GENERAL INFO

Title: /AsTaW As01Ta05W04O34-1H-iso-163448
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114765
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO34Ta5W4
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: -13
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 0.55
System 0.03
Elapsed 1.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.04
Elapsed 2.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.71
System 0.02
Elapsed 1.10

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -286.7897 eV
Kinetic Energy 353.6524 eV
Coulomb (Steric+OrbInt) Energy 124.3342 eV
XC Energy -394.3220 eV
Solvation -208.0421 eV
Total Bonding Energy -411.1671 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000051524
Orthogonalized Fragments: 0.00034388689297
SCF: 0.00025408664118

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
-32.15774739 -15.84327290 -11.89502855 37.77064625

Quadrupole moment

XX YY ZZ XY XZ YZ
106.98813810 100.77291507 -8.65602441 10.09145425 1.36339266 -117.07959235

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.102755 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.012 41.087 214.367 304.466
Internal Energy (kcal.mol-1): 0.889 0.889 104.739 106.516
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 189.429 195.391
G (kJ.mol-1 // kcal.mol-1) -39603.3 // -9465.4

QTAIM

Geometry in the CP search

Atom x y z
Ta 1.834141 -2.712151 1.782060
Ta 1.726559 2.516489 1.941380
Ta -1.727893 2.630425 1.957295
Ta -0.168148 -0.028525 3.683131
Ta -0.157925 -0.013353 -3.619168
O 2.831010 -3.652246 -2.894123
O 2.850767 3.819083 -2.490972
O -2.790916 3.996134 2.566863
O 1.270393 -1.147677 0.005938
O -1.572354 -1.161488 0.015288
O -0.147833 0.866056 -1.391458
O -0.112766 0.867425 1.409847
O -1.584121 -1.187008 3.512629
O 1.221718 -1.275643 -2.865762
O -3.219165 1.382118 1.318298
O 2.973383 1.189938 -1.325520
O -1.562583 -1.183681 -3.501200
O 3.030765 1.154804 1.275078
O -3.165882 1.391806 -1.491777
O 1.212019 -1.281844 2.976054
O -1.621165 3.040568 -0.068024
O 0.328169 -3.753626 1.804664
O 1.590311 2.984974 -0.044963
O 0.303737 -3.588837 -1.761020
O 3.553716 -1.397653 -1.397633
O 0.213559 -0.102705 -5.431635
O 1.424408 1.542709 -3.450264
O -1.453511 1.614931 3.583516
O 3.652354 -1.415625 1.308782
O -1.367259 1.639687 -3.551762
O 1.374211 1.540095 3.544964
O 0.125679 -0.127339 5.514116
O 0.015163 3.550236 2.126730
O 2.428730 -3.450124 -0.065963
O 0.044930 3.450550 -2.164150
O 2.947382 -3.689107 2.897699
O 5.425227 0.301103 -0.086559
O -2.720736 3.949727 -2.556109
O 2.906602 3.805178 2.518433
W -1.827079 2.541897 -1.890605
W 1.847439 -2.690866 -1.734527
W 1.718826 2.559985 -1.901196
W 3.685918 -0.123937 -0.015507
As -0.225906 -0.202593 0.018455
H -3.136573 1.242610 0.336777

Total CPs

Type CP Number
3,-3 45
3,+1 27
3,-1 63
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.834141 -2.712151 1.782060 0.3882647E+07
2 1.726559 2.516489 1.941380 0.3882647E+07
3 -1.727893 2.630425 1.957295 0.3882647E+07
4 -0.168148 -0.028525 3.683131 0.3882647E+07
5 -0.157925 -0.013353 -3.619168 0.3882647E+07
6 2.831010 -3.652246 -2.894123 0.3190676E+03
7 2.850767 3.819083 -2.490972 0.3190760E+03
8 -2.790916 3.996134 2.566863 0.3189938E+03
9 1.270393 -1.147677 0.005938 0.3190385E+03
10 -1.572354 -1.161488 0.015288 0.3191452E+03
11 -0.147833 0.866056 -1.391458 0.3190209E+03
12 -0.112766 0.867425 1.409847 0.3189909E+03
13 -1.584121 -1.187008 3.512629 0.3190087E+03
14 1.221718 -1.275643 -2.865762 0.3188013E+03
15 -3.219165 1.382118 1.318298 0.3186273E+03
16 2.973383 1.189938 -1.325520 0.3188540E+03
17 -1.562583 -1.183681 -3.501200 0.3190207E+03
18 3.030765 1.154804 1.275078 0.3188307E+03
19 -3.165882 1.391806 -1.491777 0.3191049E+03
20 1.212019 -1.281844 2.976054 0.3187644E+03
21 -1.621165 3.040568 -0.068024 0.3188475E+03
22 0.328169 -3.753626 1.804664 0.3190091E+03
23 1.590311 2.984974 -0.044963 0.3188687E+03
24 0.303737 -3.588837 -1.761020 0.3191352E+03
25 3.553716 -1.397653 -1.397633 0.3189414E+03
26 0.213559 -0.102705 -5.431635 0.3189649E+03
27 1.424408 1.542709 -3.450264 0.3189592E+03
28 -1.453511 1.614931 3.583516 0.3188302E+03
29 3.652354 -1.415625 1.308782 0.3189915E+03
30 -1.367259 1.639687 -3.551762 0.3188500E+03
31 1.374211 1.540095 3.544964 0.3188904E+03
32 0.125679 -0.127339 5.514116 0.3189500E+03
33 0.015163 3.550236 2.126730 0.3188293E+03
34 2.428730 -3.450124 -0.065963 0.3188586E+03
35 0.044930 3.450550 -2.164150 0.3189065E+03
36 2.947382 -3.689107 2.897699 0.3189556E+03
37 5.425227 0.301103 -0.086559 0.3190798E+03
38 -2.720736 3.949727 -2.556109 0.3190769E+03
39 2.906602 3.805178 2.518433 0.3189813E+03
40 -1.827079 2.541897 -1.890605 0.4361415E+07
41 1.847439 -2.690866 -1.734527 0.4361415E+07
42 1.718826 2.559985 -1.901196 0.4361415E+07
43 3.685918 -0.123937 -0.015507 0.4361415E+07
44 -0.225906 -0.202593 0.018455 0.4276105E+05
45 -3.136573 1.242610 0.336777 0.4490595E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.399298 0.382993 -0.232061 0.4912279E-02 0.1654205E-01 0.2569592E-03 0.5913288E+00 -0.1689573E+01 0.3164582E-02 -0.2193653E-02 0.9709294E-03
50 -0.671014 1.023857 2.598164 0.2381505E-01 0.8594503E-01 0.9742314E-02 0.1580562E+01 -0.3170907E+01 0.1998423E-01 -0.1848221E-01 0.1502025E-02
52 -2.607224 1.923316 -0.109386 0.1392782E-01 0.6135256E-01 0.3071477E-02 0.9055636E+00 -0.1472460E+01 0.1254037E-01 -0.9742601E-02 0.2797770E-02
55 0.110319 2.159535 1.754515 0.2098091E-01 0.7163714E-01 0.6958241E-02 0.1535261E+01 -0.3690037E+01 0.1652209E-01 -0.1513490E-01 0.1387190E-02
57 -0.017386 2.130279 -1.748106 0.2230590E-01 0.8502110E-01 0.1009863E-01 0.1432582E+01 -0.4873974E+01 0.1924517E-01 -0.1723507E-01 0.2010104E-02
58 -0.015625 3.000426 -0.306791 0.6070804E-02 0.2499779E-01 0.7037548E-03 0.5569146E+00 -0.2646136E+01 0.4746366E-02 -0.3243285E-02 0.1503081E-02
59 -0.017596 3.023216 0.300979 0.5912518E-02 0.2344663E-01 0.5567328E-03 0.5681812E+00 -0.1915201E+01 0.4462853E-02 -0.3064047E-02 0.1398805E-02
60 -2.070200 0.363101 -0.732359 0.5312171E-02 0.1843404E-01 0.4047941E-03 0.6045694E+00 -0.3615705E+01 0.3536700E-02 -0.2464891E-02 0.1071809E-02
62 -1.896742 0.491950 0.732366 0.5820959E-02 0.2053637E-01 0.4117383E-03 0.6320435E+00 -0.1789595E+01 0.3963557E-02 -0.2793021E-02 0.1170536E-02
66 0.008370 2.057496 -2.952200 0.1139345E-01 0.5117962E-01 0.1606257E-02 0.7767385E+00 -0.1188533E+01 0.1018632E-01 -0.7577734E-02 0.2608586E-02
68 -0.834524 1.611546 0.028111 0.7692972E-02 0.3000929E-01 0.6859027E-03 0.6884109E+00 -0.1394217E+01 0.5862328E-02 -0.4222334E-02 0.1639994E-02
71 -0.033752 2.055703 2.921968 0.1093055E-01 0.4214622E-01 0.1067138E-02 0.8802196E+00 -0.1164388E+01 0.8570118E-02 -0.6603679E-02 0.1966438E-02
73 -0.666852 1.040042 -2.562280 0.2630311E-01 0.9958701E-01 0.1319638E-01 0.1609740E+01 -0.3320893E+01 0.2327738E-01 -0.2165802E-01 0.1619367E-02
76 1.514823 0.436497 -0.820300 0.5689046E-02 0.2151305E-01 0.3482186E-03 0.5807335E+00 -0.1382485E+01 0.4106064E-02 -0.2833866E-02 0.1272198E-02
77 1.536534 0.432881 0.818932 0.5802033E-02 0.2178882E-01 0.3568030E-03 0.5924884E+00 -0.1382069E+01 0.4169371E-02 -0.2891537E-02 0.1277834E-02
86 2.115065 -0.073047 2.097516 0.4017367E-02 0.1526685E-01 0.2780756E-03 0.4582469E+00 -0.4683945E+01 0.2835975E-02 -0.1855237E-02 0.9807383E-03
89 0.644719 -0.648782 -1.522340 0.8708393E-02 0.3424254E-01 0.9331552E-03 0.7417835E+00 -0.1441308E+01 0.6765447E-02 -0.4970258E-02 0.1795189E-02
91 0.666639 -0.681575 1.568094 0.8148167E-02 0.3101023E-01 0.7649697E-03 0.7331755E+00 -0.1440576E+01 0.6115703E-02 -0.4478848E-02 0.1636855E-02
93 2.398826 -1.242574 -0.666931 0.2212011E-01 0.8599051E-01 0.1062716E-01 0.1396823E+01 -0.7006009E+01 0.1933648E-01 -0.1717534E-01 0.2161144E-02
95 1.775228 -2.306880 0.308246 0.2590374E-01 0.9764695E-01 0.1141207E-01 0.1600388E+01 -0.2366590E+01 0.2278587E-01 -0.2116000E-01 0.1625869E-02
101 0.629022 1.611688 0.001993 0.6546653E-02 0.2527382E-01 0.4779584E-03 0.6246563E+00 -0.1377729E+01 0.4870114E-02 -0.3421773E-02 0.1448341E-02
103 0.509400 1.009727 -2.550566 0.2207725E-01 0.8081433E-01 0.8361968E-02 0.1481494E+01 -0.2900857E+01 0.1845764E-01 -0.1671169E-01 0.1745947E-02
104 0.476583 0.979366 2.612515 0.2189124E-01 0.7748157E-01 0.7509301E-02 0.1523581E+01 -0.2683133E+01 0.1783232E-01 -0.1629425E-01 0.1538072E-02
110 2.035601 0.032960 -2.144879 0.4467629E-02 0.1769005E-01 0.3676368E-03 0.4720769E+00 -0.3775697E+01 0.3296302E-02 -0.2170092E-02 0.1126210E-02
118 2.516131 1.779455 -0.006058 0.1224385E-01 0.5958678E-01 0.2363788E-02 0.7521885E+00 -0.1251182E+01 0.1179865E-01 -0.8700606E-02 0.3098045E-02
122 2.322020 -1.484816 0.818746 0.1972253E-01 0.7095475E-01 0.6116621E-02 0.1398200E+01 -0.2523483E+01 0.1595950E-01 -0.1418031E-01 0.1779190E-02
128 3.064133 -2.050969 -0.016038 0.1150273E-01 0.5195840E-01 0.1734547E-02 0.7773657E+00 -0.1228826E+01 0.1034268E-01 -0.7695756E-02 0.2646921E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.316692 0.220886 0.554591 0.6355970E-02 0.2208843E-01 0.7863437E-03 0.6803797E+00 0.1146183E+00 0.4307593E-02 -0.3093079E-02 0.1214514E-02
48 -2.202477 0.288414 -0.692489 0.5325075E-02 0.1819041E-01 0.4638274E-03 0.6151487E+00 0.1903389E+01 0.3497978E-02 -0.2448352E-02 0.1049626E-02
49 -2.296843 3.361622 2.284415 0.1888504E+00 0.7195664E+00 0.1926325E+01 0.5953043E+01 0.6317112E-02 0.2984115E+00 -0.4169313E+00 -0.1185199E+00
51 -2.543243 1.921533 -1.674507 0.2019762E+00 0.7867914E+00 0.2247934E+01 0.6089581E+01 0.1538555E-01 0.3307665E+00 -0.4648351E+00 -0.1340686E+00
53 -2.505972 1.973858 1.603676 0.1113129E+00 0.4409830E+00 0.6497292E+00 0.4025009E+01 0.9759771E-01 0.1474539E+00 -0.1846620E+00 -0.3720811E-01
54 -3.150885 1.317036 -0.289633 0.3357594E-01 0.1036015E+00 0.4383860E-01 0.2324310E+01 0.9346262E-02 0.2730034E-01 -0.2870029E-01 -0.1399957E-02
56 -2.306808 3.299347 -2.249410 0.2094959E+00 0.7757851E+00 0.2343572E+01 0.6563937E+01 0.8478558E-02 0.3414727E+00 -0.4889991E+00 -0.1475264E+00
63 -1.713470 2.795837 -0.915927 0.1568180E+00 0.6375261E+00 0.1356102E+01 0.4929184E+01 0.1149297E-01 0.2371911E+00 -0.3150008E+00 -0.7780962E-01
64 -1.674221 2.836196 0.886341 0.1001839E+00 0.4293353E+00 0.5540725E+00 0.3468538E+01 0.1834114E-01 0.1336044E+00 -0.1598751E+00 -0.2627063E-01
65 -0.838908 0.837814 3.620791 0.9794473E-01 0.3960222E+00 0.4958466E+00 0.3621280E+01 0.7298647E-02 0.1257582E+00 -0.1525108E+00 -0.2675261E-01
67 -0.976100 1.671144 -1.611081 0.4480741E-01 0.1660741E+00 0.7123339E-01 0.2345458E+01 0.3621446E-01 0.4390901E-01 -0.4629949E-01 -0.2390482E-02
69 -0.158564 0.406306 -2.455896 0.4650230E-01 0.1886398E+00 0.9285148E-01 0.2196699E+01 0.1598162E-01 0.4870600E-01 -0.5025206E-01 -0.1546052E-02
70 -0.911550 1.712268 1.646147 0.4064776E-01 0.1639711E+00 0.6670269E-01 0.2019482E+01 0.3055974E-01 0.4112589E-01 -0.4125900E-01 -0.1331057E-03
72 -1.570304 2.053665 -2.764489 0.1429495E+00 0.5557112E+00 0.1061937E+01 0.4846206E+01 0.3507578E-01 0.2048307E+00 -0.2707335E+00 -0.6590286E-01
78 -0.791750 0.859290 -3.572671 0.1079068E+00 0.4373933E+00 0.6183235E+00 0.3853209E+01 0.2514576E-01 0.1431225E+00 -0.1768968E+00 -0.3377422E-01
79 -0.911770 -0.639430 -3.556204 0.1895675E+00 0.7503148E+00 0.2002309E+01 0.5745256E+01 0.5451088E-02 0.3046671E+00 -0.4217554E+00 -0.1170884E+00
80 -0.880927 -0.668746 0.017004 0.2043227E+00 0.5928878E+00 0.1692947E+01 0.8238249E+01 0.2052607E-02 0.3023295E+00 -0.4564371E+00 -0.1541076E+00
81 -0.928315 -0.647552 3.591852 0.1869462E+00 0.7427386E+00 0.1951757E+01 0.5670720E+01 0.3432939E-02 0.2992841E+00 -0.4128834E+00 -0.1135994E+00
82 -0.834836 3.006769 -2.029292 0.9735160E-01 0.3884618E+00 0.4632974E+00 0.3654573E+01 0.2446080E-01 0.1238962E+00 -0.1506770E+00 -0.2678077E-01
83 -0.798605 3.109528 2.042118 0.1296438E+00 0.5292831E+00 0.9195165E+00 0.4323593E+01 0.2225270E-01 0.1835641E+00 -0.2348073E+00 -0.5124327E-01
85 -0.016094 2.995123 -0.087252 0.6116107E-02 0.2408742E-01 0.8469025E-03 0.5851691E+00 0.1927989E+01 0.4601870E-02 -0.3181886E-02 0.1419984E-02
88 0.566259 -0.681993 -3.212207 0.1133701E+00 0.4896025E+00 0.7349387E+00 0.3737664E+01 0.5350348E-02 0.1578492E+00 -0.1932977E+00 -0.3544853E-01
90 0.494033 -0.656074 0.010812 0.1593178E+00 0.3625759E+00 0.8108236E+00 0.8898591E+01 0.4991154E-02 0.1948633E+00 -0.2990826E+00 -0.1042193E+00
92 0.558181 -0.693145 3.301935 0.1214898E+00 0.5107886E+00 0.8277058E+00 0.4020423E+01 0.7152536E-02 0.1706975E+00 -0.2136979E+00 -0.4300038E-01
94 0.041583 -0.059255 -4.588734 0.1807640E+00 0.6882910E+00 0.1754098E+01 0.5785769E+01 0.2340854E-01 0.2806440E+00 -0.3892153E+00 -0.1085713E+00
96 1.509305 -1.902011 0.882022 0.4221020E-01 0.1707315E+00 0.7393225E-01 0.2065357E+01 0.1606385E-01 0.4314781E-01 -0.4361275E-01 -0.4649392E-03
97 -0.010399 -0.079905 4.662311 0.1786456E+00 0.6758765E+00 0.1703301E+01 0.5777410E+01 0.2175012E-01 0.2753467E+00 -0.3817244E+00 -0.1063776E+00
99 0.820105 3.020992 -2.034574 0.1545206E+00 0.6015048E+00 0.1263993E+01 0.5097433E+01 0.3523222E-01 0.2280062E+00 -0.3056363E+00 -0.7763004E-01
100 0.816037 3.054906 2.033875 0.1200201E+00 0.4897721E+00 0.7796202E+00 0.4108744E+01 0.5431878E-02 0.1654765E+00 -0.2085100E+00 -0.4303349E-01
102 1.016100 -3.173658 -1.746793 0.2138697E+00 0.8339528E+00 0.2549253E+01 0.6320047E+01 0.3897998E-02 0.3586014E+00 -0.5087145E+00 -0.1501131E+00
105 0.639689 0.794461 3.600739 0.7443256E-01 0.3089850E+00 0.2740533E+00 0.2937294E+01 0.5704548E-02 0.8931331E-01 -0.1013804E+00 -0.1206707E-01
106 0.670771 0.802163 -3.520363 0.7002267E-01 0.2942403E+00 0.2439474E+00 0.2785964E+01 0.1791018E-01 0.8319601E-01 -0.9283193E-01 -0.9635926E-02
107 0.769999 1.684811 -1.629620 0.3177360E-01 0.1159724E+00 0.2992505E-01 0.1893953E+01 0.6850107E-01 0.2848067E-01 -0.2796823E-01 0.5124364E-03
108 0.793642 1.659782 1.644097 0.3390988E-01 0.1358510E+00 0.4311090E-01 0.1802024E+01 0.5307608E-01 0.3284213E-01 -0.3172149E-01 0.1120636E-02
111 1.506750 -1.933107 -2.327780 0.1495702E+00 0.6151514E+00 0.1240167E+01 0.4721060E+01 0.2670607E-02 0.2235322E+00 -0.2932765E+00 -0.6974432E-01
112 1.524300 -1.889213 -0.851039 0.4779438E-01 0.1769512E+00 0.8315686E-01 0.2451250E+01 0.4089223E-01 0.4756486E-01 -0.5089192E-01 -0.3327056E-02
113 1.496687 -1.951409 2.410064 0.1310326E+00 0.5522518E+00 0.9716414E+00 0.4218018E+01 0.6808369E-02 0.1891006E+00 -0.2401383E+00 -0.5103769E-01
114 1.552578 2.006360 -2.720394 0.1710546E+00 0.6614472E+00 0.1561341E+01 0.5491308E+01 0.2593266E-01 0.2615833E+00 -0.3578048E+00 -0.9622148E-01
115 1.531926 1.989933 2.790092 0.1558307E+00 0.6149083E+00 0.1320182E+01 0.5056977E+01 0.2842917E-01 0.2320504E+00 -0.3103738E+00 -0.7832336E-01
116 2.151645 -3.080790 -0.838447 0.1514199E+00 0.5823750E+00 0.1196822E+01 0.5089970E+01 0.3559108E-01 0.2205738E+00 -0.2955539E+00 -0.7498005E-01
117 2.143088 -3.090908 0.804883 0.1003927E+00 0.4127313E+00 0.5340795E+00 0.3620616E+01 0.1898414E-01 0.1310528E+00 -0.1589227E+00 -0.2786995E-01
119 2.411311 1.793724 1.578058 0.1190694E+00 0.5142558E+00 0.8190877E+00 0.3861603E+01 0.1208657E-01 0.1684531E+00 -0.2083423E+00 -0.3988918E-01
120 2.378104 -3.207204 -2.357355 0.2077114E+00 0.7678086E+00 0.2297883E+01 0.6538240E+01 0.1375749E-01 0.3371396E+00 -0.4823271E+00 -0.1451875E+00
121 2.431038 -3.234146 2.378063 0.1799092E+00 0.6810397E+00 0.1728197E+01 0.5801359E+01 0.1945716E-01 0.2781298E+00 -0.3859996E+00 -0.1078698E+00
124 2.445330 -0.641085 -0.006752 0.2852700E-01 0.1019272E+00 0.2221056E-01 0.1800597E+01 0.6213021E-01 0.2463494E-01 -0.2378808E-01 0.8468568E-03
125 2.357633 3.206208 2.251022 0.1862187E+00 0.7063606E+00 0.1861536E+01 0.5924142E+01 0.2362892E-02 0.2920843E+00 -0.4075784E+00 -0.1154941E+00
126 2.327247 3.237349 -2.219055 0.2108551E+00 0.7688977E+00 0.2344296E+01 0.6694501E+01 0.3991476E-02 0.3426240E+00 -0.4930236E+00 -0.1503996E+00
127 2.734198 -2.005161 -1.547654 0.8223672E-01 0.3268862E+00 0.3167392E+00 0.3278382E+01 0.2474170E-01 0.9913344E-01 -0.1165453E+00 -0.1741189E-01
129 2.777687 -2.026367 1.530175 0.6036310E-01 0.2530479E+00 0.1748766E+00 0.2529471E+01 0.1602560E-01 0.6884454E-01 -0.7442710E-01 -0.5582561E-02
130 2.375642 1.828243 -1.582721 0.1394774E+00 0.5756616E+00 0.1069453E+01 0.4490409E+01 0.1623111E-01 0.2036501E+00 -0.2633848E+00 -0.5973469E-01
131 3.294620 0.575022 -0.700125 0.1250835E+00 0.5216764E+00 0.8479415E+00 0.4132490E+01 0.1086512E-01 0.1767720E+00 -0.2231249E+00 -0.4635292E-01
132 3.598187 -0.804330 -0.751011 0.1669536E+00 0.6488503E+00 0.1491307E+01 0.5376026E+01 0.3634586E-01 0.2534849E+00 -0.3447572E+00 -0.9127233E-01
133 3.653867 -0.815763 0.692600 0.1824805E+00 0.7005077E+00 0.1792419E+01 0.5775119E+01 0.2830809E-01 0.2853144E+00 -0.3955019E+00 -0.1101875E+00
134 4.621986 0.103882 -0.053604 0.2114822E+00 0.7674960E+00 0.2350058E+01 0.6740002E+01 0.1132323E-02 0.3434545E+00 -0.4950350E+00 -0.1515805E+00
135 -1.575539 2.082753 2.815875 0.1443608E+00 0.5787211E+00 0.1138939E+01 0.4730341E+01 0.4290986E-01 0.2105180E+00 -0.2763558E+00 -0.6583775E-01
136 -0.187674 0.311662 -0.658810 0.1587185E+00 0.3636974E+00 0.8087603E+00 0.8815604E+01 0.1032171E-02 0.1942084E+00 -0.2974925E+00 -0.1032841E+00
137 -0.170363 0.313373 0.686832 0.1626932E+00 0.3820050E+00 0.8710088E+00 0.8746341E+01 0.5141232E-02 0.2028819E+00 -0.3102626E+00 -0.1073807E+00
138 -0.146880 0.399626 2.499553 0.4117070E-01 0.1665132E+00 0.6982967E-01 0.2031475E+01 0.1561178E-01 0.4184668E-01 -0.4206506E-01 -0.2183783E-03
139 1.027718 -3.271815 1.792896 0.1901727E+00 0.7414692E+00 0.1994913E+01 0.5844764E+01 0.2227823E-02 0.3041495E+00 -0.4229318E+00 -0.1187822E+00
140 1.655596 2.754606 0.888490 0.1066876E+00 0.4609101E+00 0.6417468E+00 0.3588011E+01 0.1774782E-01 0.1457246E+00 -0.1762217E+00 -0.3049710E-01
141 1.648246 2.772014 -0.908150 0.1538211E+00 0.6331869E+00 0.1312893E+01 0.4805897E+01 0.1581453E-01 0.2323241E+00 -0.3063515E+00 -0.7402738E-01
142 3.324531 0.557671 0.663426 0.1448525E+00 0.5951124E+00 0.1154073E+01 0.4626198E+01 0.1818399E-01 0.2138982E+00 -0.2790184E+00 -0.6512013E-01
143 -3.155261 1.274417 0.559832 0.3206762E+00 -0.1581373E+01 0.5565395E+01 -0.6546715E+01 0.4508691E-02 0.1678044E+00 -0.7309521E+00 -0.5631477E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.828178 0.982244 -0.046276 0.4043409E-02 0.1486621E-01 0.1029212E-03 0.4756918E+00 -0.5104201E+00 0.2772358E-02 -0.1828162E-02 0.9441955E-03
74 -0.008162 1.871759 -2.704531 0.1108577E-01 0.4902448E-01 0.9757608E-03 0.7747178E+00 -0.6120260E+00 0.9753252E-02 -0.7250385E-02 0.2502868E-02
75 1.486801 0.969729 -0.006193 0.3595181E-02 0.1371081E-01 0.7022526E-04 0.4240509E+00 -0.7469292E-01 0.2527388E-02 -0.1627074E-02 0.9003139E-03
84 -0.037812 1.922333 2.753814 0.1083529E-01 0.4133961E-01 0.7439978E-03 0.8843984E+00 -0.7243835E+00 0.8413296E-02 -0.6491691E-02 0.1921605E-02
87 -0.027476 2.172909 0.013831 0.4258011E-02 0.1730062E-01 0.1158085E-03 0.4455497E+00 -0.2915959E+00 0.3204615E-02 -0.2084076E-02 0.1120540E-02
98 1.666729 -0.054356 1.644198 0.3454134E-02 0.1373887E-01 0.8754849E-04 0.3958775E+00 -0.1083879E+00 0.2516434E-02 -0.1598149E-02 0.9182849E-03
109 1.615801 -0.015596 -1.585831 0.3665803E-02 0.1497174E-01 0.9952758E-04 0.4011340E+00 -0.1534686E+00 0.2745526E-02 -0.1748118E-02 0.9974084E-03
123 2.738069 -1.873034 0.007575 0.1096647E-01 0.4879759E-01 0.9466142E-03 0.7644097E+00 -0.4513205E+00 0.9687154E-02 -0.7174911E-02 0.2512243E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 96 1 13 2.433105 2.435385 29
2 113 1 24 1.964290 1.964468 25
3 139 1 26 1.831156 1.831168 23
4 129 1 33 2.282733 2.282996 27
5 117 1 39 2.076855 2.077071 25
6 121 1 41 1.854293 1.854302 24
7 120 2 5 1.798980 1.799000 24
8 67 3 15 2.424348 2.425983 30
9 51 3 23 1.809466 1.809556 27
10 63 3 25 1.900756 1.901073 28
11 72 3 34 1.945472 1.945929 26
12 82 3 40 2.098784 2.099153 30
13 56 3 43 1.795411 1.795432 26
14 108 4 16 2.526867 2.528726 29
15 119 4 22 1.999775 2.000071 27
16 140 4 27 2.045385 2.045629 26
17 115 4 35 1.910230 1.910438 26
18 100 4 38 2.007950 2.008159 26
19 125 4 44 1.840166 1.840172 25
20 112 5 13 2.396587 2.398630 28
21 111 5 18 1.916788 1.917099 25
22 102 5 28 1.786077 1.786108 26
23 127 5 29 2.167320 2.167669 26
24 116 5 39 1.923143 1.923584 25
25 126 6 8 1.792890 1.792895 24
26 107 6 15 2.571700 2.573100 29
27 130 6 20 1.944825 1.945267 25
28 141 6 27 1.908594 1.908999 25
29 114 6 31 1.876471 1.876831 25
30 99 6 40 1.914204 1.914608 27
31 49 7 9 1.834871 1.834876 26
32 70 7 16 2.452857 2.454986 32
33 53 7 19 2.047066 2.047552 28
34 64 7 25 2.069185 2.069445 28
35 135 7 32 1.936778 1.937023 26
36 83 7 38 1.978132 1.978352 27
37 138 10 16 2.444097 2.446160 27
38 81 10 17 1.837426 1.837443 25
39 92 10 24 1.993898 1.994046 26
40 65 10 32 2.088786 2.088998 27
41 105 10 35 2.204207 2.204420 27
42 97 10 37 1.857042 1.857052 23
43 124 11 13 2.623597 2.624764 29
44 131 11 20 1.987488 1.987951 26
45 142 11 22 1.931324 1.931722 25
46 132 11 29 1.884171 1.884589 25
47 133 11 33 1.850223 1.850492 24
48 134 11 42 1.791899 1.791911 25
49 69 12 15 2.395027 2.397421 30
50 88 12 18 2.016038 2.016304 27
51 79 12 21 1.832116 1.832127 27
52 94 12 30 1.852301 1.852310 24
53 106 12 31 2.225676 2.225875 26
54 78 12 34 2.049286 2.049480 27
55 90 13 36 1.769817 1.769836 25
56 47 14 19 3.298447 3.338903 37
57 48 14 23 3.365989 3.412795 37
58 80 14 36 1.653000 1.653001 23
59 136 15 36 1.770864 1.770881 23
60 137 16 36 1.758894 1.758916 24
61 143 19 45 0.994820 0.994864 18
62 54 23 45 1.834865 1.839740 29
63 85 25 27 3.212041 3.213183 35

Timing

Factor
Cpu 145664.28
System 313.72
Elapsed 146837.17


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