     1.351483
  C     -0.574246    -1.112557     2.213877
  C      1.036725     0.788927     2.177405
  C      2.377117     0.062547     2.236800
  C      2.928452    -0.217164     0.831395
  C      4.331323    -0.874445     0.881309
  C      4.305938    -2.327755     1.345035
  C      3.367139    -3.216350     0.509477
  C      3.277206    -4.604497     1.151862
  C      3.890995    -3.373929    -0.925179
  C      1.971196    -2.569973     0.516908
  C      1.934895    -1.104024     0.049515
  C      0.522056    -0.538706     0.065310
  C     -0.218812    -0.639729    -1.043826
  C     -1.610365    -0.114504    -1.207167
  C     -2.255527     0.335459     0.105071
  C     -3.674429     0.978658    -0.103744
  C     -3.697239     2.160107    -1.093454
  O      2.885391     1.268812    -1.098818
  O      3.682379     2.051135     0.822846
  H     -7.562154     0.928687     0.840398
  H     -7.258815     2.594644    -0.689187
  H     -6.665962    -0.817451    -0.614740
  H     -5.852712    -0.823794     0.953002
  H     -4.124281    -1.119403    -0.578851
  H     -4.762004     0.034712    -1.750311
  H     -6.228960     0.404952     2.919673
  H     -5.559515     1.915457     3.570791
  H     -7.222339     1.884622     2.944733
  H     -5.379795     3.935347     2.018707
  H     -5.432139     3.748473     0.256008
  H     -6.928551     3.655666     1.224350
  H     -4.160449     0.465393     1.889309
  H     -3.063913     3.262282     1.370509
  H     -3.617852     2.700751     2.940611
  H     -1.190458     2.352150     2.746894
  H     -2.085242     0.849734     2.951728
  H     -1.369479     2.841873    -0.359892
  H     -0.104852     3.001540     0.850520
  H      0.144233     1.951180    -0.558537
  H      0.259654    -1.611300     2.726325
  H     -1.271357    -0.784505     2.996056
  H     -1.069135    -1.878244     1.607332
  H      0.661645     0.945771     3.200889
  H      1.221815     1.791104     1.768348
  H      2.283507    -0.891213     2.778235
  H      3.097408     0.669492     2.804489
  H      4.980948    -0.277009     1.539761
  H      4.778630    -0.822296    -0.124957
  H      3.988514    -2.374639     2.400812
  H      5.330224    -2.736045     1.316879
  H      2.910157    -4.540275     2.188670
  H      2.587273    -5.254957     0.590784
  H      4.262789    -5.096540     1.172751
  H      4.890060    -3.838230    -0.926175
  H      3.219423    -4.021424    -1.510904
  H      3.969823    -2.416446    -1.459505
  H      1.559899    -2.657878     1.533988
  H      1.291198    -3.145528    -0.132418
  H      2.258874    -1.086536    -1.000892
  H      0.239201    -1.084128    -1.935200
  H     -1.562138     0.723964    -1.923717
  H     -2.238505    -0.871814    -1.705960
  H     -2.489799    -0.571810     0.681811
  H     -3.152350     1.919650    -2.017586
  H     -4.734374     2.372063    -1.378374
  H     -3.263898     3.083066    -0.686017
  H      3.806937     2.817570     0.244913
  C     -3.320744    -3.129708     2.291435
  O     -4.034710    -2.249547     1.880839
  O     -2.585709    -3.910297     1.496381
  C     -3.111413    -3.467575     3.740949
  H     -3.096800    -4.554896     3.889894
  H     -2.132552    -3.073439     4.052844
  H     -3.896906    -3.001077     4.345353
  C     -2.622194    -3.642955     0.092200
  H     -3.654847    -3.766515    -0.270555
  H     -2.335707    -2.594749    -0.080251
  C     -1.660834    -4.587825    -0.587831
  H     -1.945762    -5.635928    -0.417276
  H     -1.657585    -4.398376    -1.670652
  H     -0.639828    -4.437202    -0.208952
95
complex 8 with CH3C(=O)OCH2CH3 SCF Done: -1705.62658485 A.U.
  C      3.077412     1.203297    -0.205162
  C     -6.521797     0.542431    -0.224435
  O     -6.697666     1.306930    -1.400166
  C     -5.798058    -0.730117    -0.626454
  C     -4.405939    -0.463506    -1.210698
  C     -5.753505     1.269178     0.931238
  C     -6.351280     0.753636     2.252544
  C     -6.004537     2.782414     0.864788
  C     -4.234653     0.890347     0.923577
  C     -3.359503     1.812660     1.774893
  C     -2.020048     1.147481     2.062351
  C     -1.220005     0.805081     0.791120
  C     -0.680687     2.120677     0.182064
  C      0.005439    -0.153513     1.142257
  C     -0.438439    -1.429644     1.895705
  C      0.997498     0.610158     2.061843
  C      2.446705     0.119846     2.044508
  C      3.032521    -0.077109     0.639578
  C      4.493292    -0.587875     0.700435
  C      4.626547    -2.044942     1.133223
  C      3.788169    -3.011274     0.276657
  C      3.862690    -4.417866     0.879744
  C      4.314943    -3.067615    -1.164603
  C      2.327622    -2.526564     0.317432
  C      2.138863    -1.072980    -0.144788
  C      0.689332    -0.607287    -0.156968
  C      0.028260    -0.629009    -1.321144
  C     -1.380229    -0.172258    -1.529457
  C     -2.142051     0.071152    -0.226218
  C     -3.588004     0.642962    -0.467842
  C     -3.627425     1.918763    -1.334333
  O      3.342550     1.185223    -1.385367
  O      2.813323     2.324498     0.449747
  H     -7.521083     0.271410     0.169366
  H     -7.242361     2.070454    -1.193905
  H     -6.409878    -1.279594    -1.357532
  H     -5.721443    -1.375159     0.262897
  H     -3.854913    -1.416671    -1.199818
  H     -4.510626    -0.187511    -2.270363
  H     -6.331219    -0.346773     2.299179
  H     -5.792271     1.131574     3.121663
  H     -7.398761     1.075233     2.365696
  H     -5.615358     3.285408     1.761542
  H     -5.540361     3.253960    -0.010477
  H     -7.087851     2.993699     0.837346
  H     -4.190219    -0.093406     1.425821
  H     -3.213723     2.785848     1.279263
  H     -3.855801     2.034103     2.732907
  H     -1.410015     1.785508     2.721034
  H     -2.238166     0.232974     2.631958
  H     -1.387707     2.567005    -0.523844
  H     -0.469854     2.873712     0.955334
  H      0.255151     1.956319    -0.363368
  H      0.437700    -1.988330     2.245974
  H     -1.027506    -1.194051     2.791913
  H     -1.021077    -2.111933     1.261568
  H      0.622703     0.562335     3.096589
  H      1.015706     1.669655     1.792302
  H      2.529931    -0.838079     2.582214
  H      3.066547     0.836245     2.605518
  H      5.068037     0.060745     1.382022
  H      4.938921    -0.462349    -0.297542
  H      4.320621    -2.155626     2.187868
  H      5.689182    -2.338338     1.093462
  H      3.494028    -4.426318     1.918022
  H      3.253059    -5.129403     0.300204
  H      4.899660    -4.790112     0.887622
  H      5.353092    -3.435919    -1.182719
  H      3.704409    -3.755321    -1.771280
  H      4.303510    -2.088165    -1.663484
  H      1.963876    -2.663587     1.345963
  H      1.696718    -3.172404    -0.316248
  H      2.478674    -1.030502    -1.188546
  H      0.564790    -0.964761    -2.216284
  H     -1.341553     0.751967    -2.132204
  H     -1.914958    -0.900819    -2.160526
  H     -2.333551    -0.918635     0.219511
  H     -2.994843     1.821251    -2.227838
  H     -4.652448     2.088197    -1.683438
  H     -3.301566     2.819224    -0.797081
  H      2.676862     3.048794    -0.201038
  C      0.696749     4.399532    -1.742625
  O      1.737980     4.236046    -1.144427
  O      0.273986     3.616644    -2.721405
  C     -0.280546     5.498392    -1.435023
  H     -0.801408     5.831697    -2.340701
  H     -1.030963     5.098285    -0.736098
  H      0.240847     6.330688    -0.949146
  C      1.078309     2.481398    -3.077555
  H      2.129008     2.791334    -3.159921
  H      1.030908     1.744382    -2.263140
  C      0.537712     1.909158    -4.364586
  H      0.597803     2.640749    -5.183330
  H      1.127681     1.025007    -4.644555
  H     -0.512146     1.601304    -4.250395
15
1-butanol SCF Done: -233.685015402 A.U.
  C     -1.157720     0.677705     0.005069
  H     -0.807826    -0.366053     0.041107
  H     -0.800833     1.182253     0.915235
  H     -2.258346     0.657859     0.042283
  C     -0.663435     1.379377    -1.255043
  H     -0.999389     2.431158    -1.245960
  H      0.440127     1.415256    -1.246955
  C     -1.138536     0.707414    -2.539602
  H     -0.799132    -0.341923    -2.567363
  H     -2.240969     0.675774    -2.566441
  C     -0.650286     1.400373    -3.797729
  H      0.458883     1.428586    -3.791719
  H     -0.995065     2.454956    -3.790661
  O     -1.142076     0.704845    -4.914867
  H     -0.832895     1.143721    -5.710702
96
complex 1 with 1-butanol SCF Done: -1631.58335675 A.U.
  C      4.520589    -2.322935    -0.080457
  C     -5.115390    -1.458281     0.335744
  O     -5.327887    -2.392774     1.365786
  C     -4.374934    -0.274275     0.935978
  C     -3.001805    -0.660036     1.497884
  C     -4.338493    -2.003713    -0.912178
  C     -4.901647    -1.268283    -2.141091
  C     -4.613587    -3.501779    -1.095989
  C     -2.812793    -1.665591    -0.818217
  C     -1.942025    -2.467633    -1.786862
  C     -0.574981    -1.813529    -1.943564
  C      0.202302    -1.678370    -0.619213
  C      0.727106    -3.076387    -0.219559
  C      1.428575    -0.674768    -0.787782
  C      0.987579     0.735085    -1.253335
  C      2.403356    -1.220614    -1.861812
  C      3.811533    -0.636375    -1.807477
  C      4.448144    -0.836918    -0.424744
  C      5.917403    -0.344476    -0.386082
  C      6.051324     1.174755    -0.410159
  C      5.258858     1.872501     0.709627
  C      5.317892     3.389378     0.500746
  C      5.850203     1.546108     2.088577
  C      3.794655     1.408832     0.613183
  C      3.597519    -0.117761     0.645042
  C      2.127098    -0.508168     0.569768
  C      1.446166    -0.651418     1.711619
  C      0.011702    -1.063315     1.823827
  C     -0.729752    -1.095593     0.484990
  C     -2.192321    -1.658963     0.607443
  C     -2.280951    -3.050063     1.266518
  O      4.304746    -2.809095     0.999292
  O      4.930730    -3.073661    -1.116585
  H     -6.100056    -1.106010    -0.030897
  H     -6.024709    -3.016833     1.106371
  H     -4.989814     0.171304     1.732616
  H     -4.263576     0.497465     0.157778
  H     -2.429455     0.269262     1.645344
  H     -3.135931    -1.094389     2.499648
  H     -4.870139    -0.175034    -2.006201
  H     -4.329711    -1.505989    -3.050983
  H     -5.949517    -1.555113    -2.323783
  H     -4.265696    -3.845451    -2.081388
  H     -4.120105    -4.114937    -0.333529
  H     -5.692894    -3.712798    -1.037360
  H     -2.732722    -0.616026    -1.157486
  H     -1.838249    -3.510485    -1.448374
  H     -2.421655    -2.520380    -2.776914
  H      0.030349    -2.377744    -2.670729
  H     -0.744792    -0.821775    -2.388009
  H     -0.070971    -3.698626     0.197850
  H      1.122534    -3.620153    -1.089837
  H      1.527287    -3.021382     0.531124
  H      1.863316     1.337758    -1.527371
  H      0.347926     0.695896    -2.145669
  H      0.457868     1.288638    -0.467301
  H      1.971886    -1.037034    -2.858079
  H      2.495619    -2.311243    -1.771783
  H      3.799231     0.439065    -2.041558
  H      4.435444    -1.113329    -2.577488
  H      6.463166    -0.787610    -1.233643
  H      6.394098    -0.736242     0.527547
  H      5.702387     1.562200    -1.382659
  H      7.118011     1.446649    -0.339034
  H      4.906806     3.672241    -0.481512
  H      4.736512     3.917309     1.273269
  H      6.355885     3.755711     0.550067
  H      6.897209     1.883131     2.152448
  H      5.283363     2.059395     2.881301
  H      5.833508     0.471315     2.318768
  H      3.367023     1.829951    -0.309457
  H      3.208372     1.843184     1.439621
  H      3.955999    -0.473543     1.621618
  H      1.984090    -0.520324     2.657707
  H     -0.003404    -2.059551     2.299059
  H     -0.508891    -0.401393     2.535615
  H     -0.898053    -0.047828     0.190727
  H     -1.678247    -3.096872     2.184617
  H     -3.321366    -3.245343     1.550560
  H     -1.950198    -3.866827     0.611625
  H      4.986347    -3.983294    -0.790550
  C     -3.511913    -7.205251     2.379931
  H     -2.878576    -6.313886     2.511476
  H     -3.161834    -7.975077     3.083219
  H     -3.343658    -7.581505     1.358564
  C     -4.981552    -6.866208     2.604522
  H     -5.595269    -7.777307     2.493291
  H     -5.125292    -6.527030     3.645140
  C     -5.480365    -5.788345     1.647931
  H     -4.859751    -4.884612     1.753079
  H     -5.366314    -6.126051     0.604210
  C     -6.927680    -5.400580     1.875497
  H     -7.061140    -5.053584     2.917600
  H     -7.584423    -6.279031     1.730848
  O     -7.273232    -4.373496     0.960373
  H     -8.180512    -4.098698     1.118755
96
complex 2 with 1-butanol SCF Done: -1631.59062669 A.U.
  C      4.397199    -2.440262    -0.597769
  C     -5.177812    -1.564169     0.289164
  O     -5.367578    -2.695692     1.114241
  C     -4.398061    -0.546879     1.102535
  C     -3.007991    -1.049194     1.509799
  C     -4.456467    -1.847637    -1.072187
  C     -5.054152    -0.870840    -2.100579
  C     -4.765957    -3.274206    -1.548282
  C     -2.923423    -1.546652    -0.972369
  C     -2.102384    -2.129357    -2.124320
  C     -0.734936    -1.461090    -2.196750
  C      0.094690    -1.607808    -0.906560
  C      0.611722    -3.059239    -0.823595
  C      1.333150    -0.604919    -0.916108
  C      0.903210     0.873983    -1.073194
  C      2.258128    -0.940280    -2.114859
  C      3.693682    -0.438769    -1.991076
  C      4.354546    -0.911356    -0.690304
  C      5.838754    -0.472626    -0.608307
  C      6.022421     1.022576    -0.366776
  C      5.278240     1.531879     0.881009
  C      5.382907     3.059305     0.943613
  C      5.889487     0.947190     2.162576
  C      3.797186     1.134870     0.745372
  C      3.558305    -0.367715     0.516402
  C      2.080475    -0.720275     0.421017
  C      1.441918    -1.094555     1.535122
  C      0.008913    -1.517630     1.617126
  C     -0.784502    -1.265038     0.332735
  C     -2.246760    -1.840200     0.395980
  C     -2.321413    -3.339027     0.750629
  O      4.355575    -3.046763     0.449546
  O      4.558402    -3.042005    -1.767625
  H     -6.171217    -1.137135     0.047652
  H     -5.928194    -3.323878     0.652321
  H     -4.976058    -0.280773     2.000287
  H     -4.310902     0.373712     0.504253
  H     -2.419709    -0.173319     1.824523
  H     -3.105001    -1.683816     2.402984
  H     -4.991465     0.170683    -1.747236
  H     -4.524304    -0.925783    -3.063353
  H     -6.115221    -1.097082    -2.291692
  H     -4.414460    -3.430162    -2.578169
  H     -4.302537    -4.043970    -0.918279
  H     -5.856084    -3.449058    -1.564052
  H     -2.845372    -0.449798    -1.087565
  H     -1.997431    -3.220637    -2.018334
  H     -2.621451    -1.969800    -3.082644
  H     -0.164998    -1.862834    -3.049277
  H     -0.910426    -0.397757    -2.416752
  H     -0.184996    -3.755630    -0.544522
  H      1.005520    -3.409703    -1.787925
  H      1.413549    -3.160652    -0.079686
  H      1.782455     1.508507    -1.244096
  H      0.242082     1.023602    -1.937859
  H      0.401825     1.262918    -0.177127
  H      1.808760    -0.529789    -3.032750
  H      2.309547    -2.025167    -2.263546
  H      3.727912     0.661258    -2.027759
  H      4.274926    -0.795512    -2.853949
  H      6.349228    -0.772759    -1.537414
  H      6.322165    -1.033988     0.207540
  H      5.665334     1.587810    -1.244678
  H      7.098707     1.247603    -0.277069
  H      4.958758     3.524633     0.039479
  H      4.837602     3.457315     1.814178
  H      6.433409     3.381186     1.027176
  H      6.947576     1.239629     2.256979
  H      5.356526     1.324405     3.049735
  H      5.844535    -0.150670     2.195770
  H      3.365085     1.723956    -0.077804
  H      3.244133     1.434126     1.651210
  H      3.937806    -0.896439     1.401710
  H      2.016924    -1.161413     2.465805
  H      0.000533    -2.591811     1.873232
  H     -0.475678    -1.019687     2.473130
  H     -0.951205    -0.177849     0.271799
  H     -1.678525    -3.580677     1.608578
  H     -3.347913    -3.593923     1.038051
  H     -2.028228    -3.999750    -0.075569
  H      4.620476    -4.021845    -1.626203
  C      0.875925    -6.037695     1.551223
  H      0.347088    -6.744450     0.892066
  H      0.538609    -6.224304     2.581550
  H      0.555037    -5.023163     1.272459
  C      2.388148    -6.185911     1.425492
  H      2.883525    -5.462320     2.094582
  H      2.691046    -7.189103     1.774737
  C      2.899691    -5.963938     0.004907
  H      2.407708    -6.657378    -0.698231
  H      2.642886    -4.944092    -0.318726
  C      4.402014    -6.123447    -0.098609
  H      4.689143    -7.177241     0.069390
  H      4.888689    -5.496099     0.666466
  O      4.819757    -5.714616    -1.399410
  H      5.750664    -5.930643    -1.508958
96
complex 3 with 1-butanol SCF Done: -1631.58598766 A.U.
  C      4.535621    -1.968847    -1.308555
  C     -4.995995    -1.950413     0.257478
  O     -5.076619    -3.217680     0.877224
  C     -4.233789    -1.040543     1.203953
  C     -2.798139    -1.514616     1.457940
  C     -4.331951    -1.945543    -1.161434
  C     -5.038742    -0.847192    -1.975670
  C     -4.581654    -3.285470    -1.868346
  C     -2.815869    -1.566349    -1.072962
  C     -2.026443    -1.880372    -2.345100
  C     -0.703656    -1.123135    -2.356322
  C      0.198967    -1.440167    -1.148429
  C      0.804840    -2.843660    -1.355133
  C      1.368680    -0.364053    -1.019660
  C      0.835839     1.081005    -0.851884
  C      2.233094    -0.373213    -2.306622
  C      3.630709     0.217719    -2.148401
  C      4.409616    -0.477311    -1.021565
  C      5.871281     0.032784    -0.925479
  C      5.981559     1.449806    -0.371672
  C      5.296715     1.624466     0.995508
  C      5.310789     3.107341     1.381224
  C      6.031846     0.829492     2.084306
  C      3.837568     1.154510     0.859745
  C      3.666459    -0.275845     0.316599
  C      2.203270    -0.687825     0.228557
  C      1.645694    -1.286980     1.285613
  C      0.246175    -1.807236     1.352058
  C     -0.630290    -1.383465     0.170100
  C     -2.053040    -2.050965     0.191673
  C     -2.020935    -3.588463     0.287499
  O      4.436754    -2.861712    -0.499368
  O      4.855810    -2.231055    -2.578952
  H     -6.023566    -1.554080     0.136677
  H     -5.626862    -3.791026     0.338028
  H     -4.778114    -0.972402     2.157855
  H     -4.230923    -0.026497     0.774061
  H     -2.243778    -0.670606     1.896763
  H     -2.812343    -2.298988     2.228770
  H     -5.017573     0.119288    -1.447437
  H     -4.559096    -0.699449    -2.954853
  H     -6.093692    -1.106599    -2.158359
  H     -4.276729    -3.236020    -2.923437
  H     -4.040156    -4.119435    -1.404129
  H     -5.658693    -3.528595    -1.868786
  H     -2.807281    -0.463557    -0.992548
  H     -1.855304    -2.964034    -2.441541
  H     -2.604931    -1.587876    -3.235699
  H     -0.159065    -1.336275    -3.290039
  H     -0.947743    -0.050593    -2.380216
  H      0.038417    -3.621882    -1.279471
  H      1.251742    -2.950236    -2.353836
  H      1.573318    -3.071547    -0.607144
  H      1.656285     1.803822    -0.955490
  H      0.093792     1.342292    -1.619254
  H      0.391128     1.250155     0.137045
  H      1.696710     0.172594    -3.098293
  H      2.350525    -1.398640    -2.681046
  H      3.578906     1.294679    -1.929282
  H      4.179526     0.122009    -3.096855
  H      6.334415    -0.022214    -1.922961
  H      6.441681    -0.655079    -0.279584
  H      5.532718     2.161616    -1.085267
  H      7.046554     1.726212    -0.295113
  H      4.796270     3.720536     0.624229
  H      4.804117     3.268865     2.345819
  H      6.342502     3.482503     1.474794
  H      7.074015     1.173515     2.180456
  H      5.540817     0.968857     3.060176
  H      6.057318    -0.251151     1.883743
  H      3.306997     1.872154     0.215370
  H      3.334609     1.204307     1.839216
  H      4.133620    -0.954741     1.045064
  H      2.271638    -1.498835     2.159205
  H      0.341326    -2.904859     1.408481
  H     -0.217756    -1.505613     2.305420
  H     -0.863634    -0.316501     0.311210
  H     -1.338330    -3.916337     1.083265
  H     -3.018186    -3.961207     0.547477
  H     -1.704484    -4.080925    -0.641454
  H      4.957424    -3.191301    -2.651855
  C     -0.555573    -7.777628     0.247919
  H     -1.325440    -7.026199     0.009950
  H     -0.766409    -8.677141    -0.349804
  H     -0.675405    -8.044420     1.309834
  C      0.841825    -7.232216    -0.026345
  H      1.593860    -8.010752     0.191404
  H      0.942701    -7.007205    -1.103027
  C      1.154579    -5.976304     0.779068
  H      0.398325    -5.204093     0.564776
  H      1.081632    -6.187834     1.859719
  C      2.522466    -5.384961     0.491524
  H      2.602677    -5.167499    -0.592099
  H      3.309012    -6.133567     0.721337
  O      2.689719    -4.221192     1.253891
  H      3.346233    -3.658957     0.819779
96
complex 4 with 1-butanol SCF Done: -1631.58350324 A.U.
  C      4.168816    -2.521337     0.630126
  C     -5.315451    -1.247531     0.493742
  O     -5.566739    -1.851706     1.745917
  C     -4.584842     0.054755     0.766677
  C     -3.224513    -0.151571     1.444190
  C     -4.507591    -2.127725    -0.519433
  C     -5.027212    -1.774959    -1.924569
  C     -4.796705    -3.615930    -0.275453
  C     -2.981987    -1.778879    -0.479648
  C     -2.097577    -2.825932    -1.157944
  C     -0.706690    -2.269349    -1.431443
  C      0.021982    -1.767195    -0.170355
  C      0.486994    -2.992225     0.645296
  C      1.280548    -0.880687    -0.577784
  C      0.896703     0.386909    -1.382189
  C      2.225984    -1.708997    -1.484069
  C      3.680684    -1.252643    -1.497197
  C      4.259373    -1.171681    -0.078145
  C      5.768829    -0.821076    -0.090199
  C      6.051154     0.620680    -0.502155
  C      5.300617     1.657177     0.353672
  C      5.506248     3.051851    -0.246705
  C      5.828522     1.662830     1.795696
  C      3.800912     1.311389     0.320106
  C      3.463696    -0.130568     0.740339
  C      1.966923    -0.400008     0.706632
  C      1.238140    -0.149606     1.799179
  C     -0.233735    -0.393717     1.944473
  C     -0.932281    -0.862326     0.660724
  C     -2.401077    -1.365276     0.903165
  C     -2.512216    -2.510870     1.928326
  O      3.916753    -2.687564     1.792922
  O      4.483052    -3.562148    -0.169657
  H     -6.287766    -1.013569     0.016777
  H     -6.099590    -2.638730     1.608241
  H     -5.218643     0.701594     1.391719
  H     -4.455695     0.579409    -0.193092
  H     -2.652755     0.781238     1.321327
  H     -3.376257    -0.271494     2.527025
  H     -4.978713    -0.690030    -2.109272
  H     -4.435680    -2.271046    -2.708666
  H     -6.075265    -2.090170    -2.049922
  H     -4.382869    -4.235207    -1.084207
  H     -4.379841    -3.981894     0.671431
  H     -5.884833    -3.802914    -0.270307
  H     -2.884708    -0.869662    -1.101438
  H     -2.033784    -3.737710    -0.543715
  H     -2.543888    -3.143224    -2.114072
  H     -0.094477    -3.035644    -1.927916
  H     -0.820478    -1.448499    -2.156009
  H     -0.363237    -3.619367     0.933326
  H      1.162648    -3.641673     0.072978
  H      1.014882    -2.709501     1.564220
  H      1.797925     0.847483    -1.810772
  H      0.230359     0.156865    -2.225998
  H      0.418724     1.152161    -0.757464
  H      1.830980    -1.691158    -2.512193
  H      2.210751    -2.760772    -1.177235
  H      3.776491    -0.266536    -1.976195
  H      4.279530    -1.946159    -2.107268
  H      6.292188    -1.517722    -0.763910
  H      6.177227    -0.999051     0.917998
  H      5.770692     0.765959    -1.559387
  H      7.136796     0.807622    -0.447526
  H      5.144388     3.095105    -1.286431
  H      4.960881     3.814762     0.331191
  H      6.572698     3.328662    -0.249027
  H      6.900633     1.915515     1.816436
  H      5.294701     2.414714     2.398013
  H      5.706747     0.693591     2.299960
  H      3.425163     1.509378    -0.696205
  H      3.244814     1.995616     0.981676
  H      3.773209    -0.250766     1.788415
  H      1.752842     0.208862     2.698285
  H     -0.357551    -1.140598     2.747323
  H     -0.718825     0.517357     2.332855
  H     -1.085797     0.032900     0.038001
  H     -1.909491    -2.306532     2.824114
  H     -3.553893    -2.609900     2.254343
  H     -2.186691    -3.481242     1.533474
  H      4.404904    -4.358586     0.378136
  C     -2.163151    -6.407159    -2.530992
  H     -2.529046    -5.840501    -1.660365
  H     -2.940123    -6.365425    -3.308910
  H     -2.055475    -7.457985    -2.219613
  C     -0.838764    -5.840901    -3.030138
  H     -0.504887    -6.405530    -3.918119
  H     -0.991662    -4.801865    -3.372002
  C      0.255019    -5.860189    -1.967333
  H     -0.071512    -5.278410    -1.089701
  H      0.425202    -6.889697    -1.609788
  C      1.573024    -5.284712    -2.453433
  H      1.398938    -4.270363    -2.862444
  H      1.966734    -5.900122    -3.286879
  O      2.482810    -5.244464    -1.380220
  H      3.192956    -4.625567    -1.578636
96
complex 5 with 1-butanol SCF Done: -1631.58133138 A.U.
  C      4.266067    -2.340280     0.443362
  C     -5.275171    -1.465698    -0.563471
  O     -5.629354    -2.074595     0.661443
  C     -4.595090    -0.151577    -0.225340
  C     -3.299856    -0.337770     0.572708
  C     -4.361916    -2.331162    -1.497297
  C     -4.758516    -1.987566    -2.944264
  C     -4.644430    -3.824176    -1.277486
  C     -2.852691    -1.953407    -1.320861
  C     -1.884491    -2.977742    -1.915054
  C     -0.498347    -2.367945    -2.083576
  C      0.114908    -1.850358    -0.767649
  C      0.558455    -3.066404     0.076753
  C      1.374500    -0.921587    -1.065286
  C      1.022350     0.302792    -1.946032
  C      2.447663    -1.736770    -1.832168
  C      3.865242    -1.178553    -1.752927
  C      4.316645    -1.005519    -0.295976
  C      5.793881    -0.547408    -0.193160
  C      6.015700     0.898727    -0.624724
  C      5.120416     1.900010     0.125906
  C      5.278418     3.285972    -0.507986
  C      5.506602     1.993875     1.609135
  C      3.657894     1.446584    -0.022628
  C      3.382918    -0.002080     0.413609
  C      1.914128    -0.376437     0.264803
  C      1.092693    -0.176141     1.301125
  C     -0.357292    -0.547593     1.347737
  C     -0.932864    -0.990837    -0.000409
  C     -2.406535    -1.530806     0.106639
  C     -2.589640    -2.679415     1.118164
  O      3.893019    -2.506081     1.575582
  O      4.758687    -3.354624    -0.287333
  H     -6.203624    -1.248812    -1.127687
  H     -6.141649    -2.865666     0.477122
  H     -5.293395     0.483308     0.340728
  H     -4.387848     0.377706    -1.168745
  H     -2.735691     0.601993     0.502518
  H     -3.547343    -0.460544     1.637420
  H     -4.714159    -0.901725    -3.124757
  H     -4.088763    -2.471172    -3.671073
  H     -5.784685    -2.322523    -3.163994
  H     -4.141352    -4.436071    -2.039763
  H     -4.314400    -4.180042    -0.293367
  H     -5.724214    -4.032252    -1.376742
  H     -2.719706    -1.041130    -1.931413
  H     -1.836540    -3.881659    -1.287619
  H     -2.241750    -3.314969    -2.900961
  H      0.180420    -3.103542    -2.543176
  H     -0.595572    -1.544240    -2.806573
  H     -0.297376    -3.565915     0.540928
  H      1.061213    -3.823494    -0.542327
  H      1.249282    -2.782241     0.881959
  H      1.938479     0.818339    -2.263449
  H      0.492264     0.015692    -2.864903
  H      0.414285     1.042670    -1.408541
  H      2.145992    -1.812767    -2.888390
  H      2.480366    -2.767973    -1.456596
  H      3.933342    -0.206954    -2.265548
  H      4.553716    -1.855231    -2.280122
  H      6.419214    -1.223561    -0.796788
  H      6.124527    -0.669217     0.851473
  H      5.822605     0.995163    -1.706970
  H      7.077072     1.162128    -0.479866
  H      5.002992     3.273131    -1.574562
  H      4.635444     4.026892    -0.005271
  H      6.316818     3.645208    -0.429822
  H      6.541021     2.355717     1.722496
  H      4.837747     2.694335     2.133635
  H      5.434223     1.027959     2.128829
  H      3.357939     1.593647    -1.071953
  H      3.015626     2.102446     0.581424
  H      3.605740    -0.067930     1.488105
  H      1.515675     0.225796     2.229025
  H     -0.458028    -1.354041     2.094691
  H     -0.942611     0.291545     1.757797
  H     -1.053475    -0.079804    -0.608139
  H     -2.088832    -2.457286     2.070789
  H     -3.656282    -2.803948     1.337260
  H     -2.204169    -3.642944     0.760441
  H      4.726221    -4.140171     0.277285
  C     -2.648736     2.772685     2.236155
  H     -2.798967     3.575229     2.975105
  H     -3.604569     2.608913     1.716730
  H     -2.412243     1.851358     2.791722
  C     -1.533199     3.130189     1.261122
  H     -1.420847     2.326028     0.511586
  H     -1.818087     4.032808     0.692917
  C     -0.191620     3.364007     1.946792
  H     -0.288031     4.149941     2.714836
  H      0.128718     2.449479     2.473786
  C      0.902659     3.768430     0.980066
  H      0.595873     4.683888     0.436614
  H      1.037280     2.967226     0.225612
  O      2.090569     3.985193     1.706958
  H      2.769455     4.299109     1.104106
96
complex 6 with 1-butanol SCF Done: -1631.59306626 A.U.
  C      4.767985    -2.427074    -0.046556
  C     -4.892952    -2.177743    -0.029386
  O     -5.089539    -3.113380     1.011356
  C     -4.270162    -0.942490     0.595835
  C     -2.899304    -1.219771     1.223931
  C     -4.018591    -2.687903    -1.224992
  C     -4.570841    -2.015985    -2.494855
  C     -4.182186    -4.205504    -1.390822
  C     -2.527402    -2.238555    -1.065344
  C     -1.555755    -2.983963    -1.982522
  C     -0.236226    -2.230141    -2.086448
  C      0.463032    -2.020277    -0.729391
  C      1.064560    -3.370329    -0.282706
  C      1.625976    -0.940294    -0.858922
  C      1.111513     0.437914    -1.342731
  C      2.669560    -1.422970    -1.898208
  C      4.042274    -0.767418    -1.784384
  C      4.630891    -0.942294    -0.377240
  C      6.071301    -0.378799    -0.277196
  C      6.131841     1.145151    -0.298915
  C      5.258319     1.803507     0.783899
  C      5.249849     3.321228     0.573249
  C      5.806291     1.508052     2.187546
  C      3.824370     1.266958     0.628350
  C      3.703795    -0.267689     0.657318
  C      2.258622    -0.728387     0.523845
  C      1.533566    -0.893844     1.635211
  C      0.118354    -1.380624     1.689653
  C     -0.557700    -1.490891     0.319677
  C     -1.976963    -2.165316     0.386892
  C     -1.988957    -3.551674     1.061410
  O      4.535991    -2.904922     1.048977
  O      5.228267    -3.150633    -1.053989
  H     -5.882648    -1.903066    -0.444469
  H     -5.572146    -3.866951     0.662918
  H     -4.953830    -0.537587     1.357019
  H     -4.182566    -0.171493    -0.185758
  H     -2.406207    -0.248097     1.381730
  H     -3.045471    -1.649824     2.225727
  H     -4.613845    -0.920966    -2.382479
  H     -3.942614    -2.234054    -3.371508
  H     -5.589328    -2.370461    -2.719575
  H     -3.715856    -4.552093    -2.324099
  H     -3.738414    -4.775077    -0.564586
  H     -5.250882    -4.473708    -1.461090
  H     -2.511680    -1.190945    -1.418377
  H     -1.387562    -4.012402    -1.625226
  H     -1.983697    -3.083770    -2.992484
  H      0.443584    -2.758429    -2.773731
  H     -0.455354    -1.259454    -2.555726
  H      0.296473    -4.046444     0.106265
  H      1.538174    -3.887412    -1.127338
  H      1.823744    -3.245468     0.501791
  H      1.956701     1.092240    -1.593995
  H      0.501094     0.356541    -2.252882
  H      0.526758     0.959861    -0.574289
  H      2.267760    -1.251835    -2.908918
  H      2.815101    -2.508435    -1.815581
  H      3.983613     0.306619    -2.017633
  H      4.720336    -1.210461    -2.527906
  H      6.673100    -0.795900    -1.099473
  H      6.526473    -0.747175     0.656897
  H      5.807430     1.515081    -1.286591
  H      7.179770     1.468873    -0.181858
  H      4.866728     3.582264    -0.426212
  H      4.611045     3.820119     1.319294
  H      6.265188     3.739162     0.664737
  H      6.830841     1.898528     2.295081
  H      5.180617     1.991315     2.954510
  H      5.835528     0.433692     2.418587
  H      3.414102     1.664014    -0.312998
  H      3.183621     1.672733     1.428501
  H      4.040127    -0.604677     1.648164
  H      2.019574    -0.725730     2.603255
  H      0.134589    -2.363325     2.192275
  H     -0.470793    -0.731164     2.358154
  H     -0.791929    -0.464600    -0.003618
  H     -1.417825    -3.545656     2.000274
  H     -3.020044    -3.823645     1.314563
  H     -1.575898    -4.348538     0.429200
  H      5.266125    -4.099550    -0.759534
  C      1.465954    -6.443977    -3.164439
  H      2.186249    -6.837192    -3.898927
  H      0.498618    -6.935368    -3.345607
  H      1.338071    -5.368536    -3.368930
  C      1.950421    -6.670483    -1.737166
  H      1.205467    -6.261340    -1.033076
  H      2.005018    -7.751961    -1.525345
  C      3.307848    -6.029350    -1.460154
  H      4.094911    -6.534713    -2.045393
  H      3.299388    -4.978918    -1.799045
  C      3.685012    -6.055496     0.011362
  H      3.700526    -7.097011     0.379362
  H      2.916146    -5.515861     0.591226
  O      4.957955    -5.466157     0.222220
  H      4.867633    -4.797905     0.924062

