GENERAL INFO

Title: /AsTaW As01Ta05W07O40-1H-iso-23950513
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114709
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta5W7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.77
System 0.04
Elapsed 1.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.07
Elapsed 1.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.06
Elapsed 3.13

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -395.1853 eV
Kinetic Energy 431.7780 eV
Coulomb (Steric+OrbInt) Energy -33.1316 eV
XC Energy -428.5822 eV
Solvation -57.9467 eV
Total Bonding Energy -483.0680 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063780
Orthogonalized Fragments: 0.00045143239936
SCF: 0.00032101400649

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-4.62675404 9.87701507 1.71157490 11.04046051

Quadrupole moment

XX YY ZZ XY XZ YZ
11.48236359 -40.95705897 -7.17354945 7.99804724 -10.93669301 -19.48041082

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.906303 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.764 42.002 237.622 329.388
Internal Energy (kcal.mol-1): 0.889 0.889 128.793 130.571
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.387 234.349
G (kJ.mol-1 // kcal.mol-1) -46471.1 // -11106.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.106833 -2.559418 2.567397
W -0.112001 2.571116 2.569527
W 2.575839 -2.555801 0.111037
W 2.554102 2.574531 -0.115806
W -2.573383 -0.154560 -2.612958
W -2.581665 0.086416 2.557278
W 2.553554 0.097845 -2.575805
Ta -0.121363 -2.630649 -2.580625
Ta 0.098413 2.567691 -2.613357
Ta -2.529558 2.502530 0.080640
Ta -2.581919 -2.622133 -0.141517
Ta 2.582251 -0.100612 2.586931
O 0.961536 -0.979608 0.981567
O -0.991027 -1.003880 -1.008405
O 0.975064 0.973128 -0.994526
O -1.003934 0.987589 0.935505
O -3.034447 -1.155092 1.222939
O 3.037532 -1.139341 -1.125937
O -3.030522 1.098943 -1.168283
O 3.020041 1.218345 1.142689
O 1.226651 -1.151894 -3.034152
O 1.134959 1.218442 3.041825
O -1.206322 1.122195 -3.056135
O -1.136941 -1.144583 3.040590
O -1.223495 3.076489 -1.183129
O -1.133710 -3.028725 1.205925
O 1.136993 3.045015 1.153626
O 1.217454 -3.033988 -1.135728
O 3.455748 -1.548707 1.502776
O -3.466421 -1.517876 -1.571159
O 3.425173 1.526286 -1.499810
O -3.449788 1.491664 1.579620
O 1.495065 -1.551361 3.456488
O 1.594505 1.493293 -3.465798
O -1.502553 1.510564 3.421258
O -1.558238 -1.523752 -3.489151
O -1.534505 -3.537277 -1.545252
O -1.518676 3.423633 1.546070
O 1.533152 -3.424023 1.530512
O 1.539917 3.446056 -1.501606
O -0.214240 -3.778949 3.775597
O 0.254586 -3.839365 -3.840303
O -0.202152 3.795814 -3.870799
O 0.192516 3.793231 3.776546
O 3.788580 -3.770561 -0.208615
O 3.762917 3.792013 0.208549
O -3.947681 3.797627 -0.179324
O -3.842445 -3.832006 0.229358
O -3.803067 0.203814 -3.801475
O -3.742477 -0.231395 3.820228
O 3.823309 0.227497 3.827758
O 3.829570 -0.227820 -3.722922
As -0.011708 -0.022745 -0.031755
H -3.971923 4.338357 -0.991605

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 79
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.106833 -2.559418 2.567397 0.4361414E+07
2 -0.112001 2.571116 2.569527 0.4361414E+07
3 2.575839 -2.555801 0.111037 0.4361414E+07
4 2.554102 2.574531 -0.115806 0.4361414E+07
5 -2.573383 -0.154560 -2.612958 0.4361415E+07
6 -2.581665 0.086416 2.557278 0.4361414E+07
7 2.553554 0.097845 -2.575805 0.4361414E+07
8 -0.121363 -2.630649 -2.580625 0.3882646E+07
9 0.098413 2.567691 -2.613357 0.3882646E+07
10 -2.529558 2.502530 0.080640 0.3882646E+07
11 -2.581919 -2.622133 -0.141517 0.3882646E+07
12 2.582251 -0.100612 2.586931 0.3882646E+07
13 0.961536 -0.979608 0.981567 0.3190233E+03
14 -0.991027 -1.003880 -1.008405 0.3190156E+03
15 0.975064 0.973128 -0.994526 0.3190237E+03
16 -1.003934 0.987589 0.935505 0.3189941E+03
17 -3.034447 -1.155092 1.222939 0.3188750E+03
18 3.037532 -1.139341 -1.125937 0.3188540E+03
19 -3.030522 1.098943 -1.168283 0.3188602E+03
20 3.020041 1.218345 1.142689 0.3188559E+03
21 1.226651 -1.151894 -3.034152 0.3188733E+03
22 1.134959 1.218442 3.041825 0.3188606E+03
23 -1.206322 1.122195 -3.056135 0.3188408E+03
24 -1.136941 -1.144583 3.040590 0.3188541E+03
25 -1.223495 3.076489 -1.183129 0.3188750E+03
26 -1.133710 -3.028725 1.205925 0.3188590E+03
27 1.136993 3.045015 1.153626 0.3188492E+03
28 1.217454 -3.033988 -1.135728 0.3188547E+03
29 3.455748 -1.548707 1.502776 0.3189135E+03
30 -3.466421 -1.517876 -1.571159 0.3189045E+03
31 3.425173 1.526286 -1.499810 0.3189290E+03
32 -3.449788 1.491664 1.579620 0.3189337E+03
33 1.495065 -1.551361 3.456488 0.3189141E+03
34 1.594505 1.493293 -3.465798 0.3189161E+03
35 -1.502553 1.510564 3.421258 0.3189258E+03
36 -1.558238 -1.523752 -3.489151 0.3189093E+03
37 -1.534505 -3.537277 -1.545252 0.3188711E+03
38 -1.518676 3.423633 1.546070 0.3189272E+03
39 1.533152 -3.424023 1.530512 0.3189228E+03
40 1.539917 3.446056 -1.501606 0.3189151E+03
41 -0.214240 -3.778949 3.775597 0.3192719E+03
42 0.254586 -3.839365 -3.840303 0.3191380E+03
43 -0.202152 3.795814 -3.870799 0.3191479E+03
44 0.192516 3.793231 3.776546 0.3192790E+03
45 3.788580 -3.770561 -0.208615 0.3192731E+03
46 3.762917 3.792013 0.208549 0.3192726E+03
47 -3.947681 3.797627 -0.179324 0.3186266E+03
48 -3.842445 -3.832006 0.229358 0.3191363E+03
49 -3.803067 0.203814 -3.801475 0.3192642E+03
50 -3.742477 -0.231395 3.820228 0.3192799E+03
51 3.823309 0.227497 3.827758 0.3191398E+03
52 3.829570 -0.227820 -3.722922 0.3192726E+03
53 -0.011708 -0.022745 -0.031755 0.4276083E+05
54 -3.971923 4.338357 -0.991605 0.4634654E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 2.953292 -0.152823 0.200792 0.5409883E-02 0.2174126E-01 0.5196412E-03 0.5284146E+00 -0.2473482E+01 0.4102227E-02 -0.2769139E-02 0.1333089E-02
56 -2.200515 1.171380 1.277096 0.2834778E-01 0.1107653E+00 0.1837848E-01 0.1639612E+01 -0.1097065E+02 0.2602805E-01 -0.2436478E-01 0.1663269E-02
57 -1.674075 0.492094 -0.574086 0.9116118E-02 0.3527489E-01 0.9960602E-03 0.7771368E+00 -0.1449898E+01 0.7021373E-02 -0.5224025E-02 0.1797348E-02
58 -2.196473 -1.434373 -1.086580 0.2631655E-01 0.1018005E+00 0.1330389E-01 0.1576079E+01 -0.2949384E+01 0.2365200E-01 -0.2185386E-01 0.1798140E-02
62 -2.963410 -0.247567 -0.184131 0.5264359E-02 0.2118540E-01 0.4554987E-03 0.5181861E+00 -0.1950931E+01 0.3988315E-02 -0.2680281E-02 0.1308034E-02
63 -1.689614 -0.574867 0.518426 0.8214427E-02 0.3123696E-01 0.7991348E-03 0.7377454E+00 -0.1475851E+01 0.6166365E-02 -0.4523490E-02 0.1642875E-02
66 0.536923 -1.683351 -0.566495 0.8540449E-02 0.3239674E-01 0.8690578E-03 0.7590080E+00 -0.1489659E+01 0.6424014E-02 -0.4748844E-02 0.1675171E-02
68 -0.536099 1.689659 -0.611592 0.8160354E-02 0.3069399E-01 0.7392901E-03 0.7425770E+00 -0.1427061E+01 0.6065359E-02 -0.4457220E-02 0.1608139E-02
71 -0.157111 -2.949294 -0.163907 0.5062636E-02 0.1972241E-01 0.4237569E-03 0.5215322E+00 -0.2430074E+01 0.3715646E-02 -0.2500690E-02 0.1214956E-02
75 -0.543403 0.535921 -1.699334 0.8482573E-02 0.3214766E-01 0.8476110E-03 0.7562693E+00 -0.1478161E+01 0.6370956E-02 -0.4704996E-02 0.1665960E-02
77 -0.567256 -1.683922 0.515651 0.8546856E-02 0.3268000E-01 0.8769585E-03 0.7533702E+00 -0.1479694E+01 0.6472505E-02 -0.4775011E-02 0.1697494E-02
78 -1.771814 1.752161 -1.783374 0.1178122E-01 0.5558290E-01 0.2062914E-02 0.7562337E+00 -0.1257377E+01 0.1101522E-01 -0.8134714E-02 0.2880506E-02
88 -1.290786 -2.237937 -1.208492 0.2529148E-01 0.9495167E-01 0.1360399E-01 0.1581495E+01 -0.1583867E+02 0.2208218E-01 -0.2042644E-01 0.1655741E-02
89 -1.756187 -1.763768 1.781977 0.1194130E-01 0.5861620E-01 0.2289844E-02 0.7334127E+00 -0.1257516E+01 0.1156061E-01 -0.8467171E-02 0.3093439E-02
94 -0.144527 -0.182308 -2.953490 0.4991995E-02 0.1979094E-01 0.4349752E-03 0.5076960E+00 -0.2692543E+01 0.3717147E-02 -0.2486560E-02 0.1230587E-02
96 1.750238 1.787746 1.765378 0.1199085E-01 0.5871193E-01 0.2290959E-02 0.7372875E+00 -0.1250158E+01 0.1158897E-01 -0.8499959E-02 0.3089012E-02
99 -1.264478 1.200754 2.154118 0.2686646E-01 0.1087853E+00 0.1740153E-01 0.1526606E+01 -0.9380119E+01 0.2505057E-01 -0.2290481E-01 0.2145765E-02
100 -0.103465 0.130637 2.966148 0.5407274E-02 0.2176046E-01 0.5922012E-03 0.5275243E+00 -0.7465668E+01 0.4105042E-02 -0.2769969E-02 0.1335073E-02
102 -1.119173 2.172091 1.338587 0.2865507E-01 0.1116644E+00 0.1784296E-01 0.1655901E+01 -0.5528267E+01 0.2631510E-01 -0.2471412E-01 0.1600985E-02
103 1.668873 -0.542363 -0.533116 0.8705419E-02 0.3361798E-01 0.9152778E-03 0.7551345E+00 -0.1462496E+01 0.6660752E-02 -0.4917007E-02 0.1743745E-02
108 -1.069893 -1.438793 -2.217268 0.2603933E-01 0.1003367E+00 0.1276240E-01 0.1571097E+01 -0.2816445E+01 0.2329105E-01 -0.2149794E-01 0.1793110E-02
111 0.125931 2.982287 -0.178914 0.5043543E-02 0.2017477E-01 0.4442426E-03 0.5066375E+00 -0.2411909E+01 0.3788349E-02 -0.2533006E-02 0.1255344E-02
112 -0.564936 -0.509967 1.663617 0.8330834E-02 0.3233442E-01 0.8289476E-03 0.7296180E+00 -0.1438028E+01 0.6372061E-02 -0.4660516E-02 0.1711544E-02
113 1.669379 0.531279 0.546287 0.8193976E-02 0.3143391E-01 0.7942822E-03 0.7300836E+00 -0.1454455E+01 0.6195209E-02 -0.4531941E-02 0.1663268E-02
116 0.188657 -0.151440 2.963797 0.5342246E-02 0.2147160E-01 0.5058962E-03 0.5239486E+00 -0.2465066E+01 0.4047350E-02 -0.2726801E-02 0.1320549E-02
119 1.410727 -1.044510 2.185785 0.2595141E-01 0.9999909E-01 0.1252777E-01 0.1567540E+01 -0.2709181E+01 0.2319787E-01 -0.2139598E-01 0.1801899E-02
123 0.537911 -0.577450 -1.689884 0.8500682E-02 0.3231635E-01 0.8635809E-03 0.7550002E+00 -0.1487906E+01 0.6402678E-02 -0.4726267E-02 0.1676411E-02
126 0.519876 0.554750 1.670255 0.7850186E-02 0.3004324E-01 0.7162711E-03 0.7112130E+00 -0.1439282E+01 0.5897503E-02 -0.4284198E-02 0.1613305E-02
128 0.517598 1.686973 0.512119 0.8204910E-02 0.3180087E-01 0.7965242E-03 0.7232645E+00 -0.1431290E+01 0.6258497E-02 -0.4566776E-02 0.1691721E-02
130 1.785631 -1.761741 -1.754589 0.1191689E-01 0.5842752E-01 0.2272919E-02 0.7332762E+00 -0.1255784E+01 0.1152307E-01 -0.8439252E-02 0.3083814E-02
135 1.056836 1.412522 -2.206830 0.2584915E-01 0.9917714E-01 0.1218396E-01 0.1570165E+01 -0.2613199E+01 0.2301805E-01 -0.2124180E-01 0.1776241E-02
145 2.175963 1.204384 -1.256906 0.2811696E-01 0.1153915E+00 0.1957070E-01 0.1552578E+01 -0.9522148E+01 0.2669668E-01 -0.2454548E-01 0.2151197E-02
148 1.265456 -2.177406 1.198990 0.2786994E-01 0.1136003E+00 0.1884440E-01 0.1554033E+01 -0.8288036E+01 0.2628916E-01 -0.2417824E-01 0.2110915E-02
149 1.039755 2.178954 -1.432589 0.2622611E-01 0.1012064E+00 0.1299425E-01 0.1576262E+01 -0.2808513E+01 0.2351473E-01 -0.2172785E-01 0.1786875E-02
150 2.950196 0.170745 -0.134350 0.5456798E-02 0.2218116E-01 0.5754742E-03 0.5254427E+00 -0.3526747E+01 0.4182482E-02 -0.2819674E-02 0.1362808E-02
151 2.005326 -1.979040 2.007186 0.1205459E-01 0.5438647E-01 0.1550028E-02 0.8029888E+00 -0.1044942E+01 0.1088407E-01 -0.8171517E-02 0.2712551E-02
157 2.177581 -1.057876 1.407817 0.2554810E-01 0.9796894E-01 0.1226497E-01 0.1558796E+01 -0.2898009E+01 0.2269122E-01 -0.2089021E-01 0.1801013E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -3.267713 3.196763 -0.083967 0.1428998E+00 0.5719856E+00 0.1137963E+01 0.4705591E+01 0.1138533E+00 0.2074780E+00 -0.2719596E+00 -0.6448162E-01
60 -1.733448 1.708634 0.495377 0.5475108E-01 0.2355102E+00 0.1436576E+00 0.2309889E+01 0.1880513E-01 0.6191848E-01 -0.6495940E-01 -0.3040918E-02
61 -3.032441 -0.879690 -2.046793 0.1468689E+00 0.5732417E+00 0.1129788E+01 0.4914640E+01 0.2389400E-01 0.2129268E+00 -0.2825432E+00 -0.6961637E-01
64 -1.997546 0.841053 2.997178 0.1286912E+00 0.5098012E+00 0.8564160E+00 0.4433978E+01 0.3267063E-01 0.1791522E+00 -0.2308540E+00 -0.5170186E-01
67 -3.237791 0.038307 -3.255001 0.2375739E+00 0.8691761E+00 0.3033436E+01 0.7224981E+01 0.2457901E-02 0.4065202E+00 -0.5957464E+00 -0.1892262E+00
70 -2.809654 -0.576924 1.840134 0.1654069E+00 0.6797849E+00 0.1535142E+01 0.5052402E+01 0.1029079E-01 0.2564036E+00 -0.3428609E+00 -0.8645736E-01
72 -3.209118 -0.084682 3.239870 0.2393331E+00 0.8721129E+00 0.3075206E+01 0.7289737E+01 0.2090286E-02 0.4102469E+00 -0.6024655E+00 -0.1922187E+00
73 -1.758551 0.529359 1.712504 0.4261096E-01 0.1708489E+00 0.6871251E-01 0.2096701E+01 0.1115268E-01 0.4340061E-01 -0.4408900E-01 -0.6883889E-03
74 -2.802718 0.510214 -1.843115 0.1325687E+00 0.5386124E+00 0.9446560E+00 0.4409662E+01 0.6349401E-02 0.1887312E+00 -0.2428093E+00 -0.5407807E-01
76 -3.031494 0.835972 2.029353 0.1521790E+00 0.5935988E+00 0.1221171E+01 0.5035524E+01 0.3646473E-01 0.2234782E+00 -0.2985567E+00 -0.7507848E-01
79 -0.851626 1.996804 3.004748 0.1425535E+00 0.5538596E+00 0.1057797E+01 0.4839975E+01 0.3401539E-01 0.2040044E+00 -0.2695439E+00 -0.6553948E-01
80 -2.782149 1.752175 -0.585986 0.1378602E+00 0.5880192E+00 0.1094643E+01 0.4311416E+01 0.1611816E-01 0.2036363E+00 -0.2602679E+00 -0.5663154E-01
81 -3.005220 1.960012 0.873608 0.1142460E+00 0.4724100E+00 0.7038955E+00 0.3923700E+01 0.1840371E-01 0.1559681E+00 -0.1938338E+00 -0.3786563E-01
82 -1.745799 -1.773125 -0.560897 0.4200218E-01 0.1811934E+00 0.7772127E-01 0.1930147E+01 0.1562359E-01 0.4477099E-01 -0.4424362E-01 0.5273690E-03
83 -2.017222 -3.095588 -0.885579 0.1302893E+00 0.5266715E+00 0.9212283E+00 0.4381149E+01 0.7613620E-02 0.1839213E+00 -0.2361748E+00 -0.5225346E-01
84 -1.812832 -2.826094 0.571231 0.1129215E+00 0.4875202E+00 0.7278352E+00 0.3728906E+01 0.2456651E-01 0.1569999E+00 -0.1921197E+00 -0.3511985E-01
87 -1.827736 2.797318 -0.593788 0.1529631E+00 0.6481102E+00 0.1364174E+01 0.4651667E+01 0.2001848E-01 0.2336347E+00 -0.3052419E+00 -0.7160719E-01
90 -1.985645 2.977365 0.857680 0.1220053E+00 0.4920319E+00 0.7961436E+00 0.4203242E+01 0.1720786E-01 0.1681774E+00 -0.2133468E+00 -0.4516939E-01
91 -2.022042 -0.884735 -3.063784 0.1535514E+00 0.5954124E+00 0.1240556E+01 0.5095867E+01 0.2830515E-01 0.2256580E+00 -0.3024629E+00 -0.7680489E-01
92 -1.746599 -0.568966 -1.774411 0.4493164E-01 0.1832462E+00 0.7959647E-01 0.2135495E+01 0.1527418E-01 0.4684609E-01 -0.4788063E-01 -0.1034541E-02
93 -1.810617 -0.568479 2.797668 0.1337823E+00 0.5597344E+00 0.9850840E+00 0.4308198E+01 0.9726093E-02 0.1937660E+00 -0.2475984E+00 -0.5383241E-01
97 -1.841524 0.525274 -2.834952 0.1476368E+00 0.6101440E+00 0.1207225E+01 0.4657703E+01 0.1292512E-01 0.2201019E+00 -0.2876678E+00 -0.6756590E-01
98 -0.542438 -1.777118 -1.753880 0.4258504E-01 0.1836977E+00 0.8032027E-01 0.1948070E+01 0.1608849E-01 0.4552696E-01 -0.4512948E-01 0.3974780E-03
101 -0.871060 -3.099424 -2.022396 0.1314819E+00 0.5317187E+00 0.9393118E+00 0.4405965E+01 0.9753363E-02 0.1862337E+00 -0.2395377E+00 -0.5330402E-01
104 -0.550526 1.746628 1.717255 0.4162660E-01 0.1673258E+00 0.6499257E-01 0.2059057E+01 0.1685777E-01 0.4224320E-01 -0.4265494E-01 -0.4117424E-03
105 -0.554894 -2.796017 1.836950 0.1556293E+00 0.6518857E+00 0.1368065E+01 0.4759858E+01 0.9616553E-02 0.2379344E+00 -0.3128974E+00 -0.7496300E-01
106 -0.879883 -2.036389 -3.047801 0.1133749E+00 0.4654977E+00 0.6941785E+00 0.3931489E+01 0.1150481E-01 0.1538371E+00 -0.1912997E+00 -0.3746265E-01
107 -0.555487 -1.803848 2.802723 0.1397186E+00 0.5756534E+00 0.1070367E+01 0.4503422E+01 0.9950074E-02 0.2039593E+00 -0.2640053E+00 -0.6004597E-01
109 -0.860220 3.010687 2.015688 0.1453244E+00 0.5759169E+00 0.1117608E+01 0.4806375E+01 0.3813577E-01 0.2113225E+00 -0.2786658E+00 -0.6734327E-01
110 -0.601127 2.829605 -1.854864 0.1159875E+00 0.4914764E+00 0.7590780E+00 0.3867786E+01 0.2798879E-02 0.1611180E+00 -0.1993668E+00 -0.3824886E-01
115 -0.484058 -0.495313 -0.502847 0.1869017E+00 0.5113102E+00 0.1370810E+01 0.8234128E+01 0.5209922E-02 0.2606431E+00 -0.3934587E+00 -0.1328156E+00
118 -0.045965 0.075483 2.965446 0.5408766E-02 0.2149204E-01 0.6213374E-03 0.5343582E+00 0.7312550E+01 0.4060525E-02 -0.2748041E-02 0.1312485E-02
120 0.523685 -1.733561 1.738191 0.4634901E-01 0.1885951E+00 0.8572833E-01 0.2185161E+01 0.1826976E-01 0.4860380E-01 -0.5005883E-01 -0.1455022E-02
121 -0.490069 0.463584 0.432073 0.1792205E+00 0.4743199E+00 0.1218661E+01 0.8276654E+01 0.4985845E-02 0.2426276E+00 -0.3666752E+00 -0.1240476E+00
124 0.079906 -3.280692 -3.257979 0.2151358E+00 0.8055417E+00 0.2492186E+01 0.6607639E+01 0.2455027E-02 0.3560373E+00 -0.5106892E+00 -0.1546519E+00
125 0.464181 0.456451 -0.495568 0.1850299E+00 0.5013886E+00 0.1332598E+01 0.8257374E+01 0.4484664E-02 0.2560711E+00 -0.3867951E+00 -0.1307240E+00
127 1.728137 1.738707 -0.545172 0.4437866E-01 0.1799146E+00 0.7666947E-01 0.2130610E+01 0.1821624E-01 0.4595775E-01 -0.4693685E-01 -0.9791064E-03
131 -0.065792 -3.218301 3.220189 0.2381185E+00 0.8724044E+00 0.3051867E+01 0.7225765E+01 0.5231078E-02 0.4080586E+00 -0.5980162E+00 -0.1899575E+00
132 0.587266 -2.832747 -1.812904 0.1154566E+00 0.4978399E+00 0.7631376E+00 0.3789261E+01 0.2201742E-01 0.1615752E+00 -0.1986904E+00 -0.3711523E-01
133 0.521457 1.730298 -1.764244 0.4151358E-01 0.1780852E+00 0.7524143E-01 0.1925908E+01 0.1539667E-01 0.4397153E-01 -0.4342175E-01 0.5497759E-03
134 0.553032 1.845036 2.807614 0.1562810E+00 0.6511379E+00 0.1376702E+01 0.4798630E+01 0.8362934E-02 0.2387134E+00 -0.3146423E+00 -0.7592892E-01
136 0.864274 -3.000597 2.006111 0.1358665E+00 0.5288725E+00 0.9534209E+00 0.4678604E+01 0.3794611E-01 0.1912448E+00 -0.2502715E+00 -0.5902667E-01
137 0.590899 -1.846913 -2.810071 0.1037182E+00 0.4537558E+00 0.6126729E+00 0.3477087E+01 0.2080298E-01 0.1413655E+00 -0.1692920E+00 -0.2792654E-01
138 0.845949 -2.011321 3.024176 0.1474299E+00 0.5819267E+00 0.1148796E+01 0.4872151E+01 0.2793506E-01 0.2151226E+00 -0.2847635E+00 -0.6964089E-01
139 1.732407 -0.526037 1.744198 0.4045272E-01 0.1739306E+00 0.7098993E-01 0.1888644E+01 0.1401995E-01 0.4267564E-01 -0.4186863E-01 0.8070116E-03
140 0.553177 2.806159 1.813549 0.1380988E+00 0.5721387E+00 0.1045310E+01 0.4443876E+01 0.1183356E-01 0.2012945E+00 -0.2595543E+00 -0.5825982E-01
141 0.860120 3.019330 -2.016964 0.1158630E+00 0.4738507E+00 0.7257367E+00 0.4004483E+01 0.7083529E-02 0.1580387E+00 -0.1976148E+00 -0.3957606E-01
142 0.456445 -0.484454 0.456757 0.1853682E+00 0.5008950E+00 0.1333942E+01 0.8290711E+01 0.3498740E-02 0.2565148E+00 -0.3878059E+00 -0.1312911E+00
144 1.729151 0.525239 -1.748638 0.4614859E-01 0.1867604E+00 0.8421385E-01 0.2190748E+01 0.1178953E-01 0.4817444E-01 -0.4965878E-01 -0.1484343E-02
146 1.812969 0.597994 2.816876 0.1153967E+00 0.5011990E+00 0.7682513E+00 0.3760611E+01 0.1863415E-01 0.1620671E+00 -0.1988344E+00 -0.3676735E-01
147 1.847235 -2.797199 -0.553757 0.1539558E+00 0.6454188E+00 0.1337975E+01 0.4721698E+01 0.9442512E-02 0.2345478E+00 -0.3077410E+00 -0.7319313E-01
152 2.011235 -2.998870 0.864805 0.1359494E+00 0.5297739E+00 0.9553995E+00 0.4675392E+01 0.3750030E-01 0.1914999E+00 -0.2505562E+00 -0.5905638E-01
154 1.733334 -1.732451 0.536168 0.4418561E-01 0.1780394E+00 0.7538064E-01 0.2137462E+01 0.1535378E-01 0.4552959E-01 -0.4654933E-01 -0.1019735E-02
155 1.798387 2.807646 0.559468 0.1334630E+00 0.5530561E+00 0.9718611E+00 0.4342887E+01 0.1098518E-01 0.1922535E+00 -0.2462430E+00 -0.5398950E-01
156 2.002465 3.022322 -0.853692 0.1497482E+00 0.5919329E+00 0.1189866E+01 0.4915979E+01 0.3191224E-01 0.2199026E+00 -0.2918219E+00 -0.7191934E-01
158 1.998083 -0.867426 3.034519 0.1188972E+00 0.4875351E+00 0.7695510E+00 0.4063433E+01 0.1079394E-01 0.1638003E+00 -0.2057168E+00 -0.4191649E-01
159 1.840495 -0.569872 -2.806746 0.1647134E+00 0.6771106E+00 0.1522921E+01 0.5036959E+01 0.9270959E-02 0.2549592E+00 -0.3406407E+00 -0.8568154E-01
160 2.794390 -0.559884 -1.802610 0.1311039E+00 0.5492331E+00 0.9440608E+00 0.4245045E+01 0.9204799E-02 0.1886855E+00 -0.2400627E+00 -0.5137722E-01
161 2.804962 -1.798866 -0.547846 0.1418692E+00 0.5845382E+00 0.1105466E+01 0.4549328E+01 0.1094510E-01 0.2082254E+00 -0.2703162E+00 -0.6209082E-01
162 3.027744 -2.008318 0.852198 0.1481290E+00 0.5854873E+00 0.1162883E+01 0.4880855E+01 0.2707470E-01 0.2166512E+00 -0.2869305E+00 -0.7027934E-01
163 3.000112 2.006387 -0.851798 0.1437015E+00 0.5564759E+00 0.1074831E+01 0.4882049E+01 0.3689614E-01 0.2059436E+00 -0.2727682E+00 -0.6682462E-01
164 2.788564 1.847118 0.554950 0.1529472E+00 0.6378129E+00 0.1314279E+01 0.4725949E+01 0.8596522E-02 0.2318968E+00 -0.3043404E+00 -0.7244357E-01
165 3.031973 -0.866243 2.004370 0.1193204E+00 0.4901026E+00 0.7774135E+00 0.4066154E+01 0.1105730E-01 0.1647185E+00 -0.2069113E+00 -0.4219282E-01
166 2.951625 0.051232 -0.009783 0.5472135E-02 0.2163419E-01 0.6454289E-03 0.5412532E+00 0.3411039E+01 0.4093598E-02 -0.2778648E-02 0.1314950E-02
167 3.243051 -0.077281 -3.195570 0.2381168E+00 0.8724243E+00 0.3051211E+01 0.7225513E+01 0.1997441E-02 0.4080588E+00 -0.5980114E+00 -0.1899527E+00
168 3.249644 0.075042 3.254192 0.2153920E+00 0.8044593E+00 0.2493483E+01 0.6629665E+01 0.1853028E-02 0.3562972E+00 -0.5114796E+00 -0.1551824E+00
169 2.802961 0.598006 1.818806 0.1173386E+00 0.5084588E+00 0.7934230E+00 0.3811469E+01 0.1918095E-01 0.1654921E+00 -0.2038695E+00 -0.3837738E-01
170 2.997550 0.854189 -1.993375 0.1273086E+00 0.5029773E+00 0.8351519E+00 0.4413952E+01 0.3429746E-01 0.1763344E+00 -0.2269246E+00 -0.5059013E-01
171 3.231210 -3.212213 -0.060898 0.2384451E+00 0.8703509E+00 0.3052311E+01 0.7259377E+01 0.4528561E-02 0.4083171E+00 -0.5990464E+00 -0.1907293E+00
172 -3.964338 4.214744 -0.808324 0.3359770E+00 -0.1746450E+01 0.6365204E+01 -0.6406777E+01 0.1071640E-02 0.1751381E+00 -0.7868888E+00 -0.6117507E+00
173 -3.259716 -3.272797 0.057003 0.2149586E+00 0.8042912E+00 0.2486654E+01 0.6608830E+01 0.1996333E-02 0.3555245E+00 -0.5099762E+00 -0.1544517E+00
174 -3.036966 -2.028588 -0.897024 0.1186684E+00 0.4848556E+00 0.7628121E+00 0.4072797E+01 0.1468749E-01 0.1630892E+00 -0.2049645E+00 -0.4187530E-01
175 -2.810719 -1.844722 0.579338 0.1030469E+00 0.4512545E+00 0.6050812E+00 0.3458732E+01 0.2075076E-01 0.1402411E+00 -0.1676686E+00 -0.2742747E-01
176 0.051910 3.231695 3.221928 0.2394185E+00 0.8702906E+00 0.3071742E+01 0.7309342E+01 0.3601596E-02 0.4101006E+00 -0.6026285E+00 -0.1925279E+00
177 -0.593766 1.798866 -2.835872 0.1197234E+00 0.5170882E+00 0.8223867E+00 0.3875671E+01 0.1630917E-01 0.1696840E+00 -0.2100960E+00 -0.4041197E-01
178 -0.062412 3.228240 -3.289655 0.2165651E+00 0.8102139E+00 0.2527914E+01 0.6642437E+01 0.2318093E-02 0.3592771E+00 -0.5160007E+00 -0.1567236E+00
179 0.888264 1.990911 -3.051051 0.1129716E+00 0.4668367E+00 0.6934746E+00 0.3896998E+01 0.1296477E-01 0.1536087E+00 -0.1905082E+00 -0.3689952E-01
180 2.032351 0.842819 -3.034266 0.1549682E+00 0.6016451E+00 0.1266929E+01 0.5120869E+01 0.2938222E-01 0.2286469E+00 -0.3068826E+00 -0.7823564E-01
181 3.207306 3.232408 0.058663 0.2384004E+00 0.8705249E+00 0.3052253E+01 0.7255659E+01 0.4786112E-02 0.4082638E+00 -0.5988964E+00 -0.1906326E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -2.342187 -0.080503 -0.020574 0.4588946E-02 0.1864453E-01 0.1616715E-03 0.4683637E+00 -0.3945803E+00 0.3471273E-02 -0.2281413E-02 0.1189860E-02
69 -1.092953 1.123326 -1.163547 0.5147347E-02 0.1920125E-01 0.1345728E-03 0.5507097E+00 -0.2198965E+00 0.3640805E-02 -0.2481297E-02 0.1159508E-02
85 0.006815 2.356275 -0.061682 0.4340170E-02 0.1750862E-01 0.1401459E-03 0.4545056E+00 -0.3215097E+00 0.3249677E-02 -0.2122199E-02 0.1127478E-02
86 -1.132364 -1.115603 1.108602 0.4997679E-02 0.1909927E-01 0.1336592E-03 0.5270806E+00 -0.1722558E+00 0.3602663E-02 -0.2430510E-02 0.1172153E-02
95 -0.003635 -0.026208 -2.373965 0.4404836E-02 0.1762679E-01 0.1498034E-03 0.4627250E+00 -0.2941800E+00 0.3277646E-02 -0.2148595E-02 0.1129051E-02
114 -0.016321 -2.357399 -0.024066 0.4455494E-02 0.1787982E-01 0.1520180E-03 0.4649538E+00 -0.3150855E+00 0.3326357E-02 -0.2182759E-02 0.1143598E-02
117 -0.013722 0.043994 2.299223 0.4425614E-02 0.1789995E-01 0.1406579E-03 0.4592514E+00 -0.2837721E+00 0.3325850E-02 -0.2176711E-02 0.1149139E-02
122 1.116614 -1.134174 -1.133108 0.5128729E-02 0.1955955E-01 0.1393871E-03 0.5373665E+00 -0.1409562E+00 0.3697869E-02 -0.2505850E-02 0.1192019E-02
129 1.090426 1.110351 1.114512 0.4817770E-02 0.1840462E-01 0.1240035E-03 0.5145527E+00 -0.7898655E-01 0.3462025E-02 -0.2322897E-02 0.1139129E-02
143 2.310073 0.010167 0.027546 0.4553993E-02 0.1847938E-01 0.1541531E-03 0.4665659E+00 -0.3106923E+00 0.3439141E-02 -0.2258436E-02 0.1180705E-02
153 1.972043 -1.944368 1.973768 0.1205207E-01 0.5415366E-01 0.1404111E-02 0.8061606E+00 -0.9480602E+00 0.1084463E-01 -0.8150850E-02 0.2693782E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.396075 2.397907 30
2 107 1 24 1.942329 1.942740 25
3 105 1 26 1.900738 1.901065 25
4 138 1 33 1.932318 1.932882 28
5 136 1 39 1.963939 1.964530 26
6 131 1 41 1.746451 1.746458 23
7 98 2 14 2.423752 2.425718 27
8 137 2 21 2.051718 2.051902 26
9 132 2 28 2.010682 2.010955 26
10 106 2 36 2.028608 2.028931 25
11 101 2 37 1.972547 1.972883 25
12 124 2 42 1.785810 1.785820 24
13 133 3 15 2.435521 2.437530 29
14 177 3 23 1.996959 1.997259 28
15 110 3 25 2.012926 2.013044 25
16 179 3 34 2.029600 2.029919 26
17 141 3 40 2.021250 2.021562 27
18 178 3 43 1.783196 1.783200 23
19 104 4 16 2.443998 2.445443 27
20 134 4 22 1.899395 1.899730 27
21 140 4 27 1.946623 1.947071 28
22 79 4 35 1.945212 1.945785 25
23 109 4 38 1.937263 1.937687 25
24 176 4 44 1.744474 1.744483 24
25 154 5 13 2.418301 2.419854 27
26 161 5 18 1.936394 1.936816 25
27 147 5 28 1.904809 1.905139 25
28 162 5 29 1.930133 1.930692 25
29 152 5 39 1.963649 1.964246 24
30 171 5 45 1.746013 1.746020 23
31 127 6 15 2.414540 2.416219 30
32 164 6 20 1.907917 1.908265 26
33 155 6 27 1.959849 1.960278 26
34 163 6 31 1.942434 1.942996 25
35 156 6 40 1.925765 1.926321 25
36 181 6 46 1.746054 1.746063 23
37 60 7 16 2.313735 2.315396 27
38 80 7 19 1.944435 1.944820 24
39 87 7 25 1.905870 1.906153 24
40 81 7 32 2.028698 2.029014 24
41 90 7 38 2.004444 2.004825 26
42 59 7 47 1.938022 1.939518 24
43 82 8 14 2.429233 2.431179 27
44 175 8 17 2.053955 2.054142 26
45 84 8 26 2.019461 2.019740 25
46 174 8 30 2.011369 2.011774 26
47 83 8 37 1.976116 1.976446 25
48 173 8 48 1.786133 1.786143 24
49 92 9 14 2.408274 2.410132 27
50 74 9 19 1.966553 1.966842 25
51 97 9 23 1.922334 1.922679 25
52 61 9 30 1.934292 1.934843 25
53 91 9 36 1.916487 1.916991 25
54 67 9 49 1.747320 1.747328 21
55 73 10 16 2.435466 2.436838 27
56 70 10 17 1.877981 1.878268 24
57 93 10 24 1.958616 1.959046 24
58 76 10 32 1.919421 1.919755 24
59 64 10 35 1.984727 1.985356 26
60 72 10 50 1.744572 1.744582 22
61 139 11 13 2.444697 2.446704 30
62 169 11 20 2.004281 2.004543 27
63 146 11 22 2.010344 2.010598 25
64 165 11 29 2.008822 2.009187 25
65 158 11 33 2.010665 2.011036 25
66 168 11 51 1.785366 1.785368 25
67 144 12 15 2.399625 2.401365 27
68 160 12 18 1.966464 1.966880 24
69 159 12 21 1.879522 1.879808 24
70 170 12 31 1.989455 1.990086 28
71 180 12 34 1.912888 1.913376 26
72 167 12 52 1.746468 1.746477 23
73 142 13 53 1.699886 1.699889 21
74 115 14 53 1.695740 1.695742 23
75 125 15 53 1.700708 1.700712 23
76 121 16 53 1.714900 1.714908 24
77 166 18 20 3.271950 3.276891 35
78 118 22 24 3.278021 3.284978 35
79 172 47 54 0.976103 0.976253 21

Timing

Factor
Cpu 310263.02
System 705.71
Elapsed 312740.85


Report data Creative Commons License
This HTML file Creative Commons License