Treatment of Alzheimer  data from Liu et al.
  ASA basis set: Huzinaga
            3
           30
            1        Phe1Pent3One_Mol1
           59
          212
            1
            1
          0.733167000000
           12.9386460755             -4.76292402150             -1.79205130226
            3
          0.549160553236             0.163751308505              2.87196102381
          0.333414969611             0.362571179541           3.718085084452E-02
            2
            6
           6.24088600000
           12.4357082498             -2.91572865471             -1.14108235258
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26109913608             0.950147513360             0.913961873542             0.115677477018
            3
            6
           6.21735700000
           11.2620515603              1.87046387941             0.512183376390
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24503420530             0.946565326337             0.910516111367             0.115241356993
            4
            6
           6.22008900000
           9.94846085519             -2.27559194472            -0.700721311918
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24689953706             0.946981261351             0.910916205814             0.115291995775
            5
            6
           5.64076200000
           14.3426887955             -1.17409343143            -0.764880879762
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85135156851             0.858781267236             0.826075240876             0.104553923372
            6
            6
           5.65170500000
           13.7443168102              1.23371603480           6.314005610014E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85882313711             0.860447290977             0.827677815379             0.104756756532
            7
            6
           6.12499500000
           9.32379044842             0.133723267249             0.148914206239
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.18197206342             0.932503617049             0.896989931500             0.113529388030
            8
            1
          0.751078000000
           8.50188928581             -3.65609202220             -1.00504156027
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341560174620             0.371428660029           3.808916534787E-02
            9
            1
          0.730041000000
           10.8608985265              3.74418307232              1.16342510027
            3
          0.549160553236             0.163751308505              2.87196102381
          0.331993390087             0.361025286849           3.702232306062E-02
           10
            6
           6.09413000000
           6.71652344663             0.933090993145             0.666846731144
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.16089832087             0.927804556211             0.892469830792             0.112957292125
           11
            1
          0.720627000000
           6.49681934198              2.83112205195              1.35813365789
            3
          0.549160553236             0.163751308505              2.87196102381
          0.327712280157             0.356369805786           3.654491405305E-02
           12
            6
           6.37000300000
           4.61838615048            -0.402429011561             0.381704048102
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.34925654468             0.969805010145             0.932870729629             0.118070715542
           13
            1
          0.768126000000
           4.60687660024             -2.30984321799            -0.295873812462
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349312921814             0.379859363359           3.895371482322E-02
           14
            6
           5.45030100000
           2.14324427839             0.734783222248              1.01136729082
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.72131022462             0.829784415580             0.798182712091             0.101023647711
           15
            8
           8.59952500000
           1.95358854099              2.88966843432              1.79940724992
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.48693097785             0.913060970038              1.07191533830             0.127617713789
           16
            6
           6.52421100000
         -0.145115962654            -0.938092303570             0.636168573973
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.45454537315             0.993282501601             0.955454098816             0.120929026425
           17
            1
          0.766607000000
         -0.136600187375             -1.62433186868             -1.29728181897
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348622141489             0.379108176219           3.887668228844E-02
           18
            1
          0.745026000000
        1.013793197910E-02           -2.57764187981              1.86065900000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338807967557             0.368435780127           3.778225231263E-02
           19
            6
           6.13076600000
          -2.61098535387             0.451847636707              1.25144946228
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.18591233778             0.933382226481             0.897835079764             0.113636355970
           20
            1
          0.803650000000
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            3
          0.549160553236             0.163751308505              2.87196102381
          0.365467813374             0.397426955166           4.075523145641E-02
           21
            1
          0.766271000000
          -2.45116117547              1.21674765534              3.13686593128
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348469342154             0.378942015009           3.885964283374E-02
           22
            7
           7.71114500000
          -4.77317121465             -1.27715788761              1.16959247591
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.60148378107              1.00026661360             0.988491462170             0.120903143202
           23
            6
           6.17640800000
          -5.49059310117             -2.06298696661             -1.40485758072
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21707539488             0.940331020739             0.904519234519             0.114482349857
           24
            1
          0.788995000000
          -4.12126795528             -3.40291509756             -2.12256848136
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358803306680             0.390179655934           4.001203738312E-02
           25
            1
          0.803149000000
          -5.55518082690            -0.458792051032             -2.69482405026
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365239978652             0.397179196932           4.072982441235E-02
           26
            6
           6.18956800000
          -6.96363780179            -0.572740354753              2.75594532944
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22606066791             0.942334573003             0.906446483031             0.114726276056
           27
            1
          0.788124000000
          -6.36412507393             0.804589114110              4.14342745662
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358407210786             0.389748922557           3.996786665383E-02
           28
            1
          0.785953000000
          -7.63650643232             -2.22098934351              3.76980869026
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357419926989             0.388675303544           3.985776946290E-02
           29
            6
           6.18085100000
          -8.10441057129             -3.29690965073             -1.36505451339
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22010894868             0.941007447997             0.905169900563             0.114564702753
           30
            1
          0.805214000000
          -8.05853449895             -4.85758217197          -2.324491462296E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366179057896             0.398200396039           4.083454606102E-02
           31
            1
          0.783716000000
          -8.54168603963             -4.05913266906             -3.21402980076
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356402629038             0.387569045722           3.974432523622E-02
           32
            6
           6.19104200000
          -9.12213372308             0.510655155769              1.14804128730
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22706707311             0.942558983037             0.906662346580             0.114753597273
           33
            1
          0.775000000000
          -10.6864555048              1.07225244282              2.33783241119
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352438941536             0.383258744794           3.930231366729E-02
           34
            1
          0.779862000000
          -8.46363650422              2.17727667404             0.159320056107
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354649984289             0.385663137074           3.954887863380E-02
           35
            7
           7.69879700000
          -10.0239895218             -1.39348957579            -0.700064444509
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.59251402085             0.998664868056             0.986908572395             0.120709538749
           36
            8
           8.70823200000
           16.8196240889             -1.84447459170             -1.24947675318
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.56893257745             0.924603016706              1.08546547051             0.129230935311
           37
            6
           6.30364900000
           18.4794431288             -2.03326867178             0.946883873501
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30395192414             0.959702904755             0.923153355180             0.116840815923
           38
            1
          0.779855000000
           20.3136827387             -2.52224663510             0.209159156366
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354646800969             0.385659675382           3.954852364516E-02
           39
            1
          0.798529000000
           17.8166375354             -3.50207654760              2.20539777702
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363138987801             0.394894480286           4.049553191023E-02
           40
            1
          0.763292000000
           18.5462260483            -0.248365169498              1.92480205071
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347114612339             0.377468817847           3.870856981127E-02
           41
            8
           8.70622000000
           15.6276942482              3.00529517379             0.470009890664
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.56741485349             0.924389391108              1.08521467832             0.129201077053
           42
            6
           6.30224300000
           16.8501031119              3.99560333359             -1.79509022500
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30299194740             0.959488847423             0.922947450057             0.116814755115
           43
            1
          0.779837000000
           18.2604492102              5.30759639814             -1.13325223254
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354638615291             0.385650773889           3.954761081723E-02
           44
            1
          0.798001000000
           15.4846490324              4.96729520541             -2.96641530136
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362898874560             0.394633369812           4.046875562427E-02
           45
            1
          0.767589000000
           17.7146466028              2.47605959324             -2.84146784488
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349068715735             0.379593802139           3.892648212330E-02
           46
            6
           6.14787100000
          -12.5097499124             -2.47369322953            -0.145389227812
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.19759114440             0.935986387687             0.900340063487             0.113953404422
           47
            1
          0.816035000000
          -12.5818307585             -3.34572975035              1.72319992629
            3
          0.549160553236             0.163751308505              2.87196102381
          0.371100015040             0.403551677171           4.138330778514E-02
           48
            1
          0.768398000000
          -12.8515629159             -3.96107740345             -1.51687186779
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349436616514             0.379993874815           3.896750866751E-02
           49
            6
           6.08492000000
          -14.6054272495            -0.526554153050            -0.380709776169
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15460999530             0.926402374117             0.891121049728             0.112786580856
           50
            6
           6.24536900000
          -18.5146511544              2.94342941775            -0.951617501465
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26416000074             0.950830030442             0.914618397484             0.115760571330
           51
            6
           6.24025400000
          -16.6709783754            -0.576277510592              1.22664008969
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26066762449             0.950051294133             0.913869318751             0.115665762629
           52
            6
           6.22003000000
          -14.5039851497              1.28657687012             -2.27289362354
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24685925354             0.946972278860             0.910907565415             0.115290902185
           53
            6
           6.23283700000
          -16.4465245667              3.00845759163             -2.55765791644
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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           54
            6
           6.23178600000
          -18.6217194010              1.14759471316             0.942608667843
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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           55
            1
          0.769117000000
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          0.549160553236             0.163751308505              2.87196102381
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           56
            1
          0.737558000000
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            3
          0.549160553236             0.163751308505              2.87196102381
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           57
            1
          0.763550000000
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            3
          0.549160553236             0.163751308505              2.87196102381
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           58
            1
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          -20.2091041093              1.09018763665              2.20073627938
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          0.549160553236             0.163751308505              2.87196102381
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           59
            1
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          0.549160553236             0.163751308505              2.87196102381
          0.347362911258             0.377738829814           3.873625892515E-02
           1210.45535304
            2        Phe1Pent3One_Mol2
           52
          188
            1
            1
          0.761047000000
           15.2168753001             -4.41194731392            -0.767894351733
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          0.549160553236             0.163751308505              2.87196102381
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           6.27948800000
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          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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           6.19374700000
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          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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            6
           6.19988200000
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          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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           5.60773900000
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            6
           6.25181300000
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            7
            6
           6.14380700000
           11.5061665551             0.737806591245          -8.600908858018E-02
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          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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          0.729401000000
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          0.549160553236             0.163751308505              2.87196102381
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           10
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          0.744199000000
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          0.549160553236             0.163751308505              2.87196102381
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           11
            6
           6.08918600000
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          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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           12
            1
          0.722395000000
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          0.549160553236             0.163751308505              2.87196102381
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           13
            6
           6.37620600000
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            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35349177634             0.970749389682             0.933779143194             0.118185690786
           14
            1
          0.772449000000
           6.86180247842             -1.88734405956             0.160517280411
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          0.549160553236             0.163751308505              2.87196102381
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           15
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           5.44951200000
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          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.72077151790             0.829664293792             0.798067165049             0.101009023260
           16
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            5        Phe1Pent3One_Mol5
           55
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            6
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            6
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            6
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            6
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            6
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            8
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            6
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           1086.08554246
            6        Phe1Pent3One_Mol6
           51
          196
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            7        Phe1Pent3One_Mol7
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            8        Phe1Pent3One_Mol8
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            9        Phe1Pent3One_Mol9
           48
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           51
           35
           35.0187090000
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        2.445201039693E-02
           11603.7710833
           12        Phe1Pent3One_Mol12
           48
          186
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            6
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            6
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            6
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            6
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            6
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            6
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            6
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            1
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           17
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            8
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            8
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            6
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            1
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            1
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            6
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            1
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            1
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            1
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           13        Phe1Pent3One_Mol13
           49
          182
            1
            1
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           15        Phe1Pent3One_Mol15
           59
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            8
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            6
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            8
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            8
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            6
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           16        Phe1Pent3One_Mol16
           53
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           19        Phe1Pent3One_Mol19
           52
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            6
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            6
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            6
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            6
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            6
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            6
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            6
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           20        Phe1Pent3One_Mol20
           56
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           23        Phe1Pent3One_Mol23
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           24        Phe1Pent3One_Mol24
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           26        Phe1Pent3One_Mol26
           59
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            6
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           27        Phe1Pent3One_Mol27
           53
          180
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           30        Phe1Pent3One_Mol30
           54
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