63
AuH(CCC) opt 
79 -0.000001 0.338910 -0.000032
1 -0.000004 1.957079 -0.000055
7 2.957831 1.044419 0.488820
7 2.656997 -0.676232 -0.816419
7 -2.656979 -0.676242 0.816428
7 -2.957847 1.044405 -0.488809
6 2.022174 0.271884 -0.100676
6 4.226873 0.585424 0.140406
6 5.515495 1.011253 0.472220
1 5.693966 1.863255 1.124900
6 6.577981 0.300901 -0.070082
1 7.596859 0.608753 0.167686
6 6.374304 -0.801033 -0.917349
1 7.237477 -1.329856 -1.323030
6 5.097017 -1.229796 -1.250323
1 4.944365 -2.082926 -1.911250
6 4.030083 -0.518930 -0.702434
6 1.975709 -1.726131 -1.567346
1 2.744808 -2.418617 -1.926932
1 1.508535 -1.269253 -2.454035
6 0.952483 -2.461416 -0.737856
6 0.950902 -3.858253 -0.736751
1 1.699073 -4.405833 -1.315337
6 0.000026 -4.557483 0.000001
1 0.000034 -5.648305 0.000009
6 -0.950856 -3.858255 0.736747
1 -1.699015 -4.405838 1.315345
6 -0.952454 -2.461417 0.737836
6 0.000008 -1.747346 -0.000018
6 -1.975673 -1.726139 1.567340
1 -2.744762 -2.418631 1.926936
1 -1.508490 -1.269260 2.454024
6 -4.030068 -0.518944 0.702473
6 -5.096988 -1.229813 1.250385
1 -4.944319 -2.082941 1.911311
6 -6.374284 -0.801057 0.917436
1 -7.237446 -1.329883 1.323135
6 -6.577982 0.300873 0.070170
1 -7.596866 0.608719 -0.167581
6 -5.515510 1.011228 -0.472156
1 -5.693998 1.863226 -1.124836
6 -4.226880 0.585407 -0.140366
6 -2.022174 0.271877 0.100672
6 2.659355 2.172026 1.387478
1 1.561812 2.207645 1.405377
6 3.153459 1.886333 2.797529
1 2.817957 2.689508 3.468977
1 4.249848 1.837753 2.857540
1 2.747167 0.934795 3.169842
6 3.162500 3.481792 0.801175
1 2.834083 4.314292 1.439573
1 2.752820 3.639806 -0.206820
1 4.258841 3.523033 0.737955
6 -2.659396 2.172008 -1.387479
1 -1.561854 2.207631 -1.405404
6 -3.153533 1.886306 -2.797517
1 -2.747248 0.934766 -3.169835
1 -2.818049 2.689478 -3.468978
1 -4.249923 1.837723 -2.857502
6 -3.162531 3.481776 -0.801172
1 -2.834126 4.314273 -1.439580
1 -2.752833 3.639795 0.206814
1 -4.258871 3.523017 -0.737933
68
AuH(nevado) opt
79 -2.445723 1.179730 -0.016442
7 -1.465182 3.089549 -0.042176
6 -2.123706 4.250652 -0.060099
1 -3.211019 4.174929 -0.065566
6 -1.464747 5.468626 -0.070424
1 -2.026810 6.401837 -0.085305
6 -0.077386 5.447844 -0.058977
1 0.481382 6.386639 -0.064093
6 0.636172 4.247812 -0.039872
6 -0.094265 3.038247 -0.033457
6 2.133773 4.313824 -0.024310
1 2.463766 5.360907 -0.014897
1 2.572215 3.830189 -0.909689
1 2.552827 3.819519 0.864393
6 0.460197 1.663948 -0.013747
6 -0.514000 0.664600 -0.004015
6 -0.223975 -0.701673 0.010283
6 1.114617 -1.089817 0.016296
1 1.395944 -2.144850 0.054662
6 2.129518 -0.115135 0.002559
6 1.806445 1.249290 -0.013253
1 2.631301 1.953795 -0.054386
6 -1.442490 -1.530360 0.024500
6 -2.673709 -0.818860 0.012960
6 -3.878310 -1.515421 0.022585
1 -4.802918 -0.941743 0.012957
6 -3.914687 -2.918555 0.044143
6 -2.692687 -3.602616 0.056153
1 -2.681595 -4.694451 0.073628
6 -1.477858 -2.924644 0.046483
1 -0.544984 -3.493718 0.056716
6 3.550747 -0.527417 -0.000553
6 3.989371 -1.615274 -0.761865
1 3.274285 -2.157409 -1.384382
6 5.327963 -2.001587 -0.767850
1 5.617655 -2.851168 -1.386115
6 6.289046 -1.320088 -0.015467
6 5.844113 -0.230381 0.747200
1 6.553953 0.327346 1.362070
6 4.510943 0.157579 0.757751
1 4.199808 0.992379 1.389833
6 7.765562 -1.714240 0.004207
6 8.052335 -2.920674 -0.889870
1 7.492047 -3.811305 -0.566701
1 9.123878 -3.168151 -0.845255
1 7.801558 -2.718478 -1.942429
6 8.174375 -2.069374 1.440930
1 8.028273 -1.222705 2.128016
1 9.238717 -2.352119 1.478017
1 7.580274 -2.915238 1.819582
6 8.610791 -0.532644 -0.492347
1 8.335867 -0.260005 -1.522909
1 9.681092 -0.794215 -0.479318
1 8.475946 0.358716 0.138267
6 -5.226461 -3.705059 0.054852
6 -6.450347 -2.789005 0.037576
1 -6.479481 -2.129502 0.918069
1 -7.367533 -3.397686 0.045654
1 -6.475943 -2.158337 -0.863913
6 -5.287562 -4.568039 1.323292
1 -4.450732 -5.280503 1.372821
1 -6.224657 -5.147530 1.348527
1 -5.247113 -3.939355 2.226066
6 -5.283310 -4.609544 -1.184544
1 -5.239618 -4.011097 -2.107500
1 -6.220416 -5.189486 -1.193866
1 -4.446506 -5.323390 -1.207509
1 -4.035893 1.578587 -0.028018
171
AuH (bezu) opt
79 -0.007782 -0.739959 -0.002760
1 -0.015529 -2.297147 0.003821
7 0.002255 1.316273 -0.012374
7 -2.879593 -1.750674 0.233408
7 -4.144217 -1.409539 0.216258
7 -4.130954 -0.108425 0.022082
7 2.853498 -1.778775 -0.215997
7 4.122044 -1.450849 -0.204839
7 4.121209 -0.147553 -0.032881
6 -1.100904 2.134782 -0.094841
6 -2.468576 1.797300 -0.175373
6 -3.384672 2.859509 -0.294159
1 -4.439420 2.622595 -0.375567
6 -3.009660 4.205440 -0.304757
6 -1.648752 4.515746 -0.176103
1 -1.318930 5.556566 -0.162304
6 -0.707799 3.500559 -0.074134
6 1.111266 2.128750 0.070730
6 2.479116 1.779715 0.149274
6 3.397529 2.835734 0.264266
1 4.454434 2.599161 0.340187
6 3.032127 4.188982 0.280980
6 1.677470 4.508933 0.158759
1 1.349191 5.548218 0.151087
6 0.730205 3.494527 0.053456
6 -2.858380 0.404361 -0.071006
6 -2.018056 -0.706947 0.058075
6 2.854550 0.380484 0.052774
6 2.002714 -0.723487 -0.058971
6 -4.038743 5.329173 -0.439709
6 -5.460944 4.791693 -0.599966
1 -6.163332 5.631807 -0.704231
1 -5.780927 4.200456 0.271321
1 -5.564154 4.160702 -1.496255
6 -3.990845 6.207541 0.818412
1 -2.996164 6.653229 0.969069
1 -4.235668 5.620347 1.717230
1 -4.717044 7.031718 0.739419
6 -3.700801 6.176782 -1.674049
1 -3.729073 5.565762 -2.589411
1 -2.699813 6.627587 -1.601472
1 -4.427237 6.996824 -1.786047
6 4.128353 5.247896 0.421004
6 3.549767 6.661995 0.461074
1 4.364626 7.392402 0.572208
1 2.863476 6.799376 1.310737
1 3.009485 6.910260 -0.465302
6 4.907769 5.003994 1.721213
1 5.403599 4.021504 1.722446
1 4.240791 5.049612 2.595922
1 5.689753 5.769435 1.846079
6 5.088487 5.147068 -0.772646
1 4.555186 5.306444 -1.722575
1 5.578507 4.162975 -0.818848
1 5.879533 5.909318 -0.691846
6 -2.535555 -3.112683 0.543162
6 -2.361749 -4.013891 -0.516166
6 -1.976878 -5.311596 -0.176663
1 -1.820530 -6.048953 -0.963625
6 -1.789987 -5.676730 1.153665
1 -1.491196 -6.698331 1.396141
6 -1.985952 -4.755944 2.175812
1 -1.845088 -5.061795 3.213911
6 -2.362585 -3.439423 1.892777
6 -2.627975 -3.600573 -1.948378
1 -2.354522 -2.534888 -2.037438
6 -1.787976 -4.372897 -2.958695
1 -2.107178 -5.424240 -3.033503
1 -0.721852 -4.354504 -2.693073
1 -1.903310 -3.930202 -3.959014
6 -4.121286 -3.734522 -2.264980
1 -4.330774 -3.385599 -3.287881
1 -4.740021 -3.153068 -1.566706
1 -4.434435 -4.788095 -2.194427
6 -2.555907 -2.431385 3.007557
1 -2.954807 -1.505926 2.566120
6 -1.223126 -2.081020 3.669951
1 -0.787761 -2.956204 4.176653
1 -1.366296 -1.293489 4.425384
1 -0.491390 -1.718852 2.931416
6 -3.579431 -2.920969 4.030829
1 -4.541918 -3.154528 3.552993
1 -3.752903 -2.148650 4.795140
1 -3.231105 -3.826496 4.551258
6 -5.407512 0.549844 -0.051308
6 -6.020151 0.655428 -1.307206
6 -7.257204 1.303698 -1.347486
1 -7.772722 1.415534 -2.302449
6 -7.841238 1.803945 -0.188482
1 -8.809816 2.303987 -0.243593
6 -7.200663 1.675214 1.039445
1 -7.672604 2.073186 1.939236
6 -5.957664 1.045499 1.137804
6 -5.371516 0.138244 -2.574984
1 -4.500168 -0.470878 -2.288550
6 -6.314738 -0.767578 -3.364341
1 -5.793113 -1.188405 -4.237138
1 -7.188832 -0.214993 -3.741854
1 -6.681030 -1.601244 -2.747659
6 -4.862077 1.301208 -3.429613
1 -4.367292 0.922404 -4.336930
1 -4.139219 1.922046 -2.879573
1 -5.693695 1.950384 -3.746861
6 -5.255352 0.919987 2.473343
1 -4.262562 0.477673 2.297185
6 -6.022865 -0.026885 3.396005
1 -7.027659 0.363489 3.621245
1 -5.490055 -0.150075 4.351097
1 -6.142124 -1.018794 2.935428
6 -5.027655 2.287736 3.116634
1 -4.447559 2.947631 2.454112
1 -4.471303 2.175996 4.059500
1 -5.979532 2.788589 3.352339
6 2.497447 -3.140203 -0.512082
6 2.311079 -3.472586 -1.858126
6 1.945359 -4.793809 -2.132965
1 1.800755 -5.105957 -3.168834
6 1.765107 -5.711237 -1.104737
1 1.474709 -6.736919 -1.340079
6 1.954366 -5.337052 0.222895
1 1.805637 -6.070907 1.014679
6 2.333014 -4.035149 0.553486
6 2.506930 -2.471984 -2.978697
1 2.736602 -1.494288 -2.529079
6 1.233073 -2.289755 -3.801993
1 1.384014 -1.515014 -4.568848
1 0.388987 -1.982083 -3.165928
1 0.947025 -3.218109 -4.320101
6 3.698924 -2.864987 -3.851200
1 3.530614 -3.833687 -4.347084
1 4.617882 -2.947509 -3.252397
1 3.864823 -2.112013 -4.636658
6 2.599643 -3.609468 1.982006
1 2.331376 -2.541660 2.059874
6 4.091422 -3.747718 2.303512
1 4.399854 -4.803400 2.244517
1 4.300415 -3.389150 3.323219
1 4.714359 -3.176365 1.600611
6 1.751969 -4.366702 2.997340
1 0.686443 -4.340639 2.729438
1 1.870504 -3.917262 3.994325
1 2.061376 -5.420288 3.080920
6 5.393319 0.516374 0.035193
6 5.960697 0.970703 -1.162742
6 7.158825 1.681612 -1.056659
1 7.637687 2.062464 -1.960143
6 7.746165 1.912849 0.183091
1 8.677926 2.478112 0.242802
6 7.161982 1.422407 1.346806
1 7.643950 1.601084 2.309262
6 5.965396 0.702729 1.301114
6 5.315275 0.735110 -2.512815
1 4.439044 0.086393 -2.362259
6 6.266236 -0.003480 -3.453934
1 5.762961 -0.224498 -4.407109
1 6.605558 -0.953209 -3.014881
1 7.157382 0.600594 -3.684451
6 4.816694 2.044861 -3.124776
1 5.649648 2.741827 -3.308131
1 4.093941 2.548473 -2.466222
1 4.325163 1.850536 -4.090236
6 5.323082 0.181252 2.570680
1 4.457999 -0.437588 2.286307
6 6.284490 -0.718311 3.346686
1 6.648957 -1.548196 2.723764
1 5.778817 -1.144323 4.226416
1 7.159578 -0.157799 3.710225
6 4.803581 1.329909 3.437035
1 4.069608 1.945586 2.896624
1 5.626013 1.988708 3.757716
1 4.319008 0.935175 4.342971
55
AuH (boch) opt
79 -0.000001 0.377958 0.000006
7 0.000002 -1.663653 -0.000071
6 -2.035648 0.051413 0.000003
6 -3.106299 0.939766 0.000039
1 -2.887220 2.009172 0.000074
6 -4.448928 0.519595 0.000027
6 -4.703634 -0.855338 -0.000036
1 -5.727711 -1.226752 -0.000059
6 -3.660425 -1.776958 -0.000069
1 -3.896908 -2.843677 -0.000116
6 -2.333897 -1.344405 -0.000047
6 -1.196932 -2.278344 -0.000073
6 -1.215723 -3.675832 -0.000094
1 -2.159177 -4.219612 -0.000096
6 0.000000 -4.356915 -0.000110
1 -0.000001 -5.448871 -0.000125
6 1.215723 -3.675834 -0.000103
1 2.159177 -4.219615 -0.000112
6 1.196934 -2.278346 -0.000081
6 2.333900 -1.344407 -0.000062
6 3.660429 -1.776959 -0.000098
1 3.896912 -2.843678 -0.000149
6 4.703637 -0.855339 -0.000072
1 5.727714 -1.226752 -0.000110
6 4.448929 0.519594 0.000002
6 3.106300 0.939764 0.000020
1 2.887220 2.009170 0.000054
6 2.035650 0.051410 -0.000009
6 -5.565499 1.563354 0.000070
6 -6.955682 0.927158 -0.000120
1 -7.120453 0.303990 -0.892467
1 -7.723194 1.716043 -0.000074
1 -7.120591 0.303752 0.892035
6 -5.434425 2.438916 1.254795
1 -6.227157 3.204025 1.270820
1 -4.465131 2.957093 1.291192
1 -5.524668 1.830841 2.168068
6 -5.434235 2.439242 -1.254403
1 -5.524370 1.831412 -2.167851
1 -4.464925 2.957409 -1.290536
1 -6.226947 3.204374 -1.270331
6 5.565499 1.563355 0.000042
6 5.434486 2.438841 1.254828
1 4.465196 2.957019 1.291298
1 6.227224 3.203944 1.270866
1 5.524765 1.830707 2.168058
6 6.955684 0.927164 -0.000263
1 7.120646 0.303704 0.891846
1 7.723194 1.716052 -0.000209
1 7.120408 0.304052 -0.892657
6 5.434167 2.439319 -1.254370
1 4.464850 2.957477 -1.290430
1 5.524273 1.831549 -2.167860
1 6.226868 3.204463 -1.270281
1 -0.000009 1.938363 0.000276
62
Au(CCC) opt

79 0.000011 -0.483659 0.000051
7 2.992979 -1.128295 -0.282534
7 2.577460 0.585558 1.003742
7 -2.577398 0.585565 -1.003728
7 -2.992997 -1.128254 0.282564
6 1.989785 -0.480701 0.380192
6 4.204410 -0.478450 -0.098576
6 5.497703 -0.721694 -0.562427
1 5.724039 -1.566584 -1.210678
6 6.500849 0.161809 -0.172313
1 7.521255 -0.005438 -0.520675
6 6.226046 1.260238 0.652959
1 7.035100 1.935654 0.935315
6 4.937645 1.509254 1.117355
1 4.726861 2.369035 1.753532
6 3.932582 0.626336 0.729010
6 1.836887 1.636714 1.692300
1 2.571720 2.289185 2.180827
1 1.247725 1.157303 2.488075
6 0.906570 2.430750 0.787923
6 0.916536 3.828697 0.790035
1 1.630518 4.384919 1.407017
6 -0.000061 4.525077 0.000100
1 -0.000109 5.617109 0.000152
6 -0.916600 3.828690 -0.789899
1 -1.630639 4.384908 -1.406821
6 -0.906502 2.430746 -0.787924
6 0.000074 1.723695 -0.000043
6 -1.836789 1.636692 -1.692308
1 -2.571607 2.289147 -2.180879
1 -1.247608 1.157241 -2.488043
6 -3.932543 0.626334 -0.729106
6 -4.937587 1.509230 -1.117554
1 -4.726766 2.368993 -1.753743
6 -6.226020 1.260212 -0.653250
1 -7.035060 1.935608 -0.935689
6 -6.500873 0.161803 0.172034
1 -7.521304 -0.005445 0.520322
6 -5.497749 -0.721676 0.562251
1 -5.724123 -1.566550 1.210508
6 -4.204422 -0.478429 0.098492
6 -1.989764 -0.480673 -0.380108
6 2.752375 -2.343180 -1.060430
1 1.679796 -2.532914 -0.882723
6 2.956033 -2.090655 -2.546162
1 2.678403 -2.989252 -3.117127
1 4.001059 -1.844840 -2.789693
1 2.319741 -1.259002 -2.882182
6 3.549894 -3.520928 -0.519399
1 3.242129 -4.439401 -1.040731
1 3.355679 -3.655170 0.554678
1 4.634254 -3.404709 -0.661375
6 -2.752438 -2.343114 1.060515
1 -1.679840 -2.532829 0.882906
6 -2.956232 -2.090552 2.546222
1 -2.319990 -1.258875 2.882276
1 -2.678629 -2.989128 3.117234
1 -4.001286 -1.844759 2.789658
6 -3.549887 -3.520889 0.519442
1 -3.242164 -4.439340 1.040837
1 -3.355561 -3.655165 -0.554611
1 -4.634263 -3.404678 0.661303
67
Au (nevado) opt

79 -2.399528 1.203424 0.188100
7 -1.435643 3.111956 0.269456
6 -2.057719 4.293935 0.448096
1 -3.088704 4.227027 0.799953
6 -1.442030 5.509568 0.240901
1 -1.990968 6.437983 0.405327
6 -0.097401 5.510531 -0.156477
1 0.423877 6.453222 -0.341956
6 0.578548 4.309391 -0.352059
6 -0.115402 3.093649 -0.162692
6 2.001511 4.346242 -0.829665
1 2.240517 5.339010 -1.238647
1 2.182699 3.589274 -1.606160
1 2.714562 4.145651 -0.013650
6 0.401277 1.752742 -0.427960
6 -0.588608 0.799498 -0.812168
6 -0.298376 -0.579592 -0.640038
6 1.020095 -0.993623 -0.505620
1 1.269196 -2.057673 -0.447174
6 2.053909 -0.041182 -0.311721
6 1.717669 1.313946 -0.196099
1 2.503229 2.011670 0.096142
6 -1.496206 -1.437734 -0.459960
6 -2.679902 -0.796818 0.024242
6 -3.821586 -1.588992 0.209537
1 -4.718814 -1.099819 0.588298
6 -3.845152 -2.966810 -0.050059
6 -2.661786 -3.567765 -0.501587
1 -2.634299 -4.640558 -0.712262
6 -1.508259 -2.814216 -0.697291
1 -0.602477 -3.307309 -1.062869
6 3.449114 -0.482186 -0.152817
6 3.945220 -1.597233 -0.846360
1 3.279928 -2.133695 -1.526005
6 5.266060 -2.018117 -0.715380
1 5.587866 -2.888004 -1.289879
6 6.171822 -1.348182 0.113981
6 5.678561 -0.234108 0.809560
1 6.337730 0.319901 1.483694
6 4.360730 0.184548 0.687244
1 4.016029 1.035582 1.277912
6 7.628580 -1.777489 0.285976
6 7.971512 -3.006115 -0.556957
1 7.355517 -3.874680 -0.278100
1 9.027460 -3.280717 -0.404558
1 7.826208 -2.815104 -1.631276
6 7.890365 -2.119368 1.759853
1 7.690853 -1.258804 2.415607
1 8.940412 -2.422844 1.909237
1 7.240997 -2.945531 2.088263
6 8.554304 -0.629482 -0.141311
1 8.389036 -0.370007 -1.198485
1 9.612630 -0.914186 -0.015319
1 8.375078 0.277105 0.455671
6 -5.095972 -3.825922 0.155649
6 -6.291638 -3.007824 0.644948
1 -6.086120 -2.528940 1.614059
1 -7.167334 -3.665648 0.770612
1 -6.561229 -2.217253 -0.071442
6 -4.804550 -4.914535 1.198426
1 -3.971900 -5.561174 0.883602
1 -5.690917 -5.553100 1.357240
1 -4.526733 -4.460862 2.162435
6 -5.485245 -4.488115 -1.173815
1 -5.702673 -3.724159 -1.936356
1 -6.381867 -5.119797 -1.049025
1 -4.674220 -5.122624 -1.561255
170
Au (bezu) opt
79 -0.011695 -0.934099 -0.309018
7 -0.042841 1.417952 0.041471
7 2.922884 -1.743716 -0.186700
7 4.160065 -1.371500 0.057914
7 4.065097 -0.063634 0.192669
6 1.040177 2.220717 -0.010473
6 0.676026 3.594023 -0.206393
6 1.646231 4.588473 -0.242022
1 1.347131 5.630143 -0.367025
6 2.998480 4.241438 -0.129597
6 3.342110 2.882595 -0.030124
1 4.400985 2.644829 -0.010137
6 2.407689 1.833907 0.029748
6 4.119450 5.284867 -0.099177
1 5.250426 4.239254 1.459697
1 4.680770 4.980426 -2.188984
6 2.780917 0.416613 0.025735
6 1.997033 -0.742710 -0.210935
6 2.657347 -3.125930 -0.473099
6 2.269051 -3.963721 0.580789
6 1.966840 -5.287115 0.257785
1 1.645226 -5.971631 1.042415
6 2.057501 -5.741188 -1.054619
1 1.812562 -6.779985 -1.285940
6 2.452637 -4.882393 -2.073095
1 2.513932 -5.250938 -3.098323
6 2.760023 -3.545325 -1.804052
6 2.210511 -3.447699 2.002704
1 1.880353 -2.396970 1.946422
6 1.198406 -4.191026 2.864292
1 0.208566 -4.213584 2.387612
1 1.102819 -3.692194 3.840673
1 1.511888 -5.228630 3.063610
6 3.602868 -3.484249 2.640272
1 3.961819 -4.523187 2.721399
1 3.573527 -3.054384 3.654023
1 4.335375 -2.919117 2.046314
6 3.122792 -2.588308 -2.920892
1 3.569308 -1.693272 -2.462766
6 4.161900 -3.173177 -3.873957
1 4.464666 -2.415448 -4.613125
1 3.763387 -4.032031 -4.436658
1 5.061006 -3.507017 -3.335155
6 1.862792 -2.145438 -3.667098
1 2.109646 -1.382958 -4.422507
1 1.122246 -1.721643 -2.971177
1 1.396414 -2.999497 -4.183942
6 5.275148 0.625210 0.535701
6 5.473462 0.987059 1.873668
6 6.644478 1.691113 2.169989
1 6.834984 2.002400 3.198595
6 7.564789 2.000897 1.175410
1 8.470114 2.556030 1.428578
6 7.341384 1.608657 -0.141484
1 8.074835 1.855749 -0.910008
6 6.184303 0.911634 -0.494043
6 4.474191 0.658235 2.963556
1 3.674969 0.046491 2.519281
6 3.826428 1.927839 3.518347
1 4.575736 2.580468 3.995069
1 3.073383 1.668926 4.278423
1 3.328795 2.501568 2.723566
6 5.123011 -0.173248 4.069819
1 5.579448 -1.089321 3.666939
1 4.368769 -0.465273 4.816736
1 5.907200 0.394097 4.595906
6 5.931704 0.462668 -1.918513
1 4.850087 0.279345 -2.019947
6 6.303268 1.519802 -2.954004
1 7.386969 1.715254 -2.975053
1 5.785830 2.470909 -2.763178
1 6.017796 1.172723 -3.958531
6 6.658593 -0.858127 -2.182995
1 7.747567 -0.729876 -2.073033
1 6.458554 -1.210127 -3.206681
1 6.331399 -1.635485 -1.477671
7 -2.931669 -1.785001 0.076975
7 -4.174708 -1.379873 0.241943
7 -4.099093 -0.076063 0.071152
6 -1.120479 2.190613 -0.212732
6 -0.761886 3.572515 -0.359863
6 -1.732805 4.522006 -0.643936
1 -1.452218 5.574505 -0.737688
6 -3.066640 4.127740 -0.843569
6 -3.392702 2.769237 -0.731807
1 -4.419688 2.475383 -0.922774
6 -2.462374 1.771312 -0.387879
6 -4.125859 5.187140 -1.159900
6 -5.503014 4.574662 -1.415352
1 -5.875439 4.017407 -0.543006
1 -5.489926 3.889599 -2.277255
1 -6.228948 5.372263 -1.636970
6 -4.244406 6.142647 0.036729
1 -4.551879 5.593965 0.940789
1 -4.992437 6.927860 -0.162433
1 -3.285909 6.636821 0.255870
6 -3.716444 5.979112 -2.409127
1 -4.468150 6.750969 -2.642227
1 -3.625281 5.312009 -3.280223
1 -2.749300 6.485670 -2.274313
6 -2.825361 0.365858 -0.215975
6 -2.026299 -0.803229 -0.210060
6 -2.622368 -3.162669 0.348151
6 -2.235403 -3.987364 -0.717532
6 -1.903704 -5.307804 -0.407889
1 -1.582986 -5.979759 -1.203283
6 -1.974060 -5.776033 0.899076
1 -1.714631 -6.814010 1.118018
6 -2.368863 -4.931671 1.930629
1 -2.414325 -5.313623 2.950654
6 -2.693135 -3.595165 1.682284
6 -2.214216 -3.469043 -2.140018
1 -1.818565 -2.442057 -2.093415
6 -1.285568 -4.257132 -3.053499
1 -0.274082 -4.324305 -2.627086
1 -1.212205 -3.753984 -4.029374
1 -1.655677 -5.278204 -3.242420
6 -3.635828 -3.415718 -2.705319
1 -4.063473 -4.428692 -2.782972
1 -3.634520 -2.967902 -3.711660
1 -4.305280 -2.821296 -2.066924
6 -3.043677 -2.643703 2.812194
1 -3.791563 -1.939126 2.420585
6 -3.677466 -3.336239 4.013317
1 -4.025433 -2.581483 4.734695
1 -2.959330 -3.980760 4.545006
1 -4.540950 -3.952376 3.720586
6 -1.812911 -1.836648 3.237672
1 -2.094419 -1.071305 3.978075
1 -1.334008 -1.332206 2.384989
1 -1.061850 -2.495922 3.699634
6 -5.299491 0.669885 0.320125
6 -6.292530 0.675651 -0.669244
6 -7.458841 1.393460 -0.395882
1 -8.258849 1.420021 -1.137141
6 -7.607338 2.082705 0.803307
1 -8.522754 2.645852 0.995335
6 -6.595097 2.063553 1.756331
1 -6.723607 2.610927 2.691846
6 -5.413608 1.348504 1.540934
6 -6.123689 -0.081075 -1.970246
1 -5.057822 -0.337578 -2.071645
6 -6.500251 0.760178 -3.187130
1 -7.571883 1.013741 -3.198446
1 -6.286829 0.201394 -4.110942
1 -5.928004 1.699327 -3.217484
6 -6.913405 -1.390305 -1.921925
1 -6.595824 -2.007051 -1.068668
1 -6.760155 -1.969728 -2.845593
1 -7.992518 -1.192262 -1.818321
6 -4.332157 1.320385 2.601920
1 -3.495204 0.714646 2.225404
6 -3.785387 2.720352 2.883090
1 -4.565012 3.378949 3.299360
1 -3.392254 3.184268 1.967385
1 -2.967071 2.665585 3.617055
6 -4.846988 0.649749 3.876296
1 -5.667981 1.226338 4.331429
1 -4.039635 0.575747 4.621290
1 -5.222497 -0.364543 3.672764
6 4.812968 5.231291 1.270552
1 4.095613 5.442373 2.078911
1 5.625286 5.975201 1.326369
6 5.153515 4.990811 -1.194514
1 5.942946 5.760127 -1.195704
1 5.645081 4.019142 -1.038669
6 3.587506 6.701759 -0.315399
1 2.873706 6.994121 0.469693
1 3.086245 6.803679 -1.290268
1 4.421108 7.420403 -0.290141
54
Au (boch) opt
79 0.000000 -0.499466 0.167247
7 0.000000 1.762328 -0.565211
6 -2.031322 -0.055348 0.029803
6 -3.158776 -0.889411 0.068411
1 -2.985769 -1.951426 0.266016
6 -4.482646 -0.456022 -0.120137
6 -4.696700 0.902770 -0.367062
1 -5.702254 1.292381 -0.531774
6 -3.616196 1.782278 -0.414932
1 -3.801569 2.840731 -0.624939
6 -2.307509 1.333332 -0.227972
6 -1.172004 2.296030 -0.204965
6 -1.211243 3.598440 0.311285
1 -2.156988 4.058651 0.603985
6 -0.000001 4.262286 0.516435
1 -0.000002 5.276318 0.925425
6 1.211241 3.598443 0.311281
1 2.156987 4.058658 0.603974
6 1.172004 2.296031 -0.204966
6 2.307509 1.333333 -0.227971
6 3.616197 1.782279 -0.414927
1 3.801571 2.840733 -0.624930
6 4.696701 0.902771 -0.367059
1 5.702255 1.292383 -0.531768
6 4.482646 -0.456021 -0.120138
6 3.158777 -0.889410 0.068409
1 2.985770 -1.951426 0.266012
6 2.031322 -0.055348 0.029803
6 -5.627828 -1.469962 -0.048777
6 -6.995155 -0.826076 -0.282292
1 -7.215213 -0.055648 0.472928
1 -7.785414 -1.592099 -0.221429
1 -7.058121 -0.356673 -1.276281
6 -5.419175 -2.549526 -1.120209
1 -6.224685 -3.302942 -1.077579
1 -4.458334 -3.066665 -0.985919
1 -5.416497 -2.101029 -2.125974
6 -5.639818 -2.125950 1.339247
1 -5.797629 -1.369147 2.123568
1 -4.685956 -2.629453 1.552264
1 -6.448040 -2.874296 1.410688
6 5.627828 -1.469963 -0.048779
6 5.419161 -2.549541 -1.120192
1 4.458308 -3.066658 -0.985898
1 6.224655 -3.302973 -1.077545
1 5.416497 -2.101062 -2.125966
6 6.995154 -0.826083 -0.282317
1 7.058108 -0.356683 -1.276308
1 7.785411 -1.592110 -0.221467
1 7.215226 -0.055654 0.472899
6 5.639831 -2.125930 1.339254
1 4.685980 -2.629451 1.552280
1 5.797628 -1.369113 2.123565
1 6.448068 -2.874260 1.410705
66
Au(HCOO)CCC  opt
79 -0.029076 -0.195459 0.082842
8 -0.040168 -2.265739 0.373595
8 0.762083 -2.365550 -1.719034
7 -2.997527 -0.853248 -0.452047
7 -2.673188 0.837164 0.885880
7 2.595906 0.742230 -0.867125
7 2.964148 -0.728001 0.697854
6 -2.057903 -0.095885 0.137945
6 -4.259784 -0.416629 -0.049494
6 -5.552966 -0.861441 -0.334004
1 -5.741289 -1.714404 -0.982572
6 -6.604071 -0.173598 0.257199
1 -7.626445 -0.496878 0.058130
6 -6.385436 0.922788 1.108410
1 -7.240927 1.432585 1.552875
6 -5.103259 1.365576 1.402135
1 -4.937545 2.208592 2.073054
6 -4.048367 0.675820 0.806827
6 -1.950620 1.900262 1.575565
1 -1.447361 1.472270 2.456682
1 -2.690254 2.622496 1.938240
6 -0.966041 2.574634 0.653641
6 -0.972861 3.965123 0.522665
1 -1.688284 4.558196 1.096967
6 -0.081630 4.597398 -0.338294
1 -0.094671 5.683489 -0.437422
6 0.824984 3.840655 -1.073507
1 1.525804 4.335926 -1.749438
6 0.850768 2.449765 -0.950900
6 -0.047122 1.818169 -0.083204
6 1.845975 1.637002 -1.739367
1 1.349159 1.031475 -2.513351
1 2.564570 2.293520 -2.241650
6 3.974397 0.647488 -0.755392
6 5.010017 1.289634 -1.431690
1 4.821264 2.013913 -2.224097
6 6.304198 0.961302 -1.052570
1 7.145335 1.439736 -1.555426
6 6.552746 0.024311 -0.035868
1 7.583674 -0.207160 0.234284
6 5.520359 -0.618755 0.633960
1 5.733729 -1.342344 1.417753
6 4.215298 -0.295955 0.255206
6 2.003985 -0.091727 0.003934
6 -2.704925 -1.910493 -1.439118
1 -1.618227 -1.853828 -1.580663
6 -3.350755 -1.593486 -2.779619
1 -2.986182 -2.313668 -3.525609
1 -3.076844 -0.584251 -3.119364
1 -4.446691 -1.665057 -2.754714
6 -3.057668 -3.279797 -0.883413
1 -2.746015 -4.052686 -1.600721
1 -4.138454 -3.395392 -0.716313
1 -2.532745 -3.455671 0.065553
6 2.706867 -1.690659 1.785041
1 1.615132 -1.800031 1.793348
6 3.160385 -1.122930 3.120952
1 2.878545 -1.817451 3.925167
1 2.680094 -0.153861 3.320008
1 4.249637 -0.981569 3.167374
6 3.300175 -3.052367 1.457147
1 2.934487 -3.788650 2.186761
1 4.398049 -3.057909 1.501513
1 2.998183 -3.381805 0.453111
6 0.429952 -2.888955 -0.667848
1 0.490381 -3.988528 -0.510434
71
Au(HCOO) (nevado) opt
79 2.158420 -0.879737 0.075647
7 1.318901 -2.861068 0.078051
6 2.038071 -3.975752 0.073776
1 3.108472 -3.849126 0.007194
6 1.441935 -5.219140 0.108116
1 2.048130 -6.114055 0.100973
6 0.064302 -5.272081 0.144511
1 -0.439388 -6.231627 0.174520
6 -0.709722 -4.116615 0.137040
6 -0.042788 -2.881976 0.097421
6 -2.198213 -4.268089 0.174177
1 -2.458680 -5.323898 0.241112
1 -2.670175 -3.866316 -0.724541
1 -2.636103 -3.760904 1.035667
6 -0.656655 -1.540206 0.070528
6 0.248234 -0.486315 0.050875
6 -0.120824 0.855414 0.024383
6 -1.474671 1.156218 0.007009
1 -1.810808 2.186479 0.012057
6 -2.423703 0.130158 0.014244
6 -2.015614 -1.203165 0.046814
1 -2.784488 -1.955995 0.022670
6 1.028163 1.762265 0.038525
6 2.282061 1.125238 0.073441
6 3.451749 1.857062 0.100711
1 4.391329 1.324240 0.134778
6 3.418735 3.253534 0.089327
6 2.171742 3.876750 0.050679
1 2.113456 4.958583 0.040267
6 0.993212 3.149902 0.026639
1 0.043030 3.671844 -0.000122
6 -3.862690 0.451150 -0.015382
6 -4.352265 1.497736 -0.789762
1 -3.667654 2.073919 -1.401179
6 -5.705946 1.796682 -0.821288
1 -6.037600 2.614040 -1.447262
6 -6.629029 1.065707 -0.081281
6 -6.132385 0.018098 0.695443
1 -6.811352 -0.572551 1.299176
6 -4.784877 -0.284032 0.730067
1 -4.435210 -1.086218 1.369662
6 -8.122129 1.365105 -0.089539
6 -8.469806 2.539425 -0.998258
1 -7.976672 3.459359 -0.677251
1 -9.547093 2.714746 -0.971175
1 -8.192203 2.344161 -2.036214
6 -8.577521 1.705834 1.333222
1 -8.390405 0.882757 2.024480
1 -9.649586 1.917394 1.346064
1 -8.050775 2.585232 1.709147
6 -8.883275 0.131008 -0.584696
1 -8.578565 -0.131391 -1.599844
1 -9.958325 0.327170 -0.589958
1 -8.704352 -0.735655 0.053487
6 4.687613 4.096623 0.117261
6 5.948069 3.238815 0.156197
1 5.979989 2.605876 1.045188
1 6.827667 3.885596 0.175788
1 6.027048 2.596203 -0.722923
6 4.673833 4.990216 1.361859
1 3.811646 5.658851 1.368945
1 5.576448 5.605678 1.394421
1 4.638037 4.387004 2.271237
6 4.740177 4.973483 -1.138135
1 4.751477 4.358221 -2.040012
1 5.643987 5.588005 -1.131417
1 3.880422 5.642459 -1.199434
8 4.218264 -1.159320 0.227504
6 4.776114 -1.903015 -0.664141
8 4.221970 -2.544089 -1.538479
1 5.877530 -1.922372 -0.558849
174
Au(HCOO) bezu opt
 79    -0.010042   -0.685721   -0.224353
  7    -0.043595    1.306841   -0.213284
  7     2.919700   -1.621796   -0.602939
  7     4.165875   -1.267933   -0.402592
  7     4.105974   -0.012092   -0.030069
  6     1.042639    2.149712   -0.054036
  6     0.633477    3.499074   -0.164762
  6     1.532222    4.541555    0.053823
  1     1.178985    5.570262   -0.013408
  6     2.861510    4.262039    0.374694
  6     3.268876    2.919987    0.392637
  1     4.316242    2.708695    0.586670
  6     2.400258    1.843911    0.161109
  6     3.886486    5.349619    0.701315
  1     4.941263    4.131991    2.194761
  1     4.674742    5.447184   -1.335046
  6     2.821781    0.467708   -0.006979
  6     2.021109   -0.619163   -0.358374
  6     2.729503   -2.921183   -1.202845
  6     2.737963   -4.044114   -0.369956
  6     2.627740   -5.286022   -0.995413
  1     2.616376   -6.191347   -0.388995
  6     2.499265   -5.382247   -2.376237
  1     2.398700   -6.363730   -2.842096
  6     2.481997   -4.240038   -3.167152
  1     2.380137   -4.334768   -4.249036
  6     2.611899   -2.969770   -2.597987
  6     2.851933   -3.918049    1.133400
  1     2.544035   -2.892990    1.397474
  6     1.904995   -4.869220    1.859862
  1     0.883986   -4.782509    1.463940
  1     1.892616   -4.635942    2.935611
  1     2.228929   -5.917127    1.761407
  6     4.302605   -4.104691    1.582450
  1     4.659627   -5.116379    1.332540
  1     4.389187   -3.975913    2.672739
  1     4.972057   -3.382233    1.092043
  6     2.629907   -1.727161   -3.468253
  1     3.011396   -0.890151   -2.862057
  6     3.571777   -1.880173   -4.661658
  1     3.661720   -0.923339   -5.198074
  1     3.198825   -2.623140   -5.382963
  1     4.575698   -2.193577   -4.341704
  6     1.219758   -1.354560   -3.929166
  1     1.243846   -0.457432   -4.566526
  1     0.558236   -1.140625   -3.075193
  1     0.766973   -2.173340   -4.510255
  6     5.331472    0.641816    0.336983
  6     5.665299    0.672612    1.696777
  6     6.826242    1.372918    2.037243
  1     7.128163    1.434842    3.083811
  6     7.602572    1.985573    1.059397
  1     8.504616    2.528182    1.347867
  6     7.246954    1.908480   -0.284830
  1     7.875642    2.386743   -1.036395
  6     6.091612    1.232820   -0.682254
  6     4.813334    0.008169    2.759714
  1     4.050532   -0.603760    2.253458
  6     4.081269    1.051914    3.605689
  1     4.794607    1.691018    4.149951
  1     3.439125    0.556949    4.350402
  1     3.448509    1.705183    2.986724
  6     5.640397   -0.939969    3.626732
  1     6.162563   -1.689508    3.014587
  1     4.986505   -1.470647    4.335079
  1     6.394214   -0.398107    4.218422
  6     5.696391    1.109405   -2.139009
  1     4.610435    0.920243   -2.174668
  6     5.953456    2.381610   -2.940296
  1     7.028571    2.598109   -3.035517
  1     5.465698    3.254117   -2.482750
  1     5.558245    2.264792   -3.960159
  6     6.403773   -0.096368   -2.764144
  1     7.496618    0.035875   -2.728768
  1     6.109328   -0.209511   -3.818344
  1     6.157686   -1.026796   -2.231835
  7    -2.852333   -1.607229    0.622603
  7    -4.092706   -1.202148    0.747754
  7    -4.112735    0.001855    0.231214
  6    -1.148567    2.101248   -0.457281
  6    -0.774188    3.467406   -0.480134
  6    -1.710647    4.453788   -0.767967
  1    -1.396419    5.499076   -0.787929
  6    -3.039513    4.108382   -1.046120
  6    -3.407949    2.764052   -0.931550
  1    -4.448372    2.497125   -1.083608
  6    -2.500415    1.746012   -0.594939
  6    -4.050937    5.194226   -1.416477
  6    -5.427360    4.610348   -1.735780
  1    -5.866981    4.091598   -0.870786
  1    -5.385919    3.902394   -2.578179
  1    -6.114612    5.421254   -2.018553
  6    -4.197084    6.166316   -0.237129
  1    -4.568220    5.644223    0.658304
  1    -4.910533    6.966994   -0.487196
  1    -3.239653    6.642675    0.022455
  6    -3.547144    5.952561   -2.652072
  1    -4.261421    6.742166   -2.932464
  1    -3.432436    5.273388   -3.510701
  1    -2.574658    6.434264   -2.471248
  6    -2.879033    0.402608   -0.210845
  6    -2.033195   -0.678557    0.032721
  6    -2.549506   -2.893617    1.205512
  6    -3.045655   -4.039306    0.566904
  6    -2.775836   -5.263052    1.182282
  1    -3.125986   -6.182973    0.714847
  6    -2.056303   -5.326156    2.368525
  1    -1.852856   -6.295307    2.827230
  6    -1.592878   -4.164510    2.975587
  1    -1.036754   -4.230289    3.912103
  6    -1.832530   -2.912108    2.409303
  6    -3.864810   -3.974731   -0.708671
  1    -3.622735   -3.022446   -1.213202
  6    -3.540845   -5.103167   -1.687067
  1    -2.460491   -5.193045   -1.863572
  1    -4.048649   -4.917880   -2.645628
  1    -3.908382   -6.072488   -1.315780
  6    -5.361221   -3.970069   -0.378281
  1    -5.640517   -4.906751    0.129432
  1    -5.956694   -3.898223   -1.301687
  1    -5.632337   -3.133852    0.280565
  6    -1.362533   -1.657483    3.118927
  1    -1.586064   -0.789508    2.480258
  6    -2.129280   -1.460143    4.427431
  1    -1.824580   -0.521413    4.915744
  1    -1.934743   -2.283924    5.131589
  1    -3.214140   -1.421085    4.250503
  6     0.149044   -1.670291    3.349255
  1     0.481452   -0.708629    3.770183
  1     0.693210   -1.850177    2.410374
  1     0.441345   -2.462009    4.056210
  6    -5.340077    0.745626    0.311429
  6    -6.278154    0.589039   -0.718122
  6    -7.439298    1.359884   -0.625007
  1    -8.201274    1.278630   -1.400825
  6    -7.639196    2.225354    0.446586
  1    -8.554493    2.817828    0.497868
  6    -6.689178    2.336577    1.456321
  1    -6.869593    3.009232    2.296370
  6    -5.507520    1.591968    1.414891
  6    -6.037008   -0.339310   -1.892056
  1    -5.255835   -1.056901   -1.596664
  6    -5.520190    0.442816   -3.102238
  1    -6.253505    1.201214   -3.419890
  1    -5.346619   -0.235500   -3.951440
  1    -4.573986    0.960402   -2.884227
  6    -7.278158   -1.154031   -2.247830
  1    -7.671086   -1.691233   -1.372544
  1    -7.030747   -1.894914   -3.022600
  1    -8.083322   -0.521110   -2.651500
  6    -4.488234    1.691557    2.531518
  1    -3.622439    1.065505    2.265890
  6    -3.973724    3.119857    2.706093
  1    -4.783056    3.807567    2.997824
  1    -3.520742    3.497781    1.778089
  1    -3.211623    3.153001    3.499227
  6    -5.069852    1.131723    3.830583
  1    -5.930112    1.727930    4.172816
  1    -4.311996    1.148107    4.628325
  1    -5.410878    0.094044    3.698538
  6     4.435246    5.106450    2.115203
  1     3.626513    5.131184    2.861719
  1     5.168737    5.884473    2.378670
  6     5.040808    5.291739   -0.308272
  1     5.780059    6.077455   -0.087358
  1     5.565917    4.325512   -0.272858
  6     3.267549    6.746146    0.652681
  1     2.444042    6.854458    1.375054
  1     2.884841    6.990312   -0.350214
  1     4.029685    7.497694    0.905508
  8     0.062577   -2.669508   -0.090789
  6    -0.368204   -3.432099   -1.081062
  8    -0.362742   -4.634619   -1.007157
  1    -0.742957   -2.886143   -1.978025
58
Au(HCOO) (boch) opt
79 -0.000026 -0.122160 -0.092988
7 -0.000032 1.848480 0.022027
6 2.033635 0.172167 -0.082418
6 3.073458 -0.741603 -0.150465
1 2.823245 -1.801914 -0.230669
6 4.421971 -0.342840 -0.119281
6 4.699130 1.026589 -0.023093
1 5.730353 1.376452 0.003565
6 3.676377 1.968665 0.040278
1 3.933012 3.028191 0.112980
6 2.343514 1.554503 0.011674
6 1.202380 2.469684 0.075082
6 1.212985 3.861485 0.182649
1 2.159356 4.397823 0.227649
6 -0.000047 4.542715 0.234291
1 -0.000053 5.631090 0.319479
6 -1.213072 3.861469 0.182674
1 -2.159450 4.397795 0.227694
6 -1.202451 2.469670 0.075107
6 -2.343577 1.554475 0.011723
6 -3.676445 1.968617 0.040331
1 -3.933097 3.028140 0.113029
6 -4.699184 1.026524 -0.023038
1 -5.730412 1.376373 0.003617
6 -4.422008 -0.342902 -0.119226
6 -3.073488 -0.741648 -0.150402
1 -2.823245 -1.801952 -0.230604
6 -2.033683 0.172142 -0.082363
6 5.519913 -1.402889 -0.185300
6 6.921165 -0.793583 -0.139986
1 7.101336 -0.116543 -0.989172
1 7.673782 -1.595015 -0.189610
1 7.094325 -0.233869 0.791952
6 5.364394 -2.354719 1.009974
1 6.139548 -3.136917 0.976790
1 4.383071 -2.850906 1.011918
1 5.465339 -1.809839 1.961096
6 5.375514 -2.192351 -1.494568
1 5.481486 -1.528959 -2.366768
1 4.396644 -2.688321 -1.566379
1 6.153207 -2.970182 -1.557339
6 -5.519940 -1.402959 -0.185268
6 -5.364417 -2.354818 1.009982
1 -4.383099 -2.851014 1.011901
1 -6.139576 -3.137010 0.976786
1 -5.465351 -1.809961 1.961118
6 -6.921198 -0.793668 -0.139944
1 -7.094366 -0.233976 0.792005
1 -7.673807 -1.595106 -0.189589
1 -7.101373 -0.116610 -0.989116
6 -5.375528 -2.192390 -1.494554
1 -4.396651 -2.688343 -1.566375
1 -5.481508 -1.528979 -2.366739
1 -6.153211 -2.970230 -1.557344
8 -0.000102 -2.117328 -0.276898
6 0.000285 -2.735446 0.877492
8 0.000661 -2.227775 1.977908
1 0.000225 -3.839481 0.723831



