?????
????? *********************************************************
?????
????? 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
?????
????? *********************************************************
?????
????? 1-1'-ethanolamine
????? Number of atoms: 11
????? Coordinates transformed to AU
????? Promolecular Mulliken Populations DF
Zidovudine
32
140
1
8
8.67358400000
1.80521395748 1.38183578323 2.22283404107
4
0.523922288678 8.78365782284 31.1471657542 163.782551298
6.54279634498 0.920924239507 1.08114665957 0.128716755918
2
6
5.95072300000
3.99696152175 1.63812554041 0.547023098416
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
4.06298410744 0.905971469619 0.871468240569 0.110299182371
3
6
6.10464000000
3.61619668934 -0.475728386697 -1.38903018493
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
4.16807424940 0.929404657601 0.894008993547 0.113152099446
4
6
6.47016600000
2.45629277650 -2.58219022501 0.242266097575
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
4.41764498709 0.985054387458 0.947539346094 0.119927279358
5
6
5.59438500000
0.717057797359 -1.09430878891 2.03766751969
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
3.81968667436 0.851720572452 0.819283447241 0.103694305947
6
7
8.05374500000
-1.86712671807 -0.834620323908 1.00069693560
4
0.395594481254 7.82049755696 25.2398907557 129.369505319
5.85035322179 1.04470765858 1.03240934660 0.126274773078
7
6
6.05374200000
3.96584115482 4.30683863303 -0.469560441748
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
4.13332254527 0.921655660402 0.886555110967 0.112208683363
8
7
7.31091900000
5.94044366271 -1.08441561227 -2.85200320908
4
0.395594481254 7.82049755696 25.2398907557 129.369505319
5.31075400647 0.948350496643 0.937186502409 0.114627994519
9
7
6.95943000000
7.61924202983 -2.19458614910 -1.52944211747
4
0.395594481254 7.82049755696 25.2398907557 129.369505319
5.05542747160 0.902756397226 0.892129137316 0.109116993896
10
7
6.96585500000
9.22875191948 -3.17736343713 -0.619065842391
4
0.395594481254 7.82049755696 25.2398907557 129.369505319
5.06009468164 0.903589828966 0.892952757887 0.109217731555
11
6
5.04403600000
-6.83201056513 -0.485177797101 -0.759074249644
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
3.44392405853 0.767932351704 0.738686236662 9.349335310187E-02
12
6
4.72389000000
-3.28017834757 -3.01461253935 0.932077086930
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
3.22533749181 0.719191527755 0.691801669636 8.755931079484E-02
13
6
5.74982400000
-2.88882316462 1.47456628933 0.326850044793
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
3.92581599456 0.875385478257 0.842047093246 0.106575433939
14
6
6.32355400000
-5.22793266444 1.74469664689 -0.536577316845
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
4.31754249098 0.962733353677 0.926068391777 0.117209763566
15
7
8.07036500000
-5.68015990444 -2.71583052862 2.864511162893E-02
4
0.395594481254 7.82049755696 25.2398907557 129.369505319
5.86242622268 1.04686355516 1.03453986394 0.126535358275
16
8
8.65391500000
-2.42383529625 -5.03941908287 1.61827695151
4
0.523922288678 8.78365782284 31.1471657542 163.782551298
6.52795931091 0.918835868787 1.07869495406 0.128424866214
17
6
6.55881600000
-6.38658962659 4.22648209924 -1.29473279740
4
0.273985250533 5.85693165068 18.3353235047 93.0795347446
4.47817268114 0.998550961031 0.960521913007 0.121570444822
18
8
8.61516100000
-8.98985731394 -0.491605066091 -1.53275478007
4
0.523922288678 8.78365782284 31.1471657542 163.782551298
6.49872577498 0.914721133981 1.07386433760 0.127849753416
19
8
8.67750800000
4.14868633377 6.07620677925 1.57722033955
4
0.523922288678 8.78365782284 31.1471657542 163.782551298
6.54575635930 0.921340873129 1.08163577912 0.128774988426
20
1
0.761234000000
-8.05070982410 4.61222827044 -0.165394541882
3
0.549160553236 0.163751308505 2.87196102381
0.346178716414 0.376451080431 3.860420315123E-02
21
1
0.796392000000
-5.05864480299 5.76422303136 -1.05152272008
3
0.549160553236 0.163751308505 2.87196102381
0.362167165842 0.393837675205 4.038715894983E-02
22
1
0.762116000000
-6.97345431772 4.16972788200 -3.25590931753
3
0.549160553236 0.163751308505 2.87196102381
0.346579814667 0.376887253609 3.864893171982E-02
23
1
0.595806000000
-6.73070098901 -4.28649207694 -5.960460957049E-02
3
0.549160553236 0.163751308505 2.87196102381
0.270948691614 0.294642399614 3.021490877013E-02
24
1
0.685515000000
-1.64383275572 3.03294794134 0.581069385723
3
0.549160553236 0.163751308505 2.87196102381
0.311744749686 0.339005959274 3.476429103694E-02
25
1
0.713659000000
1.44465756371 -3.99836470374 -0.804214759780
3
0.549160553236 0.163751308505 2.87196102381
0.324543513003 0.352923938775 3.619154821869E-02
26
1
0.718597000000
0.584084849621 -1.94003729098 3.87933518433
3
0.549160553236 0.163751308505 2.87196102381
0.326789117510 0.355365915139 3.644196734758E-02
27
1
0.808869000000
2.26005737796 4.59315213720 -1.56850121077
3
0.549160553236 0.163751308505 2.87196102381
0.367841205421 0.400007893732 4.101990084354E-02
28
1
0.609136000000
2.86696129826 5.68234373964 2.82063777653
3
0.549160553236 0.163751308505 2.87196102381
0.277010641408 0.301234450024 3.089090856521E-02
29
1
0.754203000000
5.58244185458 4.61049101433 -1.67096563666
3
0.549160553236 0.163751308505 2.87196102381
0.342981299384 0.372974058193 3.824764241911E-02
30
1
0.720995000000
2.27929839690 0.119443002989 -2.80895320595
3
0.549160553236 0.163751308505 2.87196102381
0.327879631810 0.356551791874 3.656357631296E-02
31
1
0.753871000000
5.68876615406 1.33227637254 1.64886415967
3
0.549160553236 0.163751308505 2.87196102381
0.342830319089 0.372809875092 3.823080581506E-02
32
1
0.765350000000
3.92046339094 -3.49252310209 1.34727779043
3
0.549160553236 0.163751308505 2.87196102381
0.348050508264 0.378486555262 3.881293647130E-02