77
Au1
 S                 -5.97055700    1.56104600   -1.55718700
 N                  2.50140100    0.58770700   -0.19140900
 C                  2.00874300   -0.62834800   -0.16441100
 C                  1.74805500    1.71105900    0.32544800
 C                  3.00531400   -1.65329000   -0.64967900
 C                  1.93876200    2.05739100    1.66742700
 C                  4.85337100   -0.06687600    0.01769700
 H                  5.77690800   -0.09666700   -0.56626500
 H                  5.09346600    0.41517100    0.96853200
 C                  0.87129500    2.41346500   -0.50937300
 C                  3.36148700   -1.28190400   -2.11757300
 H                  4.22140100   -1.90506700   -2.38641000
 C                  4.27714300    2.24234400   -0.78071400
 H                  3.59390700    2.85981500   -1.36372300
 H                  5.27195800    2.30803700   -1.22535300
 H                  4.32344800    2.64813000    0.23130200
 C                  4.26783700   -1.46375600    0.21973700
 H                  3.99496200   -1.61137500    1.26680600
 H                  4.99226700   -2.24131200   -0.03287700
 C                  3.77914000    0.19975000   -2.18051200
 H                  4.75319200    0.32111200   -2.66086100
 H                  3.05636800    0.77845400   -2.76403000
 C                  3.85888900    0.78784100   -0.77168700
 C                  2.44980600   -3.08664100   -0.52045400
 H                  1.45499400   -3.07143100   -0.98119800
 C                  2.21739300   -1.55668700   -3.08974100
 H                  1.98545000   -2.61738800   -3.17840800
 H                  2.47229900   -1.18300000   -4.08348900
 H                  1.30505700   -1.04943000   -2.76191000
 C                  1.28394400    3.18714700    2.14930900
 H                  1.41180400    3.46886500    3.18840400
 C                  2.75068000    1.20921000    2.62392300
 H                  3.21206800    0.39746200    2.05957400
 C                  0.24636400    3.54133100    0.01732700
 H                 -0.43531600    4.10316300   -0.61057000
 C                  2.28060800   -3.50761400    0.93865900
 H                  1.65131700   -4.39616200    1.00145500
 H                  1.81161400   -2.72532800    1.54140300
 H                  3.24818900   -3.75542200    1.38440500
 C                  0.46091200    3.93944200    1.32679600
 H                 -0.03763800    4.81858600    1.71485800
 N                 -4.74310800    0.77253600   -0.92223100
 C                  3.30399700   -4.13533100   -1.22967700
 H                  4.31948800   -4.15551900   -0.82431800
 H                  3.37455600   -3.98235100   -2.30671500
 H                  2.87435000   -5.12492600   -1.06433200
 C                  0.52323200    1.97343000   -1.91631400
 H                  0.99441000    1.00444900   -2.09250800
 C                  1.02734800    2.96394000   -2.96541800
 H                  0.57909900    3.94736800   -2.80201700
 H                  0.74429100    2.63020400   -3.96586900
 H                  2.11239400    3.08379400   -2.94135400
 C                 -0.98812900    1.78264600   -2.06956600
 H                 -1.39923100    1.12613300   -1.30086900
 H                 -1.21059100    1.34892400   -3.04662800
 H                 -1.50767300    2.74225200   -2.00985800
 C                  1.82427000    0.56886700    3.65868800
 H                  2.38994100   -0.08583700    4.32505000
 H                  1.04106400   -0.01628100    3.17112300
 H                  1.34157800    1.33703400    4.26797000
 C                  3.86075300    2.00381500    3.30749200
 H                  3.44455300    2.80316000    3.92462000
 H                  4.53817400    2.46085500    2.58222700
 H                  4.44581800    1.35315000    3.96059100
 C                 -3.10595300   -1.09716000    0.66673300
 C                 -4.52435200   -1.05958000    0.72589000
 C                 -5.27296800   -1.88949900    1.52904900
 H                 -4.75367300   -2.61015500    2.14744300
 C                 -6.69276300   -1.83408000    1.57569800
 H                 -7.20908400   -2.52121500    2.23476900
 C                 -7.41478800   -0.95271000    0.82369500
 H                 -8.49457700   -0.90778400    0.85573500
 C                 -6.69221000   -0.07490200   -0.02261300
 C                 -5.25929000   -0.12365000   -0.07395500
 N                 -7.20536100    0.85884800   -0.83660800
 Au                 0.05974200   -0.92223300    0.30524300
 C                 -1.88952800   -1.09521900    0.58742200
141
Au2
 S                  0.00149600   -0.26164800    2.12482000
 N                 -8.45585100    0.15562600    0.61912600
 C                 -7.98316700   -0.45998100   -0.43997600
 C                 -7.68532100    1.17864300    1.29473700
 C                 -8.99684000   -1.40186800   -1.04436000
 C                 -7.87753800    2.50548400    0.89471800
 C                -10.82072700    0.00339400   -0.00819700
 H                -11.73990800   -0.51001000    0.28601700
 H                -11.06135800    1.06638000   -0.08764600
 C                 -6.79025000    0.82863400    2.31222600
 C                 -9.34266500   -2.45816200    0.04392700
 H                -10.21432100   -3.00526700   -0.33198600
 C                -10.20033900    0.52727400    2.36717600
 H                 -9.50336400    0.34994200    3.18626200
 H                -11.19169400    0.18724300    2.67279900
 H                -10.24464500    1.60237500    2.18465600
 C                -10.25765100   -0.55216500   -1.31527800
 H                 -9.98805600    0.26477200   -1.98805700
 H                -10.99386200   -1.16599900   -1.83914800
 C                 -9.73092800   -1.73590100    1.34849100
 H                -10.69925500   -2.07766000    1.72255700
 H                 -8.99254400   -1.93468300    2.13149200
 C                 -9.80713600   -0.22699700    1.11538500
 C                 -8.46754400   -2.04229500   -2.34408400
 H                 -7.47083200   -2.43323700   -2.10798500
 C                 -8.20227400   -3.44049900    0.29728800
 H                 -7.99028300   -4.07205700   -0.56465900
 H                 -8.44816700   -4.09055700    1.13946800
 H                 -7.28121400   -2.90333000    0.54269400
 C                 -7.20532800    3.50276500    1.59525900
 H                 -7.33329400    4.53685300    1.29569000
 C                 -8.70773800    2.88239800   -0.31427900
 H                 -9.18506500    1.98059700   -0.70026500
 C                 -6.14829900    1.86326600    2.98865300
 H                 -5.45142200    1.61718100    3.78130800
 C                 -8.31105800   -1.01754000   -3.46669400
 H                 -7.69940700   -1.43176800   -4.26904900
 H                 -7.82819900   -0.09944600   -3.12170500
 H                 -9.28471500   -0.75857200   -3.89269900
 C                 -6.36366500    3.18922800    2.65030300
 H                 -5.85052400    3.97626900    3.18815200
 N                 -1.23059300   -0.21741600    1.11658100
 C                 -9.33804900   -3.18850700   -2.85466200
 H                -10.35459200   -2.84603400   -3.06773700
 H                 -9.40388100   -4.02667900   -2.16067900
 H                 -8.92562100   -3.56721400   -3.79155700
 C                 -6.44040500   -0.60268600    2.66286600
 H                 -6.92130300   -1.25550000    1.93168300
 C                 -6.92935500   -0.98303700    4.06002800
 H                 -6.47177200   -0.33207000    4.80950400
 H                 -6.64438500   -2.01133600    4.29223700
 H                 -8.01332400   -0.89913400    4.16225000
 C                 -4.93038900   -0.83546300    2.56233500
 H                 -4.52762700   -0.51479800    1.60014900
 H                 -4.70914300   -1.89702000    2.69072200
 H                 -4.40133700   -0.29213200    3.34929000
 C                 -7.79448200    3.41679300   -1.41853900
 H                 -8.37283700    3.64542400   -2.31633500
 H                 -7.02277400    2.68639700   -1.67258400
 H                 -7.29679900    4.33371600   -1.09305100
 C                 -9.80238900    3.89209200    0.02177400
 H                 -9.37143300    4.83352300    0.36967400
 H                -10.46954500    3.52152600    0.80376300
 H                -10.40120800    4.11101400   -0.86466800
 C                 -2.87702600   -0.03658700   -1.32361100
 C                 -1.45904300    0.03404300   -1.33063000
 C                 -0.70962900    0.19484200   -2.47540900
 H                 -1.23098300    0.26848900   -3.42137000
 C                  0.70358900    0.27036600   -2.46868600
 H                  1.22304400    0.39983800   -3.40968500
 C                  1.45518200    0.18579400   -1.31716900
 C                  0.71601400    0.01541900   -0.10191300
 C                 -0.71743600   -0.05844400   -0.10842100
 N                  1.23154000   -0.08965400    1.12790900
 Au                -6.04011300   -0.23151600   -0.96247800
 C                 -4.09392900   -0.09874600   -1.27554100
 C                  2.87296800    0.25853500   -1.29710600
 C                  4.08959200    0.31748400   -1.23823800
 Au                 6.03360600    0.41081300   -0.89836600
 C                  7.97206900    0.56107200   -0.33193800
 N                  8.45833400   -0.25597800    0.57351900
 C                  8.96474600    1.63216900   -0.71664100
 C                  7.71126600   -1.41613700    1.01187000
 C                  9.80093900    0.04078300    1.14583200
 C                  9.28788200    2.43867700    0.57340100
 C                 10.24428200    0.88768600   -1.15734900
 C                  8.42007200    2.52429000   -1.85107800
 C                  7.93346700   -2.62227400    0.33864000
 C                  6.80972500   -1.31155600    2.07724900
 C                 10.81849900    0.07606900    0.00291100
 C                 10.21102300   -0.95477300    2.20957900
 C                  9.69222400    1.46322000    1.69529700
 H                 10.14713100    3.07196900    0.32649400
 C                  8.12625100    3.31943200    1.02517300
 H                  9.99386200    0.22909700   -1.99177800
 H                 10.96718400    1.61566100   -1.53246900
 H                  7.41574900    2.83475100   -1.53961800
 C                  8.28318800    1.76005600   -3.16705400
 C                  9.26477800    3.77162300   -2.10275700
 C                  7.28480400   -3.76101800    0.80747400
 C                  8.77257300   -2.71399800   -0.91865800
 C                  6.19209500   -2.48091600    2.51461400
 C                  6.42814900    0.00372400    2.72416900
 H                 11.72767700    0.53188000    0.40370800
 H                 11.07958600   -0.94055300   -0.30123600
 H                  9.51109100   -0.97101100    3.04500600
 H                 11.19510900   -0.66698500    2.58450000
 H                 10.27815400   -1.96501500    1.80213400
 H                 10.65316600    1.73760800    2.13768200
 H                  8.95012200    1.47451800    2.49968200
 H                  7.89995800    4.11473000    0.31596800
 H                  8.35812200    3.78092600    1.98721500
 H                  7.21743900    2.72247900    1.14686900
 H                  7.66108000    2.32295900   -3.86390400
 H                  7.82085600    0.77939800   -3.02707800
 H                  9.26131300    1.61913500   -3.63599500
 H                 10.28834900    3.50489300   -2.38064600
 H                  9.31308200    4.44390200   -1.24587200
 H                  8.84272500    4.33226800   -2.93872600
 H                  7.43623900   -4.70428400    0.29485500
 C                  6.43720300   -3.69889500    1.90179300
 H                  9.22619800   -1.73913900   -1.10312500
 C                  7.87391700   -3.02657300   -2.11606200
 C                  9.89309300   -3.74376700   -0.79677300
 H                  5.49066700   -2.42543600    3.33890100
 H                  6.89449800    0.80810100    2.15171600
 C                  6.90811900    0.08712400    4.17285700
 C                  4.91342700    0.21970300    2.66861200
 H                  5.94275400   -4.59399100    2.25727000
 H                  8.45863200   -3.04615500   -3.03829500
 H                  7.08370100   -2.27879000   -2.21543800
 H                  7.40004700   -4.00379100   -1.99425500
 H                  9.48654000   -4.74789700   -0.65705500
 H                 10.55038800   -3.52937600    0.04938500
 H                 10.49747700   -3.75601800   -1.70611100
 H                  6.46547300   -0.71918900    4.76345300
 H                  6.59953000    1.03528100    4.61814900
 H                  7.99368700    0.00774800    4.26050100
 H                  4.51781000    0.10506500    1.65813900
 H                  4.66863600    1.22375500    3.02113700
 H                  4.39645500   -0.49148500    3.31772700







