101
alpha b3pw91/6-31+G*
O               0.23195             3.75964            -1.45633
O               1.32346             1.94998            -3.28880
O              -1.07616             3.25200            -3.94438
O              -0.95260             0.55186            -3.14130
O               2.81505             2.70627            -1.06959
O               1.96542             4.85585             0.44932
O              -2.30871            -2.75007            -1.86126
O              -0.22324            -1.98222            -3.52982
O              -2.94580            -0.19280            -1.56757
O               4.03121             1.17362            -3.09871
O              -0.37933            -1.36784            -1.08646
O              -2.86018            -1.24203            -4.18619
O               0.25634            -3.77221            -1.41539
O              -0.06022            -3.17848             1.15538
O              -2.43164            -2.15425             0.74637
O               1.17379            -0.54466             1.22964
O              -1.98510            -4.83357            -0.00055
O               2.34720            -2.32192            -0.73508
O               1.85114            -0.58170            -2.71516
O              -1.48835             0.56386             0.80378
O               2.41029            -2.62479             1.90133
O               3.47119            -0.03923             2.06834
O               3.27074             0.12313            -0.59638
O               0.69464             1.34584            -0.94765
O               4.81403            -1.95731             0.51741
O               1.36085            -0.75652             3.73013
O              -1.04990            -1.38719             2.86871
O               0.65122            -3.43016             3.92636
O               2.13436             2.15533             1.41348
O               0.12039             1.48406             2.98757
O               2.68235             1.70048             4.14398
O              -0.30141             3.20047             1.06685
O              -2.48352             0.84105             3.07133
O              -2.89574             2.63510             0.96472
O              -3.95449             0.03009             0.85644
O              -3.84913            -1.63061             3.12742
O              -1.98747             2.30231            -1.48594
O              -4.79006             1.92935            -0.96546
Al             -1.64770            -1.11916            -2.59987
Al             -0.33922             2.19412            -2.41363
Al              1.25135             3.03857            -0.01107
Al             -1.17639            -3.04065            -0.36878
Al              1.09405            -2.22316            -2.15661
Al              2.95597            -1.23411             0.69105
Al              0.68590            -2.04257             2.47844
Al              1.81428             0.72882             2.62657
Al             -1.43893             2.07896             2.08596
Al             -2.55080            -0.68800             1.93227
Al             -3.02661             1.22685            -0.31831
Al              2.38716             1.07810            -1.96528
Al              0.00103            -0.00113            -0.00211
H              -3.74047            -0.82461            -4.21472
H              -2.73769            -1.69694            -5.04097
H              -5.05647             2.85971            -1.08886
H              -5.48415             1.38764            -1.38497
H               5.57046            -1.92932             1.13372
H               5.10114            -2.48454            -0.25068
H               4.29476             0.46128            -3.70962
H               4.70148             1.87796            -3.18354
H               2.79349             5.01756             0.93835
H               1.51726             5.71932             0.37539
H               2.88472             1.40730             5.05257
H               2.99241             2.62159             4.07179
O               2.17079            -3.35395            -3.41213
H               2.48268            -3.06688            -4.29053
H               2.62418            -4.19628            -3.22093
H              -2.02916             3.42893            -4.04838
H              -0.62445             3.72954            -4.66604
H              -2.44268            -5.46056            -0.59257
H              -1.91449            -5.27234             0.86712
H              -3.57422            -2.26249             3.81650
H              -4.82300            -1.57984             3.16699
H               0.04853            -3.41290             4.69259
H               1.10694            -4.29239             3.95475
H               0.14170            -4.59673            -1.91110
H              -3.46474            -0.90218            -1.15012
H              -3.31468            -2.53023             0.60640
H               3.06388            -3.03428             2.48759
H              -4.80311             0.32408             1.21957
H              -0.36623            -2.71262            -4.14993
H               2.27503            -3.22250            -0.38024
H               3.02161             1.97052             1.05851
H              -3.12089             1.00135             3.78170
H               1.89772            -1.07610             4.47022
H               3.23705             3.46296            -1.50283
H              -0.86570             3.86527             0.64134
H              -3.67134             3.07129             1.34786
H              -2.82836            -3.38777            -2.37101
H               0.60523            -3.85740             0.96180
H              -0.83596             0.56009            -4.10421
H               0.48604             4.56059            -1.93870
H               4.16312             0.48309            -0.47463
H              -2.04942             3.20730            -1.14061
H               1.31875            -0.33098            -3.49049
H              -0.90300            -0.75318             3.59212
H              -0.03889             1.47546             3.94417
O              -1.76033             3.53572             3.42048
H              -1.17816             4.31400             3.49624
H              -2.49181             3.67343             4.05203
H               4.24933            -0.06554             2.64298
H               1.71129             2.45301            -4.01886
101
alpha b3pw91/6311++G(2d,2p)
O               0.23912             3.73949            -1.45414
O               1.31427             1.93465            -3.27348
O              -1.07213             3.24031            -3.92385
O              -0.96003             0.55262            -3.13220
O               2.80284             2.68762            -1.06733
O               1.95178             4.83453             0.45192
O              -2.30332            -2.73252            -1.84514
O              -0.22895            -1.97033            -3.50993
O              -2.95094            -0.18178            -1.57182
O               4.01334             1.17042            -3.09173
O              -0.37880            -1.35530            -1.07945
O              -2.85104            -1.24310            -4.16943
O               0.24730            -3.75299            -1.41214
O              -0.05809            -3.16607             1.15264
O              -2.42286            -2.15144             0.75418
O               1.16537            -0.53827             1.22180
O              -1.97420            -4.81265            -0.00028
O               2.33691            -2.31295            -0.73352
O               1.85909            -0.59119            -2.71244
O              -1.47861             0.55843             0.79910
O               2.40085            -2.60639             1.89640
O               3.45372            -0.03636             2.05459
O               3.26533             0.11807            -0.60084
O               0.69243             1.33407            -0.94122
O               4.79166            -1.95172             0.51529
O               1.35730            -0.74911             3.71200
O              -1.04877            -1.39476             2.86736
O               0.64995            -3.41781             3.90688
O               2.12777             2.16384             1.41780
O               0.12367             1.48461             2.97996
O               2.67518             1.69202             4.12808
O              -0.30031             3.18725             1.05957
O              -2.46516             0.83811             3.06083
O              -2.88676             2.61882             0.96671
O              -3.93054             0.02774             0.85813
O              -3.83089            -1.62033             3.12300
O              -1.97950             2.29259            -1.47791
O              -4.76310             1.92565            -0.97275
Al             -1.64961            -1.11170            -2.59114
Al             -0.34109             2.18395            -2.40577
Al              1.24975             3.02969            -0.01255
Al             -1.17578            -3.02813            -0.36136
Al              1.08799            -2.21863            -2.15038
Al              2.94713            -1.22864             0.68479
Al              0.68504            -2.03577             2.47319
Al              1.80965             0.73189             2.61919
Al             -1.42920             2.07294             2.08067
Al             -2.54128            -0.68847             1.93265
Al             -3.01999             1.22502            -0.31435
Al              2.38259             1.06893            -1.96256
Al              0.00067            -0.00036            -0.00120
H              -3.72537            -0.83391            -4.20456
H              -2.72192            -1.70635            -5.00866
H              -5.08577             2.83693            -0.95705
H              -5.40089             1.41441            -1.48808
H               5.53114            -1.94180             1.13884
H               5.07995            -2.46123            -0.25343
H               4.28287             0.46403            -3.69309
H               4.66490             1.87995            -3.17885
H               2.74313             4.99565             0.98256
H               1.53251             5.69424             0.31079
H               2.88453             1.38720             5.02182
H               2.97430             2.60829             4.06515
O               2.16442            -3.34172            -3.39161
H               2.52826            -3.03807            -4.23384
H               2.53248            -4.22111            -3.23080
H              -2.01698             3.41430            -4.02696
H              -0.61960             3.72031            -4.63137
H              -2.44634            -5.42116            -0.58555
H              -1.88314            -5.25774             0.85243
H              -3.55938            -2.25581             3.79782
H              -4.79420            -1.54918             3.17345
H               0.04561            -3.41034             4.66079
H               1.12302            -4.26044             3.93892
H               0.13221            -4.57572            -1.89340
H              -3.48018            -0.88139            -1.17074
H              -3.30403            -2.50057             0.58884
H               3.04671            -3.02370             2.47118
H              -4.79396             0.28440             1.19010
H              -0.35946            -2.67904            -4.14436
H               2.28662            -3.21098            -0.39109
H               3.01654             1.99727             1.08151
H              -3.09840             1.00180             3.76213
H               1.88200            -1.06001             4.45332
H               3.24108             3.43417            -1.48242
H              -0.86149             3.84182             0.63226
H              -3.64709             3.06063             1.35179
H              -2.81569            -3.36777            -2.34874
H               0.60947            -3.82902             0.95102
H              -0.80975             0.54647            -4.08259
H               0.48061             4.53697            -1.93108
H               4.13434             0.50353            -0.45261
H              -2.05799             3.19549            -1.15420
H               1.34995            -0.34774            -3.49491
H              -0.91258            -0.78123             3.59911
H              -0.04655             1.44691             3.92611
O              -1.75288             3.52398             3.40153
H              -1.19164             4.30854             3.45686
H              -2.46600             3.64332             4.04411
H               4.23666            -0.04921             2.60811
H               1.69107             2.42395            -4.00708
101
beta b3pw91/631+G*
O              -1.27906             1.23349             0.34430
O               1.27913             0.77661            -0.94272
O               0.72141            -0.66413             1.48928
O              -0.75757            -1.34559            -0.91079
O              -1.54932             3.43899             1.55990
O              -2.88669             2.75615            -0.81485
O               0.74934             3.23852             0.25319
Al             -1.10077             3.10376            -0.25747
Al              2.88387            -0.35359            -1.55921
Al              2.15541            -2.04233             1.44516
O               0.14479             1.78588             2.70366
O              -1.72789            -0.16661             2.72847
O              -3.17970            -0.87154             0.35573
Al              0.41063            -2.89700            -1.50965
Al             -1.68556             1.66082             2.26921
Al             -3.14979             0.96651            -0.21238
O              -2.71616             0.37645            -1.95799
O              -0.52231             2.67253            -2.01532
O               2.53611             1.67078             1.54425
Al              2.33394             2.29409            -0.26099
Al              1.57774             0.56493             2.81672
Al             -0.44323            -1.54093             2.85301
O              -1.49358            -2.58501             1.61400
O              -0.34886             0.26232            -3.31449
O               2.12520             2.90950            -2.05449
Al             -2.22154            -2.43255            -0.15704
Al             -1.65754            -1.02568            -2.64392
Al              0.90094             1.60314            -2.69308
O               3.75552             1.16484            -0.81207
O               2.91110            -0.76972             2.64770
O               0.96119            -2.82659             2.70450
O              -1.05723            -3.82799            -0.73563
O              -0.48384            -2.43435            -3.14597
O               2.36408             0.47967            -3.19577
O               3.19677            -1.22868             0.07917
O               1.35876            -3.10584             0.10148
O               1.84194            -1.82555            -2.09949
O              -2.92711            -2.25349            -1.91878
O               0.57852            -0.47998             4.03245
O              -3.46315             1.45715             1.59442
H              -3.02604            -3.07817            -2.41761
H              -2.20529             4.09714             1.83295
H               0.09548             0.00598             4.71756
H               0.94588             4.13540             0.56945
H              -0.66108            -3.05768            -3.86618
H              -1.07348            -3.46162             1.65273
H               3.46849             1.41403             1.64636
H               0.16894            -0.24085            -3.96642
H               1.23106            -3.30429             3.50281
H              -2.55014            -0.51064             2.33284
H              -3.58564             3.42609            -0.84800
H               3.01966             0.88506            -3.78425
H               1.74290            -1.74792            -3.06168
H              -1.33393            -4.73978            -0.90829
H               3.49993            -1.01563             3.37669
H               4.53644             1.54330            -1.24455
H              -2.86071             1.08385            -2.60298
H               0.44697             2.62140             2.30584
H              -1.26125             2.75218            -2.63602
H               3.84198            -0.68123             0.55687
H               1.81140             3.82145            -2.14536
H              -4.09643            -1.10580             0.57708
H               1.08310            -3.93668             0.51915
H              -4.17086             2.04336             1.89874
Al             -0.01826             0.00248             0.01174
O               3.58122            -3.38674             1.82967
H               3.70945            -3.97500             2.59774
H               4.30347            -3.58355             1.20599
O               3.51169             3.87338             0.10923
H               3.96553             4.39146            -0.58414
H               3.93581             4.11441             0.95385
O              -1.21435             5.06792            -0.68131
H              -1.44472             5.79913            -0.07638
H              -1.19950             5.45254            -1.57767
O               4.58800            -0.98532            -2.39429
H               4.77364            -1.13821            -3.33993
H               5.36357            -1.31788            -1.90544
O               1.18748            -4.55473            -2.30497
H               2.14963            -4.71017            -2.33386
H               0.76669            -5.34053            -2.70282
O              -2.34576             2.32148             4.01568
H              -1.96647             3.05282             4.53858
H              -3.04027             1.90666             4.56141
O              -5.11228             0.94339            -0.60879
H              -5.85408             1.28659            -0.07437
H              -5.49118             0.67252            -1.46544
O               2.52145             1.44389             4.33968
H               2.87472             2.35021             4.39454
H               2.63954             1.04363             5.22249
O              -1.25532            -2.48986             4.40561
H              -2.08162            -3.00530             4.42758
H              -0.90140            -2.48630             5.31536
O              -3.74194            -3.63915             0.31956
H              -3.85115            -4.16174             1.13580
H              -4.48034            -3.88217            -0.27158
O              -2.64218            -1.04021            -4.38537
H              -2.33280            -0.85501            -5.29158
H              -3.57326            -1.32410            -4.45945
O               0.88178             2.50194            -4.48683
H               1.51073             3.19703            -4.76088
H               0.36098             2.27411            -5.27862
101
beta b3pw91/6311++G(2d,2p)
O              -1.26910             1.22346             0.34984
O               1.26921             0.77120            -0.94321
O               0.71062            -0.64799             1.48312
O              -0.75476            -1.33136            -0.90829
O              -1.52669             3.42540             1.55690
O              -2.86817             2.74281            -0.79738
O               0.74989             3.23284             0.22118
Al             -1.08786             3.09154            -0.25874
Al              2.87778            -0.35647            -1.56088
Al              2.14984            -2.03325             1.43736
O               0.13295             1.77711             2.74446
O              -1.71873            -0.15723             2.74840
O              -3.17594            -0.86983             0.34057
Al              0.41353            -2.88892            -1.50820
Al             -1.67967             1.65887             2.26655
Al             -3.13702             0.96110            -0.21200
O              -2.70153             0.37872            -1.95377
O              -0.52576             2.65068            -2.01356
O               2.52175             1.66968             1.53765
Al              2.32096             2.28932            -0.26858
Al              1.57300             0.56643             2.81125
Al             -0.44029            -1.53215             2.84884
O              -1.49145            -2.56804             1.60912
O              -0.34834             0.26084            -3.31627
O               2.11712             2.89344            -2.05908
Al             -2.21638            -2.41862            -0.16108
Al             -1.65295            -1.02047            -2.64204
Al              0.89700             1.59905            -2.69427
O               3.73451             1.15902            -0.81348
O               2.89681            -0.76329             2.63143
O               0.96052            -2.80756             2.69114
O              -1.05192            -3.80597            -0.73471
O              -0.48329            -2.42531            -3.12972
O               2.35387             0.47361            -3.18576
O               3.18607            -1.22677             0.07345
O               1.34876            -3.08819             0.10171
O               1.84360            -1.82751            -2.09948
O              -2.91282            -2.24483            -1.91998
O               0.58563            -0.48348             4.02381
O              -3.44304             1.44876             1.58794
H              -2.99666            -3.06547            -2.41220
H              -2.18838             4.07255             1.81244
H               0.09620             0.00488             4.69129
H               0.93673             4.09084             0.61480
H              -0.63685            -3.03265            -3.85728
H              -1.07606            -3.43794             1.64360
H               3.44169             1.39066             1.61644
H               0.16769            -0.24221            -3.95744
H               1.23041            -3.28303             3.48050
H              -2.55406            -0.49854             2.40527
H              -3.55786             3.40833            -0.84935
H               3.00399             0.86497            -3.77590
H               1.73516            -1.74023            -3.05186
H              -1.32559            -4.71122            -0.89721
H               3.48181            -1.00427             3.35388
H               4.51347             1.53511            -1.23237
H              -2.87067             1.06885            -2.59953
H               0.42525             2.66244             2.50596
H              -1.26887             2.71068            -2.61870
H               3.82980            -0.68677             0.54489
H               1.81430             3.80042            -2.15076
H              -4.07822            -1.09985             0.58805
H               1.06364            -3.90633             0.52018
H              -4.15554             2.01141             1.89773
Al             -0.01810             0.00591             0.00793
O               3.56389            -3.37020             1.81731
H               3.67372            -3.96616             2.57111
H               4.29685            -3.54464             1.21320
O               3.50156             3.84958             0.09901
H               3.92966             4.37619            -0.59172
H               3.93992             4.07287             0.93102
O              -1.22322             5.04063            -0.68761
H              -1.44835             5.76615            -0.08818
H              -1.20479             5.41596            -1.57833
O               4.57039            -0.98265            -2.38650
H               4.74402            -1.14628            -3.32360
H               5.35043            -1.28645            -1.90327
O               1.18021            -4.53564            -2.29593
H               2.13401            -4.67229            -2.36869
H               0.75497            -5.33199            -2.64326
O              -2.36327             2.32611             3.99413
H              -2.01853             3.07297             4.50251
H              -3.04656             1.90321             4.53200
O              -5.08709             0.95035            -0.61247
H              -5.81646             1.31688            -0.09260
H              -5.46146             0.66947            -1.45806
O               2.50898             1.43476             4.32680
H               3.01234             2.25871             4.33971
H               2.54576             1.06671             5.22093
O              -1.24631            -2.47576             4.38929
H              -2.03106            -3.03810             4.39898
H              -0.90433            -2.44792             5.29378
O              -3.72270            -3.62356             0.30813
H              -3.82599            -4.15060             1.11183
H              -4.44794            -3.86400            -0.28600
O              -2.62846            -1.03238            -4.37145
H              -2.32083            -0.81160            -5.26068
H              -3.53583            -1.35682            -4.45750
O               0.87597             2.49156            -4.47390
H               1.50341             3.17639            -4.74592
H               0.35742             2.26091            -5.25562
101
delta b3pw91/631+G*
O               1.33985            -1.04177            -0.74648
O              -1.63309            -0.41265            -0.74127
O               0.37892             1.76612            -0.50089
O              -0.07218            -0.27364             1.72605
O               3.19191             1.15411            -0.58124
O              -4.09282             0.17626            -0.49980
O              -2.86192            -0.55849            -2.92535
Al              0.61308             2.97926             1.09567
Al             -1.34487             0.77255             2.88923
Al              1.51128             0.16578             2.91445
O              -0.32776            -1.66495            -3.09501
O               2.42819            -1.73965            -2.91182
O               2.16991             0.99907            -2.69434
Al             -0.42646            -1.95391             2.63602
Al              2.34123            -2.21320             0.53511
Al              0.97691            -2.57391            -2.06832
O              -1.55673             1.81777            -2.69743
O              -2.42521             2.35655            -0.57416
O              -3.27923            -2.37003            -0.87792
Al              2.97939            -0.38843            -1.71228
Al             -2.86057             0.87201            -1.72534
Al             -1.90365            -1.93842            -2.09793
O              -2.83828             0.25453             1.80719
O              -1.93883            -2.28356             1.49888
O               0.72530             3.35344            -2.41182
Al             -3.05358            -1.08206             0.49555
Al             -0.86524             3.05228            -1.47325
Al              2.04326             2.41853            -1.46320
O              -0.50765             4.11710             0.02793
O               2.12901             3.52844             0.04487
O              -0.98311             2.31533             1.87825
O               1.78936             1.75624             1.93489
O               0.21466             1.12846             3.87047
O              -1.52569            -0.89401             3.77291
O               1.03396            -1.47212             3.73559
O               2.65352            -0.86477             1.80429
O               0.76931            -2.81970             1.43493
O               1.99200            -3.52235            -0.78135
O               3.81721            -1.49412            -0.45327
O              -0.63581            -3.04169            -1.25460
H              -0.26303            -1.38171            -4.01585
H               3.05801            -2.17300            -3.50621
H               1.66044             0.88434            -3.50603
H               4.10932             1.44887            -0.46441
H              -4.96460            -0.12670            -0.79396
H              -3.54919            -0.72228            -3.58747
H              -1.15792             1.52180            -3.52497
H              -3.14535             2.99804            -0.46048
H              -3.44948            -3.30887            -0.71318
H              -3.49428             0.95009             1.64090
H              -2.35344            -3.15305             1.60914
H               0.90399             4.15564            -2.92462
H              -0.24829             5.04511            -0.06782
H               2.42955             4.44828             0.05408
H              -1.67209             2.47525             1.20044
H               2.53823             1.69101             1.31274
H               0.16839             1.10340             4.83703
H              -2.42958            -1.19628             3.93752
H               0.80220            -1.43034             4.67644
H               3.49213            -0.44268             1.56059
H               0.78887            -3.78905             1.47220
H               2.66569            -4.13593            -1.10861
H               4.61511            -2.02252            -0.59773
H              -0.64417            -3.16667            -0.29271
Al              0.01207             0.02499            -0.08314
O               3.53621            -3.48643             1.53355
H               3.95645            -3.24799             2.37965
H               3.81767            -4.39733             1.32643
O               1.01944            -4.19180            -3.26998
H               0.76303            -5.07981            -2.95685
H               1.36152            -4.29958            -4.17735
O               4.73246            -0.12824            -2.68455
H               5.62913            -0.41869            -2.43126
H               4.80716             0.23556            -3.58602
O              -4.35495             1.84545            -2.67199
H              -4.30528             2.18540            -3.58447
H              -5.28578             1.93916            -2.39391
O              -2.63214            -3.30432            -3.36820
H              -2.14759            -3.73352            -4.09567
H              -3.55127            -3.62836            -3.41573
O              -4.73020            -1.81443             1.37905
H              -5.15943            -1.43384             2.16718
H              -5.40354            -2.37748             0.95153
O              -1.81519             4.59351            -2.35429
H              -2.06231             5.45266            -1.96229
H              -2.01578             4.65698            -3.30658
O               3.54065             3.43252            -2.35832
H               3.73912             3.39007            -3.31216
H               4.09631             4.14815            -1.99510
O               0.90570             4.43668             2.39247
H               0.22065             5.03606             2.74184
H               1.70775             4.56503             2.93094
O              -2.53018             1.76013             4.14546
H              -3.02196             1.39044             4.90333
H              -2.45723             2.71953             4.30169
O               2.97706             0.53539             4.19468
H               3.45559            -0.13731             4.71460
H               3.20816             1.40556             4.56859
O              -0.72045            -3.67333             3.63617
H              -1.50564            -3.91597             4.16470
H               0.03037            -4.11843             4.07585
101
delta b3pw91/6311++G(2d,2p)
O               1.32601            -1.04209            -0.73848
O              -1.61617            -0.41582            -0.73698
O               0.37723             1.75149            -0.48454
O              -0.06551            -0.26763             1.72037
O               3.18957             1.14840            -0.59355
O              -4.06692             0.16588            -0.50576
O              -2.84308            -0.55374            -2.91744
Al              0.61099             2.97166             1.09841
Al             -1.33828             0.76870             2.88484
Al              1.51119             0.17623             2.91676
O              -0.32659            -1.66802            -3.09235
O               2.40919            -1.73113            -2.90101
O               2.15451             0.99320            -2.68263
Al             -0.41424            -1.94398             2.63429
Al              2.33537            -2.20148             0.54227
Al              0.97190            -2.57310            -2.06684
O              -1.55219             1.81352            -2.68679
O              -2.42791             2.34969            -0.58226
O              -3.25260            -2.36821            -0.88410
Al              2.96775            -0.38838            -1.71244
Al             -2.85224             0.87030            -1.72692
Al             -1.90050            -1.94152            -2.11469
O              -2.81875             0.25110             1.79516
O              -1.91218            -2.27794             1.48260
O               0.71723             3.32960            -2.39259
Al             -3.02449            -1.08276             0.48477
Al             -0.86729             3.03874            -1.46315
Al              2.03755             2.40605            -1.45554
O              -0.50940             4.09579             0.03163
O               2.11658             3.50998             0.04375
O              -0.97811             2.31332             1.88880
O               1.78751             1.76711             1.95149
O               0.20858             1.11857             3.86558
O              -1.52680            -0.89792             3.75911
O               1.03785            -1.45119             3.72214
O               2.64692            -0.84674             1.79794
O               0.78875            -2.81176             1.46403
O               1.97393            -3.49913            -0.77027
O               3.79582            -1.48584            -0.45748
O              -0.64558            -3.06146            -1.29428
H              -0.24050            -1.34073            -3.98713
H               3.03326            -2.16068            -3.49024
H               1.65677             0.88737            -3.49246
H               4.09812             1.43745            -0.46578
H              -4.93395            -0.13239            -0.79091
H              -3.51554            -0.70773            -3.58473
H              -1.15245             1.52534            -3.50653
H              -3.14061             2.98484            -0.45914
H              -3.41154            -3.29738            -0.70242
H              -3.47185             0.93976             1.63645
H              -2.36510            -3.10293             1.68355
H               0.89106             4.11381            -2.91828
H              -0.24558             5.01292            -0.07162
H               2.44360             4.41109             0.06767
H              -1.66486             2.48180             1.22430
H               2.53888             1.71125             1.34584
H               0.16859             1.10145             4.82406
H              -2.43382            -1.18865             3.87323
H               0.83944            -1.44524             4.66243
H               3.48140            -0.43040             1.56314
H               0.75655            -3.77118             1.41268
H               2.59702            -4.16812            -1.06119
H               4.58336            -2.01326            -0.60417
H              -0.69648            -3.24408            -0.35382
Al              0.01283             0.01971            -0.08034
O               3.54194            -3.45316             1.52923
H               3.94431            -3.21488             2.37419
H               3.84726            -4.34410             1.31102
O               1.04226            -4.17693            -3.26304
H               0.72021            -5.04513            -2.98473
H               1.42068            -4.28356            -4.14640
O               4.70941            -0.14790            -2.68809
H               5.59525            -0.43393            -2.42516
H               4.78655             0.19748            -3.58739
O              -4.34443             1.81989            -2.67336
H              -4.29545             2.16592            -3.57435
H              -5.26792             1.89720            -2.39602
O              -2.63551            -3.27719            -3.38929
H              -2.19725            -3.62033            -4.17806
H              -3.53006            -3.64452            -3.38144
O              -4.68560            -1.81784             1.37668
H              -5.12844            -1.41433             2.13494
H              -5.34043            -2.39110             0.95365
O              -1.79692             4.58041            -2.34134
H              -2.03377             5.43121            -1.94654
H              -2.00101             4.64452            -3.28394
O               3.51331             3.42507            -2.35525
H               3.71372             3.37290            -3.29930
H               4.05619             4.14137            -1.99748
O               0.89637             4.41930             2.38734
H               0.22582             5.04174             2.69826
H               1.68783             4.54670             2.92597
O              -2.52404             1.73286             4.13797
H              -2.97695             1.35647             4.90562
H              -2.47117             2.68675             4.28216
O               2.95833             0.54283             4.19812
H               3.42087            -0.12315             4.72474
H               3.20037             1.40929             4.55027
O              -0.76943            -3.62395             3.65782
H              -1.42690            -3.69102             4.36586
H              -0.06593            -4.24282             3.90100
101
epsilon b3pw91/631+G*
O               1.02722            -1.29909            -0.86099
O              -0.39046            -0.53544             1.74388
O               0.93627             1.61065             0.03310
O              -1.60379             0.23976            -0.94054
O              -1.61966             0.25230             3.81961
O              -1.54045            -2.45337             3.06450
O               0.78585            -1.18269             3.94254
Al              0.25882            -2.31731             2.53569
Al              0.18950             0.50631             3.40688
Al             -2.28396            -0.83901             2.44982
O               0.73803             4.03249             0.87579
O               3.16005             2.63625             0.91366
O               1.97120             3.31370            -1.53583
Al              2.82227             1.84059            -0.75720
Al              0.25038             3.33590            -0.79218
Al              1.49080             2.55403             1.76804
O              -3.80381             1.58430            -0.84847
O              -2.48455             0.96139            -3.23980
O              -3.66572            -1.07789            -1.72170
Al             -2.05543            -0.76435            -2.64968
Al             -3.47083            -0.12347            -0.12920
Al             -2.20495             2.02725            -1.71254
O               2.19609            -1.79704            -3.10615
O               0.94351            -3.76183            -1.54786
O               3.28214            -2.52242            -0.63030
Al              1.60839            -3.04659             0.04872
Al              2.93089            -0.96253            -1.58966
Al              0.46253            -2.24843            -2.55998
O              -3.11283             0.58020             1.55868
O              -2.88764            -1.62116             0.84497
O              -1.53960             3.01533            -0.23910
O              -0.54050             2.60727            -2.32227
O              -0.07702             2.22481             2.72224
O               1.87585             0.95145             2.67309
O               1.93765            -2.28673             1.72551
O              -0.00750            -3.30818             0.96789
O              -1.35175            -2.42212            -2.15859
O              -0.28552            -0.67814            -3.32064
O               2.59811             0.74771            -2.25645
O               3.41519             0.15851            -0.16403
H              -1.94960             0.22181             4.72934
H              -1.73109            -2.74099             3.96966
H               0.70317            -1.50071             4.85319
H               1.14793             4.90306             0.98212
H               3.63892             3.47817             0.93085
H               2.43965             4.11539            -1.81007
H              -4.66863             1.75104            -1.25092
H              -3.23507             1.15137            -3.82099
H              -4.49847            -1.12126            -2.21362
H               2.75380            -2.41298            -3.60344
H               1.32417            -4.53920            -1.98146
H               3.89216            -3.20244            -0.95120
H              -3.05962             1.52110             1.75872
H              -3.29406            -2.49597             0.80539
H              -0.10567             2.28315            -3.11913
H              -2.06032             3.74380             0.12745
H              -0.90590             2.69995             2.59707
H               2.70617             0.80210             3.14402
H               2.58347            -1.58686             1.88024
H              -0.61798            -4.04834             0.86801
H              -1.71762            -2.98685            -1.46769
H              -0.12715            -0.46605            -4.25106
H               2.11701             0.93728            -3.06918
H               4.17731             0.03369             0.41505
Al             -0.00436            -0.00457            -0.00105
O               0.70490            -3.90110             3.72632
H               0.18530            -4.71158             3.88067
H               1.58069            -4.04910             4.12790
O               0.55137             1.21374             5.27552
H               1.16268             0.87307             5.95463
H               0.12980             2.00613             5.65493
O              -3.94722            -1.23991             3.54722
H              -4.57317            -0.56683             3.87100
H              -4.31394            -2.10625             3.80369
O               4.62482             2.52408            -1.39595
H               5.43736             2.67208            -0.87753
H               4.86177             2.66872            -2.33015
O              -0.07235             5.22723            -1.46541
H              -0.07867             5.47236            -2.40841
H              -0.20114             6.05403            -0.96445
O               2.22835             3.81516             3.18908
H               1.68359             4.41296             3.73290
H               3.13703             3.87315             3.53848
O              -2.88457            -1.53311            -4.34073
H              -3.02727            -1.12044            -5.21275
H              -3.21639            -2.44687            -4.40838
O              -5.45600            -0.34014             0.23414
H              -6.04314            -1.08556             0.00907
H              -5.97996             0.26798             0.78716
O              -3.16923             3.58341            -2.60720
H              -3.95764             4.07587            -2.31196
H              -2.89061             3.98754            -3.44906
O               2.42687            -4.83475             0.54257
H               3.20096            -4.93095             1.12703
H               2.08596            -5.73349             0.37938
O               4.77191            -1.08538            -2.44001
H               4.99994            -0.71863            -3.31385
H               5.60460            -1.40905            -2.04908
O               0.26772            -3.40400            -4.22313
H              -0.35243            -4.15271            -4.28953
H               0.74484            -3.36140            -5.07261
101
epsilon b3pw91/6311++G(2d,2p)
O               1.01875            -1.28936            -0.85222
O              -0.38332            -0.53342             1.73098
O               0.92764             1.60052             0.03433
O              -1.59060             0.23710            -0.93232
O              -1.60501             0.25480             3.79791
O              -1.53363            -2.43798             3.05140
O               0.78977            -1.17640             3.91627
Al              0.25741            -2.31511             2.52849
Al              0.19590             0.50791             3.39456
Al             -2.27868            -0.83223             2.44558
O               0.72916             4.01344             0.86792
O               3.14173             2.62638             0.90582
O               1.95542             3.29494            -1.53334
Al              2.81606             1.83894            -0.76058
Al              0.24442             3.32544            -0.79341
Al              1.48367             2.55139             1.76282
O              -3.78359             1.57358            -0.84110
O              -2.47261             0.95470            -3.22057
O              -3.64204            -1.07760            -1.70664
Al             -2.04715            -0.76351            -2.64025
Al             -3.46117            -0.12524            -0.12278
Al             -2.19941             2.02280            -1.70700
O               2.18877            -1.78453            -3.08638
O               0.93635            -3.74003            -1.54156
O               3.26265            -2.50404            -0.61740
Al              1.59984            -3.04250             0.05044
Al              2.92691            -0.95500            -1.58110
Al              0.46231            -2.23632            -2.55261
O              -3.10908             0.57646             1.55863
O              -2.88854            -1.61042             0.85465
O              -1.53823             3.01240            -0.24710
O              -0.54560             2.60463            -2.31628
O              -0.07193             2.22154             2.72002
O               1.87154             0.96418             2.67064
O               1.93290            -2.31352             1.73049
O              -0.00759            -3.29735             0.96689
O              -1.34610            -2.41809            -2.16893
O              -0.28567            -0.67627            -3.30883
O               2.59641             0.74646            -2.24905
O               3.41807             0.17011            -0.17826
H              -1.94082             0.24694             4.69675
H              -1.72604            -2.72791             3.94643
H               0.74043            -1.49085             4.82150
H               1.12051             4.88247             0.97886
H               3.62869             3.45368             0.93129
H               2.41479             4.08555            -1.82426
H              -4.64420             1.75038            -1.22758
H              -3.20651             1.14610            -3.80820
H              -4.46924            -1.14472            -2.18839
H               2.73994            -2.39226            -3.58460
H               1.29839            -4.51814            -1.97062
H               3.89051            -3.16834            -0.91002
H              -3.06624             1.50826             1.76270
H              -3.26185            -2.48945             0.79973
H              -0.11163             2.28203            -3.10388
H              -2.05531             3.72219             0.13774
H              -0.89490             2.69299             2.60823
H               2.70139             0.79933             3.11857
H               2.61393            -1.67058             1.91996
H              -0.62555            -4.01820             0.85606
H              -1.71931            -3.00373            -1.51228
H              -0.12437            -0.45570            -4.22781
H               2.13870             0.93705            -3.06491
H               4.12896             0.03372             0.44642
Al             -0.00338            -0.00315             0.00010
O               0.68717            -3.89747             3.71300
H               0.14607            -4.67831             3.89007
H               1.55450            -4.06118             4.10561
O               0.55161             1.20806             5.25546
H               1.13725             0.85335             5.93751
H               0.14841             2.00559             5.62156
O              -3.92893            -1.22654             3.54612
H              -4.55276            -0.55930             3.85997
H              -4.27940            -2.08574             3.81598
O               4.60372             2.52888            -1.39910
H               5.40421             2.68440            -0.88053
H               4.83922             2.66988            -2.32521
O              -0.06586             5.20894            -1.46515
H              -0.08224             5.44848            -2.40054
H              -0.18093             6.02853            -0.96595
O               2.21741             3.81020             3.17570
H               1.68111             4.41312             3.70668
H               3.12305             3.87696             3.50663
O              -2.87434            -1.52227            -4.32637
H              -3.04169            -1.09572            -5.17737
H              -3.19303            -2.43085            -4.40201
O              -5.43632            -0.34113             0.23618
H              -6.01784            -1.07479            -0.00402
H              -5.95910             0.26251             0.77990
O              -3.16415             3.56612            -2.60142
H              -3.95405             4.04192            -2.31158
H              -2.89005             3.96529            -3.43717
O               2.40344            -4.82981             0.53193
H               3.15780            -4.93692             1.12566
H               2.08427            -5.71696             0.32012
O               4.75767            -1.08500            -2.42868
H               4.98162            -0.73924            -3.30251
H               5.58192            -1.39815            -2.03295
O               0.28149            -3.38590            -4.21258
H              -0.33764            -4.12315            -4.28911
H               0.77350            -3.34591            -5.04353
101
gamma b3pw91/631+G*
O               1.07854            -0.53021            -1.28523
O              -0.55870             1.73163            -0.27635
O               0.88594            -0.12401             1.53819
O              -1.51889            -1.02093             0.05306
O               3.37777             0.66296             0.10684
O               2.22929            -2.54924             0.51143
O               0.10668            -3.14812            -1.02883
Al             -2.47219             2.38850            -0.46913
Al             -3.44829            -0.39222            -0.18372
Al             -1.86218            -2.06362             1.69853
O              -1.13973            -1.45488            -2.72310
O              -1.69615             3.19857            -1.97154
O               0.51073             4.00856            -0.54723
Al              0.14296             0.37971             3.28277
Al              2.79588             0.40803            -1.68516
Al              0.50196            -0.56139            -3.20002
O               1.76132             2.49429             1.18327
O               3.15928            -0.82351             2.29939
O              -0.09629            -2.69992             1.88275
Al              1.82089            -2.37952            -1.34423
Al              2.59752             0.93126             1.83207
Al              0.13431             2.68257            -1.86231
O              -2.09048            -3.45528             0.37480
O              -3.42845            -1.80738            -1.41193
O              -1.84379             3.56509             0.86867
Al             -1.67284            -2.52608            -1.23080
Al              1.58501            -1.88022             2.19030
Al             -0.00771             3.11032             1.07481
O              -0.51599             2.04142             2.58625
O               1.82149             1.20434             3.50604
O               0.94081            -1.24500             3.84411
O              -1.48279            -0.58019             2.87211
O              -3.61238            -1.39480             1.40894
O              -3.26976             1.21585             0.76174
O              -2.99051             0.87849            -1.54313
O               2.21036             0.19109            -3.45367
O               1.36362            -2.24377            -3.17528
O               3.41476            -1.38447            -1.58927
O              -0.25759             1.19644            -3.02095
O               1.94195             2.11882            -1.65166
H               4.04023            -0.03434             0.26001
H               3.19121            -2.41013             0.57408
H               0.13899            -4.11757            -0.99889
H              -1.95639            -1.06194            -3.06988
H              -1.95974             4.02903            -2.39309
H               0.28358             4.94489            -0.64472
H               2.17225             2.77077             0.34482
H               3.75315            -0.93868             3.05731
H              -0.01705            -3.42455             1.24030
H              -2.80909            -4.09573             0.47855
H              -4.17393            -2.39892            -1.59115
H              -2.18605             4.47025             0.92178
H              -1.40458             2.32072             2.85036
H               1.83129             2.09348             3.88761
H               0.36997            -1.86906             4.31522
H              -2.13578            -0.54507             3.58931
H              -4.43048            -1.88068             1.58899
H              -3.18461             1.22618             1.72265
H              -3.66173             1.04625            -2.22280
H               2.28882             0.90836            -4.09722
H               0.83118            -2.97259            -3.52515
H               4.05373            -1.69283            -2.25077
H              -1.23035             1.20695            -3.05632
H               2.55163             2.82394            -1.92458
Al             -0.05147             0.02627             0.00937
O               0.19658            -0.69518            -5.15622
H              -0.40981            -0.22243            -5.75506
H               0.82373            -1.19028            -5.71897
O               4.52224             1.15929            -2.37775
H               4.85933             1.01118            -3.28297
H               5.28441             1.45743            -1.84723
O              -2.18105            -4.10399            -2.38475
H              -2.31699            -4.06247            -3.34998
H              -2.44006            -5.00442            -2.10970
O               2.41757            -3.41578             3.15803
H               2.78032            -4.24647             2.80101
H               2.60135            -3.41725             4.11698
O               4.27792             1.77444             2.49609
H               4.51034             1.86691             3.43984
H               5.02183             2.14259             1.98628
O               0.61691             3.90171            -3.38607
H               0.37072             3.73804            -4.31565
H               0.97705             4.80887            -3.34919
O              -2.49665            -3.25051             3.18639
H              -1.99372            -4.03489             3.47550
H              -3.35560            -3.28524             3.64912
O              -0.44176             0.73853             5.15826
H               0.08245             0.33878             5.88117
H              -0.88224             1.51746             5.54711
O               0.36446             4.75932             2.13672
H              -0.19594             5.22766             2.78346
H               1.22810             5.21333             2.13194
O              -4.17908             3.41553            -0.70834
H              -4.45615             4.01990            -1.42317
H              -4.86362             3.47576            -0.01613
O              -5.44010            -0.19306            -0.36335
H              -6.00079             0.25155             0.29977
H              -6.04605            -0.55698            -1.03678
O               2.67203            -4.15159            -1.73160
H               3.14779            -4.73194            -1.10874
H               2.93308            -4.43661            -2.62917
101
gamma b3pw91/6311++G(2d,2p)
O               1.07349            -0.52015            -1.30124
O              -0.54662             1.71226            -0.30037
O               0.85474            -0.12870             1.52255
O              -1.49414            -1.03115             0.04229
O               3.34967             0.67375             0.11063
O               2.20528            -2.54274             0.50474
O               0.11066            -3.13340            -1.06321
Al             -2.49509             2.37214            -0.46405
Al             -3.47740            -0.39212            -0.18223
Al             -1.86116            -2.07327             1.65905
O              -1.11191            -1.44303            -2.74052
O              -1.71909             3.14519            -1.97622
O               0.49294             3.98157            -0.56188
Al              0.11437             0.36795             3.25794
Al              2.78900             0.41538            -1.68603
Al              0.52552            -0.56321            -3.21830
O               1.74072             2.49831             1.19466
O               3.12520            -0.81623             2.28587
O              -0.11104            -2.71460             1.90957
Al              1.81629            -2.37669            -1.35361
Al              2.57104             0.93298             1.83053
Al              0.12332             2.66611            -1.87119
O              -2.07734            -3.44927             0.34085
O              -3.38618            -1.78012            -1.41479
O              -1.83834             3.55964             0.83780
Al             -1.66000            -2.51419            -1.25166
Al              1.56441            -1.88227             2.17802
Al             -0.02761             3.08929             1.04998
O              -0.55680             2.00378             2.54141
O               1.78331             1.19884             3.49192
O               0.93560            -1.23394             3.82183
O              -1.51424            -0.59754             2.87237
O              -3.62475            -1.47412             1.33840
O              -3.15817             1.17239             0.79872
O              -3.14513             0.91924            -1.48741
O               2.22920             0.17888            -3.44943
O               1.37843            -2.23968            -3.18223
O               3.40036            -1.37293            -1.57149
O              -0.22319             1.20385            -3.07169
O               1.92940             2.10985            -1.67354
H               4.00116            -0.02321             0.26137
H               3.15783            -2.39409             0.56463
H               0.13537            -4.08363            -0.91755
H              -1.91363            -1.10029            -3.14487
H              -1.99974             3.95558            -2.40692
H               0.31613             4.92006            -0.65390
H               2.17246             2.80530             0.38815
H               3.71698            -0.93331             3.03436
H              -0.04140            -3.52272             1.39208
H              -2.85999            -4.00063             0.41475
H              -4.15393            -2.27388            -1.71143
H              -2.15839             4.46468             0.85111
H              -1.34025             2.38909             2.94234
H               1.78314             2.08206             3.86683
H               0.41650            -1.84596             4.34734
H              -2.03079            -0.72097             3.67656
H              -4.23432            -1.21274             2.03259
H              -2.82022             1.10928             1.69331
H              -3.60756             0.99157            -2.32325
H               2.34255             0.85816            -4.11584
H               0.84226            -2.96607            -3.50937
H               4.05456            -1.68134            -2.20514
H              -1.16824             1.25903            -3.24457
H               2.52903             2.81753            -1.93217
Al             -0.05352             0.01741            -0.01469
O               0.21689            -0.71135            -5.16043
H              -0.28450            -0.15676            -5.77223
H               0.79970            -1.26899            -5.69665
O               4.51516             1.15574            -2.34972
H               4.86005             1.00648            -3.24218
H               5.26004             1.45496            -1.81132
O              -2.17455            -4.07898            -2.39887
H              -2.30574            -4.05702            -3.35633
H              -2.44441            -4.95973            -2.10273
O               2.39900            -3.41133             3.13107
H               2.81035            -4.20143             2.75805
H               2.57206            -3.42537             4.08295
O               4.23190             1.77572             2.49947
H               4.44433             1.88291             3.43728
H               4.99549             2.08808             1.99789
O               0.58469             3.90615            -3.36961
H               0.40107             3.72868            -4.30180
H               0.89716             4.82048            -3.31486
O              -2.54148            -3.22149             3.14515
H              -1.99656            -3.89398             3.57598
H              -3.46311            -3.47689             3.29495
O              -0.44721             0.71721             5.13584
H               0.15657             0.43024             5.83795
H              -1.03911             1.36941             5.53543
O               0.34466             4.70807             2.14257
H              -0.25738             5.28629             2.63068
H               1.22982             5.08812             2.22387
O              -4.18887             3.42814            -0.58243
H              -4.54402             3.95963            -1.30865
H              -4.76331             3.57631             0.18168
O              -5.44984            -0.26107            -0.28845
H              -5.97191             0.45127            -0.67899
H              -6.07816            -0.92500             0.02898
O               2.68307            -4.12483            -1.73168
H               3.16131            -4.69639            -1.11638
H               2.92585            -4.40882            -2.62505
101
alpha pbe0/6311++G(2d,2p)
O              -3.38965            -0.65668            -2.04378
O              -1.21250            -1.62528            -3.46426
O              -3.04320            -3.43770            -2.39839
O              -0.51339            -3.00382            -1.30063
O              -1.73271             1.08648            -3.45786
O              -4.14418             1.97752            -2.46177
O               2.16489            -3.09920             1.34562
O               2.12956            -3.10319            -1.41569
O              -0.47514            -3.03305             1.32592
O               0.21597             0.06385            -5.17913
O               1.28887            -1.21114            -0.00467
O               0.80003            -5.12241            -0.02887
O               3.78442            -1.32618            -0.04287
O               2.91171             0.58122             1.56397
O               1.34834            -1.05533             2.84045
O               0.71500             1.61669            -0.00214
O               4.07468            -1.62904             2.75232
O               2.89780             0.60131            -1.58324
O               1.30287            -1.08681            -2.87502
O              -0.99756            -0.20669             1.44558
O               2.96578             2.69854             0.02013
O               0.77262             3.69594            -1.35685
O               0.81105             1.49256            -2.84893
O              -1.00901            -0.20124            -1.43894
O               3.09689             3.09027            -2.77483
O               0.75536             3.68792             1.40576
O               0.79635             1.51208             2.87205
O               3.09857             3.15837             2.75121
O              -1.63193             2.60507            -1.32003
O              -1.63698             2.56418             1.30689
O              -1.26849             5.02441             0.02828
O              -3.21798             0.94854             0.02247
O              -1.72714             1.02417             3.47388
O              -3.36193            -0.71936             2.06759
O              -1.14582            -1.67650             3.46738
O               0.25722             0.02615             5.17816
O              -2.58976            -2.13035            -0.00320
O              -3.02530            -3.43789             2.48444
Al              0.85038            -3.14589            -0.01987
Al             -1.96982            -1.90123            -1.76456
Al             -2.56325             1.02215            -1.74624
Al              2.61608            -1.27610             1.46406
Al              2.60008            -1.26127            -1.52036
Al              1.89915             2.19351            -1.48013
Al              1.91011             2.17813             1.50527
Al             -0.44576             3.22702             0.01762
Al             -2.54399             0.98134             1.77933
Al             -0.18709            -0.05892             3.25354
Al             -1.94829            -1.94141             1.76101
Al             -0.21632            -0.02516            -3.25238
Al             -0.00027            -0.00042            -0.00030
H               0.17881            -5.63862             0.49898
H               1.34798            -5.75118            -0.51643
H              -3.98685            -3.52424             2.50602
H              -2.66309            -4.28425             2.77428
H               3.23751             4.02880            -2.95613
H               3.72150             2.60128            -3.32453
H               1.02556            -0.30446            -5.55319
H              -0.28697             0.44377            -5.91126
H              -4.14387             2.89810            -2.75162
H              -5.06297             1.68068            -2.47824
H              -1.00671             5.82219             0.50614
H              -2.05071             5.24901            -0.49004
O               4.06928            -1.70128            -2.77378
H               3.94714            -2.08853            -3.64947
H               5.00254            -1.46395            -2.70207
H              -3.45043            -4.06936            -1.79289
H              -3.31484            -3.68833            -3.29105
H               4.58159            -2.43361             2.92325
H               4.45494            -0.93463             3.30422
H               0.85718             0.68345             5.55096
H              -0.04881            -0.52526             5.91001
H               2.85369             3.42627             3.64555
H               4.03939             3.35150             2.65065
H               4.57744            -1.86510            -0.02510
H               0.01651            -3.10167             2.15189
H               1.46980            -1.74384             3.50001
H               3.47660             3.50969            -0.00653
H              -1.65359            -1.90550             4.24792
H               2.83233            -3.74886            -1.51033
H               3.72294             0.76012            -1.11659
H              -1.21366             2.86098            -2.14958
H              -2.12374             1.18729             4.33038
H               1.14276             4.55833             1.51458
H              -2.29333             1.10341            -4.23561
H              -3.95648             0.33346             0.01237
H              -4.01328            -0.82527             2.76337
H               2.67911            -3.86706             1.59758
H               3.73627             0.76093             1.10400
H              -0.37447            -3.65820            -1.99082
H              -4.03503            -0.81429            -2.73536
H               0.65111             2.17221            -3.50950
H              -3.50851            -1.84822             0.01109
H               1.00806            -1.99005            -3.03638
H               0.17458             2.22945             3.03814
H              -1.75589             3.21994             1.99947
O              -4.12770             1.97697             2.42509
H              -4.75592             2.39757             1.82516
H              -4.46880             2.10023             3.32060
H               0.94794             4.60436            -1.60495
H              -1.51979            -1.93077            -4.31849
101
beta pbe0/6311++G(2d,2p)
O              -1.03638            -1.41774             0.35511
O              -0.93770             1.16363            -0.92121
O               0.56761             0.76868             1.48508
O               1.40201            -0.55264            -0.93816
O              -3.16093            -1.97604             1.58500
O              -2.34537            -3.19249            -0.78154
O              -3.28073             0.31561             0.28331
Al             -2.91718            -1.48021            -0.22278
Al             -0.05218             2.89874            -1.53326
Al              1.74447             2.37423             1.43406
O              -1.73284            -0.12599             2.76622
O               0.42059            -1.70272             2.73855
O               1.28330            -3.01886             0.28521
Al              2.77634             0.80639            -1.54360
Al             -1.38280            -1.89970             2.26556
Al             -0.53692            -3.22449            -0.22984
O              -0.04905            -2.70429            -1.97437
O              -2.58014            -0.85308            -1.97284
O              -1.94217             2.26754             1.57572
Al             -2.56210             1.99457            -0.21210
Al             -0.72129             1.45538             2.83110
Al              1.61661            -0.25899             2.81708
O               2.75898            -1.14759             1.55256
O              -0.26890            -0.35860            -3.31378
O              -3.17365             1.72582            -1.98614
Al              2.67933            -1.86553            -0.22218
Al              1.18278            -1.47366            -2.67036
Al             -1.74415             0.69792            -2.66116
O              -1.65455             3.55993            -0.77386
O               0.41699             2.94084             2.65574
O               2.69188             1.29666             2.66129
O               3.88868            -0.53223            -0.80526
O               2.40693            -0.11968            -3.16640
O              -0.82051             2.27189            -3.14773
O               0.77976             3.27907             0.09857
O               2.86982             1.72991             0.07556
O               1.54455             2.10756            -2.11229
O               2.57301            -2.56122            -1.98532
O               0.46356             0.60676             4.01974
O              -0.94537            -3.61173             1.57217
H               3.39125            -2.51214            -2.48439
H              -3.71393            -2.71418             1.84784
H               0.04975             0.04421             4.67861
H              -4.15047             0.39186             0.68590
H               3.01156            -0.18487            -3.90799
H               3.56692            -0.62324             1.58215
H              -1.77181             3.21242             1.65710
H               0.14444             0.22359            -3.96081
H               3.11163             1.62531             3.45878
H               0.86456            -2.50593             2.44670
H              -2.91393            -3.96303            -0.82853
H              -1.23299             2.88433            -3.76144
H               1.43075             1.94920            -3.05412
H               4.82228            -0.67278            -0.97002
H               0.59767             3.53396             3.38756
H              -2.17864             4.21611            -1.23953
H              -0.71863            -2.95809            -2.61242
H              -2.64783             0.04958             2.52870
H              -2.53530            -1.59713            -2.57652
H               0.19783             3.88560             0.56622
H              -4.02762             1.29365            -2.05721
H               1.63316            -3.87718             0.54377
H               3.72252             1.54628             0.47933
H              -1.42774            -4.38558             1.86712
Al             -0.00325            -0.01803             0.00996
O               2.88045             3.94847             1.79114
H               3.49685             4.12078             2.51467
H               2.91497             4.71335             1.20404
O              -4.25369             2.94823             0.19146
H              -4.85349             3.28916            -0.48643
H              -4.50110             3.37443             1.02174
O              -4.82691            -1.86003            -0.62661
H              -5.51048            -2.16905            -0.01707
H              -5.20787            -1.90400            -1.51290
O               0.31539             4.66033            -2.35331
H               0.88997             4.82495            -3.11158
H               0.08359             5.52468            -1.98975
O               4.30196             1.78025            -2.32336
H               4.34614             2.74427            -2.32766
H               5.11211             1.45962            -2.74073
O              -1.94174            -2.67932             3.98195
H              -2.70355            -2.41044             4.51131
H              -1.44057            -3.31893             4.50417
O              -0.27397            -5.14102            -0.65012
H              -0.53066            -5.91817            -0.13584
H               0.05317            -5.46296            -1.49935
O              -1.68243             2.25177             4.35785
H              -2.56097             2.64879             4.38424
H              -1.31161             2.32369             5.24747
O               2.67968            -0.94376             4.32773
H               3.36943            -1.61767             4.31515
H               2.60273            -0.63143             5.23891
O               4.07065            -3.20227             0.20461
H               4.62669            -3.24689             0.99267
H               4.38390            -3.88358            -0.40556
O               1.29863            -2.41841            -4.40154
H               1.00522            -2.14607            -5.27992
H               1.75195            -3.26589            -4.50268
O              -2.65961             0.57252            -4.41005
H              -3.40591             1.13095            -4.66669
H              -2.39358             0.08067            -5.19634
101
delta pbe0/6311++G(2d,2p)
O               1.58082            -0.44156            -0.83971
O              -1.39209            -0.86568            -0.80092
O              -0.25463             1.80482            -0.27842
O               0.07395            -0.46587             1.66830
O               2.57626             2.21136            -0.41196
O              -3.88372            -1.18474            -0.53479
O              -2.55554            -1.17662            -2.98902
Al             -0.40650             2.84594             1.43092
Al             -1.43638            -0.06465             2.92879
Al              1.44040             0.34845             2.91871
O               0.17703            -1.31901            -3.24950
O               2.76912            -0.47039            -3.04773
O               1.60355             1.95079            -2.52212
Al              0.34578            -2.24603             2.37540
Al              2.95770            -1.31620             0.30203
Al              1.73204            -1.83693            -2.32987
O              -2.13319             1.44443            -2.47921
O              -3.08303             1.41061            -0.34052
O              -2.26674            -3.22501            -1.17787
Al              2.86512             0.83608            -1.70918
Al             -3.00838             0.01765            -1.64908
Al             -1.17370            -2.22702            -2.32919
O              -2.67920            -0.92674             1.76895
O              -0.98204            -2.94409             1.19598
O              -0.52466             3.60598            -1.98655
Al             -2.45757            -2.10091             0.32451
Al             -1.88239             2.68478            -1.11764
Al              1.04955             3.08859            -1.14340
O              -1.86973             3.62590             0.48767
O               0.79171             3.98246             0.46712
O              -1.65206             1.60953             2.12697
O               1.13244             2.03166             2.14855
O              -0.07145             0.68097             3.95475
O              -1.01387            -1.77085             3.60278
O               1.57267            -1.42115             3.53661
O               2.81808            -0.09111             1.70681
O               1.73042            -2.50726             1.12182
O               3.02838            -2.50740            -1.14757
O               4.05670            -0.04143            -0.58710
O               0.40899            -2.93030            -1.62936
H               0.11607            -0.89452            -4.10346
H               3.48013            -0.58862            -3.67973
H               1.15565             1.78019            -3.34868
H               3.33394             2.78035            -0.25084
H              -4.58835            -1.73629            -0.88043
H              -3.14830            -1.47402            -3.68111
H              -1.68488             1.40509            -3.32196
H              -3.96706             1.74774            -0.16845
H              -2.10865            -4.16870            -1.11605
H              -3.52723            -0.48485             1.67023
H              -1.08088            -3.89922             1.22069
H              -0.64527             4.45995            -2.40580
H              -1.95783             4.58031             0.50747
H               0.74401             4.93359             0.57121
H              -2.37392             1.60891             1.48086
H               1.83703             2.29901             1.54445
H              -0.07840             0.55633             4.90491
H              -1.74720            -2.37822             3.70751
H               1.35249            -1.55751             4.46170
H               3.45444             0.60903             1.53979
H               2.06017            -3.40577             1.03526
H               3.84286            -2.85034            -1.51858
H               4.97035            -0.24880            -0.78726
H               0.46565            -3.20723            -0.71321
Al              0.00503             0.02371            -0.08270
O               4.52832            -2.18387             1.15585
H               4.86349            -1.90467             2.01623
H               5.09940            -2.89819             0.84568
O               2.29513            -3.17302            -3.69877
H               2.33179            -4.11909            -3.50726
H               2.65169            -3.04783            -4.58753
O               4.37175             1.78063            -2.62180
H               5.31217             1.77587            -2.40017
H               4.28876             2.23802            -3.46765
O              -4.75377             0.50565            -2.48959
H              -4.85339             0.93705            -3.34733
H              -5.63760             0.23140            -2.21168
O              -1.42771            -3.58335            -3.74501
H              -0.88814            -3.69147            -4.53667
H              -2.15426            -4.21658            -3.80929
O              -3.73508            -3.43885             1.10703
H              -4.25427            -3.29003             1.90698
H              -4.18327            -4.14182             0.61808
O              -3.30989             3.88031            -1.82551
H              -3.80745             4.55617            -1.34657
H              -3.54272             3.97106            -2.75806
O               2.07059             4.63249            -1.89082
H               2.23734             4.77360            -2.83122
H               2.35712             5.43545            -1.43601
O              -0.58854             4.14691             2.87315
H              -1.41702             4.44373             3.26938
H               0.13453             4.49207             3.41057
O              -2.83168             0.29093             4.26648
H              -3.10664            -0.29813             4.98154
H              -3.10506             1.18259             4.51446
O               2.71210             1.03800             4.23815
H               3.37497             0.50881             4.69996
H               2.65899             1.89139             4.68550
O               0.67903            -4.03749             3.17256
H               0.04510            -4.57372             3.66838
H               1.54340            -4.23816             3.55765
101
epsilon pbe0/6311++G(2d,2p)
O               1.02612            -1.27004            -0.86230
O              -0.38449            -0.55262             1.71846
O               0.91799             1.59978             0.05494
O              -1.58498             0.24053            -0.92983
O              -1.61392             0.20123             3.78386
O              -1.52411            -2.47718             3.01434
O               0.78200            -1.21269             3.89678
Al              0.26258            -2.33160             2.49293
Al              0.18255             0.46855             3.38792
Al             -2.27014            -0.87244             2.41750
O               0.71028             3.99777             0.91547
O               3.12230             2.62472             0.94009
O               1.93769             3.31337            -1.48751
Al              2.79781             1.85295            -0.72985
Al              0.23091             3.32306            -0.74836
Al              1.46565             2.52745             1.78943
O              -3.78220             1.55906            -0.82925
O              -2.46200             0.97991            -3.20758
O              -3.62509            -1.07126            -1.73003
Al             -2.02765            -0.73854            -2.64602
Al             -3.44687            -0.14402            -0.13595
Al             -2.19730             2.02226            -1.67819
O               2.19910            -1.73687            -3.09456
O               0.95805            -3.70959            -1.57655
O               3.27160            -2.47662            -0.63742
Al              1.61056            -3.02168             0.01963
Al              2.92446            -0.92146            -1.57964
Al              0.47805            -2.19820            -2.56624
O              -3.10752             0.53938             1.55033
O              -2.85150            -1.63826             0.81080
O              -1.54551             2.98749            -0.19950
O              -0.54972             2.61751            -2.27803
O              -0.09193             2.18315             2.73031
O               1.85711             0.92916             2.66909
O               1.93589            -2.30150             1.70052
O              -0.00117            -3.28744             0.91868
O              -1.32413            -2.38826            -2.17902
O              -0.26687            -0.62978            -3.30340
O               2.58435             0.78095            -2.22930
O               3.39628             0.18268            -0.15728
H              -1.95641             0.19026             4.67891
H              -1.70661            -2.75989             3.91268
H               0.72829            -1.53919             4.79628
H               1.10654             4.86262             1.03217
H               3.59463             3.45917             0.96906
H               2.39526             4.10745            -1.76791
H              -4.64014             1.73143            -1.22089
H              -3.19894             1.17253            -3.78925
H              -4.44808            -1.11831            -2.21914
H               2.75451            -2.33621            -3.59612
H               1.33201            -4.47571            -2.01443
H               3.89234            -3.13826            -0.94724
H              -3.06969             1.46879             1.76216
H              -3.25951            -2.50196             0.76860
H              -0.11627             2.31176            -3.07144
H              -2.06417             3.70644             0.16414
H              -0.91845             2.64114             2.59826
H               2.67869             0.77846             3.13539
H               2.59509            -1.63503             1.88304
H              -0.59802            -4.02561             0.81279
H              -1.68494            -2.95611            -1.50117
H              -0.11077            -0.41197            -4.22309
H               2.10389             0.97149            -3.03088
H               4.12469             0.05001             0.44658
Al             -0.00233            -0.00334            -0.00032
O               0.70670            -3.92055             3.63971
H               0.16757            -4.70040             3.82087
H               1.57668            -4.08157             4.02468
O               0.53485             1.15936             5.23861
H               1.10116             0.79195             5.92865
H               0.13040             1.95579             5.60270
O              -3.92344            -1.29130             3.48020
H              -4.55851            -0.63311             3.78688
H              -4.24909            -2.15259             3.76988
O               4.57595             2.54041            -1.35754
H               5.37068             2.70904            -0.83628
H               4.81091             2.68372            -2.28223
O              -0.10652             5.19923            -1.39193
H              -0.11875             5.45166            -2.32286
H              -0.21257             6.01160            -0.88117
O               2.18212             3.75468             3.21951
H               1.64018             4.34932             3.75205
H               3.08691             3.82945             3.54784
O              -2.82706            -1.48633            -4.33401
H              -2.99223            -1.05540            -5.18196
H              -3.15056            -2.39194            -4.41133
O              -5.40590            -0.38868             0.22551
H              -5.98635            -1.11027            -0.04725
H              -5.93259             0.20049             0.77922
O              -3.15236             3.57544            -2.53902
H              -3.95345             4.03192            -2.25260
H              -2.87777             3.98668            -3.36741
O               2.41086            -4.79804             0.49600
H               3.17068            -4.90246             1.08141
H               2.09969            -5.68476             0.27581
O               4.74812            -1.01859            -2.41644
H               4.96948            -0.65423            -3.28207
H               5.57036            -1.34654            -2.03139
O               0.28693            -3.31646            -4.22909
H              -0.32873            -4.05538            -4.30389
H               0.78385            -3.27878            -5.05591
101
gamma pbe0/6311++G(2d,2p)
O               1.06478            -0.21843            -1.37942
O              -0.74715             1.66001            -0.05195
O               0.93064            -0.22365             1.46400
O              -1.36962            -1.18643            -0.04770
O               3.25740             1.03022             0.10231
O               2.49679            -2.30937             0.10063
O               0.40644            -2.92317            -1.45698
Al             -2.74425             2.10207            -0.06996
Al             -3.40035            -0.76148            -0.12676
Al             -1.54276            -2.46194             1.42503
O              -1.06584            -1.19024            -2.85695
O              -2.13557             3.15153            -1.48545
O               0.02306             4.04495            -0.04280
Al              0.21845            -0.04203             3.26531
Al              2.64442             0.94250            -1.68898
Al              0.43893            -0.08057            -3.26293
O               1.50009             2.49201             1.44542
O               3.28971            -0.73557             2.06519
O               0.27464            -2.91912             1.53116
Al              2.00097            -1.95115            -1.69962
Al              2.52668             0.97654             1.85657
Al             -0.25544             2.87445            -1.49880
O              -1.66286            -3.67296            -0.05324
O              -3.22345            -1.96174            -1.53068
O              -2.17486             3.17980             1.35853
Al             -1.42509            -2.49993            -1.51606
Al              1.85635            -1.94709             1.85825
Al             -0.31971             2.89994             1.44832
O              -0.65898             1.57880             2.79354
O               1.79012             0.93764             3.55715
O               1.23184            -1.59542             3.58980
O              -1.30913            -1.12388             2.80475
O              -3.36977            -2.03904             1.23776
O              -3.22436             0.68829             1.04159
O              -3.25524             0.72688            -1.26277
O               2.03565             0.87214            -3.44539
O               1.46697            -1.63694            -3.47810
O               3.45184            -0.75876            -1.83466
O              -0.49293             1.54758            -2.86417
O               1.60624             2.50982            -1.42275
H               3.99377             0.40805             0.14007
H               3.42395            -2.04677             0.15119
H               0.54267            -3.87395            -1.43451
H              -1.91669            -0.88799            -3.18372
H              -2.51926             3.97595            -1.78850
H              -0.27334             4.95554            -0.00534
H               1.84485             2.91816             0.65149
H               3.91132            -0.87478             2.78385
H               0.40934            -3.64128             0.91149
H              -2.39057            -4.29757            -0.02927
H              -3.94321            -2.50040            -1.86340
H              -2.58893             4.03322             1.49988
H              -1.47049             1.80743             3.25203
H               1.70872             1.75862             4.04507
H               0.80073            -2.32678             4.03438
H              -1.76916            -1.40783             3.60148
H              -3.97597            -1.93897             1.97415
H              -2.84306             0.54924             1.90864
H              -3.79409             0.85762            -2.04324
H               2.05088             1.63159            -4.02778
H               0.98976            -2.37236            -3.86783
H               4.09608            -0.90462            -2.53205
H              -1.44666             1.50064            -2.97808
H               2.10783             3.30435            -1.62993
Al             -0.05645             0.01489            -0.00576
O               0.05471            -0.01145            -5.18612
H              -0.50556             0.58459            -5.69783
H               0.64981            -0.44800            -5.81167
O               4.23673             1.95402            -2.29605
H               4.56194             1.95566            -3.20702
H               4.96204             2.26864            -1.74197
O              -1.80040            -3.94504            -2.83891
H              -1.99508            -3.81433            -3.77560
H              -1.94655            -4.88223            -2.65316
O               2.88412            -3.47565             2.57202
H               3.37728            -4.14593             2.08422
H               3.09343            -3.59515             3.50796
O               4.10213             1.91369             2.57626
H               4.34374             1.92850             3.51185
H               4.79836             2.37608             2.09524
O               0.01012             4.32706            -2.82857
H              -0.20433             4.25166            -3.76692
H               0.22250             5.25543            -2.66248
O              -2.01425            -3.85311             2.76188
H              -1.37961            -4.51167             3.07212
H              -2.89356            -4.22728             2.90976
O              -0.29458            -0.00636             5.17846
H               0.36318            -0.32154             5.81557
H              -0.91886             0.53608             5.67764
O              -0.06629             4.38422             2.72606
H              -0.69215             4.80687             3.32816
H               0.76773             4.86562             2.79864
O              -4.54571             2.94265            -0.00881
H              -4.97963             3.52864            -0.64309
H              -5.09348             2.93459             0.78727
O              -5.37070            -0.83174            -0.16043
H              -5.98277            -0.12020            -0.38253
H              -5.90916            -1.60622             0.05049
O               3.02396            -3.52159            -2.33060
H               3.59406            -4.10301            -1.81219
H               3.25081            -3.66043            -3.26055
101
alpha pbe0/631+G*
O              -3.41151            -0.65775            -2.04561
O              -1.22416            -1.62936            -3.48455
O              -3.05393            -3.45476            -2.41002
O              -0.50912            -3.00386            -1.31133
O              -1.74542             1.09745            -3.47194
O              -4.15985             1.99291            -2.47484
O               2.18061            -3.11691             1.34600
O               2.14636            -3.11756            -1.42807
O              -0.46428            -3.03023             1.32836
O               0.22135             0.06834            -5.19740
O               1.30130            -1.21741            -0.00387
O               0.79787            -5.14140            -0.03827
O               3.80396            -1.32241            -0.04504
O               2.92572             0.58239             1.57442
O               1.34960            -1.06611             2.84391
O               0.72358             1.62701            -0.00368
O               4.09091            -1.63919             2.76882
O               2.91122             0.60480            -1.59418
O               1.28948            -1.09292            -2.87072
O              -1.00785            -0.21025             1.45422
O               2.98606             2.70185             0.02093
O               0.77885             3.71719            -1.35908
O               0.80880             1.50072            -2.85330
O              -1.02001            -0.20233            -1.44748
O               3.10756             3.10601            -2.79154
O               0.76522             3.70624             1.41737
O               0.78117             1.51170             2.86540
O               3.10507             3.18202             2.76447
O              -1.62294             2.60736            -1.32268
O              -1.63247             2.56566             1.31943
O              -1.27712             5.04116             0.03849
O              -3.23142             0.95487             0.02549
O              -1.73925             1.01947             3.49478
O              -3.38201            -0.72781             2.06951
O              -1.15247            -1.69368             3.48228
O               0.26644             0.02243             5.19555
O              -2.60120            -2.14124            -0.00555
O              -3.03390            -3.45650             2.50251
Al              0.85884            -3.15144            -0.02435
Al             -1.97941            -1.90334            -1.77304
Al             -2.57156             1.02776            -1.74828
Al              2.62855            -1.28289             1.46546
Al              2.60641            -1.26299            -1.52789
Al              1.90756             2.20350            -1.48287
Al              1.91628             2.18128             1.51154
Al             -0.44025             3.23486             0.02202
Al             -2.55360             0.97827             1.78868
Al             -0.19235            -0.06604             3.26071
Al             -1.95337            -1.95116             1.76317
Al             -0.22434            -0.02257            -3.25989
Al             -0.00027            -0.00067            -0.00031
H               0.17588            -5.65833             0.50393
H               1.33511            -5.78365            -0.53778
H              -3.99780            -3.59016             2.44883
H              -2.66054            -4.28473             2.85418
H               3.25902             4.05215            -2.97281
H               3.73165             2.61225            -3.35289
H               1.03643            -0.31421            -5.56813
H              -0.27088             0.45694            -5.94392
H              -4.14814             2.91382            -2.79198
H              -5.09522             1.71952            -2.45803
H              -1.02980             5.84589             0.53031
H              -2.05683             5.26953            -0.49805
O               4.08615            -1.71951            -2.78641
H               3.97500            -2.21162            -3.62006
H               4.99475            -1.36726            -2.79453
H              -3.47037            -4.08816            -1.79858
H              -3.32046            -3.71998            -3.30973
H               4.61673            -2.44378             2.93359
H               4.46282            -0.94247             3.33862
H               0.86564             0.69525             5.56477
H              -0.02612            -0.53266             5.94181
H               2.82532             3.53164             3.62977
H               4.07430             3.27841             2.72968
H               4.60659            -1.86331            -0.03765
H               0.03905            -3.07429             2.15907
H               1.49575            -1.73591             3.52872
H               3.50229             3.52035             0.00151
H              -1.68274            -1.90351             4.26410
H               2.87160            -3.75621            -1.48181
H               3.73347             0.76282            -1.10573
H              -1.18319             2.84479            -2.15673
H              -2.13685             1.17888             4.36139
H               1.17556             4.57949             1.49192
H              -2.31745             1.10120            -4.25237
H              -3.97696             0.33556             0.01335
H              -4.03335            -0.83964             2.77662
H               2.69735            -3.89412             1.59811
H               3.75282             0.76296             1.10245
H              -0.39784            -3.69304            -1.98341
H              -4.05842            -0.81417            -2.74832
H               0.67865             2.17248            -3.53943
H              -3.52244            -1.83993             0.01061
H               0.98087            -2.00357            -3.01550
H               0.13779             2.22768             3.00345
H              -1.79530             3.24491             1.99111
O              -4.14290             1.98950             2.43771
H              -4.77424             2.41828             1.83263
H              -4.49524             2.11154             3.33878
H               0.95562             4.63596            -1.60250
H              -1.54441            -1.92144            -4.34865
101
beta pbe0/631+G*
O              -1.04577            -1.42929             0.34833
O              -0.94345             1.17344            -0.92139
O               0.57790             0.78606             1.49005
O               1.41784            -0.55839            -0.93700
O              -3.17460            -1.99549             1.58779
O              -2.35797            -3.21077            -0.80408
O              -3.28846             0.31476             0.30079
Al             -2.92761            -1.49209            -0.22494
Al             -0.05192             2.90727            -1.53300
Al              1.75278             2.38309             1.44156
O              -1.74437            -0.11917             2.73859
O               0.43307            -1.71070             2.70485
O               1.28401            -3.02393             0.31127
Al              2.78616             0.80056            -1.54373
Al             -1.38605            -1.90588             2.26690
Al             -0.54353            -3.23868            -0.23181
O              -0.04394            -2.71968            -1.97851
O              -2.59953            -0.85236            -1.97945
O              -1.95419             2.27729             1.58631
Al             -2.57145             2.00749            -0.20777
Al             -0.72423             1.46076             2.83542
Al              1.62356            -0.25916             2.82177
O               2.77712            -1.14268             1.55800
O              -0.26247            -0.35335            -3.30795
O              -3.18594             1.73295            -1.98964
Al              2.69446            -1.86942            -0.21358
Al              1.19279            -1.48046            -2.67001
Al             -1.74285             0.70203            -2.65924
O              -1.65856             3.57261            -0.76228
O               0.41601             2.95944             2.66530
O               2.70602             1.30245             2.67841
O               3.91579            -0.53481            -0.80306
O               2.42083            -0.12778            -3.18104
O              -0.82719             2.29472            -3.16160
O               0.78663             3.30420             0.09994
O               2.88127             1.73663             0.07866
O               1.53921             2.08960            -2.11027
O               2.58290            -2.58105            -1.97566
O               0.45759             0.59888             4.02849
O              -0.95983            -3.63212             1.57334
H               3.40626            -2.56027            -2.48421
H              -3.73271            -2.73718             1.86098
H               0.04064             0.03801             4.69849
H              -4.19115             0.39368             0.64717
H               3.05647            -0.21880            -3.90533
H               3.58671            -0.60547             1.58672
H              -1.81195             3.23268             1.69065
H               0.15359             0.22759            -3.96654
H               3.12444             1.63048             3.48706
H               0.87791            -2.47752             2.30151
H              -2.93065            -3.99058            -0.82886
H              -1.30868             2.90450            -3.74047
H               1.43986             1.95602            -3.06548
H               4.85209            -0.69078            -0.98939
H               0.59562             3.56398             3.39949
H              -2.15751             4.27278            -1.20873
H              -0.73860            -2.94220            -2.61364
H              -2.63456             0.06797             2.39746
H              -2.57900            -1.59393            -2.60024
H               0.16857             3.87235             0.58699
H              -4.04256             1.28794            -2.06042
H               1.64099            -3.90185             0.52215
H               3.75394             1.58667             0.47207
H              -1.44980            -4.40991             1.87372
Al             -0.00033            -0.01757             0.01306
O               2.90117             3.96373             1.80719
H               3.51249             4.14607             2.54437
H               2.95885             4.72528             1.20355
O              -4.28070             2.95790             0.19236
H              -4.86964             3.32856            -0.49247
H              -4.55506             3.35951             1.03669
O              -4.85589            -1.85462            -0.62263
H              -5.54321            -2.17396            -0.00827
H              -5.24842            -1.89635            -1.51370
O               0.31371             4.68269            -2.36039
H               0.59940             4.85898            -3.27551
H               0.40085             5.52619            -1.88000
O               4.30884             1.79619            -2.34036
H               4.31325             2.76885            -2.39292
H               5.15441             1.49273            -2.71951
O              -1.92505            -2.66728             4.00578
H              -2.68554            -2.38989             4.54891
H              -1.41218            -3.30668             4.53356
O              -0.26031            -5.16560            -0.64755
H              -0.49252            -5.95223            -0.11921
H               0.04568            -5.49332            -1.51233
O              -1.68950             2.26485             4.37491
H              -2.61883             2.54737             4.43654
H              -1.29787             2.39534             5.25879
O               2.69161            -0.94798             4.34490
H               3.33199            -1.68071             4.34646
H               2.63826            -0.61859             5.26124
O               4.08945            -3.21835             0.22634
H               4.63908            -3.26353             1.02968
H               4.41283            -3.91424            -0.37618
O               1.30570            -2.43752            -4.41231
H               1.07398            -2.14681            -5.31292
H               1.70632            -3.32265            -4.49761
O              -2.65672             0.57657            -4.42807
H              -3.42603             1.11855            -4.68599
H              -2.38221             0.08997            -5.22551
101
delta pbe0/631+G*
O               1.59509            -0.43925            -0.84656
O              -1.40678            -0.86688            -0.80490
O              -0.25659             1.82198            -0.29308
O               0.07482            -0.47368             1.67335
O               2.57950             2.21634            -0.40006
O              -3.90764            -1.18817            -0.52622
O              -2.57425            -1.18178            -2.99915
Al             -0.41178             2.85488             1.42905
Al             -1.43949            -0.06722             2.93015
Al              1.44410             0.34706             2.91874
O               0.17563            -1.30330            -3.24630
O               2.79306            -0.47353            -3.05787
O               1.61458             1.95937            -2.53198
Al              0.34657            -2.25902             2.37885
Al              2.97033            -1.32421             0.30238
Al              1.73659            -1.83446            -2.32608
O              -2.14281             1.44900            -2.48794
O              -3.08339             1.41822            -0.32849
O              -2.29003            -3.23709            -1.18229
Al              2.87839             0.83959            -1.70892
Al             -3.01907             0.01778            -1.64462
Al             -1.17948            -2.22467            -2.32180
O              -2.69428            -0.94030             1.78190
O              -0.98791            -2.95950             1.19530
O              -0.52637             3.63349            -2.00151
Al             -2.47411            -2.11298             0.32889
Al             -1.88617             2.70007            -1.12601
Al              1.05107             3.10217            -1.14901
O              -1.87871             3.64843             0.48686
O               0.79443             4.00275             0.47013
O              -1.65829             1.60494             2.11090
O               1.13198             2.03135             2.13780
O              -0.07240             0.69042             3.96426
O              -1.01354            -1.77907             3.61569
O               1.58382            -1.43193             3.53918
O               2.83101            -0.09449             1.70897
O               1.72762            -2.52253             1.10494
O               3.05168            -2.52150            -1.15434
O               4.08034            -0.04188            -0.58154
O               0.40713            -2.91820            -1.59793
H               0.11636            -0.93207            -4.13475
H               3.51934            -0.59805            -3.68458
H               1.15853             1.77557            -3.36152
H               3.34277             2.79597            -0.25110
H              -4.61400            -1.74654            -0.88118
H              -3.18130            -1.49386            -3.68446
H              -1.68985             1.39878            -3.33760
H              -3.97587             1.76131            -0.16333
H              -2.11641            -4.18715            -1.12766
H              -3.54942            -0.49486             1.67940
H              -1.08794            -3.92286             1.21678
H              -0.64758             4.50118            -2.41262
H              -1.95518             4.61265             0.50310
H               0.74617             4.96217             0.57924
H              -2.37673             1.59054             1.44689
H               1.84021             2.30245             1.52579
H              -0.08007             0.53019             4.91795
H              -1.75555            -2.38844             3.72460
H               1.37466            -1.57509             4.47441
H               3.45497             0.62021             1.51143
H               2.07028            -3.42528             1.01989
H               3.88534            -2.81524            -1.54729
H               5.00553            -0.24531            -0.77511
H               0.46192            -3.15028            -0.65887
Al              0.00527             0.02905            -0.08500
O               4.54536            -2.20232             1.16312
H               4.88323            -1.92145             2.03167
H               5.10824            -2.94054             0.86619
O               2.26635            -3.19469            -3.70621
H               2.34789            -4.14213            -3.49093
H               2.62221            -3.07767            -4.60612
O               4.38894             1.80616            -2.61660
H               5.34009             1.80718            -2.40187
H               4.30016             2.26725            -3.46988
O              -4.77611             0.52649            -2.47824
H              -4.87490             0.95905            -3.34535
H              -5.67185             0.26040            -2.19961
O              -1.41324            -3.59892            -3.74361
H              -0.81093            -3.76713            -4.48876
H              -2.17285            -4.19929            -3.85677
O              -3.75830            -3.46287             1.10864
H              -4.27499            -3.32769             1.92297
H              -4.21336            -4.17082             0.61547
O              -3.33449             3.88812            -1.83506
H              -3.84234             4.56909            -1.35603
H              -3.56580             3.98280            -2.77675
O               2.09685             4.64376            -1.89772
H               2.26148             4.78591            -2.84739
H               2.38578             5.45811            -1.44562
O              -0.59580             4.16672             2.88066
H              -1.43138             4.45040             3.29312
H               0.13060             4.49478             3.43978
O              -2.84667             0.30645             4.27160
H              -3.16000            -0.28882             4.97763
H              -3.09798             1.20937             4.53605
O               2.72829             1.05073             4.23912
H               3.42454             0.53019             4.67979
H               2.65528             1.89606             4.71731
O               0.68498            -4.06606             3.16720
H               0.04942            -4.60681             3.67383
H               1.55809            -4.27402             3.55170
101
epsilon pbe0/631+G*
O               1.03382            -1.27947            -0.87224
O              -0.39287            -0.55466             1.73117
O               0.92607             1.60981             0.05295
O              -1.59980             0.24346            -0.93846
O              -1.62961             0.19694             3.80628
O              -1.52875            -2.49382             3.02459
O               0.77914            -1.21801             3.92376
Al              0.26716            -2.33253             2.50020
Al              0.17441             0.46776             3.40189
Al             -2.27561            -0.88071             2.42137
O               0.71695             4.01673             0.92314
O               3.13974             2.63408             0.95066
O               1.95452             3.33078            -1.48743
Al              2.80363             1.85268            -0.72367
Al              0.23623             3.33368            -0.74850
Al              1.47060             2.53101             1.79530
O              -3.80310             1.57074            -0.83532
O              -2.47567             0.98849            -3.22717
O              -3.64970            -1.07070            -1.74566
Al             -2.03672            -0.73736            -2.65520
Al             -3.45762            -0.14238            -0.14243
Al             -2.20573             2.03001            -1.68490
O               2.20595            -1.74724            -3.11551
O               0.96405            -3.73041            -1.58289
O               3.29187            -2.49713            -0.65354
Al              1.62088            -3.02755             0.01802
Al              2.92798            -0.92929            -1.58780
Al              0.47767            -2.20872            -2.57323
O              -3.11219             0.54241             1.55095
O              -2.85425            -1.64976             0.80139
O              -1.54781             2.99253            -0.19386
O              -0.54579             2.62017            -2.28537
O              -0.09943             2.18689             2.73285
O               1.85764             0.91787             2.67167
O               1.94229            -2.26886             1.69222
O               0.00506            -3.30369             0.92411
O              -1.33086            -2.39086            -2.16857
O              -0.26716            -0.62959            -3.31512
O               2.58989             0.78254            -2.23631
O               3.38944             0.16697            -0.13704
H              -1.96830             0.16382             4.71159
H              -1.71228            -2.78270             3.92980
H               0.68484            -1.54871             4.82771
H               1.12933             4.88407             1.03704
H               3.60116             3.48457             0.97080
H               2.41984             4.13265            -1.76278
H              -4.66684             1.73607            -1.23829
H              -3.22895             1.17861            -3.80311
H              -4.47846            -1.09996            -2.24329
H               2.76795            -2.35308            -3.61837
H               1.34847            -4.50035            -2.02412
H               3.89056            -3.17533            -0.99599
H              -3.05360             1.48156             1.75414
H              -3.29050            -2.51007             0.77203
H              -0.11087             2.30415            -3.08440
H              -2.06897             3.72627             0.15974
H              -0.92988             2.65347             2.59333
H               2.68387             0.77134             3.14908
H               2.56297            -1.54409             1.83279
H              -0.59838            -4.04786             0.81958
H              -1.68462            -2.93637            -1.45706
H              -0.11399            -0.42143            -4.24656
H               2.08621             0.97183            -3.03441
H               4.17852             0.05020             0.40585
Al             -0.00461            -0.00458            -0.00170
O               0.73165            -3.92017             3.65687
H               0.22280            -4.73800             3.80153
H               1.60738            -4.05842             4.05972
O               0.53502             1.16574             5.26027
H               1.13342             0.81325             5.94345
H               0.10776             1.95183             5.64385
O              -3.94333            -1.30550             3.47942
H              -4.58066            -0.64048             3.79436
H              -4.28402            -2.17353             3.76131
O               4.60138             2.52516            -1.34901
H               5.40216             2.70498            -0.82417
H               4.84202             2.66662            -2.28167
O              -0.11303             5.21614            -1.39742
H              -0.12024             5.46971            -2.33717
H              -0.22533             6.03924            -0.88829
O               2.19164             3.76084             3.23375
H               1.64295             4.34973             3.78157
H               3.09930             3.82144             3.58270
O              -2.83435            -1.49691            -4.35028
H              -2.97949            -1.07842            -5.21804
H              -3.17027            -2.40798            -4.42042
O              -5.42654            -0.38756             0.22664
H              -6.01447            -1.12025            -0.03157
H              -5.95390             0.20687             0.78945
O              -3.15869             3.59601            -2.54594
H              -3.95703             4.07175            -2.25311
H              -2.88209             4.00888            -3.38311
O               2.43919            -4.80282             0.50807
H               3.22261            -4.89507             1.07904
H               2.10188            -5.70202             0.34602
O               4.76565            -1.01332            -2.42112
H               4.99387            -0.62796            -3.28573
H               5.59305            -1.36445            -2.04528
O               0.27011            -3.33206            -4.24088
H              -0.34728            -4.08183            -4.30691
H               0.75510            -3.29405            -5.08500
101
gamma pbe0/631+G*
O               1.06900            -0.23512            -1.36785
O              -0.75557             1.67790            -0.02672
O               0.95749            -0.20777             1.47994
O              -1.39112            -1.18355            -0.04044
O               3.27942             1.02668             0.09907
O               2.52166            -2.31162             0.10807
O               0.40681            -2.95130            -1.41535
Al             -2.72343             2.12202            -0.06856
Al             -3.37302            -0.75402            -0.13140
Al             -1.54539            -2.45930             1.45832
O              -1.09190            -1.21777            -2.84788
O              -2.12256             3.20382            -1.47306
O               0.04284             4.07227            -0.03395
Al              0.23655            -0.02755             3.28769
Al              2.64965             0.93554            -1.68964
Al              0.41546            -0.08901            -3.24614
O               1.52144             2.50496             1.44336
O               3.31887            -0.73693             2.07904
O               0.28534            -2.89120             1.48779
Al              2.00600            -1.95730            -1.68871
Al              2.54696             0.98249             1.86140
Al             -0.24848             2.88951            -1.49350
O              -1.68418            -3.68459            -0.02493
O              -3.26605            -1.98716            -1.53580
O              -2.17551             3.19500             1.38490
Al             -1.43835            -2.51716            -1.49819
Al              1.87252            -1.94187             1.87042
Al             -0.30219             2.92526             1.47037
O              -0.63016             1.61565             2.83353
O               1.82033             0.94516             3.57575
O               1.22560            -1.60778             3.60606
O              -1.29189            -1.09722             2.79602
O              -3.36541            -1.96761             1.31482
O              -3.30045             0.71404             1.02292
O              -3.12245             0.72145            -1.32345
O               2.01427             0.87767            -3.44887
O               1.45488            -1.64863            -3.47000
O               3.46572            -0.76651            -1.84991
O              -0.53144             1.51972            -2.81197
O               1.61496             2.51357            -1.40612
H               4.02565             0.40383             0.14126
H               3.45826            -2.05322             0.16003
H               0.54533            -3.90062            -1.55835
H              -1.95920            -0.89264            -3.13418
H              -2.49793             4.04275            -1.77323
H              -0.28811             4.98063             0.00054
H               1.85374             2.91277             0.62435
H               3.94595            -0.87677             2.80420
H               0.41695            -3.47369             0.72132
H              -2.32555            -4.40722             0.01567
H              -3.95042            -2.63693            -1.74877
H              -2.61122             4.04365             1.54942
H              -1.50287             1.79566             3.21017
H               1.74496             1.77180             4.07123
H               0.74697            -2.34962             4.00105
H              -1.90427            -1.23993             3.53447
H              -4.11243            -2.56896             1.44190
H              -3.06965             0.57820             1.94937
H              -3.83900             0.89881            -1.95108
H               1.99514             1.66637            -4.00598
H               0.98878            -2.38289            -3.89285
H               4.09826            -0.90918            -2.57016
H              -1.49587             1.39355            -2.77522
H               2.12804             3.31042            -1.61498
Al             -0.05479             0.02227             0.01607
O               0.03181            -0.00444            -5.18185
H              -0.62973             0.50230            -5.68529
H               0.66608            -0.36666            -5.82983
O               4.24137             1.96109            -2.32051
H               4.56027             1.96847            -3.24325
H               4.98224             2.27712            -1.77229
O              -1.79417            -3.97501            -2.83192
H              -1.98841            -3.82384            -3.77511
H              -1.95305            -4.92357            -2.66792
O               2.89816            -3.47812             2.60139
H               3.33463            -4.20536             2.12416
H               3.12221            -3.58468             3.54471
O               4.14263             1.91974             2.57885
H               4.40480             1.91817             3.51836
H               4.81604             2.43374             2.10008
O               0.03350             4.31807            -2.86017
H              -0.24838             4.24312            -3.79003
H               0.28860             5.24951            -2.72024
O              -1.95771            -3.87850             2.79739
H              -1.36577            -4.63898             2.94413
H              -2.78104            -4.06815             3.28483
O              -0.30117             0.00944             5.20235
H               0.30247            -0.41276             5.84497
H              -0.81519             0.66372             5.71015
O              -0.04432             4.43606             2.73192
H              -0.64167             4.80841             3.40607
H               0.78302             4.94981             2.77259
O              -4.54281             2.93753            -0.09878
H              -4.93473             3.58135            -0.71770
H              -5.17407             2.84149             0.63740
O              -5.36990            -0.73330            -0.21304
H              -5.93525            -0.46066             0.53270
H              -5.96931            -1.06069            -0.90930
O               3.01558            -3.55259            -2.33028
H               3.57992            -4.14579            -1.80206
H               3.27105            -3.68546            -3.26317
101
alpha x3lyp/631+G*
O              -3.63115             1.76961             0.23966
O              -1.60518             3.70063             0.33036
O              -3.28586             3.58358            -1.92789
O              -0.61977             2.65671            -1.93079
O              -2.17615             2.20067             2.60689
O              -4.49042             0.64384             2.66295
O               2.38744             0.71333            -3.18486
O               2.01514             3.06026            -1.73579
O              -0.25721             0.44583            -3.33904
O              -0.42022             4.40373             2.80005
O               1.31411             0.77325            -0.93267
O               0.89339             2.83282            -4.31045
O               3.80355             1.10336            -0.80496
O               3.09127            -1.36380            -0.09342
O               1.72344            -1.72939            -2.28903
O               0.68740            -0.79118             1.44524
O               4.45710            -1.08146            -2.51795
O               2.69366             1.29973             1.57907
O               0.96882             3.15171             0.68819
O              -0.81674            -1.21638            -1.01812
O               2.91754            -1.16968             2.54348
O               0.52827            -0.72997             3.93984
O               0.43854             1.71402             2.84097
O              -1.18670             1.23846             0.50633
O               2.70551             1.00687             4.36330
O               0.85422            -3.07820             2.47430
O               1.13416            -3.17792            -0.15541
O               3.38665            -3.73135             1.49083
O              -1.84764            -0.41486             2.79364
O              -1.54016            -2.62989             1.38406
O              -1.35653            -2.81506             4.20260
O              -3.23648            -0.83038             0.54829
O              -1.31325            -3.66114            -1.08447
O              -3.09322            -1.69270            -1.97310
O              -0.68719            -2.16275            -3.34987
O               0.88730            -4.40253            -2.69156
O              -2.54988             0.88943            -2.02733
O              -2.65883            -0.57715            -4.50367
Al              0.90554             1.77360            -2.61299
Al             -2.15195             2.32674            -0.85895
Al             -2.80032             0.70054             1.58751
Al              2.82301            -0.31607            -1.64980
Al              2.43626             2.21599            -0.06497
Al              1.67573             0.27704             2.80970
Al              2.05666            -2.25524             1.22756
Al             -0.51080            -1.77145             2.71822
Al             -2.34688            -2.27428            -0.29866
Al              0.21853            -2.75281            -1.77590
Al             -1.69438            -0.64519            -2.74721
Al             -0.61441             2.76319             1.67194
Al              0.00061             0.00251            -0.00076
H               0.31275             2.62004            -5.06607
H               1.40741             3.62466            -4.56508
H              -3.62010            -0.63562            -4.67115
H              -2.24533            -0.33068            -5.35368
H               2.77239             0.70054             5.28954
H               3.29086             1.78466             4.28323
H               0.37267             4.97296             2.77031
H              -1.02962             4.80438             3.45136
H              -4.55397             0.27301             3.56409
H              -5.40084             0.87787             2.39490
H              -1.04269            -3.61156             4.67492
H              -2.22137            -2.58247             4.59135
O               3.77227             3.65937             0.32465
H               3.56462             4.61138             0.39779
H               4.69325             3.55350             0.63443
H              -3.61384             3.36142            -2.82069
H              -3.64606             4.46604            -1.70921
H               5.03639            -0.72015            -3.21828
H               4.85474            -1.92846            -2.23777
H               1.54491            -5.00557            -2.29533
H               0.66623            -4.76842            -3.57095
H               3.32083            -4.60768             1.06505
H               4.23260            -3.72437             1.98057
H               4.60946             1.45911            -1.21140
H               0.33339            -0.16837            -3.80878
H               1.92381            -1.89843            -3.22391
H               3.42807            -1.50625             3.29639
H              -1.09350            -2.75281            -4.00386
H               2.71848             3.55448            -2.18549
H               3.55861             0.86369             1.50665
H              -1.54049             0.19293             3.48914
H              -1.60204            -4.52672            -1.41133
H               1.21483            -3.65718             3.16361
H              -2.82381             2.78404             3.03198
H              -4.00534            -0.59191             0.00525
H              -3.66596            -2.28574            -2.48433
H               2.94037             0.94194            -3.94740
H               3.90585            -1.06021             0.33907
H              -0.55415             3.60714            -2.11842
H              -4.36451             2.38414             0.39932
H               0.18834             1.90663             3.75916
H              -3.46624             0.62332            -1.84638
H               0.67971             3.75759            -0.01646
H               0.53077            -3.77801             0.31648
H              -1.55280            -3.58584             1.55335
O              -3.87791            -3.51032             0.07609
H              -4.54812            -3.32273             0.76145
H              -4.14753            -4.34510            -0.35618
H               0.67045            -1.00595             4.85799
H              -2.02807             4.55508             0.50489
101
alpha x3lyp/6311++G(2d,2p)
O              -3.61034             1.76434             0.24356
O              -1.59337             3.67854             0.33203
O              -3.27126             3.57554            -1.91275
O              -0.62409             2.65122            -1.94033
O              -2.16403             2.19013             2.59387
O              -4.47370             0.64141             2.64753
O               2.37118             0.70059            -3.17204
O               2.00131             3.03562            -1.73220
O              -0.26964             0.44553            -3.33578
O              -0.42311             4.38595             2.79043
O               1.30316             0.76563            -0.92734
O               0.89726             2.81417            -4.30035
O               3.78626             1.09598            -0.81073
O               3.08166            -1.36007            -0.09380
O               1.72307            -1.73893            -2.28231
O               0.67976            -0.78863             1.43522
O               4.43627            -1.07924            -2.50854
O               2.68513             1.29750             1.57546
O               0.98180             3.14692             0.69653
O              -0.81041            -1.21026            -1.01179
O               2.90192            -1.16957             2.53107
O               0.53157            -0.73235             3.91870
O               0.44217             1.71416             2.83939
O              -1.17302             1.23273             0.50195
O               2.69589             1.00119             4.34203
O               0.85325            -3.06424             2.46497
O               1.13503            -3.17600            -0.15418
O               3.37633            -3.71591             1.48561
O              -1.85041            -0.42015             2.78895
O              -1.54053            -2.62643             1.38659
O              -1.35282            -2.80697             4.18348
O              -3.22436            -0.82593             0.54245
O              -1.30895            -3.64828            -1.07441
O              -3.08012            -1.69352            -1.96207
O              -0.68798            -2.15827            -3.32451
O               0.88278            -4.39292            -2.67506
O              -2.54217             0.89015            -2.02324
O              -2.65392            -0.55718            -4.47702
Al              0.89754             1.76530            -2.61180
Al             -2.14258             2.31998            -0.85938
Al             -2.79325             0.69656             1.58469
Al              2.80945            -0.32485            -1.64825
Al              2.43476             2.20527            -0.06763
Al              1.67122             0.27555             2.80043
Al              2.05421            -2.25379             1.22257
Al             -0.51134            -1.77070             2.71228
Al             -2.33909            -2.27202            -0.29113
Al              0.22015            -2.75281            -1.77014
Al             -1.69637            -0.64879            -2.73641
Al             -0.60559             2.75547             1.67097
Al             -0.00068             0.00049            -0.00008
H               0.32003             2.61479            -5.05060
H               1.43774             3.57698            -4.55455
H              -3.56938            -0.80016            -4.67899
H              -2.28424            -0.16644            -5.28133
H               2.80328             0.66388             5.24394
H               3.24979             1.79135             4.26837
H               0.36432             4.94791             2.78125
H              -1.04797             4.78386             3.41481
H              -4.53722             0.31013             3.55448
H              -5.37714             0.83230             2.35545
H              -1.01694            -3.56971             4.67747
H              -2.22253            -2.59379             4.54970
O               3.75158             3.63992             0.33860
H               3.51738             4.54464             0.58981
H               4.71288             3.56474             0.42963
H              -3.56937             3.37839            -2.81216
H              -3.67299             4.42080            -1.66219
H               4.98340            -0.73687            -3.23110
H               4.85863            -1.89188            -2.19594
H               1.55689            -4.97268            -2.29377
H               0.62386            -4.78083            -3.52422
H               3.30264            -4.59507             1.08835
H               4.23192            -3.68391             1.93833
H               4.58900             1.43188            -1.21847
H               0.30723            -0.15804            -3.81935
H               1.91181            -1.89726            -3.21310
H               3.40596            -1.51267             3.27371
H              -1.03632            -2.71821            -4.02317
H               2.65982             3.58827            -2.16125
H               3.56767             0.91392             1.54391
H              -1.55856             0.17459             3.49010
H              -1.59204            -4.51331            -1.37975
H               1.19946            -3.65164             3.14185
H              -2.80101             2.77072             3.01847
H              -3.95676            -0.56912            -0.02753
H              -3.66069            -2.27814            -2.45643
H               2.91527             0.91458            -3.93350
H               3.86314            -1.01645             0.35174
H              -0.53797             3.59770            -2.09477
H              -4.33844             2.36868             0.41062
H               0.17213             1.88305             3.74813
H              -3.46924             0.66186            -1.89814
H               0.70235             3.75821             0.00452
H               0.54389            -3.77882             0.31250
H              -1.55554            -3.57410             1.55677
O              -3.86222            -3.49583             0.07859
H              -4.55532            -3.28253             0.71948
H              -4.10554            -4.34008            -0.32973
H               0.64302            -0.96130             4.84431
H              -1.96541             4.55361             0.46394
101
beta x3lyp/631+G*
O               1.62620            -0.76910             0.21205
O              -1.01088            -1.08464            -0.97073
O              -0.80831             0.28018             1.56595
O               0.22801             1.57708            -0.82196
O               2.66115            -2.84932             1.22729
O               3.57782            -1.59840            -1.11397
O               0.35597            -3.32386            -0.01103
Al              2.03102            -2.55469            -0.54771
Al             -2.93094            -0.50329            -1.44460
Al             -2.62172             1.12006             1.67455
O               0.59944            -1.92160             2.58989
O               1.73456             0.52338             2.72002
O               2.74451             1.84266             0.31989
Al             -1.41520             2.70185            -1.25923
Al              2.26154            -1.17667             2.08342
Al              3.28143             0.13873            -0.38472
O               2.58631             0.66852            -2.07079
O               1.25431            -2.20505            -2.25159
O              -1.76585            -2.52294             1.48168
Al             -1.47399            -2.91603            -0.38376
Al             -1.15463            -1.25197             2.81502
Al              0.07820             1.39939             2.96902
O               0.66902             2.81252             1.78711
O               0.22953             0.09611            -3.33994
O              -1.17092            -3.29828            -2.23014
Al              1.30401             3.03168            -0.01997
Al              1.09137             1.69151            -2.60647
Al             -0.47788            -1.62317            -2.79938
O              -3.21156            -2.27361            -0.79364
O              -2.85474            -0.41218             2.78756
O              -1.67528             2.16005             2.96095
O              -0.28274             4.00424            -0.44726
O              -0.50482             2.67109            -2.95119
O              -2.25739            -1.00948            -3.15847
O              -3.41670             0.10725             0.27435
O              -2.28138             2.47420             0.39840
O              -2.46469             1.26901            -1.89275
O               1.92627             3.21652            -1.81672
O              -0.48614            -0.01758             4.08572
O               3.83147            -0.34825             1.36986
H               1.73370             4.06314            -2.24935
H               3.50982            -3.27700             1.42216
H               0.17048            -0.36661             4.70917
H               0.47955            -4.24120             0.28510
H              -0.58340             3.35944            -3.63048
H              -0.00302             3.50518             1.91621
H              -2.72600            -2.59163             1.62688
H              -0.46148             0.44757            -3.92911
H              -2.04103             2.47429             3.80273
H               2.41207             1.14724             2.40433
H               4.45324            -1.99903            -1.23341
H              -2.77277            -1.56055            -3.76965
H              -2.43532             1.30726            -2.86269
H              -0.32979             4.96788            -0.54627
H              -3.45720            -0.43145             3.54791
H              -3.87093            -2.85518            -1.20555
H               2.93066             0.10776            -2.78250
H               0.58532            -2.82386             2.22919
H               1.94631            -1.98607            -2.89415
H              -3.82689            -0.65257             0.72136
H              -0.58893            -4.05369            -2.40718
H               3.54043             2.34329             0.56857
H              -2.26726             3.32060             0.87392
H               4.71331            -0.66818             1.61486
Al              0.01886             0.00046             0.01043
O              -4.37976             1.89846             2.21771
H              -4.64103             2.36085             3.03865
H              -5.16729             1.88941             1.64095
O              -2.06457            -4.81299            -0.11565
H              -2.35193            -5.40428            -0.84119
H              -2.33602            -5.24516             0.71755
O               2.76565            -4.33125            -1.14411
H               3.25011            -4.99320            -0.61098
H               2.81692            -4.63709            -2.07085
O              -4.79481            -0.40837            -2.16261
H              -5.08642            -0.36903            -3.09489
H              -5.59727            -0.29193            -1.61778
O              -2.72645             4.06973            -1.88690
H              -3.68976             3.90812            -1.86834
H              -2.60156             4.97411            -2.23768
O               3.21735            -1.71247             3.73942
H               3.13155            -2.56630             4.20790
H               3.75954            -1.12830             4.30569
O               5.10809             0.81968            -0.84192
H               5.95775             0.68078            -0.37714
H               5.31897             1.29220            -1.67049
O              -1.68711            -2.48203             4.29514
H              -1.81536            -3.44965             4.27928
H              -1.83311            -2.19458             5.21884
O               0.61299             2.45663             4.57266
H               1.19484             3.23913             4.61438
H               0.34391             2.25505             5.49115
O               2.37676             4.63484             0.50815
H               2.35350             5.11518             1.35876
H               2.96554             5.14124            -0.08703
O               1.91761             2.14331            -4.37237
H               1.63753             1.91438            -5.28005
H               2.69258             2.73400            -4.45747
O              -0.27180            -2.33768            -4.66180
H              -0.64933            -3.18514            -4.97273
H               0.10787            -1.89822            -5.44680
101
beta x3lyp/6311++G(2d,2p)
O               1.61493            -0.76338             0.21775
O              -0.99984            -1.08070            -0.96790
O              -0.78951             0.27745             1.56305
O               0.22482             1.56018            -0.82220
O               2.64391            -2.83924             1.22794
O               3.55801            -1.59409            -1.09505
O               0.35119            -3.31401            -0.01636
Al              2.01785            -2.54967            -0.54286
Al             -2.92530            -0.50230            -1.44364
Al             -2.61203             1.11302             1.67128
O               0.60279            -1.91126             2.60585
O               1.73214             0.51408             2.73948
O               2.74019             1.84292             0.29938
Al             -1.42440             2.69334            -1.25583
Al              2.25484            -1.17235             2.08093
Al              3.26949             0.14089            -0.38492
O               2.57444             0.66270            -2.06704
O               1.25041            -2.19813            -2.24378
O              -1.76789            -2.50085             1.47179
Al             -1.46498            -2.90137            -0.38311
Al             -1.14841            -1.24616             2.81433
Al              0.08104             1.39592             2.96535
O               0.67946             2.80120             1.78280
O               0.24138             0.08760            -3.34481
O              -1.17011            -3.28929            -2.22024
Al              1.30268             3.01854            -0.02791
Al              1.08462             1.67989            -2.60520
Al             -0.47448            -1.62886            -2.80079
O              -3.21058            -2.26893            -0.81249
O              -2.83545            -0.40502             2.78928
O              -1.66695             2.15098             2.94409
O              -0.28205             3.97708            -0.44790
O              -0.51528             2.65329            -2.93561
O              -2.22818            -0.99526            -3.14170
O              -3.37526             0.09963             0.27836
O              -2.28155             2.46729             0.39492
O              -2.48900             1.27041            -1.89660
O               1.90728             3.20300            -1.82445
O              -0.48796            -0.01218             4.07968
O               3.81115            -0.34029             1.36581
H               1.69907             4.04013            -2.24888
H               3.48914            -3.25879             1.41101
H               0.16459            -0.35221             4.69911
H               0.47293            -4.20301             0.33342
H              -0.61198             3.30640            -3.63414
H               0.02361             3.49689             1.91429
H              -2.72427            -2.53436             1.59777
H              -0.43605             0.42587            -3.94325
H              -2.03542             2.48895             3.76502
H               2.42949             1.13262             2.49464
H               4.42100            -1.98931            -1.24422
H              -2.78096            -1.44699            -3.78676
H              -2.37893             1.27986            -2.85358
H              -0.34638             4.93252            -0.52522
H              -3.42152            -0.41832             3.55111
H              -3.78482            -2.88095            -1.28314
H               2.92702             0.11652            -2.77475
H               0.60726            -2.83694             2.34281
H               1.94041            -1.97369            -2.87394
H              -3.86012            -0.61593             0.70356
H              -0.60823            -4.04781            -2.40219
H               3.51904             2.32571             0.59826
H              -2.22276             3.29675             0.88065
H               4.68784            -0.64652             1.61099
Al              0.01928            -0.00284             0.01049
O              -4.36667             1.87677             2.19143
H              -4.64124             2.31399             3.01114
H              -5.13939             1.85775             1.60949
O              -2.06432            -4.78095            -0.10411
H              -2.30753            -5.38835            -0.81998
H              -2.37422            -5.18187             0.72074
O               2.75789            -4.30858            -1.13809
H               3.23740            -4.96284            -0.60761
H               2.80217            -4.61118            -2.05679
O              -4.77112            -0.41249            -2.16943
H              -5.09902             0.24877            -2.79596
H              -5.53970            -0.92746            -1.88216
O              -2.70859             4.07304            -1.86360
H              -3.66453             3.97787            -1.74670
H              -2.56137             4.92851            -2.29402
O               3.22079            -1.71016             3.72054
H               3.16743            -2.56905             4.16509
H               3.75301            -1.12876             4.28339
O               5.08630             0.80340            -0.84927
H               5.93106             0.64140            -0.40247
H               5.28692             1.29207            -1.66037
O              -1.66666            -2.47697             4.27794
H              -1.91770            -3.40989             4.23162
H              -1.74699            -2.20689             5.20530
O               0.61242             2.44788             4.55613
H               1.16004             3.24420             4.59267
H               0.34579             2.24194             5.46476
O               2.36306             4.61727             0.48670
H               2.33530             5.10378             1.32326
H               2.94217             5.11173            -0.11325
O               1.89583             2.13666            -4.36023
H               1.64710             1.85783            -5.25319
H               2.63282             2.75937            -4.45101
O              -0.26770            -2.34949            -4.64264
H              -0.68883            -3.16613            -4.95185
H               0.13702            -1.93133            -5.41559
101
delta x3lyp/631+G*
O               1.60600            -0.44684            -0.83089
O              -1.39409            -0.92556            -0.77708
O              -0.28759             1.81136            -0.34244
O               0.07852            -0.41026             1.70201
O               2.56371             2.26086            -0.49791
O              -3.89606            -1.27059            -0.49471
O              -2.55426            -1.33379            -2.97030
Al             -0.46100             2.90975             1.34527
Al             -1.45304             0.01137             2.95354
Al              1.44267             0.47487             2.93080
O               0.20489            -1.44169            -3.22840
O               2.80896            -0.53287            -3.05121
O               1.58661             1.90615            -2.60559
Al              0.38114            -2.17998             2.46818
Al              2.99998            -1.26666             0.35425
Al              1.78165            -1.90121            -2.28364
O              -2.16844             1.33441            -2.54965
O              -3.13136             1.36529            -0.40300
O              -2.23297            -3.32299            -1.07120
Al              2.87814             0.83286            -1.74813
Al             -3.03132            -0.08779            -1.66230
Al             -1.14416            -2.34515            -2.26579
O              -2.69303            -0.92121             1.82273
O              -0.95131            -2.94347             1.31209
O              -0.58427             3.56564            -2.12152
Al             -2.44994            -2.14586             0.40397
Al             -1.94085             2.63959            -1.22337
Al              1.01063             3.09340            -1.25638
O              -1.94452             3.63961             0.36498
O               0.73402             4.04038             0.34007
O              -1.69327             1.66812             2.09069
O               1.09725             2.14285             2.10726
O              -0.08862             0.81637             3.96493
O              -0.99342            -1.67606             3.68700
O               1.60486            -1.28859             3.60507
O               2.84003             0.01418             1.72731
O               1.78023            -2.46270             1.20952
O               3.10040            -2.51237            -1.07047
O               4.08972             0.00439            -0.58296
O               0.46379            -2.99346            -1.53650
H               0.13458            -1.07143            -4.11890
H               3.53134            -0.65916            -3.68588
H               1.13511             1.69478            -3.43380
H               3.32164             2.84978            -0.34653
H              -4.61591            -1.83960            -0.80916
H              -3.14400            -1.65977            -3.66761
H              -1.71176             1.26795            -3.39893
H              -4.03169             1.69164            -0.23546
H              -2.10395            -4.28150            -1.00442
H              -3.56200            -0.50060             1.71377
H              -1.01959            -3.91143             1.33710
H              -0.71913             4.41641            -2.56796
H              -2.07161             4.60095             0.36614
H               0.67847             5.00486             0.41947
H              -2.43812             1.64979             1.45808
H               1.81768             2.44273             1.52402
H              -0.09664             0.70174             4.92744
H              -1.71514            -2.30107             3.84858
H               1.40988            -1.40863             4.54875
H               3.46636             0.72691             1.52199
H               2.14019            -3.36375             1.16466
H               3.93342            -2.84689            -1.43692
H               5.02450            -0.18128            -0.75962
H               0.53105            -3.25027            -0.60452
Al              0.00374             0.02302            -0.08404
O               4.60319            -2.08912             1.24572
H               4.92334            -1.78685             2.11688
H               5.19444            -2.81423             0.96278
O               2.37639            -3.28985            -3.62333
H               2.45920            -4.23720            -3.39607
H               2.71276            -3.18668            -4.53536
O               4.38621             1.77970            -2.70752
H               5.33957             1.80433            -2.49143
H               4.28917             2.21978            -3.57407
O              -4.80160             0.34953            -2.53528
H              -4.90371             0.76414            -3.41386
H              -5.69735             0.07801            -2.25234
O              -1.38157            -3.77275            -3.64939
H              -0.76784            -3.97477            -4.38043
H              -2.14236            -4.37900            -3.74620
O              -3.73269            -3.49259             1.22467
H              -4.23085            -3.35388             2.05302
H              -4.18075            -4.22661             0.75875
O              -3.39850             3.80313            -1.98851
H              -3.92917             4.48762            -1.53425
H              -3.62712             3.86013            -2.93676
O               2.01478             4.64610            -2.06894
H               2.18274             4.75632            -3.02509
H               2.30249             5.47768            -1.64214
O              -0.67261             4.28759             2.74666
H              -1.51568             4.57072             3.15080
H               0.04919             4.65166             3.29431
O              -2.87212             0.40586             4.28992
H              -3.19584            -0.18199             5.00131
H              -3.13217             1.31435             4.53667
O               2.71746             1.24218             4.23844
H               3.42725             0.74862             4.69466
H               2.62675             2.10262             4.69191
O               0.75533            -3.96086             3.32655
H               0.12240            -4.53148             3.80804
H               1.62502            -4.13374             3.74172
101
delta x3lyp/6311++G(2d,2p)
O               1.59367            -0.44891            -0.82250
O              -1.38004            -0.92383            -0.76975
O              -0.28523             1.79524            -0.32907
O               0.07839            -0.40323             1.69840
O               2.56179             2.25688            -0.51110
O              -3.87277            -1.26547            -0.50131
O              -2.53613            -1.32887            -2.96005
Al             -0.45630             2.89850             1.34477
Al             -1.45006             0.01400             2.95419
Al              1.43986             0.47703             2.93178
O               0.20563            -1.45556            -3.22862
O               2.78488            -0.53234            -3.04090
O               1.57783             1.89949            -2.59802
Al              0.38054            -2.16767             2.46679
Al              2.98693            -1.26048             0.35488
Al              1.77774            -1.90769            -2.28846
O              -2.15841             1.32997            -2.54289
O              -3.13221             1.36024            -0.41755
O              -2.20879            -3.31094            -1.06725
Al              2.86615             0.82912            -1.74918
Al             -3.02129            -0.08731            -1.66610
Al             -1.13888            -2.35100            -2.27528
O              -2.67947            -0.90847             1.81240
O              -0.94539            -2.92755             1.31385
O              -0.58120             3.54129            -2.10807
Al             -2.43224            -2.13216             0.40002
Al             -1.93777             2.62680            -1.21786
Al              1.01158             3.08296            -1.25253
O              -1.93575             3.61944             0.36437
O               0.73191             4.02062             0.33660
O              -1.68877             1.67017             2.10186
O               1.09817             2.14334             2.11564
O              -0.08748             0.81019             3.95512
O              -0.99419            -1.66855             3.67622
O               1.59466            -1.27710             3.60425
O               2.82872             0.01697             1.72702
O               1.78386            -2.44708             1.22841
O               3.07583            -2.50243            -1.06363
O               4.06552             0.00141            -0.58961
O               0.46570            -3.01144            -1.57082
H               0.13321            -1.03063            -4.08371
H               3.48392            -0.64473            -3.69038
H               1.13267             1.70019            -3.42211
H               3.31499             2.83161            -0.34112
H              -4.59699            -1.82206            -0.80010
H              -3.11587            -1.64295            -3.65888
H              -1.70673             1.27329            -3.38531
H              -4.02267             1.67969            -0.23681
H              -2.10658            -4.26338            -0.99645
H              -3.54303            -0.49484             1.70987
H              -1.00888            -3.88732             1.33547
H              -0.71639             4.37645            -2.56417
H              -2.06781             4.57102             0.36739
H               0.68223             4.97629             0.41582
H              -2.43724             1.66440             1.48820
H               1.81631             2.44323             1.54428
H              -0.09753             0.74267             4.91294
H              -1.70658            -2.29132             3.83576
H               1.39482            -1.39267             4.53860
H               3.46544             0.71603             1.54863
H               2.12195            -3.34646             1.16892
H               3.89020            -2.88188            -1.40336
H               4.99887            -0.16124            -0.74450
H               0.53656            -3.33405            -0.67086
Al              0.00490             0.01800            -0.08066
O               4.58619            -2.07005             1.24044
H               4.89139            -1.78045             2.11135
H               5.19076            -2.76555             0.94287
O               2.39494            -3.27133            -3.62013
H               2.42973            -4.21776            -3.41710
H               2.75833            -3.15729            -4.51059
O               4.36774             1.75553            -2.71390
H               5.31533             1.75164            -2.51213
H               4.26613             2.21413            -3.56000
O              -4.77812             0.32582            -2.54998
H              -4.87928             0.73768            -3.42005
H              -5.66353             0.05380            -2.26586
O              -1.39460            -3.75668            -3.65614
H              -0.83840            -3.89729            -4.43450
H              -2.12103            -4.39524            -3.70813
O              -3.70826            -3.46872             1.22310
H              -4.20343            -3.32065             2.04121
H              -4.15401            -4.19449             0.76101
O              -3.37503             3.79674            -1.98107
H              -3.89200             4.47825            -1.52594
H              -3.60917             3.84875            -2.91902
O               1.99349             4.63571            -2.06294
H               2.15152             4.75454            -3.01064
H               2.28396             5.45210            -1.62935
O              -0.66730             4.26296             2.74064
H              -1.50441             4.56498             3.12094
H               0.04884             4.63449             3.27450
O              -2.85364             0.39068             4.29066
H              -3.13397            -0.18917             5.01468
H              -3.14795             1.28521             4.51350
O               2.70271             1.23090             4.23842
H               3.38218             0.72853             4.71166
H               2.63256             2.09734             4.66378
O               0.74864            -3.93322             3.33182
H               0.11703            -4.49794             3.80315
H               1.60976            -4.10288             3.74454
101
epsilon x3lyp/631+G*
O              -1.10133            -1.17744            -0.94934
O               0.42369             1.47741            -1.05928
O              -0.87821             0.56639             1.54699
O               1.58072            -0.88897             0.48333
O               1.74669             3.64560            -0.98024
O               1.54722             2.09969            -3.31694
O              -0.70555             3.41598            -2.32291
Al             -0.26438             1.71059            -2.98803
Al             -0.06570             3.41189            -0.56529
Al              2.33432             1.98265            -1.61196
O              -0.56912             2.10415             3.58652
O              -3.03532             1.81334             2.30382
O              -1.90637            -0.35841             3.67402
Al             -2.78683            -0.03516             2.05302
Al             -0.15920             0.28197             3.42851
Al             -1.34411             2.53963             1.92577
O               3.83115            -0.48087             1.67769
O               2.41699            -2.88964             1.85596
O               3.57320            -2.11994            -0.58024
Al              1.94999            -2.85022             0.04187
Al              3.46597            -0.30228            -0.16129
Al              2.22159            -1.09818             2.40861
O              -2.35695            -3.41575            -0.70130
O              -1.12215            -2.59350            -3.08162
O              -3.39244            -1.24509            -2.13292
Al             -1.71713            -0.82920            -2.88704
Al             -3.02039            -1.68798            -0.35791
Al             -0.62128            -3.11388            -1.34087
O               3.18137             1.53486            -0.00336
O               2.86719             0.19310            -1.87361
O               1.63830             0.63417             2.91214
O               0.55739            -1.43125             3.18873
O               0.24265             3.28074             1.27713
O              -1.75585             2.92515             0.13298
O              -1.96671             1.01202            -2.67324
O              -0.08314            -0.09588            -3.45853
O               1.20037            -2.86034            -1.66963
O               0.16323            -3.39259             0.36724
O              -2.64908            -1.80690             1.46834
O              -3.41985             0.03426             0.28134
H               2.10842             4.49030            -1.28997
H               1.76392             2.85335            -3.88798
H              -0.64343             4.18429            -2.91094
H              -0.92439             2.50334             4.39545
H              -3.49978             2.11312             3.10101
H              -2.35357            -0.36449             4.53432
H               4.69316            -0.83446             1.94641
H               3.14326            -3.42440             2.21147
H               4.39199            -2.63395            -0.50569
H              -2.95207            -4.07146            -1.09648
H              -1.52587            -3.23253            -3.68885
H              -4.03875            -1.73445            -2.66507
H               3.17678             2.01935             0.83102
H               3.21951            -0.14474            -2.70798
H               0.08537            -2.27221             3.14438
H               2.19676             1.19152             3.47461
H               1.08921             3.26381             1.74008
H              -2.58407             3.34046            -0.14515
H              -2.60547             1.40319            -2.06356
H               0.50579            -0.44722            -4.13887
H               1.57546            -2.41475            -2.43995
H              -0.02785            -4.19798             0.87035
H              -2.18954            -2.54357             1.88912
H              -4.15870             0.58791            -0.00495
Al              0.00326            -0.00323            -0.00423
O              -0.72784             2.37151            -4.85328
H              -0.22151             2.26079            -5.68134
H              -1.59953             2.73371            -5.10372
O              -0.33632             5.42127            -0.46143
H              -0.93165             5.99356            -0.98355
H               0.12616             6.00438             0.17045
O               4.01675             2.83604            -2.36846
H               4.67732             3.32426            -1.84068
H               4.36173             2.79858            -3.28170
O              -4.58799            -0.35746             2.93557
H              -5.37620             0.21979             2.93655
H              -4.85038            -1.18793             3.37709
O               0.20588             0.20506             5.42828
H               0.18936            -0.61974             5.95015
H               0.37690             0.92990             6.06082
O              -1.98740             4.30926             2.70468
H              -1.40149             4.98858             3.09040
H              -2.88456             4.69570             2.68137
O               2.70269            -4.72802            -0.18103
H               2.82825            -5.43315             0.48359
H               3.00501            -5.09331            -1.03459
O               5.45446            -0.10297            -0.52430
H               6.00855            -0.56959            -1.18000
H               6.01911             0.58569            -0.12337
O               3.20979            -1.50727             4.14481
H               4.03197            -1.11463             4.49796
H               2.91357            -2.16680             4.80096
O              -2.58251            -0.88079            -4.72096
H              -3.35083            -0.33370            -4.97439
H              -2.27526            -1.32637            -5.53418
O              -4.89166            -2.45720            -0.16947
H              -5.14092            -3.16075             0.46036
H              -5.72023            -2.15115            -0.58708
O              -0.52559            -5.06011            -1.93457
H               0.07319            -5.38458            -2.63413
H              -1.03397            -5.83363            -1.62174
101
epsilon x3lyp/6311++G(2d,2p)
O              -1.09383            -1.16805            -0.94217
O               0.41446             1.46603            -1.05359
O              -0.87081             0.56246             1.53775
O               1.56888            -0.88136             0.47805
O               1.73123             3.62531            -0.97170
O               1.54271             2.09054            -3.29910
O              -0.71079             3.39438            -2.31010
Al             -0.26231             1.70553            -2.98588
Al             -0.07296             3.39927            -0.55966
Al              2.32964             1.97889            -1.60483
O              -0.56207             2.09050             3.57264
O              -3.01822             1.80052             2.29885
O              -1.89065            -0.36508             3.65772
Al             -2.78209            -0.04212             2.05552
Al             -0.15315             0.27601             3.42123
Al             -1.33804             2.53311             1.92626
O               3.81104            -0.47433             1.66775
O               2.40597            -2.87493             1.84307
O               3.55254            -2.10526            -0.58042
Al              1.94161            -2.84130             0.03942
Al              3.45861            -0.29673            -0.16385
Al              2.21723            -1.09473             2.40397
O              -2.35026            -3.39602            -0.69410
O              -1.12060            -2.58138            -3.06194
O              -3.37423            -1.22567            -2.11829
Al             -1.71016            -0.82565            -2.88228
Al             -3.01974            -1.68084            -0.35149
Al             -0.62177            -3.10376            -1.33173
O               3.18233             1.53501            -0.00877
O               2.86938             0.20316            -1.86606
O               1.63598             0.62437             2.91425
O               0.56429            -1.42898             3.18857
O               0.23751             3.27666             1.27529
O              -1.75115             2.92622             0.14681
O              -1.96537             1.01160            -2.71012
O              -0.08090            -0.09487            -3.43970
O               1.19373            -2.86510            -1.66457
O               0.16383            -3.38356             0.36372
O              -2.65069            -1.80448             1.46810
O              -3.42259             0.02102             0.30023
H               2.09995             4.46621            -1.25427
H               1.76303             2.83314            -3.86835
H              -0.67560             4.16026            -2.88883
H              -0.90261             2.48867             4.37768
H              -3.49225             2.10599             3.07739
H              -2.32869            -0.39509             4.51215
H               4.67170            -0.79944             1.94477
H               3.11446            -3.41535             2.20160
H               4.36340            -2.61832            -0.53502
H              -2.93729            -4.05317            -1.07722
H              -1.50622            -3.21651            -3.67065
H              -4.04101            -1.67283            -2.64619
H               3.18845             2.02297             0.81329
H               3.19234            -0.14672            -2.69683
H               0.09195            -2.25927             3.13782
H               2.19073             1.19698             3.44843
H               1.07752             3.27463             1.73188
H              -2.58193             3.30434            -0.14409
H              -2.65148             1.42849            -2.19047
H               0.51521            -0.45239            -4.09741
H               1.56770            -2.44036            -2.43605
H              -0.03351            -4.16805             0.87980
H              -2.22653            -2.54618             1.89672
H              -4.10160             0.61575            -0.01768
Al              0.00100            -0.00247            -0.00126
O              -0.69987             2.36089            -4.84964
H              -0.16723             2.27764            -5.65358
H              -1.56050             2.71337            -5.11669
O              -0.33824             5.39872            -0.45940
H              -0.90612             5.96838            -0.99795
H               0.10300             5.97102             0.18361
O               3.99721             2.84092            -2.35922
H               4.65318             3.32225            -1.83588
H               4.32791             2.81519            -3.26859
O              -4.56585            -0.36046             2.94825
H              -5.34265             0.21704             2.95144
H              -4.82635            -1.18334             3.38531
O               0.20118             0.20523             5.41320
H               0.20059            -0.61135             5.93165
H               0.36008             0.93041             6.03451
O              -1.97905             4.29251             2.70591
H              -1.40353             4.96072             3.10399
H              -2.87154             4.66705             2.68617
O               2.69128            -4.70936            -0.18315
H               2.84623            -5.39382             0.48368
H               2.97315            -5.07624            -1.03271
O               5.43425            -0.09853            -0.52846
H               5.98711            -0.58909            -1.15368
H               5.99262             0.59078            -0.14202
O               3.20342            -1.51117             4.12648
H               4.02533            -1.13018             4.46795
H               2.90778            -2.16558             4.77469
O              -2.55479            -0.89265            -4.71436
H              -3.29164            -0.32949            -4.99008
H              -2.27870            -1.39640            -5.49339
O              -4.88014            -2.44763            -0.16830
H              -5.12594            -3.15289             0.44694
H              -5.69861            -2.14080            -0.58432
O              -0.53538            -5.04185            -1.92363
H               0.06346            -5.36814            -2.60962
H              -1.05381            -5.80057            -1.61912
101
gamma x3lyp/6-31+G*
O               1.07487            -0.22474            -1.37784
O              -0.74094             1.68756            -0.01629
O               0.95274            -0.23759             1.48382
O              -1.40057            -1.18054            -0.05275
O               3.30184             1.01684             0.11897
O               2.50528            -2.35533             0.08773
O               0.38687            -2.94453            -1.47872
Al             -2.73072             2.15333            -0.06278
Al             -3.40776            -0.73143            -0.14522
Al             -1.57339            -2.47619             1.43718
O              -1.09598            -1.17451            -2.88035
O              -2.09876             3.23985            -1.45698
O               0.07179             4.08039             0.01349
Al              0.22845            -0.06867             3.30478
Al              2.67696             0.94322            -1.68165
Al              0.43101            -0.05429            -3.27065
O               1.54141             2.49353             1.49773
O               3.31784            -0.78706             2.07705
O               0.25831            -2.93970             1.49508
Al              2.00354            -1.96559            -1.71650
Al              2.56385             0.94978             1.88501
Al             -0.21772             2.91954            -1.47283
O              -1.70850            -3.68409            -0.07016
O              -3.28662            -1.95349            -1.56256
O              -2.16687             3.20217             1.40864
Al             -1.45661            -2.49641            -1.53945
Al              1.86207            -1.99015             1.86120
Al             -0.29045             2.91853             1.50926
O              -0.63159             1.58997             2.86128
O               1.82370             0.89407             3.59704
O               1.21648            -1.65983             3.60381
O              -1.30679            -1.13495             2.80366
O              -3.39370            -1.96375             1.28871
O              -3.32842             0.73644             1.01881
O              -3.15384             0.76061            -1.31749
O               2.04620             0.89976            -3.44775
O               1.45921            -1.62529            -3.50049
O               3.47393            -0.77509            -1.84766
O              -0.49698             1.57582            -2.83254
O               1.64733             2.53109            -1.39999
H               4.04975             0.39266             0.15502
H               3.44992            -2.12097             0.14285
H               0.51859            -3.90412            -1.55272
H              -1.95808            -0.84371            -3.18106
H              -2.46908             4.08362            -1.75817
H              -0.22390             5.00286             0.05861
H               1.90061             2.95317             0.71856
H               3.95919            -0.94330             2.78943
H               0.38777            -3.59315             0.78804
H              -2.34664            -4.41356            -0.04144
H              -3.97590            -2.59025            -1.80739
H              -2.60249             4.04991             1.59134
H              -1.50519             1.76854             3.24171
H               1.76819             1.70711             4.12098
H               0.74548            -2.40407             4.00841
H              -1.93200            -1.27376             3.53469
H              -4.15292            -2.55155             1.42493
H              -3.14518             0.61116             1.95919
H              -3.84604             0.94141            -1.97359
H               2.05157             1.68528            -4.01342
H               0.99848            -2.35729            -3.93783
H               4.12919            -0.92072            -2.54989
H              -1.46660             1.49665            -2.86736
H               2.16841             3.33212            -1.57922
Al             -0.05384             0.01990             0.01202
O               0.05501             0.05300            -5.21658
H              -0.58466             0.58998            -5.72239
H               0.67713            -0.33513            -5.86557
O               4.29570             1.95359            -2.30067
H               4.61633             1.97149            -3.22552
H               5.03340             2.27508            -1.74662
O              -1.84978            -3.94182            -2.89435
H              -2.02332            -3.78184            -3.84282
H              -2.00418            -4.89594            -2.74309
O               2.89072            -3.54340             2.58352
H               3.33776            -4.26463             2.10109
H               3.10375            -3.66196             3.53090
O               4.17470             1.86599             2.62361
H               4.43013             1.85633             3.56787
H               4.86192             2.37268             2.15086
O               0.06691             4.38819            -2.81556
H              -0.16892             4.31856            -3.76126
H               0.31539             5.32125            -2.65705
O              -2.03174            -3.91738             2.75784
H              -1.43541            -4.66859             2.94582
H              -2.87200            -4.10614             3.22154
O              -0.30689            -0.03673             5.23022
H               0.28524            -0.47511             5.87666
H              -0.83574             0.60608             5.74256
O              -0.04133             4.42617             2.79463
H              -0.65333             4.79972             3.45901
H               0.79605             4.92469             2.87008
O              -4.54018             3.01561            -0.08581
H              -4.92299             3.66574            -0.70824
H              -5.18778             2.90943             0.63834
O              -5.41523            -0.72423            -0.22587
H              -5.98722            -0.43624             0.51266
H              -6.01285            -1.04650            -0.92995
O               3.02262            -3.55879            -2.37918
H               3.57224            -4.17720            -1.85954
H               3.26908            -3.68761            -3.31782
101
gamma x3lyp/6311++G(2d,2p)
O               1.06891            -0.21127            -1.38730
O              -0.73189             1.67046            -0.03529
O               0.92993            -0.24851             1.47111
O              -1.37835            -1.18257            -0.05961
O               3.28211             1.02049             0.12219
O               2.48671            -2.35099             0.08147
O               0.38759            -2.92409            -1.50353
Al             -2.76127             2.14127            -0.06151
Al             -3.44579            -0.73503            -0.14074
Al             -1.56889            -2.47506             1.40491
O              -1.07221            -1.15641            -2.89382
O              -2.11380             3.19036            -1.46528
O               0.05127             4.05358             0.00605
Al              0.21391            -0.08210             3.28465
Al              2.67130             0.94913            -1.68046
Al              0.45076            -0.04854            -3.28353
O               1.52309             2.48366             1.50127
O               3.29301            -0.78454             2.06513
O               0.25174            -2.95762             1.51710
Al              1.99874            -1.96296            -1.72494
Al              2.54647             0.94611             1.88209
Al             -0.22517             2.90170            -1.47485
O              -1.69720            -3.66811            -0.09631
O              -3.24860            -1.92271            -1.55847
O              -2.16745             3.18843             1.38545
Al             -1.44651            -2.47800            -1.55325
Al              1.84925            -1.99573             1.85073
Al             -0.30713             2.89136             1.49033
O              -0.65549             1.55677             2.82776
O               1.79831             0.88752             3.58226
O               1.22355            -1.65043             3.58759
O              -1.32011            -1.16079             2.81458
O              -3.39751            -2.02081             1.21921
O              -3.27024             0.71729             1.03370
O              -3.29147             0.77255            -1.25632
O               2.06135             0.89379            -3.44235
O               1.46834            -1.61835            -3.50447
O               3.45976            -0.76914            -1.83388
O              -0.47026             1.59309            -2.87275
O               1.63758             2.52522            -1.41205
H               4.02068             0.39803             0.15505
H               3.42165            -2.11178             0.13482
H               0.51221            -3.87709            -1.45479
H              -1.91366            -0.86121            -3.25414
H              -2.49299             4.01692            -1.77534
H              -0.21243             4.97587             0.05303
H               1.89551             2.96473             0.75275
H               3.93006            -0.93935             2.76978
H               0.38246            -3.70122             0.92036
H              -2.40937            -4.31344            -0.08245
H              -3.97088            -2.44251            -1.92082
H              -2.58184             4.03903             1.55480
H              -1.47089             1.77880             3.28605
H               1.73765             1.69325             4.10118
H               0.80539            -2.38211             4.04752
H              -1.79896            -1.44055             3.60353
H              -4.02509            -1.97009             1.94509
H              -2.96536             0.58990             1.93275
H              -3.76856             0.89991            -2.07822
H               2.11290             1.63803            -4.04490
H               1.00725            -2.34987            -3.92379
H               4.12620            -0.91732            -2.51247
H              -1.41907             1.58106            -3.03511
H               2.14798             3.32447            -1.58352
Al             -0.05516             0.01386            -0.00471
O               0.07121             0.05088            -5.21749
H              -0.46232             0.67875            -5.72478
H               0.63844            -0.41584            -5.85124
O               4.28907             1.94545            -2.27697
H               4.61693             1.96040            -3.18960
H               5.01009             2.26616            -1.71633
O              -1.84652            -3.91394            -2.89831
H              -2.01764            -3.77587            -3.84115
H              -2.00113            -4.85439            -2.72257
O               2.87711            -3.54194             2.55376
H               3.35663            -4.22093             2.05913
H               3.08686            -3.67172             3.49103
O               4.13780             1.86286             2.61944
H               4.37422             1.87150             3.55925
H               4.84425             2.32070             2.14351
O               0.04485             4.38413            -2.79004
H              -0.13382             4.31329            -3.73873
H               0.25036             5.31434            -2.61082
O              -2.06906            -3.89144             2.72390
H              -1.43612            -4.54121             3.06257
H              -2.95191            -4.26763             2.86184
O              -0.29537            -0.05203             5.20975
H               0.35439            -0.38134             5.85174
H              -0.93253             0.47722             5.71178
O              -0.06144             4.37526             2.79060
H              -0.69665             4.79971             3.38587
H               0.78167             4.83928             2.89724
O              -4.54492             3.03670            -0.00358
H              -4.97005             3.61702            -0.65286
H              -5.11795             3.02007             0.77762
O              -5.42194            -0.81217            -0.18383
H              -6.03026            -0.09454            -0.40891
H              -5.96657            -1.58974             0.01171
O               3.02718            -3.53399            -2.37498
H               3.57417            -4.14316            -1.85875
H               3.25822            -3.66666            -3.30748
