*********************************************************
 
                        4 or 5 Heavy Atoms  HF 3-21G
  Number of molecules in this run:           21
  ASA basis set: Huzinaga
 ASA basis set file used: Huzinaga.txt
 ***** Number of compact QSM elements :           231
 
 *********************************************************
 
 Ethanamide
 Number of atoms:            9
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            3Ethanamide
            9
           32
            1
            6
           6.69070100000
          -2.44501630114            -0.914830524016          -1.239868118367E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.56822000127              1.01862987367             0.979836135650             0.124014989404
            2
            1
          0.770209000000
          -2.77831936800             -1.37937449386             -1.97984815481
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350260186737             0.380889463960           3.905934929983E-02
            3
            1
          0.770623000000
          -2.49370263460             -2.64686738261              1.08139683080
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350448457346             0.381094198309           3.908034434223E-02
            4
            6
           5.18372700000
        9.531513324754E-02           0.376458739253             0.284888287025
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.53930109304             0.789199693599             0.759143628141           9.608258521443E-02
            5
            8
           8.62489800000
          0.343130586856              2.49767956294              1.13006540083
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.50607074426             0.915754967206              1.07507803716             0.127994251360
            6
            7
           7.92969200000
           2.08591960838             -1.05494822586            -0.482381660365
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.76023938428              1.02861587530              1.01650699600             0.124329744470
            7
            1
          0.648752000000
           1.87862724990             -2.79027075104             -1.17281648289
            3
          0.549160553236             0.163751308505              2.87196102381
          0.295026410579             0.320825648003           3.289994141455E-02
            8
            1
          0.639154000000
           3.82383975090            -0.338084262576            -0.347507381218
            3
          0.549160553236             0.163751308505              2.87196102381
          0.290661624824             0.316079173897           3.241320127703E-02
            9
            1
          0.742244000000
          -3.90371053159             0.347730368884             0.645224640034
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337542825447             0.367060004865           3.764116968473E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             8.99999994040
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000000000
  Test of Coefficient coherence:                                     32.0000000000
 ........................................................................
 
 *********************************************************
 
 Ethanoic
 Number of atoms:            8
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            4Ethanoic
            8
           32
            1
            6
           6.68075100000
          -2.66035605775            -0.418944125846           2.047499211365E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.56142642478              1.01711502983             0.978378983470             0.123830561921
            2
            1
          0.744345000000
          -2.98800657622             -1.57538292052             -1.63516837059
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338498276048             0.368099006959           3.774771698926E-02
            3
            1
          0.744342000000
          -3.22268011942             -1.50563577989              1.65998406330
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338496911768             0.368097523377           3.774756485127E-02
            4
            6
           5.17679700000
        9.590605056417E-02           0.195827768854             0.203502135066
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.53456948650             0.788144631503             0.758128747275           9.595413471626E-02
            5
            8
           8.59998100000
           1.05355946623              2.25454874006             0.220661224988
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.48727495505             0.913109386178              1.07197217788             0.127624480869
            6
            8
           8.71375700000
           1.48844588744             -1.95889751866             0.358026729906
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.57310028365             0.925189637695              1.08615415183             0.129312926802
            7
            1
          0.589616000000
           3.27993843893             -1.60195152305             0.477379744646
            3
          0.549160553236             0.163751308505              2.87196102381
          0.268133727681             0.291581274929           2.990099738742E-02
            8
            1
          0.750412000000
          -3.74201253690              1.30316033296          -9.370867718465E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341257304510             0.371099304772           3.805539071445E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             7.99999988079
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000010000
  Test of Coefficient coherence:                                     32.0000009999
 ........................................................................
 
 *********************************************************
 
 1
 Number of atoms:           11
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            51
           11
           34
            1
            6
           6.06404300000
           1.12528609483             0.946676186376          -9.025936033769E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.14035577455             0.923223942459             0.888063666204             0.112399616780
            2
            1
          0.824548000000
           1.01223437140              2.25342945535              1.48854434216
            3
          0.549160553236             0.163751308505              2.87196102381
          0.374971386278             0.407761589035           4.181502468353E-02
            3
            1
          0.758974000000
          0.942082640442              2.00954141927             -1.81522316353
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345150958985             0.375333448479           3.848959253331E-02
            4
            6
           6.23849100000
          -1.02348995733            -0.976109991456           5.332428794572E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25946389832             0.949782885118             0.913611131887             0.115633084674
            5
            1
          0.832802000000
         -0.759696870490             -2.19005579357              1.69945760461
            3
          0.549160553236             0.163751308505              2.87196102381
          0.378724974695             0.411843418299           4.223360700225E-02
            6
            7
           7.80311400000
          -3.44380224857             0.376041298782           3.552533680449E-02
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.66829135140              1.01219655658              1.00028096571             0.122345126354
            7
            1
          0.693965000000
          -4.90709833975            -0.628568406198            -0.623923081773
            3
          0.549160553236             0.163751308505              2.87196102381
          0.315587471049             0.343184715911           3.519281303757E-02
            8
            1
          0.702959000000
          -3.86863646135              1.24024039439              1.66894495496
            3
          0.549160553236             0.163751308505              2.87196102381
          0.319677581810             0.347632495460           3.564892272676E-02
            9
            1
          0.767437000000
         -0.917802496078             -2.16207348703             -1.60681322110
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348999592226             0.379518633972           3.891877379856E-02
           10
            8
           8.68247700000
           3.54972214612            -0.294779679767            -0.191121217307
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.54950465471             0.921868460404              1.08225515604             0.128848728827
           11
            1
          0.631191000000
           3.93264790565             -1.07734884876              1.41368001254
            3
          0.549160553236             0.163751308505              2.87196102381
          0.287040371544             0.312141252110           3.200937634319E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             10.9999999404
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000010000
  Test of Coefficient coherence:                                     34.0000010000
 ........................................................................
 
 *********************************************************
 
 Fluoroethanal
 Number of atoms:            7
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            6Fluoroethanal
            7
           32
            1
            6
           6.10340900000
          0.990022343156              1.02568808660           4.554239632475E-05
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.16723375768             0.929217243252             0.893828716730             0.113129282337
            2
            1
          0.748455000000
          0.996436829052              2.20974579351              1.66195674826
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340367339338             0.370131514625           3.795614603335E-02
            3
            1
          0.748451000000
          0.996301146726              2.20968456639             -1.66191668607
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340365520298             0.370129536516           3.795594318270E-02
            4
            9
           9.40265500000
           3.13218076388            -0.528261939697          -5.499102626765E-05
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.33256988286             0.936877886246              1.01504682081             0.118160410096
            5
            6
           5.71721300000
          -1.29880791606            -0.674010836018           1.109269155296E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.90355013296             0.870420596579             0.837271295281             0.105970975181
            6
            1
          0.770788000000
         -0.826764001715             -2.66544357806           8.239205310204E-05
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350523492733             0.381175795332           3.908871193159E-02
            7
            8
           8.50902900000
          -3.43786095007             0.111288609084          -7.086472457171E-05
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.41866659048             0.903452489855              1.06063517452             0.126274745122
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             6.99999988079
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000000000
  Test of Coefficient coherence:                                     32.0000000000
 ........................................................................
 
 *********************************************************
 
 1-Fluoro-methanolamine
 Number of atoms:            8
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            71-Fluoro-methanolamine
            8
           34
            1
            6
           5.24511100000
       -1.855408564626E-02          -0.126785873971            -0.579311375497
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.58121233920             0.798545138294             0.768133158737           9.722036376851E-02
            2
            1
          0.793660000000
       -2.594499296019E-02          -0.291383653193             -2.60525070306
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360924761728             0.392486626313           4.024861195507E-02
            3
            7
           7.89064200000
           2.26455294944             0.832405022764             0.281122630047
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.73187291709              1.02355042636              1.01150117759             0.123717479010
            4
            1
          0.652636000000
           2.30717949857              1.46159571573              2.05827877532
            3
          0.549160553236             0.163751308505              2.87196102381
          0.296792698126             0.322746392474           3.309690939686E-02
            5
            1
          0.665021000000
           3.87086955055             0.165572121941            -0.438004658057
            3
          0.549160553236             0.163751308505              2.87196102381
          0.302424899792             0.328871114479           3.372498572559E-02
            6
            8
           8.71195700000
          -1.94604246865              1.42632152351             0.347179324786
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.57174247892             0.924998521355              1.08592978506             0.129286214642
            7
            1
          0.604102000000
          -3.54603510175             0.548632052018             0.332664717413
            3
          0.549160553236             0.163751308505              2.87196102381
          0.274721379948             0.298744999029           3.063562102069E-02
            8
            9
           9.43687100000
         -0.552912281382             -2.59738887603             0.301715352090
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.35925290070             0.940287158814              1.01874054796             0.118590392541
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             7.99999988079
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000000000
  Test of Coefficient coherence:                                     34.0000000000
 ........................................................................
 
 *********************************************************
 
 Fluoropropane
 Number of atoms:           11
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            8Fluoropropane
           11
           34
            1
            1
          0.796273000000
          -3.76591492504             -1.45994031576              1.66137357882
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362113049411             0.393778826443           4.038112414296E-02
            2
            6
           6.60457900000
          -3.53712088631            -0.280471052526            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50941835359              1.00551817701             0.967223787904             0.122418681496
            3
            1
          0.796273000000
          -3.76591492504             -1.45994031576             -1.66137357882
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362113049411             0.393778826443           4.038112414296E-02
            4
            1
          0.781453000000
          -5.03897230094              1.10984608864            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355373507329             0.386449930187           3.962956248031E-02
            5
            6
           6.50436100000
         -0.936319354122              1.01725064904            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.44099235875             0.990260426187             0.952547116829             0.120561098231
            6
            1
          0.768741000000
         -0.733485426166              2.20939676112              1.65167777272
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349592599168             0.380163497718           3.898490311084E-02
            7
            1
          0.768741000000
         -0.733485426166              2.20939676112             -1.65167777272
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349592599168             0.380163497718           3.898490311084E-02
            8
            6
           5.96056300000
           1.18158575634            -0.924651807924            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.06970257906             0.907469566449             0.872909283529             0.110481570957
            9
            1
          0.803080000000
           1.08579516804             -2.10524904860             -1.66318601501
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365208600217             0.397145074541           4.072632523861E-02
           10
            1
          0.803080000000
           1.08579516804             -2.10524904860              1.66318601501
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365208600217             0.397145074541           4.072632523861E-02
           11
            9
           9.41285400000
           3.52623341900             0.337702537926            0.00000000000
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.34052347472             0.937894111723              1.01614783563             0.118288577940
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             10.9999999404
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  33.9999980000
  Test of Coefficient coherence:                                     33.9999980000
 ........................................................................
 
 *********************************************************
 
 iso-Butane
 Number of atoms:           14
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
            9iso-Butane
           14
           34
            1
            1
          0.776603000000
           3.75788226678             -1.66094064259            -0.481030506283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353167921695             0.384051472236           3.938360606575E-02
            2
            6
           6.65676800000
           2.75821079375            0.00000000000               0.186056940630
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.54505151574              1.01346372329             0.974866734149             0.123386026813
            3
            1
          0.780801000000
           2.81126220527            0.00000000000                2.23707633357
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355077003858             0.386127498314           3.959649782417E-02
            4
            1
          0.776603000000
           3.75788226678              1.66094064259            -0.481030506283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353167921695             0.384051472236           3.938360606575E-02
            5
            6
           6.26423800000
         0.00000000000              0.00000000000              -0.743704308422
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27704321630             0.953702752910             0.917381714519             0.116110316272
            6
            1
          0.763438000000
         0.00000000000              0.00000000000               -2.79532916957
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347181007288             0.377541018849           3.871597386003E-02
            7
            6
           6.65676800000
          -1.37910539688             -2.38868054586             0.186056940630
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.54505151574              1.01346372329             0.974866734149             0.123386026813
            8
            1
          0.780801000000
          -1.40563110263             -2.43462450896              2.23707633357
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355077003858             0.386127498314           3.959649782417E-02
            9
            1
          0.776603000000
         -0.440524418691             -4.08489179020            -0.481030506283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353167921695             0.384051472236           3.938360606575E-02
           10
            1
          0.776603000000
          -3.31735784809             -2.42395114760            -0.481030506283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353167921695             0.384051472236           3.938360606575E-02
           11
            6
           6.65676800000
          -1.37910539688              2.38868054586             0.186056940630
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.54505151574              1.01346372329             0.974866734149             0.123386026813
           12
            1
          0.780801000000
          -1.40563110263              2.43462450896              2.23707633357
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355077003858             0.386127498314           3.959649782417E-02
           13
            1
          0.776603000000
          -3.31735784809              2.42395114760            -0.481030506283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353167921695             0.384051472236           3.938360606575E-02
           14
            1
          0.776603000000
         -0.440524418691              4.08489179020            -0.481030506283
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353167921695             0.384051472236           3.938360606575E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             14.0000000000
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000010000
  Test of Coefficient coherence:                                     34.0000010000
 ........................................................................
 
 *********************************************************
 
 isoCyanethane
 Number of atoms:            9
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           10isoCyanethane
            9
           30
            1
            1
          0.771540000000
          -2.57730638000             -2.13404866164              1.66247925749
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350865472197             0.381547679946           3.912684785401E-02
            2
            6
           6.58809900000
          -2.84253546962            -0.974138440332            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49816627916              1.00300916931             0.964810333841             0.122113217685
            3
            1
          0.771540000000
          -2.57730638000             -2.13404866164             -1.66247925749
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350865472197             0.381547679946           3.912684785401E-02
            4
            1
          0.790121000000
          -4.75187643602            -0.235342317220            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359315366355             0.390736493800           4.006913984143E-02
            5
            6
           6.15170000000
         -0.940073672744              1.22063713287            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20020547650             0.936569336139             0.900900810794             0.114024376566
            6
            1
          0.742999000000
          -1.18639680974              2.38803803903              1.65832375004
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337886169190             0.367433373062           3.767945774514E-02
            7
            1
          0.742999000000
          -1.18639680974              2.38803803903             -1.65832375004
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337886169190             0.367433373062           3.767945774514E-02
            8
            7
           7.74330900000
           1.60954595385             0.277037042460            0.00000000000
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.62484816138              1.00443883126             0.992614564432             0.121407442978
            9
            6
           5.69769400000
           3.65366482337            -0.516903363697            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.89022311592             0.867448914463             0.834412787401             0.105609182212
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             9.00000000000
  Total Molecular number of electrons from atomic numbers:           30.0000000000
  Total Molecular number of electrons from charges:                  30.0000010000
  Test of Coefficient coherence:                                     30.0000010000
 ........................................................................
 
 *********************************************************
 
 2-Fluoropropane
 Number of atoms:           11
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           112-Fluoropropane
           11
           34
            1
            1
          0.798485000000
          -2.51026343727             -3.13876815970             0.638478318254
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363118978364             0.394872721079           4.049330055306E-02
            2
            6
           6.62245600000
          -2.39947390482             -1.25845754189            -0.160053366164
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.52162425981              1.00823987183             0.969841829063             0.122750039296
            3
            1
          0.778888000000
          -2.40620643160             -1.39870752456             -2.20185354189
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354207048122             0.385181467374           3.949948450024E-02
            4
            1
          0.774114000000
          -4.04575197450            -0.191403920315             0.420184541985
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352036024242             0.382820593506           3.925738224805E-02
            5
            6
           5.84725700000
        2.645616384010E-05         6.266558145246E-02           0.715164343734
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.99234047075             0.890219225047             0.856315908159             0.108381396044
            6
            1
          0.790194000000
        1.475875997080E-04           0.262700825220              2.74664567070
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359348563829             0.390772594301           4.007284186582E-02
            7
            6
           6.62245600000
           2.40008069584             -1.25718556733            -0.160461735950
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.52162425981              1.00823987183             0.969841829063             0.122750039296
            8
            1
          0.778889000000
           2.40653240933             -1.39744934499             -2.20226172271
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354207502882             0.385181961901           3.949953521290E-02
            9
            1
          0.798485000000
           2.51201294559             -3.13743004473             0.638066546961
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363118978364             0.394872721079           4.049330055306E-02
           10
            1
          0.774114000000
           4.04588973552            -0.189248309880             0.419480619054
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352036024242             0.382820593506           3.925738224805E-02
           11
            9
           9.41466100000
       -7.158282044737E-04            2.52701453535            -0.327803586280
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.34193264625             0.938074160692              1.01634290709             0.118311285980
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             10.9999999404
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  33.9999990000
  Test of Coefficient coherence:                                     33.9999990000
 ........................................................................
 
 *********************************************************
 
 isopropanol
 Number of atoms:           12
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           12isopropanol
           12
           34
            1
            1
          0.800065000000
          -1.35805800676             -3.80737400145             0.569701740900
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363837499045             0.395654074391           4.057342656028E-02
            2
            6
           6.60109100000
          -1.87289967940             -1.96515496833            -0.160420350951
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50703684657              1.00498714431             0.966712979180             0.122354029932
            3
            1
          0.780755000000
          -1.86813927067             -2.02914959407             -2.20625263502
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355056084901             0.386104750053           3.959416504168E-02
            4
            1
          0.808849000000
          -3.77785062336             -1.53630130837             0.471211112101
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367832110222             0.399998003184           4.101888659029E-02
            5
            6
           5.95164000000
       -3.601817734231E-03         5.471871675269E-02           0.735038025038
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.06361020891             0.906111078846             0.871602532885             0.110316179356
            6
            1
          0.805896000000
       -4.339037636896E-02           0.168072229424              2.78288022167
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366489204165             0.398537663735           4.086913209705E-02
            7
            6
           6.56913500000
           2.68360025433            -0.496323680764            -0.148391678116
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.48521820031              1.00012198351             0.962033104298             0.121761711877
            8
            1
          0.783916000000
           2.71648828954            -0.577324706565             -2.19274770824
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356493581023             0.387667951205           3.975446776878E-02
            9
            1
          0.811169000000
           3.35100838774             -2.27654571748             0.611592241752
            3
          0.549160553236             0.163751308505              2.87196102381
          0.368887153247             0.401145306781           4.113653996797E-02
           10
            1
          0.778906000000
           3.93150934575              1.00624582974             0.457265501223
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354215233801             0.385190368867           3.950039732817E-02
           11
            8
           8.67800100000
         -0.628239026958              2.48393577480            -0.357040670885
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.54612824693             0.921393217771              1.08169723068             0.128782304590
           12
            1
          0.630578000000
          -2.31015808467              2.99628603270             0.138280510242
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286761603710             0.311838106806           3.197828948089E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             11.9999999404
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000010000
  Test of Coefficient coherence:                                     34.0000009999
 ........................................................................
 
 *********************************************************
 
 isopropilamide
 Number of atoms:           11
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           13isopropilamide
           11
           32
            1
            6
           5.70145300000
       -2.432852134956E-02          -0.344570747031             0.151429790588
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.89278965401             0.868021205721             0.834963283385             0.105678856876
            2
            6
           6.63776300000
          -2.14826847176              1.55731884082            -0.156148436381
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.53207544326              1.01057029542             0.972083500261             0.123033761053
            3
            1
          0.774852000000
          -2.04126557225              2.43800088238             -2.00525117436
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352371637067             0.383185554737           3.929480819319E-02
            4
            1
          0.774898000000
          -1.97455956766              3.03937594263              1.25086084341
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352392556023             0.383208302998           3.929714097568E-02
            5
            1
          0.789091000000
          -3.98484686177             0.674907510999           4.452062148273E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358846963633             0.390227130565           4.001690579875E-02
            6
            6
           6.61664900000
           2.60158255594             0.751118270393            -0.101119237649
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.51765940567              1.00735578156             0.968991408690             0.122642404080
            7
            1
          0.789452000000
           2.84402325089              1.61104337273             -1.94812683642
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359011131965             0.390405654961           4.003521307002E-02
            8
            1
          0.752355000000
           3.97952161394            -0.733894173897             0.141733606541
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342140903044             0.372060171535           3.815392541826E-02
            9
            1
          0.789378000000
           2.90935561366              2.20523350580              1.31328094946
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358977479731             0.390369059933           4.003146033298E-02
           10
            1
          0.726969000000
          -2.10569521291             -3.25482794896             0.725712038312
            3
          0.549160553236             0.163751308505              2.87196102381
          0.330596367599             0.359506098637           3.686653376051E-02
           11
            7
           7.64714100000
         -0.285015087638             -2.66820333389             0.583109157816
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.55499037861             0.991964206586             0.980286791198             0.119899623650
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             11.0000000000
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000010000
  Test of Coefficient coherence:                                     32.0000010000
 ........................................................................
 
 *********************************************************
 
 isopropilamine
 Number of atoms:           13
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           14isopropilamine
           13
           34
            1
            1
          0.808398000000
           3.64453952555             -1.81855701812            -0.497477736425
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367627013496             0.399774971321           4.099601517936E-02
            2
            6
           6.55273300000
           2.73023415638            -0.116403530417             0.183065693363
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47401938206             0.997624850969             0.959631073137             0.121457693829
            3
            1
          0.812542000000
           2.79689008323            -0.129848930826              2.23446926759
            3
          0.549160553236             0.163751308505              2.87196102381
          0.369511538623             0.401824292919           4.120616845399E-02
            4
            1
          0.777877000000
           3.75787792041              1.51880187880            -0.486640913771
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353747285839             0.384681500160           3.944821399815E-02
            5
            6
           6.08366600000
       -2.042944971733E-02         1.980092685353E-02          -0.722694523853
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15375379983             0.926211458119             0.890937404619             0.112763337433
            6
            1
          0.776484000000
       -3.633243877421E-02         3.601761042452E-02           -2.76900112915
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353113805264             0.383992623474           3.937757125888E-02
            7
            6
           6.57541000000
          -1.54088200417             -2.28066494219             0.220435591705
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.48950259152              1.00107732473             0.962952062080             0.121878021671
            8
            1
          0.809465000000
          -1.53880047099             -2.32901584928              2.27176112025
            3
          0.549160553236             0.163751308505              2.87196102381
          0.368112242336             0.400302632070           4.105012559057E-02
            9
            1
          0.805646000000
         -0.731021412449             -4.03312085702            -0.466431239186
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366375514184             0.398414031881           4.085645393135E-02
           10
            1
          0.807413000000
          -3.48692711844             -2.17740918034            -0.417994727510
            3
          0.549160553236             0.163751308505              2.87196102381
          0.367179074970             0.399287861819           4.094606320651E-02
           11
            7
           7.76977900000
          -1.09347898288              2.45539977853             0.113096131992
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.64407634029              1.00787244031             0.996007752992             0.121822466454
           12
            1
          0.708927000000
          -2.82215949915              2.80292586804            -0.595081516817
            3
          0.549160553236             0.163751308505              2.87196102381
          0.322391589040             0.350583835059           3.595157589833E-02
           13
            1
          0.711660000000
          -1.08949676330              2.64800972198              2.00512059429
            3
          0.549160553236             0.163751308505              2.87196102381
          0.323634447914             0.351935378477           3.609017360576E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             13.0000000000
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000000000
  Test of Coefficient coherence:                                     34.0000000000
 ........................................................................
 
 *********************************************************
 
 nitromethane
 Number of atoms:            7
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           15nitromethane
            7
           32
            1
            7
           6.66346400000
          0.232484295635          -1.591791789220E-02          0.00000000000
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           4.84043362196             0.864364574927             0.854189264043             0.104476539115
            2
            8
           8.39855200000
           1.26761156355              2.08968205283            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.33532981623             0.891722512120              1.04686441499             0.124635256642
            3
            8
           8.39123000000
           1.31629222782             -2.09065734041            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.32980656830             0.890945093318              1.04595174085             0.124526597513
            4
            6
           6.37794400000
          -2.58829513663          -1.350832828416E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.35467843321             0.971013992557             0.934033668871             0.118217905355
            5
            1
          0.728892000000
          -3.19621337311             -1.94799909094            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.331470870934             0.360457074852           3.696405421107E-02
            6
            1
          0.719958000000
          -3.17786413376             0.989205981529             -1.67124437355
            3
          0.549160553236             0.163751308505              2.87196102381
          0.327408045768             0.356038966947           3.651098728164E-02
            7
            1
          0.719958000000
          -3.17786413376             0.989205981529              1.67124437355
            3
          0.549160553236             0.163751308505              2.87196102381
          0.327408045768             0.356038966947           3.651098728164E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             6.99999988079
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  31.9999980000
  Test of Coefficient coherence:                                     31.9999980000
 ........................................................................
 
 *********************************************************
 
 n-Butane
 Number of atoms:           14
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           16n-Butane
           14
           34
            1
            1
          0.802667000000
          -3.95316352688             -1.41128572971              1.66021857829
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365020784368             0.396940834719           4.070538090888E-02
            2
            6
           6.58276800000
          -3.70576305710            -0.233952234783            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49452642426              1.00219754795             0.964029622457             0.122014405332
            3
            1
          0.802667000000
          -3.95316352688             -1.41128572971             -1.66021857829
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365020784368             0.396940834719           4.070538090888E-02
            4
            1
          0.800738000000
          -5.18040940948              1.18916752598            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364143552474             0.395986891340           4.060755618234E-02
            5
            6
           6.41771700000
          -1.06485813792             0.992082144484            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38183430434             0.977069257314             0.939858323511             0.118955114830
            6
            1
          0.796722000000
         -0.865896069542              2.19315362139              1.65171443340
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362317236617             0.394000869251           4.040389412855E-02
            7
            1
          0.796722000000
         -0.865896069542              2.19315362139             -1.65171443340
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362317236617             0.394000869251           4.040389412855E-02
            8
            6
           6.41771700000
           1.06485813792            -0.992082144484            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38183430434             0.977069257314             0.939858323511             0.118955114830
            9
            1
          0.796722000000
          0.865896069542             -2.19315362139             -1.65171443340
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362317236617             0.394000869251           4.040389412855E-02
           10
            1
          0.796722000000
          0.865896069542             -2.19315362139              1.65171443340
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362317236617             0.394000869251           4.040389412855E-02
           11
            6
           6.58276800000
           3.70576305710             0.233952234783            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49452642426              1.00219754795             0.964029622457             0.122014405332
           12
            1
          0.800738000000
           5.18040940948             -1.18916752598            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364143552474             0.395986891340           4.060755618234E-02
           13
            1
          0.802667000000
           3.95316352688              1.41128572971              1.66021857829
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365020784368             0.396940834719           4.070538090888E-02
           14
            1
          0.802667000000
           3.95316352688              1.41128572971             -1.66021857829
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365020784368             0.396940834719           4.070538090888E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             14.0000000000
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000020000
  Test of Coefficient coherence:                                     34.0000020000
 ........................................................................
 
 *********************************************************
 
 Nitrosoethane
 Number of atoms:            9
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           17Nitrosoethane
            9
           32
            1
            6
           6.60872500000
          -2.44305382071              1.17379441609          -1.673087801248E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.51224912425              1.00614938732             0.967830959054             0.122495529369
            2
            1
          0.769894000000
          -1.97986516234              2.16298036653             -1.74367586994
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350116937361             0.380733687825           3.904337481105E-02
            3
            1
          0.769906000000
          -1.88887995825              2.35413295329              1.55648792830
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350122394480             0.380739622154           3.904398336300E-02
            4
            1
          0.790323000000
          -4.46663987249             0.878591815651           5.609103576560E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359407227860             0.390836388338           4.007938379932E-02
            5
            6
           6.30326100000
          -1.09258155201             -1.37130687567           9.402123786316E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30368700879             0.959643833457             0.923096533567             0.116833624178
            6
            1
          0.742462000000
          -1.58537220106             -2.58799353636             -1.47674867254
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337641963110             0.367167811841           3.765222504521E-02
            7
            1
          0.742418000000
          -1.49271288872             -2.39608921660              1.82026155096
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337621953673             0.367146052635           3.764999368805E-02
            8
            7
           6.92776600000
           1.75064272274             -1.17661558802           2.092871532351E-03
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.03242629831             0.898649038066             0.888070130041             0.108620533626
            9
            8
           8.34524600000
           2.52496456060             0.981774634079            -0.143566073832
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.29511918335             0.886062707878              1.04021991788             0.123844190874
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             8.99999994040
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000010000
  Test of Coefficient coherence:                                     32.0000010000
 ........................................................................
 
 *********************************************************
 
 Propanal
 Number of atoms:           10
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           18Propanal
           10
           32
            1
            6
           6.59479700000
          -3.29038975748            -0.425366170646             0.237143037115
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50273948271              1.00402891042             0.965791238896             0.122237367964
            2
            1
          0.793535000000
          -3.51241215210             -1.86999403672             -1.20016062898
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360867916737             0.392424810387           4.024227287222E-02
            3
            1
          0.780900000000
          -3.27570167326             -1.33471648929              2.07154673046
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355122025090             0.386176456528           3.960151837779E-02
            4
            6
           6.57738900000
         -0.829734273024              1.08702027740            -0.184900239353
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49085379633              1.00137861880             0.963241881595             0.121914703278
            5
            1
          0.746586000000
         -0.566753579385              2.50026319631              1.26686153131
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339517393039             0.369207242891           3.786136406659E-02
            6
            1
          0.759735000000
         -0.916338525355              2.02826312361             -2.00822654793
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345497031287             0.375709783840           3.852818486970E-02
            7
            1
          0.777145000000
          -4.91506844808             0.814769532921             0.147222693620
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353414401574             0.384319506094           3.941109232899E-02
            8
            6
           5.62515300000
           1.42670268124            -0.653621070546            -0.179984684111
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.84069418807             0.856404865466             0.823789342546             0.104264603917
            9
            1
          0.820767000000
           1.24537043353             -2.24969176632             -1.46541466298
            3
          0.549160553236             0.163751308505              2.87196102381
          0.373251939003             0.405891780888           4.162328010549E-02
           10
            8
           8.52399300000
           3.29936652284            -0.381382042371              1.09823088785
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.42995447384             0.905041303698              1.06250041023             0.126496812209
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             9.99999994040
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000000000
  Test of Coefficient coherence:                                     31.9999999999
 ........................................................................
 
 *********************************************************
 
 Propanol
 Number of atoms:           12
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           19Propanol
           12
           34
            1
            1
          0.796029000000
          -3.84322833955             -1.56099757040              1.51858531620
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362002087989             0.393658161754           4.036875025324E-02
            2
            6
           6.59730000000
          -3.59503286204            -0.251594527640          -3.907953344381E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50444845979              1.00440998119             0.966157796877             0.122283762134
            3
            1
          0.800355000000
          -3.82319724407             -1.29135483676             -1.79172196422
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363969379423             0.395797487341           4.058813323249E-02
            4
            1
          0.789226000000
          -5.08424030905              1.14964806433           6.606047419095E-02
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358908356222             0.390293891766           4.002375200823E-02
            5
            6
           6.47890500000
         -0.975319519075              1.00487407765           8.546814906625E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.42361172728             0.986384861868             0.948819150406             0.120089260441
            6
            1
          0.770795000000
         -0.761803914968              2.04638219433              1.83480733882
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350526676053             0.381179257024           3.908906692023E-02
            7
            1
          0.802320000000
         -0.777914773883              2.34393032267             -1.45892080859
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364862982675             0.396769233707           4.068778361489E-02
            8
            6
           6.05711300000
           1.14918961680            -0.953291172199          -6.860045489219E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.13562416801             0.922168880363             0.887048785339             0.112271166282
            9
            1
          0.819789000000
           1.00623184577             -2.00802056779             -1.82399867308
            3
          0.549160553236             0.163751308505              2.87196102381
          0.372807183797             0.405408133078           4.157368312128E-02
           10
            1
          0.778073000000
          0.995453982565             -2.27294919098              1.47959176529
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353836418784             0.384778427533           3.945815368006E-02
           11
            8
           8.67916500000
           3.61013026091             0.190208479654             0.198237169489
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.54700629400             0.921516806338              1.08184232119             0.128799578453
           12
            1
          0.630932000000
           3.93167866520              1.32390328822             -1.19725460835
            3
          0.549160553236             0.163751308505              2.87196102381
          0.286922588724             0.312013169510           3.199624176352E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             11.9999999404
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  34.0000020000
  Test of Coefficient coherence:                                     34.0000019999
 ........................................................................
 
 *********************************************************
 
 Propanone
 Number of atoms:           10
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           20Propanone
           10
           32
            1
            6
           5.49307300000
         -0.339243609470            -0.352893289258            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.75051372749             0.836296264930             0.804446562649             0.101816444927
            2
            8
           8.54347400000
         -0.968286903808             -2.55303530632            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.44464969275             0.907109713378              1.06492868187             0.126785911977
            3
            6
           6.68552800000
        8.348677136722E-02            1.12573377092             -2.41477577204
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.56468802427              1.01784230712             0.979078562964             0.123919105648
            4
            1
          0.772838000000
           2.00772633746              1.83079960794             -2.48234821599
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351455750579             0.382189576528           3.919267289032E-02
            5
            1
          0.772834000000
          -1.17728058260              2.74137068958             -2.48250392942
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351453931539             0.382187598418           3.919247003967E-02
            6
            1
          0.750527000000
         -0.260167647532          -7.656942938603E-02           -4.02819207369
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341309601902             0.371156175424           3.806122267067E-02
            7
            6
           6.68552800000
        8.348677136722E-02            1.12573377092              2.41477577204
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.56468802427              1.01784230712             0.979078562964             0.123919105648
            8
            1
          0.772838000000
           2.00772633746              1.83079960794              2.48234821599
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351455750579             0.382189576528           3.919267289032E-02
            9
            1
          0.750527000000
         -0.260167647532          -7.656942938603E-02            4.02819207369
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341309601902             0.371156175424           3.806122267067E-02
           10
            1
          0.772834000000
          -1.17728058260              2.74137068958              2.48250392942
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351453931539             0.382187598418           3.919247003967E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             9.99999994040
  Total Molecular number of electrons from atomic numbers:           32.0000000000
  Total Molecular number of electrons from charges:                  32.0000010000
  Test of Coefficient coherence:                                     32.0000009999
 ........................................................................
 
 *********************************************************
 
 Propilamine
 Number of atoms:           13
  Coordinates transformed to AU
  Promolecular Mulliken Populations DF
           21Propilamine
           13
           34
            1
            1
          0.804112000000
          -3.88591895038             -1.25925406139              1.82460262951
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365677912459             0.397655426830           4.077866070662E-02
            2
            6
           6.59430600000
          -3.64919864497            -0.268287233188           4.448679538753E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50240424190              1.00395415783             0.965719333196             0.122228267070
            3
            1
          0.801839000000
          -3.88452395466             -1.62198337442             -1.47796849067
            3
          0.549160553236             0.163751308505              2.87196102381
          0.364644243151             0.396531366021           4.066339082408E-02
            4
            1
          0.796304000000
          -5.14077939885              1.12787067306            -0.109639445214
            3
          0.549160553236             0.163751308505              2.87196102381
          0.362127146968             0.393794156792           4.038269623550E-02
            5
            6
           6.42395700000
          -1.02878780414             0.987212509584          -9.989015986589E-02
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.38609479854             0.978019269937             0.940772155632             0.119070775885
            6
            1
          0.803104000000
         -0.843777582736              2.36883256483              1.40761739362
            3
          0.549160553236             0.163751308505              2.87196102381
          0.365219514455             0.397156943198           4.072754234252E-02
            7
            1
          0.773025000000
         -0.797680740806              1.97921452969             -1.87443678252
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351540790685             0.382282053154           3.920215615826E-02
            8
            6
           6.17933400000
           1.11426918129            -0.954423118066             0.120974021693
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.21907318431             0.940776491402             0.904947739773             0.114536584512
            9
            1
          0.790541000000
          0.959781814051             -2.29326431228             -1.42103652684
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359506365523             0.390944195313           4.009043915981E-02
           10
            1
          0.829637000000
          0.898863662221             -2.00849791258              1.87977072310
            3
          0.549160553236             0.163751308505              2.87196102381
          0.377285659534             0.410278239038           4.207310142450E-02
           11
            7
           7.78954600000
           3.57541051429             0.325187260649            -0.106756479245
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           5.65843536608              1.01043655630             0.998541684170             0.122132393505
           12
            1
          0.708652000000
           3.90984382626              1.56177046833              1.29535330798
            3
          0.549160553236             0.163751308505              2.87196102381
          0.322266530061             0.350447840020           3.593762991607E-02
           13
            1
          0.705642000000
           5.03926294080            -0.860293598903            -0.333094441103
            3
          0.549160553236             0.163751308505              2.87196102381
          0.320897702688             0.348959312508           3.578498480105E-02
 .......................................................................
  Testing data coherence:
  Total Molecular number of atoms from raw coefficients:             13.0000000000
  Total Molecular number of electrons from atomic numbers:           34.0000000000
  Total Molecular number of electrons from charges:                  33.9999990000
  Test of Coefficient coherence:                                     33.9999990000
 ........................................................................