109
AlPNacPNac; energy -2931.05476563 Hartree
Al              0.00006            -0.00000             1.99309
P               1.52487             0.28643            -0.89604
N               1.50944             0.01204             0.71637
C              -0.00003             0.00010            -1.58506
H              -0.00006             0.00017            -2.67124
P              -1.52487            -0.28635            -0.89597
N              -1.50938            -0.01202             0.71645
C               1.99839             2.00887            -1.30149
C               1.24183             3.02563            -0.69984
H               0.46740             2.76344             0.02539
C               1.45738             4.36105            -1.01870
H               0.86261             5.13814            -0.53198
C               2.42813             4.70622            -1.96238
H               2.59878             5.75534            -2.21611
C               3.17043             3.70581            -2.58282
H               3.92390             3.96537            -3.33065
C               2.95708             2.36418            -2.25689
H               3.54092             1.59438            -2.76370
C               2.78570            -0.70404            -1.75634
C               2.39555            -1.67139            -2.68919
H               1.33112            -1.83922            -2.86856
C               3.35232            -2.42096            -3.37274
H               3.03470            -3.16980            -4.10232
C               4.70819            -2.21743            -3.12267
H               5.45845            -2.80431            -3.65848
C               5.10634            -1.26944            -2.17875
H               6.16725            -1.11631            -1.96747
C               4.15285            -0.51616            -1.49813
H               4.47647             0.22107            -0.75987
C              -1.99838            -2.00880            -1.30142
C              -1.24186            -3.02557            -0.69974
H              -0.46745            -2.76339             0.02553
C              -1.45742            -4.36099            -1.01860
H              -0.86267            -5.13808            -0.53186
C              -2.42814            -4.70614            -1.96231
H              -2.59879            -5.75527            -2.21604
C              -3.17041            -3.70573            -2.58276
H              -3.92387            -3.96529            -3.33061
C              -2.95706            -2.36410            -2.25683
H              -3.54088            -1.59430            -2.76365
C              -2.78579             0.70409            -1.75618
C              -4.15292             0.51610            -1.49794
H              -4.47646            -0.22122            -0.75972
C              -5.10649             1.26936            -2.17846
H              -6.16738             1.11615            -1.96715
C              -4.70844             2.21745            -3.12232
H              -5.45876             2.80432            -3.65806
C              -3.35259             2.42108            -3.37243
H              -3.03505             3.17001            -4.10197
C              -2.39574             1.67153            -2.68898
H              -1.33134             1.83946            -2.86836
C               2.74444            -0.27734             1.39689
C               3.19349            -1.62263             1.47208
C               4.39025            -1.90181             2.13668
H               4.74118            -2.93480             2.19287
C               5.13954            -0.89559             2.73451
H               6.07619            -1.13345             3.24495
C               4.67132             0.40964             2.69854
H               5.24054             1.19769             3.19858
C               3.47495             0.74367             2.05173
C               2.38056            -2.77902             0.91541
H               1.67837            -2.35708             0.18162
C               1.55275            -3.42614             2.02988
H               0.93563            -4.25084             1.63647
H               0.88436            -2.69476             2.51609
H               2.20695            -3.84003             2.81405
C               3.22022            -3.82647             0.18705
H               3.87158            -4.38639             0.87686
H               3.85438            -3.37126            -0.58700
H               2.56361            -4.56330            -0.30212
C               2.99892             2.18213             2.13753
H               2.06026             2.24625             1.57196
C               2.67910             2.56977             3.58343
H               1.92929             1.88969             4.01577
H               2.27713             3.59495             3.62699
H               3.57748             2.53693             4.22090
C               3.98979             3.16201             1.50854
H               4.95054             3.16857             2.04858
H               3.58886             4.18734             1.53694
H               4.19500             2.91396             0.45621
C              -2.74435             0.27731             1.39703
C              -3.47483            -0.74374             2.05182
C              -4.67121            -0.40977             2.69865
H              -5.24041            -1.19785             3.19864
C              -5.13945             0.89546             2.73468
H              -6.07610             1.13327             3.24514
C              -4.39018             1.90172             2.13689
H              -4.74114             2.93470             2.19312
C              -3.19342             1.62259             1.47227
C              -2.99879            -2.18221             2.13749
H              -2.06013            -2.24626             1.57194
C              -2.67902            -2.57000             3.58336
H              -1.92923            -1.88994             4.01579
H              -2.27703            -3.59517             3.62683
H              -3.57741            -2.53723             4.22081
C              -3.98965            -3.16203             1.50837
H              -4.95041            -3.16865             2.04838
H              -3.58871            -4.18736             1.53667
H              -4.19482            -2.91387             0.45606
C              -2.38052             2.77901             0.91562
H              -1.67827             2.35709             0.18187
C              -1.55279             3.42619             2.03012
H              -2.20704             3.84006             2.81425
H              -0.93571             4.25092             1.63671
H              -0.88438             2.69486             2.51636
C              -3.22020             3.82640             0.18719
H              -3.85430             3.37114            -0.58687
H              -2.56360             4.56325            -0.30197
H              -3.87161             4.38632             0.87696
109
GaPNacPNac; energy  -4613.33508837 Hartree
Ga             -0.00006            -0.00005            -2.00828
P              -1.53567             0.28461             0.97555
N              -1.56666             0.01770            -0.62726
C               0.00001            -0.00015             1.64348
H               0.00001            -0.00030             2.73044
P               1.53570            -0.28468             0.97549
N               1.56660            -0.01771            -0.62731
C              -2.00003             2.00648             1.40427
C              -1.24394             3.02422             0.80329
H              -0.46940             2.76137             0.07819
C              -1.45830             4.35931             1.12447
H              -0.86351             5.13720             0.63891
C              -2.42683             4.70336             2.07109
H              -2.59582             5.75208             2.32768
C              -3.16811             3.70220             2.69129
H              -3.91944             3.96086             3.44165
C              -2.95656             2.36089             2.36178
H              -3.54013             1.59028             2.86785
C              -2.78207            -0.70948             1.85686
C              -2.38066            -1.67829             2.78313
H              -1.31405            -1.84135             2.95409
C              -3.32869            -2.43604             3.46993
H              -3.00213            -3.18583             4.19464
C              -4.68742            -2.23950             3.22942
H              -5.43078            -2.83271             3.76790
C              -5.09702            -1.29033             2.29186
H              -6.16018            -1.14247             2.08807
C              -4.15181            -0.52895             1.60821
H              -4.48479             0.20930             0.87514
C               2.00021            -2.00651             1.40420
C               1.24411            -3.02429             0.80331
H               0.46947            -2.76148             0.07831
C               1.45859            -4.35937             1.12446
H               0.86379            -5.13730             0.63898
C               2.42726            -4.70336             2.07097
H               2.59634            -5.75206             2.32755
C               3.16854            -3.70215             2.69109
H               3.91998            -3.96077             3.44136
C               2.95688            -2.36085             2.36159
H               3.54045            -1.59020             2.86759
C               2.78206             0.70952             1.85674
C               4.15180             0.52915             1.60803
H               4.48484            -0.20906             0.87495
C               5.09696             1.29064             2.29164
H               6.16012             1.14290             2.08781
C               4.68729             2.23976             3.22922
H               5.43060             2.83306             3.76767
C               3.32855             2.43614             3.46978
H               3.00193             3.18590             4.19451
C               2.38057             1.67828             2.78303
H               1.31395             1.84120             2.95403
C              -2.78929            -0.27699            -1.30680
C              -3.22335            -1.62683            -1.40225
C              -4.40734            -1.91375            -2.08619
H              -4.74561            -2.95034            -2.15627
C              -5.16000            -0.91099            -2.68630
H              -6.08647            -1.15498            -3.21213
C              -4.70712             0.39954            -2.63162
H              -5.27886             1.18593            -3.13183
C              -3.52452             0.74043            -1.96426
C              -2.40174            -2.77546            -0.84271
H              -1.70722            -2.34571            -0.10635
C              -1.56140            -3.41611            -1.95169
H              -0.94002            -4.23586            -1.55489
H              -0.89386            -2.68289            -2.43438
H              -2.20592            -3.83500            -2.74119
C              -3.23510            -3.83048            -0.11821
H              -3.88519            -4.39038            -0.80935
H              -3.87016            -3.37982             0.65780
H              -2.57513            -4.56601             0.36849
C              -3.06013             2.18403            -2.02182
H              -2.12870             2.24492            -1.44433
C              -2.73149             2.60274            -3.45705
H              -1.97783             1.93565            -3.90278
H              -2.33385             3.63031            -3.47817
H              -3.62480             2.57894            -4.10203
C              -4.06275             3.14489            -1.38234
H              -5.02309             3.14755            -1.92320
H              -3.67314             4.17498            -1.39499
H              -4.26526             2.87963            -0.33372
C               2.78921             0.27698            -1.30690
C               3.52440            -0.74046            -1.96437
C               4.70700            -0.39959            -2.63175
H               5.27872            -1.18599            -3.13197
C               5.15990             0.91093            -2.68645
H               6.08636             1.15491            -3.21230
C               4.40726             1.91370            -2.08633
H               4.74555             2.95029            -2.15641
C               3.22328             1.62681            -1.40236
C               3.06000            -2.18405            -2.02191
H               2.12860            -2.24494            -1.44437
C               2.73127            -2.60274            -3.45713
H               1.97760            -1.93564            -3.90281
H               2.33362            -3.63031            -3.47824
H               3.62455            -2.57894            -4.10215
C               4.06265            -3.14493            -1.38250
H               5.02295            -3.14761            -1.92342
H               3.67302            -4.17501            -1.39512
H               4.26523            -2.87967            -0.33389
C               2.40171             2.77546            -0.84280
H               1.70721             2.34572            -0.10643
C               1.56137             3.41613            -1.95177
H               2.20589             3.83500            -2.74128
H               0.94003             4.23591            -1.55495
H               0.89379             2.68294            -2.43444
C               3.23511             3.83045            -0.11830
H               3.87016             3.37976             0.65770
H               2.57517             4.56600             0.36840
H               3.88522             4.39033            -0.80944
109
InPNacPNac; energy  -2878.87912271 Hartree
In             -0.14479            -0.60326            -2.09221
P               1.53946            -0.18720             1.04363
N               1.58918            -0.18891            -0.57662
C              -0.06220            -0.13574             1.62116
H              -0.16706            -0.57305             2.60524
P              -1.49918             0.46088             0.90799
N              -1.85445            -0.09753            -0.56658
C               2.20767            -1.68741             1.86465
C               1.59393            -2.90953             1.55263
H               0.77926            -2.92824             0.82508
C               2.00057            -4.09050             2.16446
H               1.51417            -5.03392             1.90358
C               3.02356            -4.06732             3.11488
H               3.34310            -4.99316             3.59977
C               3.62802            -2.85835             3.44755
H               4.42044            -2.82986             4.19959
C               3.22309            -1.67430             2.82699
H               3.69903            -0.73401             3.10854
C               2.62440             1.12995             1.69361
C               2.07063             2.13677             2.49021
H               0.99693             2.11799             2.68985
C               2.87458             3.14565             3.02056
H               2.42652             3.92837             3.63768
C               4.24480             3.15135             2.76674
H               4.87746             3.93757             3.18649
C               4.80776             2.15181             1.97138
H               5.88044             2.15515             1.76318
C               4.00442             1.14912             1.43262
H               4.45919             0.37689             0.80827
C              -1.43965             2.28713             0.83794
C              -1.26286             2.97968            -0.36236
H              -1.21165             2.42318            -1.30037
C              -1.16633             4.37272            -0.37142
H              -1.03082             4.90007            -1.31892
C              -1.25430             5.08859             0.81966
H              -1.18832             6.17933             0.81114
C              -1.43274             4.40604             2.02486
H              -1.50855             4.96129             2.96320
C              -1.51782             3.01727             2.03371
H              -1.65565             2.49052             2.98212
C              -2.85053             0.13763             2.07860
C              -4.07498             0.78255             1.85283
H              -4.17293             1.48810             1.02509
C              -5.16689             0.54146             2.68157
H              -6.11458             1.05047             2.49077
C              -5.04977            -0.34621             3.75073
H              -5.90557            -0.53428             4.40371
C              -3.83760            -0.99281             3.98319
H              -3.73858            -1.69017             4.81854
C              -2.74537            -0.75660             3.14907
H              -1.81000            -1.28635             3.33571
C               2.78101             0.06906            -1.31175
C               3.08349             1.39068            -1.74009
C               4.26148             1.62474            -2.45582
H               4.49611             2.64437            -2.77272
C               5.13464             0.59420            -2.77968
H               6.05477             0.79968            -3.33232
C               4.80466            -0.70554            -2.41851
H               5.46671            -1.52643            -2.70831
C               3.63692            -0.99495            -1.70462
C               2.13442             2.55486            -1.51792
H               1.36341             2.21905            -0.81006
C               1.43817             2.91621            -2.83430
H               2.17048             3.23539            -3.59330
H               0.72424             3.74264            -2.69062
H               0.88970             2.05863            -3.25805
C               2.80326             3.78714            -0.91101
H               3.32496             3.54386             0.02490
H               2.04664             4.55550            -0.68652
H               3.53467             4.23944            -1.60029
C               3.30555            -2.45152            -1.43513
H               2.38488            -2.46485            -0.83757
C               3.01181            -3.19692            -2.74013
H               2.20463            -2.70864            -3.30834
H               2.70428            -4.23502            -2.53404
H               3.89923            -3.23603            -3.39231
C               4.39098            -3.16503            -0.62961
H               5.34387            -3.20740            -1.18170
H               4.09127            -4.20169            -0.40936
H               4.57904            -2.66178             0.33049
C              -3.03369            -0.78820            -0.94885
C              -4.07425            -0.10000            -1.63099
C              -5.18659            -0.81158            -2.08594
H              -5.98290            -0.27872            -2.61047
C              -5.30269            -2.18283            -1.88864
H              -6.17992            -2.72253            -2.25368
C              -4.28976            -2.85524            -1.22054
H              -4.37816            -3.93349            -1.06122
C              -3.15539            -2.18860            -0.74307
C              -3.97689             1.38825            -1.90525
H              -3.32526             1.80853            -1.12664
C              -3.29949             1.65298            -3.25171
H              -2.31123             1.16958            -3.30893
H              -3.16310             2.73336            -3.42270
H              -3.90577             1.25172            -4.07988
C              -5.31336             2.12389            -1.82328
H              -5.15123             3.21188            -1.87726
H              -5.84398             1.90567            -0.88330
H              -5.98709             1.85901            -2.65367
C              -2.09280            -3.00816            -0.03003
H              -1.34357            -2.30036             0.36118
C              -1.38476            -3.96944            -0.98972
H              -0.59935            -4.54249            -0.46966
H              -0.91489            -3.43936            -1.83441
H              -2.09315            -4.69539            -1.42008
C              -2.65889            -3.77915             1.16475
H              -3.21166            -3.11755             1.84632
H              -1.84655            -4.25857             1.73505
H              -3.34746            -4.57712             0.84354
109
TlPNacPNac; energy -2861.255151 Hartree
Tl             -0.16105            -1.10472            -1.78963
P               1.56597             0.05440             1.15119
N               1.69481            -0.24291            -0.43159
C              -0.05477             0.16043             1.67663
H              -0.23340            -0.46776             2.54074
P              -1.49903             0.69902             0.92046
N              -1.97209            -0.07186            -0.40856
C               2.21758            -1.26346             2.25205
C               1.63750            -2.53602             2.14431
H               0.84834            -2.70621             1.40722
C               2.04379            -3.57955             2.96985
H               1.58058            -4.56454             2.87015
C               3.03973            -3.36582             3.92477
H               3.36098            -4.18338             4.57499
C               3.61712            -2.10491             4.04805
H               4.39066            -1.92713             4.79932
C               3.20828            -1.05874             3.21815
H               3.66140            -0.07319             3.33626
C               2.60689             1.48937             1.58156
C               2.03256             2.59469             2.21579
H               0.96419             2.57350             2.43923
C               2.81041             3.70006             2.55973
H               2.34509             4.55958             3.04866
C               4.17700             3.70386             2.28628
H               4.78968             4.56614             2.56152
C               4.76208             2.60231             1.65976
H               5.83279             2.59950             1.44146
C               3.98345             1.50343             1.30260
H               4.45615             0.65163             0.80904
C              -1.36321             2.47712             0.52459
C              -1.18023             2.92377            -0.78668
H              -1.13213             2.19564            -1.59815
C              -1.07886             4.28789            -1.06471
H              -0.93956             4.62243            -2.09576
C              -1.16871             5.22154            -0.03516
H              -1.09919             6.28980            -0.25464
C              -1.35630             4.78581             1.27760
H              -1.43725             5.51216             2.09022
C              -1.44918             3.42509             1.55462
H              -1.60509             3.09406             2.58447
C              -2.78302             0.66763             2.21110
C              -4.11590             0.86851             1.82410
H              -4.36129             1.02951             0.77347
C              -5.13689             0.85682             2.77123
H              -6.17102             1.00724             2.45251
C              -4.84076             0.65026             4.11815
H              -5.64264             0.63875             4.86059
C              -3.51753             0.46434             4.51478
H              -3.27664             0.31171             5.56966
C              -2.49424             0.47508             3.56778
H              -1.46024             0.34389             3.89058
C               2.87287            -0.10889            -1.20318
C               3.14491             1.10939            -1.88596
C               4.31394             1.22626            -2.64301
H               4.52202             2.16955            -3.15513
C               5.21202             0.17316            -2.76582
H               6.12527             0.28806            -3.35482
C               4.91497            -1.03696            -2.15228
H               5.59606            -1.88345            -2.27696
C               3.75716            -1.20733            -1.38629
C               2.16249             2.26551            -1.88440
H               1.42169             2.06251            -1.09810
C               1.42234             2.31226            -3.22495
H               2.12377             2.47789            -4.05851
H               0.68144             3.12690            -3.24426
H               0.89524             1.36639            -3.43351
C               2.79997             3.61732            -1.56926
H               3.34237             3.59029            -0.61342
H               2.02298             4.39438            -1.49474
H               3.50679             3.93488            -2.35306
C               3.46553            -2.58632            -0.82378
H               2.53992            -2.50210            -0.23977
C               3.20839            -3.59650            -1.94592
H               2.39505            -3.26437            -2.61024
H               2.92935            -4.57848            -1.53034
H               4.10338            -3.74334            -2.57187
C               4.56141            -3.08394             0.11829
H               5.52196            -3.20904            -0.40747
H               4.28961            -4.06078             0.54846
H               4.72221            -2.38587             0.95324
C              -3.13913            -0.80461            -0.68903
C              -4.09608            -0.27854            -1.60361
C              -5.20579            -1.04733            -1.95902
H              -5.93629            -0.63924            -2.66181
C              -5.40676            -2.31985            -1.43358
H              -6.28223            -2.90652            -1.72237
C              -4.48105            -2.83096            -0.53480
H              -4.63815            -3.82909            -0.11560
C              -3.34897            -2.10339            -0.15039
C              -3.90971             1.10351            -2.19938
H              -3.28739             1.66457            -1.48707
C              -3.13798             1.03563            -3.51899
H              -2.17147             0.52239            -3.39511
H              -2.93828             2.04391            -3.91707
H              -3.70829             0.47740            -4.27912
C              -5.21179             1.88192            -2.37842
H              -4.99538             2.91981            -2.67644
H              -5.79857             1.91453            -1.44726
H              -5.85370             1.44961            -3.16257
C              -2.38417            -2.74079             0.83381
H              -1.57946            -2.01195             1.02025
C              -1.73832            -4.00491             0.25976
H              -1.01373            -4.43514             0.97045
H              -1.20935            -3.80348            -0.68621
H              -2.49042            -4.78134             0.04705
C              -3.05043            -3.03984             2.17871
H              -3.51819            -2.13986             2.60319
H              -2.31028            -3.41447             2.90432
H              -3.83340            -3.80901             2.07814
