GENERAL INFO

Title: /SiTaW Si01Ta03W09O40-1H-iso-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115371
Program: ADF 2019
Author: Buils, Jordi
Formula: HO40SiTa3W9
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: -6
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.04
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.04
Elapsed 1.44

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -406.7640 eV
Kinetic Energy 423.3049 eV
Coulomb (Steric+OrbInt) Energy -34.4432 eV
XC Energy -423.4476 eV
Solvation -42.7466 eV
Total Bonding Energy -484.0965 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072598
Orthogonalized Fragments: 0.00046723693154
SCF: 0.00032006854981

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
-2.81861971 8.67431798 1.34875149 9.21995336

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.38096162 -29.43796876 21.90889367 35.72224758 -9.90506171 -27.34128597

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.012264 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.721 41.934 232.944 324.599
Internal Energy (kcal.mol-1): 0.889 0.889 130.469 132.247
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.124 231.085
G (kJ.mol-1 // kcal.mol-1) -46557.3 // -11127.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.099307 -2.533688 2.531686
W -0.110101 -2.553695 -2.553783
W 0.120647 2.489608 -2.593503
W -0.149956 2.544592 2.552826
W 2.538564 -2.531358 0.100579
W 2.496984 2.549709 -0.144381
W -2.489053 2.424286 0.114929
W -2.550654 -2.554307 -0.123648
W 2.502666 -0.105171 2.508058
Ta -2.554387 -0.190770 -2.584447
Ta -2.572057 0.085608 2.578253
Ta 2.562627 0.112310 -2.553240
O 0.922483 -0.913941 0.953109
O -0.962098 -0.972279 -0.972826
O 0.922945 0.961219 -0.987967
O -1.012253 0.972059 0.885377
O -3.041760 -1.226866 1.145716
O 3.062451 -1.187877 -1.131206
O -3.046380 1.149521 -1.116589
O 2.980278 1.160979 1.137545
O 1.145154 -1.214607 -3.040243
O 1.126229 1.155470 3.008799
O -1.163579 1.186679 -3.049864
O -1.147940 -1.207334 3.072225
O -1.163325 2.963757 -1.102716
O -1.122652 -3.028280 1.152804
O 1.110129 2.982885 1.147258
O 1.164805 -3.026136 -1.129674
O 3.418315 -1.499671 1.522579
O -3.470921 -1.626026 -1.512358
O 3.440074 1.593174 -1.495931
O -3.459389 1.575276 1.492274
O 1.517292 -1.504841 3.422414
O 1.504312 1.591342 -3.496331
O -1.502254 1.553754 3.458009
O -1.502786 -1.624514 -3.490980
O -1.480762 -3.458044 -1.493651
O -1.523955 3.425199 1.519494
O 1.537176 -3.400882 1.530505
O 1.464993 3.448068 -1.507486
O -0.170918 -3.771996 3.728366
O 0.242158 -3.822791 -3.696363
O -0.265095 3.781875 -3.698125
O 0.217646 3.773295 3.730026
O 3.744447 -3.758082 -0.177141
O 3.662075 3.789679 0.233761
O -3.765565 3.804066 -0.215920
O -3.689597 -3.828788 0.221238
O -3.811283 0.156568 -3.795513
O -3.821006 -0.218508 3.806089
O 3.711396 0.233864 3.715950
O 3.806467 -0.195932 -3.789022
Si -0.022416 0.002379 -0.038850
H -3.599374 4.403161 -0.971807

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 79
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.099307 -2.533688 2.531686 0.4361414E+07
2 -0.110101 -2.553695 -2.553783 0.4361414E+07
3 0.120647 2.489608 -2.593503 0.4361414E+07
4 -0.149956 2.544592 2.552826 0.4361414E+07
5 2.538564 -2.531358 0.100579 0.4361414E+07
6 2.496984 2.549709 -0.144381 0.4361414E+07
7 -2.489053 2.424286 0.114929 0.4361414E+07
8 -2.550654 -2.554307 -0.123648 0.4361414E+07
9 2.502666 -0.105171 2.508058 0.4361414E+07
10 -2.554387 -0.190770 -2.584447 0.3882646E+07
11 -2.572057 0.085608 2.578253 0.3882646E+07
12 2.562627 0.112310 -2.553240 0.3882646E+07
13 0.922483 -0.913941 0.953109 0.3186704E+03
14 -0.962098 -0.972279 -0.972826 0.3186587E+03
15 0.922945 0.961219 -0.987967 0.3186548E+03
16 -1.012253 0.972059 0.885377 0.3186496E+03
17 -3.041760 -1.226866 1.145716 0.3188570E+03
18 3.062451 -1.187877 -1.131206 0.3188631E+03
19 -3.046380 1.149521 -1.116589 0.3189333E+03
20 2.980278 1.160979 1.137545 0.3188684E+03
21 1.145154 -1.214607 -3.040243 0.3188606E+03
22 1.126229 1.155470 3.008799 0.3188672E+03
23 -1.163579 1.186679 -3.049864 0.3188635E+03
24 -1.147940 -1.207334 3.072225 0.3188615E+03
25 -1.163325 2.963757 -1.102716 0.3189508E+03
26 -1.122652 -3.028280 1.152804 0.3188691E+03
27 1.110129 2.982885 1.147258 0.3188730E+03
28 1.164805 -3.026136 -1.129674 0.3188669E+03
29 3.418315 -1.499671 1.522579 0.3189500E+03
30 -3.470921 -1.626026 -1.512358 0.3189328E+03
31 3.440074 1.593174 -1.495931 0.3189359E+03
32 -3.459389 1.575276 1.492274 0.3189837E+03
33 1.517292 -1.504841 3.422414 0.3189512E+03
34 1.504312 1.591342 -3.496331 0.3189514E+03
35 -1.502254 1.553754 3.458009 0.3189292E+03
36 -1.502786 -1.624514 -3.490980 0.3189264E+03
37 -1.480762 -3.458044 -1.493651 0.3189477E+03
38 -1.523955 3.425199 1.519494 0.3189666E+03
39 1.537176 -3.400882 1.530505 0.3189503E+03
40 1.464993 3.448068 -1.507486 0.3189504E+03
41 -0.170918 -3.771996 3.728366 0.3192968E+03
42 0.242158 -3.822791 -3.696363 0.3192946E+03
43 -0.265095 3.781875 -3.698125 0.3193049E+03
44 0.217646 3.773295 3.730026 0.3193056E+03
45 3.744447 -3.758082 -0.177141 0.3192984E+03
46 3.662075 3.789679 0.233761 0.3192995E+03
47 -3.765565 3.804066 -0.215920 0.3186951E+03
48 -3.689597 -3.828788 0.221238 0.3192936E+03
49 -3.811283 0.156568 -3.795513 0.3191737E+03
50 -3.821006 -0.218508 3.806089 0.3191735E+03
51 3.711396 0.233864 3.715950 0.3193082E+03
52 3.806467 -0.195932 -3.789022 0.3191639E+03
53 -0.022416 0.002379 -0.038850 0.1943303E+04
54 -3.599374 4.403161 -0.971807 0.4578601E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.197625 -1.158272 -1.363311 0.2647763E-01 0.9814298E-01 0.1258677E-01 0.1651528E+01 -0.3091371E+01 0.2311074E-01 -0.2168574E-01 0.1425005E-02
59 -1.225957 -2.193324 -1.217287 0.2848940E-01 0.1131683E+00 0.1814199E-01 0.1618182E+01 -0.5514922E+01 0.2649167E-01 -0.2469126E-01 0.1800403E-02
61 -1.755219 -1.773750 1.771770 0.1175958E-01 0.5704718E-01 0.2172757E-02 0.7345679E+00 -0.1254681E+01 0.1125391E-01 -0.8246016E-02 0.3007889E-02
63 -0.563757 0.504211 -1.715363 0.8681631E-02 0.3384341E-01 0.8921017E-03 0.7466916E+00 -0.1420675E+01 0.6693509E-02 -0.4926166E-02 0.1767343E-02
64 -1.718373 -0.528437 0.509636 0.8321191E-02 0.3238862E-01 0.8131325E-03 0.7269923E+00 -0.1415531E+01 0.6379199E-02 -0.4661242E-02 0.1717957E-02
65 -0.526891 -1.683766 0.506928 0.8656693E-02 0.3446277E-01 0.9144594E-03 0.7297650E+00 -0.1408446E+01 0.6791700E-02 -0.4967708E-02 0.1823992E-02
68 -0.168577 -2.958061 -0.178010 0.5631401E-02 0.2358345E-01 0.5930732E-03 0.5208348E+00 -0.2227979E+01 0.4442370E-02 -0.2988877E-02 0.1453492E-02
69 -0.600370 -0.481634 1.687946 0.7708300E-02 0.2967052E-01 0.6689028E-03 0.6985845E+00 -0.1394186E+01 0.5808728E-02 -0.4199824E-02 0.1608903E-02
70 -0.505909 1.657002 -0.563385 0.9861015E-02 0.4113120E-01 0.1289384E-02 0.7597042E+00 -0.1397628E+01 0.8157181E-02 -0.6031562E-02 0.2125619E-02
72 -0.137406 2.893209 0.132815 0.6056165E-02 0.2530715E-01 0.8075850E-03 0.5478976E+00 -0.1730422E+02 0.4795597E-02 -0.3264406E-02 0.1531191E-02
73 -1.085011 2.160375 1.367844 0.2938591E-01 0.1112148E+00 0.1532278E-01 0.1733866E+01 -0.2590486E+01 0.2657046E-01 -0.2533721E-01 0.1233252E-02
74 1.196029 2.181662 -1.238500 0.2883624E-01 0.1130853E+00 0.1785743E-01 0.1652361E+01 -0.4680332E+01 0.2663328E-01 -0.2499525E-01 0.1638038E-02
75 0.187854 2.910668 -0.206216 0.5873603E-02 0.2499083E-01 0.6277964E-03 0.5272381E+00 -0.1912741E+01 0.4714143E-02 -0.3180579E-02 0.1533564E-02
78 0.472477 1.678162 0.486813 0.8854518E-02 0.3535700E-01 0.9752044E-03 0.7386057E+00 -0.1422381E+01 0.6980952E-02 -0.5122656E-02 0.1858296E-02
80 -0.181977 0.144089 2.959377 0.5327609E-02 0.2147530E-01 0.5252369E-03 0.5214683E+00 -0.2815677E+01 0.4045828E-02 -0.2722832E-02 0.1322996E-02
84 1.772384 -1.760819 -1.752591 0.1174259E-01 0.5696597E-01 0.2166219E-02 0.7338447E+00 -0.1254762E+01 0.1123617E-01 -0.8230845E-02 0.3005324E-02
85 -1.337741 -1.169544 -2.212735 0.2641029E-01 0.9752939E-01 0.1251079E-01 0.1654879E+01 -0.3166162E+01 0.2297987E-01 -0.2157739E-01 0.1402477E-02
86 -1.398234 1.091768 2.151920 0.2443424E-01 0.8905200E-01 0.1022822E-01 0.1592090E+01 -0.2935731E+01 0.2074945E-01 -0.1923590E-01 0.1513551E-02
87 0.079859 0.069793 -2.932650 0.5056335E-02 0.1992878E-01 0.4927884E-03 0.5150613E+00 -0.1183777E+02 0.3749152E-02 -0.2516110E-02 0.1233042E-02
90 1.387109 1.076408 -2.220877 0.2592827E-01 0.9537365E-01 0.1085282E-01 0.1641122E+01 -0.2346301E+01 0.2241727E-01 -0.2099112E-01 0.1426148E-02
92 0.440582 0.576799 1.658061 0.8308711E-02 0.3301538E-01 0.8271004E-03 0.7114094E+00 -0.1392953E+01 0.6481207E-02 -0.4708569E-02 0.1772638E-02
95 1.145584 -1.261882 2.166469 0.2819318E-01 0.1094107E+00 0.1649120E-01 0.1644853E+01 -0.4142595E+01 0.2573363E-01 -0.2411459E-01 0.1619038E-02
96 0.526433 -0.529680 -1.710250 0.8542345E-02 0.3319018E-01 0.8583897E-03 0.7411374E+00 -0.1421047E+01 0.6556633E-02 -0.4815722E-02 0.1740911E-02
98 1.687520 -0.513933 -0.550343 0.8136465E-02 0.3121317E-01 0.7549642E-03 0.7266661E+00 -0.1414873E+01 0.6147260E-02 -0.4491227E-02 0.1656033E-02
99 1.650514 0.547413 0.483921 0.8792945E-02 0.3507902E-01 0.9427568E-03 0.7358505E+00 -0.1403296E+01 0.6922042E-02 -0.5074329E-02 0.1847714E-02
101 2.148175 -1.283615 1.134765 0.2736165E-01 0.1042939E+00 0.1475095E-01 0.1641565E+01 -0.3723602E+01 0.2451588E-01 -0.2295827E-01 0.1557610E-02
102 0.523762 -1.681469 -0.520999 0.8588580E-02 0.3386575E-01 0.8901554E-03 0.7329170E+00 -0.1416656E+01 0.6678491E-02 -0.4890544E-02 0.1787946E-02
103 2.165110 1.101084 -1.389868 0.2619432E-01 0.9707172E-01 0.1192249E-01 0.1640082E+01 -0.2754094E+01 0.2281219E-01 -0.2135645E-01 0.1455742E-02
110 2.930616 0.182028 -0.194505 0.5425068E-02 0.2192651E-01 0.5238317E-03 0.5264036E+00 -0.2399572E+01 0.4135344E-02 -0.2789059E-02 0.1346285E-02
114 -1.709914 0.463300 -0.589208 0.9174497E-02 0.3694385E-01 0.1050482E-02 0.7499657E+00 -0.1407751E+01 0.7311751E-02 -0.5387539E-02 0.1924212E-02
115 1.969003 -1.956094 1.971319 0.1277137E-01 0.5907644E-01 0.1801020E-02 0.8139439E+00 -0.1030609E+01 0.1184961E-01 -0.8930113E-02 0.2919499E-02
118 -0.123834 -0.125435 -2.933333 0.5047182E-02 0.1996372E-01 0.4750071E-03 0.5126095E+00 -0.4821608E+01 0.3753686E-02 -0.2516443E-02 0.1237244E-02
120 -2.947816 -0.216342 -0.183318 0.5303420E-02 0.2155535E-01 0.5006494E-03 0.5156062E+00 -0.2348215E+01 0.4055645E-02 -0.2722452E-02 0.1333193E-02
123 -1.767734 1.711226 -1.756660 0.1184034E-01 0.5764573E-01 0.2240544E-02 0.7352805E+00 -0.1270932E+01 0.1137370E-01 -0.8335959E-02 0.3037736E-02
137 0.168597 -2.942823 0.159666 0.5713089E-02 0.2371237E-01 0.6673218E-03 0.5305868E+00 -0.3903510E+01 0.4476290E-02 -0.3024487E-02 0.1451803E-02
142 1.719259 1.739811 1.743102 0.1239262E-01 0.6228817E-01 0.2580816E-02 0.7341970E+00 -0.1245710E+01 0.1228685E-01 -0.9001663E-02 0.3285190E-02
146 1.244502 -2.138349 1.195362 0.2705657E-01 0.1050939E+00 0.1550724E-01 0.1598909E+01 -0.4887433E+01 0.2451713E-01 -0.2276078E-01 0.1756343E-02
157 -2.206470 0.986243 1.451710 0.2658426E-01 0.1024998E+00 0.1050761E-01 0.1591955E+01 -0.1776505E+01 0.2388227E-01 -0.2213958E-01 0.1742689E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.165996 -3.243250 0.061736 0.2398243E+00 0.8870616E+00 0.3121342E+01 0.7191419E+01 0.1945943E-02 0.4136449E+00 -0.6055244E+00 -0.1918795E+00
57 -1.724207 -1.731106 -0.542481 0.4828152E-01 0.1846358E+00 0.8657818E-01 0.2389272E+01 0.8066368E-02 0.4915367E-01 -0.5214840E-01 -0.2994732E-02
58 -3.026054 -2.049002 -0.865036 0.1570822E+00 0.6129242E+00 0.1316948E+01 0.5141438E+01 0.3041924E-01 0.2334587E+00 -0.3136863E+00 -0.8022762E-01
62 -2.798544 -1.841828 0.553316 0.1554270E+00 0.6456061E+00 0.1362629E+01 0.4795749E+01 0.1022288E-01 0.2366079E+00 -0.3118142E+00 -0.7520635E-01
66 -1.970415 -3.017402 -0.850321 0.1376540E+00 0.5422512E+00 0.9966226E+00 0.4663662E+01 0.3355610E-01 0.1957451E+00 -0.2559273E+00 -0.6018225E-01
67 -1.788770 -2.790608 0.553357 0.1286644E+00 0.5415237E+00 0.9184849E+00 0.4172787E+01 0.9299063E-02 0.1844066E+00 -0.2334322E+00 -0.4902565E-01
76 -0.556733 2.728226 -1.802555 0.1142643E+00 0.4704836E+00 0.6971184E+00 0.3940815E+01 0.1668375E-01 0.1556676E+00 -0.1937144E+00 -0.3804673E-01
77 -0.880753 2.999544 1.993822 0.1472490E+00 0.5780927E+00 0.1151979E+01 0.4894437E+01 0.4718193E-01 0.2142421E+00 -0.2839610E+00 -0.6971889E-01
79 -0.578029 1.728660 1.689109 0.4299820E-01 0.1632996E+00 0.6497520E-01 0.2226957E+01 0.1301718E-01 0.4236915E-01 -0.4391340E-01 -0.1544251E-02
82 -0.565443 1.789733 -2.822618 0.1617487E+00 0.6715325E+00 0.1486401E+01 0.4927358E+01 0.1031861E-01 0.2497921E+00 -0.3317011E+00 -0.8190899E-01
89 0.367499 0.399982 -0.431216 0.1405459E+00 0.7518781E+00 0.1707162E+01 0.3482005E+01 0.7158036E-02 0.2343981E+00 -0.2808268E+00 -0.4642862E-01
93 0.514867 1.694017 -1.755034 0.5301689E-01 0.2045725E+00 0.1093832E+00 0.2520324E+01 0.7628925E-02 0.5557828E-01 -0.6001344E-01 -0.4435164E-02
94 1.679343 -0.502766 1.696927 0.5265072E-01 0.2031698E+00 0.1080298E+00 0.2508580E+01 0.7420743E-02 0.5509779E-01 -0.5940312E-01 -0.4305336E-02
104 1.678067 1.722387 -0.559938 0.4915376E-01 0.1886076E+00 0.9062792E-01 0.2409806E+01 0.1055540E-01 0.5037241E-01 -0.5359293E-01 -0.3220519E-02
105 1.755588 2.764128 0.542724 0.1384799E+00 0.5871891E+00 0.1083835E+01 0.4349907E+01 0.9114661E-02 0.2042906E+00 -0.2617839E+00 -0.5749333E-01
106 1.936798 3.010962 -0.869774 0.1476691E+00 0.5765068E+00 0.1154833E+01 0.4931262E+01 0.4247730E-01 0.2145389E+00 -0.2849511E+00 -0.7041219E-01
107 2.985191 2.027645 -0.864812 0.1576847E+00 0.6193951E+00 0.1332692E+01 0.5120293E+01 0.3368917E-01 0.2353777E+00 -0.3159066E+00 -0.8052893E-01
108 2.816135 -0.577014 -1.795553 0.1212688E+00 0.5258879E+00 0.8579852E+00 0.3893154E+01 0.1614841E-01 0.1729548E+00 -0.2144376E+00 -0.4148279E-01
109 2.972984 -0.847204 1.972492 0.1449071E+00 0.5737563E+00 0.1119240E+01 0.4801404E+01 0.4698051E-01 0.2104109E+00 -0.2773827E+00 -0.6697181E-01
111 3.155762 0.076889 3.160745 0.2406451E+00 0.8980914E+00 0.3167403E+01 0.7143665E+01 0.1311773E-02 0.4170013E+00 -0.6094796E+00 -0.1924784E+00
112 1.706383 0.529188 -1.735984 0.4489396E-01 0.1832268E+00 0.8388370E-01 0.2132737E+01 0.9921339E-02 0.4682008E-01 -0.4783345E-01 -0.1013374E-02
113 3.231791 -0.052469 -3.218159 0.2183195E+00 0.8222099E+00 0.2582368E+01 0.6634142E+01 0.2094776E-02 0.3643124E+00 -0.5230723E+00 -0.1587599E+00
116 -3.026761 -0.948975 -2.007307 0.1181383E+00 0.4873341E+00 0.7659350E+00 0.4021958E+01 0.1332537E-01 0.1628905E+00 -0.2039476E+00 -0.4105703E-01
117 -1.812834 -0.599955 2.828502 0.1228243E+00 0.5313744E+00 0.8789461E+00 0.3935677E+01 0.1802843E-01 0.1757006E+00 -0.2185577E+00 -0.4285704E-01
119 -1.721668 -0.572009 -1.741926 0.4751039E-01 0.1950482E+00 0.9624266E-01 0.2201839E+01 0.8620949E-02 0.5040239E-01 -0.5204274E-01 -0.1640348E-02
121 -1.758388 0.521828 1.697981 0.4040277E-01 0.1635459E+00 0.6508152E-01 0.2004436E+01 0.1383403E-01 0.4091670E-01 -0.4094693E-01 -0.3022907E-04
122 -1.814505 0.538281 -2.819897 0.1147169E+00 0.5007577E+00 0.7652961E+00 0.3727046E+01 0.1745560E-01 0.1612241E+00 -0.1972587E+00 -0.3603465E-01
124 -0.871123 2.004688 3.020238 0.1575848E+00 0.6199786E+00 0.1330851E+01 0.5110071E+01 0.2966980E-01 0.2353354E+00 -0.3156761E+00 -0.8034074E-01
125 -2.991157 1.959476 0.853023 0.1656183E+00 0.6635723E+00 0.1501159E+01 0.5186872E+01 0.1781929E-01 0.2540064E+00 -0.3421198E+00 -0.8811334E-01
126 -0.432091 0.404959 0.338292 0.1341718E+00 0.6956795E+00 0.1494164E+01 0.3483156E+01 0.1603909E-01 0.2169116E+00 -0.2599033E+00 -0.4299172E-01
127 -0.411195 -0.400838 -0.425094 0.1415210E+00 0.7601038E+00 0.1739824E+01 0.3484244E+01 0.6006865E-02 0.2370334E+00 -0.2840409E+00 -0.4700746E-01
128 0.368140 -0.374909 0.372845 0.1405570E+00 0.7472806E+00 0.1694796E+01 0.3503890E+01 0.3228909E-02 0.2336463E+00 -0.2804725E+00 -0.4682617E-01
130 1.766320 0.566575 2.758466 0.1425444E+00 0.6018906E+00 0.1150169E+01 0.4453270E+01 0.1274563E-01 0.2119977E+00 -0.2735227E+00 -0.6152501E-01
131 1.995384 -2.976255 0.860837 0.1404090E+00 0.5594220E+00 0.1051618E+01 0.4672314E+01 0.3424807E-01 0.2021451E+00 -0.2644347E+00 -0.6228962E-01
132 2.988294 -1.972979 0.855532 0.1354559E+00 0.5329228E+00 0.9625641E+00 0.4619681E+01 0.2860026E-01 0.1914010E+00 -0.2495714E+00 -0.5817033E-01
133 1.802043 -2.779000 -0.555929 0.1513989E+00 0.6344254E+00 0.1300441E+01 0.4671291E+01 0.1296955E-01 0.2292203E+00 -0.2998343E+00 -0.7061396E-01
134 1.700092 -1.692552 0.521850 0.4398155E-01 0.1649184E+00 0.6767080E-01 0.2289786E+01 0.7317844E-02 0.4322090E-01 -0.4521220E-01 -0.1991292E-02
135 0.062421 -2.950682 0.053262 0.5724644E-02 0.2325673E-01 0.7468710E-03 0.5428068E+00 0.3547764E+01 0.4402118E-02 -0.2990054E-02 0.1412065E-02
138 3.013641 0.895033 -1.985267 0.1159105E+00 0.4777198E+00 0.7348583E+00 0.3974762E+01 0.7218936E-02 0.1587376E+00 -0.1980452E+00 -0.3930763E-01
139 -3.034254 0.871813 2.000695 0.1074844E+00 0.4516117E+00 0.6352157E+00 0.3707577E+01 0.1312136E-01 0.1450347E+00 -0.1771664E+00 -0.3213174E-01
140 -0.531110 -1.730502 -1.731454 0.4879381E-01 0.1867569E+00 0.8886794E-01 0.2404054E+01 0.8360282E-02 0.4983340E-01 -0.5297757E-01 -0.3144165E-02
143 0.528932 1.801800 2.779214 0.1397703E+00 0.5854127E+00 0.1094957E+01 0.4431075E+01 0.1216871E-01 0.2056524E+00 -0.2649517E+00 -0.5929925E-01
144 0.861240 2.000263 -3.061475 0.1681567E+00 0.6516707E+00 0.1519416E+01 0.5417208E+01 0.3812861E-01 0.2557049E+00 -0.3484922E+00 -0.9278725E-01
145 0.863444 -2.977267 1.989017 0.1387548E+00 0.5526595E+00 0.1024831E+01 0.4636985E+01 0.3398537E-01 0.1988880E+00 -0.2596111E+00 -0.6072311E-01
147 1.967018 -0.849535 2.977640 0.1439929E+00 0.5684226E+00 0.1100432E+01 0.4795607E+01 0.4622636E-01 0.2083176E+00 -0.2745295E+00 -0.6621193E-01
148 2.737887 1.807560 0.537000 0.1363258E+00 0.5698733E+00 0.1035710E+01 0.4366479E+01 0.1132942E-01 0.1986597E+00 -0.2548511E+00 -0.5619138E-01
149 -3.244238 -0.077273 3.239018 0.2199100E+00 0.8217688E+00 0.2608328E+01 0.6718494E+01 0.2316192E-02 0.3670052E+00 -0.5285681E+00 -0.1615630E+00
150 -3.230589 -0.004921 -3.235821 0.2185336E+00 0.8288785E+00 0.2602669E+01 0.6591525E+01 0.2307462E-02 0.3657953E+00 -0.5243710E+00 -0.1585757E+00
151 -0.852826 -2.048132 -3.037672 0.1525143E+00 0.5953286E+00 0.1234566E+01 0.5039345E+01 0.2651759E-01 0.2242242E+00 -0.2996162E+00 -0.7539203E-01
152 0.505318 -1.692574 1.710709 0.4726302E-01 0.1797359E+00 0.8203080E-01 0.2368722E+01 0.7354760E-02 0.4769533E-01 -0.5045669E-01 -0.2761360E-02
153 0.079268 -3.239685 -3.171116 0.2398628E+00 0.8879455E+00 0.3124157E+01 0.7186182E+01 0.2500587E-02 0.4138634E+00 -0.6057403E+00 -0.1918770E+00
154 -0.837949 -3.016998 -1.978725 0.1391844E+00 0.5496170E+00 0.1022599E+01 0.4686735E+01 0.3659160E-01 0.1989324E+00 -0.2604605E+00 -0.6152814E-01
155 -0.552879 -2.781243 1.792301 0.1521339E+00 0.6368848E+00 0.1312700E+01 0.4690967E+01 0.1319302E-01 0.2306310E+00 -0.3020409E+00 -0.7140983E-01
156 0.048048 3.208919 3.189263 0.2416698E+00 0.8849192E+00 0.3150292E+01 0.7301522E+01 0.3167561E-02 0.4167056E+00 -0.6121813E+00 -0.1954758E+00
158 -0.045633 -3.202980 3.178414 0.2401762E+00 0.8868291E+00 0.3127016E+01 0.7210906E+01 0.1724897E-02 0.4142566E+00 -0.6068059E+00 -0.1925493E+00
159 0.520255 2.761888 1.800885 0.1408937E+00 0.5939976E+00 0.1117987E+01 0.4425691E+01 0.1023919E-01 0.2085350E+00 -0.2685706E+00 -0.6003562E-01
160 0.832371 2.981335 -2.004546 0.1317598E+00 0.5204615E+00 0.9069569E+00 0.4517129E+01 0.3327569E-01 0.1847016E+00 -0.2392878E+00 -0.5458621E-01
161 -0.117429 2.895630 0.112064 0.6056257E-02 0.2519131E-01 0.8268599E-03 0.5504312E+00 0.1674085E+02 0.4776305E-02 -0.3254782E-02 0.1521522E-02
162 -0.086861 3.188250 -3.189776 0.2399173E+00 0.8968728E+00 0.3149584E+01 0.7117349E+01 0.3308763E-02 0.4154520E+00 -0.6066858E+00 -0.1912338E+00
163 1.994402 0.892238 -3.038395 0.1073704E+00 0.4471842E+00 0.6285338E+00 0.3737672E+01 0.5428570E-02 0.1441735E+00 -0.1765510E+00 -0.3237749E-01
164 3.190431 -3.194524 -0.048575 0.2406651E+00 0.8835866E+00 0.3126982E+01 0.7261938E+01 0.2115255E-02 0.4146207E+00 -0.6083448E+00 -0.1937241E+00
165 -1.988125 -0.949461 -3.051991 0.1232115E+00 0.5058431E+00 0.8353765E+00 0.4156068E+01 0.1756125E-01 0.1719038E+00 -0.2173468E+00 -0.4544301E-01
166 -1.997519 0.862196 3.030141 0.1161914E+00 0.4804315E+00 0.7397837E+00 0.3968303E+01 0.5750326E-02 0.1595093E+00 -0.1989108E+00 -0.3940144E-01
167 -1.716581 1.666393 0.496008 0.7507720E-01 0.2850774E+00 0.2414913E+00 0.3229713E+01 0.1837974E-01 0.8587614E-01 -0.1004829E+00 -0.1460680E-01
168 -1.773725 2.695108 -0.536537 0.1637150E+00 0.7080587E+00 0.1574609E+01 0.4768242E+01 0.2192104E-01 0.2586846E+00 -0.3403545E+00 -0.8166990E-01
169 -0.565406 -1.821119 2.806973 0.1560220E+00 0.6523774E+00 0.1384675E+01 0.4776292E+01 0.7942074E-02 0.2385606E+00 -0.3140268E+00 -0.7546625E-01
170 3.126561 3.219843 0.059026 0.2402374E+00 0.8901706E+00 0.3137238E+01 0.7186888E+01 0.3082596E-02 0.4149266E+00 -0.6073106E+00 -0.1923840E+00
171 -3.148882 3.166714 -0.081979 0.1562059E+00 0.6030019E+00 0.1312127E+01 0.5177539E+01 0.1176285E+00 0.2305864E+00 -0.3104223E+00 -0.7983593E-01
172 0.559148 -1.834584 -2.799261 0.1564684E+00 0.6494209E+00 0.1381219E+01 0.4820936E+01 0.1011686E-01 0.2386875E+00 -0.3150198E+00 -0.7633228E-01
173 0.852146 -1.976743 2.987274 0.1353977E+00 0.5319160E+00 0.9599795E+00 0.4625114E+01 0.3096489E-01 0.1911598E+00 -0.2493407E+00 -0.5818084E-01
174 1.807852 -0.590343 -2.800237 0.1179710E+00 0.5128093E+00 0.8077111E+00 0.3813138E+01 0.1674446E-01 0.1669437E+00 -0.2056852E+00 -0.3874142E-01
175 2.740490 0.569679 1.774373 0.1449830E+00 0.6117318E+00 0.1190644E+01 0.4507273E+01 0.1371008E-01 0.2168404E+00 -0.2807478E+00 -0.6390743E-01
176 -2.809785 -0.609626 1.815603 0.1188924E+00 0.5164809E+00 0.8196617E+00 0.3835447E+01 0.1698714E-01 0.1686191E+00 -0.2081180E+00 -0.3949888E-01
177 -1.965023 2.938499 0.861352 0.1324062E+00 0.5235688E+00 0.9113153E+00 0.4527100E+01 0.3350165E-01 0.1860218E+00 -0.2411514E+00 -0.5512961E-01
178 0.566345 -2.789222 -1.793902 0.1299840E+00 0.5471142E+00 0.9396140E+00 0.4200993E+01 0.8694235E-02 0.1869533E+00 -0.2371281E+00 -0.5017477E-01
179 -3.633685 4.267066 -0.802952 0.3337758E+00 -0.1768920E+01 0.6363609E+01 -0.6256478E+01 0.4515614E-03 0.1663136E+00 -0.7748571E+00 -0.6085435E+00
180 -2.804324 0.518370 -1.807896 0.1049197E+00 0.4564490E+00 0.6321596E+00 0.3523568E+01 0.1635997E-02 0.1430885E+00 -0.1720648E+00 -0.2897630E-01
181 -2.772649 1.736001 -0.544162 0.1739859E+00 0.7268436E+00 0.1742511E+01 0.5140780E+01 0.2487603E-01 0.2768299E+00 -0.3719489E+00 -0.9511898E-01
182 2.804908 -1.809384 -0.555788 0.1571831E+00 0.6565368E+00 0.1404607E+01 0.4805044E+01 0.8962991E-02 0.2408681E+00 -0.3176021E+00 -0.7673393E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.117347 -1.072967 1.116941 0.4734447E-02 0.1812512E-01 0.1169954E-03 0.5075137E+00 -0.1540773E+00 0.3404134E-02 -0.2276989E-02 0.1127145E-02
71 0.017926 2.303821 -0.026241 0.5109574E-02 0.2188908E-01 0.2213537E-03 0.4771923E+00 -0.3441690E+00 0.4083401E-02 -0.2694532E-02 0.1388869E-02
81 -0.103120 0.050253 2.305776 0.4439090E-02 0.1799945E-01 0.1407604E-03 0.4590330E+00 -0.2435190E+00 0.3344172E-02 -0.2188482E-02 0.1155690E-02
83 -1.125080 1.047158 -1.170167 0.5199047E-02 0.2051287E-01 0.1474416E-03 0.5241550E+00 -0.1951092E+00 0.3866808E-02 -0.2605399E-02 0.1261409E-02
88 -0.017319 -0.021717 -2.397731 0.4529037E-02 0.1824863E-01 0.1630268E-03 0.4681583E+00 -0.1893034E+00 0.3397407E-02 -0.2232656E-02 0.1164751E-02
91 1.045074 1.097135 1.086181 0.4955863E-02 0.1962804E-01 0.1379963E-03 0.5057490E+00 -0.1841475E+00 0.3684960E-02 -0.2462909E-02 0.1222051E-02
97 1.117287 -1.091776 -1.110334 0.4863455E-02 0.1855312E-01 0.1218299E-03 0.5185266E+00 -0.7596575E-01 0.3493032E-02 -0.2347784E-02 0.1145248E-02
100 2.308801 0.013287 -0.044070 0.4627413E-02 0.1887929E-01 0.1606143E-03 0.4690199E+00 -0.2742613E+00 0.3515497E-02 -0.2311171E-02 0.1204326E-02
129 -2.376460 -0.070441 -0.029271 0.4681096E-02 0.1937302E-01 0.1767953E-03 0.4659382E+00 -0.2678656E+00 0.3604947E-02 -0.2366638E-02 0.1238309E-02
136 1.944538 -1.932692 1.946770 0.1277042E-01 0.5875987E-01 0.1675402E-02 0.8182280E+00 -0.9661975E+00 0.1179660E-01 -0.8903237E-02 0.2893366E-02
141 0.002879 -2.312028 -0.005686 0.4730343E-02 0.1970636E-01 0.1740517E-03 0.4661166E+00 -0.3112245E+00 0.3667120E-02 -0.2407651E-02 0.1259469E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 152 1 13 2.406887 2.407587 27
2 169 1 24 1.899216 1.899481 23
3 155 1 26 1.907647 1.908020 23
4 173 1 33 1.965351 1.965915 25
5 145 1 39 1.954957 1.955487 23
6 158 1 41 1.743121 1.743127 21
7 140 2 14 2.392948 2.393613 27
8 172 2 21 1.898806 1.899105 23
9 178 2 28 1.968927 1.969296 25
10 151 2 36 1.918668 1.919110 23
11 154 2 37 1.954595 1.955191 25
12 153 2 42 1.743611 1.743620 21
13 93 3 15 2.357414 2.358110 27
14 82 3 23 1.885504 1.885829 25
15 76 3 25 2.023820 2.024047 26
16 144 3 34 1.880561 1.880938 23
17 160 3 40 1.976194 1.976798 29
18 162 3 43 1.743255 1.743263 23
19 79 4 16 2.448837 2.449313 27
20 143 4 22 1.940676 1.941091 25
21 159 4 27 1.937921 1.938342 28
22 124 4 35 1.905210 1.905710 24
23 77 4 38 1.931610 1.932009 25
24 156 4 44 1.740874 1.740883 23
25 134 5 13 2.440197 2.440753 28
26 182 5 18 1.896495 1.896799 25
27 133 5 28 1.909330 1.909701 23
28 132 5 29 1.964796 1.965334 23
29 131 5 39 1.950265 1.950805 23
30 164 5 45 1.742451 1.742457 21
31 104 6 15 2.390090 2.390807 27
32 148 6 20 1.950763 1.951132 23
33 105 6 27 1.944052 1.944468 26
34 107 6 31 1.905536 1.905989 23
35 106 6 40 1.931349 1.931906 25
36 170 6 46 1.742973 1.742984 23
37 167 7 16 2.209862 2.210400 25
38 181 7 19 1.858030 1.858392 23
39 168 7 25 1.879160 1.879703 24
40 125 7 32 1.886650 1.887231 24
41 177 7 38 1.976372 1.976945 25
42 171 7 47 1.908595 1.909869 23
43 57 8 14 2.397379 2.398090 27
44 62 8 17 1.901202 1.901498 23
45 67 8 26 1.973112 1.973471 23
46 58 8 30 1.907121 1.907585 25
47 66 8 37 1.959163 1.959722 23
48 56 8 48 1.743686 1.743695 23
49 119 9 14 2.396552 2.397470 28
50 180 9 19 2.047692 2.047842 24
51 122 9 23 2.012045 2.012296 24
52 116 9 30 2.012304 2.012700 24
53 165 9 36 1.995818 1.996189 24
54 150 9 49 1.779638 1.779646 22
55 121 10 16 2.466700 2.467445 29
56 176 10 17 1.998842 1.999095 25
57 117 10 24 1.985904 1.986156 25
58 139 10 32 2.045928 2.046131 24
59 166 10 35 2.018391 2.018790 25
60 149 10 50 1.777623 1.777625 22
61 94 11 13 2.359863 2.360578 27
62 175 11 20 1.926021 1.926458 25
63 130 11 22 1.932494 1.932863 23
64 109 11 29 1.937579 1.938098 23
65 147 11 33 1.940640 1.941166 23
66 111 11 51 1.742118 1.742129 26
67 112 12 15 2.420595 2.421364 27
68 108 12 18 1.990600 1.990849 23
69 174 12 21 2.001777 2.002031 25
70 138 12 31 2.020093 2.020418 29
71 163 12 34 2.048655 2.048980 24
72 113 12 52 1.780255 1.780259 22
73 128 13 53 1.648168 1.648177 21
74 127 14 53 1.644771 1.644771 20
75 89 15 53 1.647395 1.647402 21
76 126 16 53 1.665609 1.665684 22
77 161 25 27 3.198647 3.215656 35
78 135 26 28 3.231435 3.238595 35
79 179 47 54 0.978723 0.978933 20

Timing

Factor
Cpu 64062.93
System 474.65
Elapsed 65593.46


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