GENERAL INFO

Title: /AsTaW As01Ta07W04O39-1H-iso-1089513
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114793
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta7W4
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 0.69
System 0.04
Elapsed 2.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.36
System 0.04
Elapsed 2.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 3.06

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 2.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.42
System 0.08
Elapsed 3.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -344.7149 eV
Kinetic Energy 413.5526 eV
Coulomb (Steric+OrbInt) Energy 102.6889 eV
XC Energy -449.0183 eV
Solvation -200.1989 eV
Total Bonding Energy -477.6907 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059506
Orthogonalized Fragments: 0.00038672939430
SCF: 0.00028313923071

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
12.73458413 -10.81846584 3.98362141 17.17783676

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.24084748 -16.23443853 -41.40906880 38.38361637 37.73119183 10.85723111

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.617411 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.545 41.822 238.559 329.926
Internal Energy (kcal.mol-1): 0.889 0.889 121.410 123.188
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.336 226.297
G (kJ.mol-1 // kcal.mol-1) -45983.8 // -10990.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.082423 -2.572781 2.588164
W -0.092105 2.590177 2.570942
W 2.520782 -2.609619 0.058319
W 2.555173 0.047453 -2.648746
As -0.085935 -0.077464 -0.077836
Ta 0.069587 2.549772 -2.568257
Ta 2.628308 2.559049 -0.142410
Ta -2.629373 2.521686 0.058808
Ta -2.655068 -2.554427 -0.146890
Ta -2.625787 -0.214644 -2.772794
Ta -2.596789 0.134640 2.598564
Ta 2.590642 -0.120787 2.581961
O 0.940184 -1.036455 0.940888
O -1.117597 -1.028390 -1.025687
O 0.958733 0.905766 -1.037507
O -0.984808 0.967947 0.971375
O -3.096300 -1.203725 1.238681
O 3.038990 -1.190095 -1.119653
O -3.122464 1.169353 -1.134268
O 3.112693 1.205565 1.248154
O 1.406563 -1.175037 -3.223840
O 1.126505 1.181972 3.072946
O -1.187094 1.152058 -3.103086
O -1.134430 -1.206984 3.117616
O -1.190504 3.135139 -1.186083
O -1.138009 -3.032952 1.234190
O 1.158933 3.048567 1.216502
O 1.258747 -3.256091 -1.039085
O 3.446086 -1.568767 1.560889
O -3.558372 -1.642325 -1.607842
O 3.521185 1.474996 -1.493361
O -3.519839 1.569646 1.633386
O 1.470113 -1.559947 3.501544
O 1.650243 1.511665 -3.479265
O -1.468227 1.558150 3.506107
O -1.995747 -1.429203 -4.001565
O -1.529649 -3.779250 -1.324885
O -1.483092 3.457515 1.603390
O 1.550201 -3.450218 1.607440
O 1.548596 3.470487 -1.529001
O -0.222282 -3.839558 3.803067
O 3.954261 -0.205369 -3.737204
O -0.183915 3.791937 -3.887060
O 0.261001 3.815893 3.816214
O 3.848188 -3.786972 -0.161459
O 3.872493 3.853205 0.199427
O -3.877395 3.847794 -0.192956
O -3.921989 -3.810712 0.250378
O -4.074163 0.439749 -3.716568
O -3.793805 -0.201264 3.934889
O 3.811829 0.171957 3.907993
H -0.589217 -3.458397 -1.270227

Total CPs

Type CP Number
3,-3 52
3,+1 36
3,-1 75
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.082423 -2.572781 2.588164 0.4361415E+07
2 -0.092105 2.590177 2.570942 0.4361415E+07
3 2.520782 -2.609619 0.058319 0.4361415E+07
4 2.555173 0.047453 -2.648746 0.4361415E+07
5 -0.085935 -0.077464 -0.077836 0.4276095E+05
6 0.069587 2.549772 -2.568257 0.3882647E+07
7 2.628308 2.559049 -0.142410 0.3882647E+07
8 -2.629373 2.521686 0.058808 0.3882647E+07
9 -2.655068 -2.554427 -0.146890 0.3882647E+07
10 -2.625787 -0.214644 -2.772794 0.3882647E+07
11 -2.596789 0.134640 2.598564 0.3882647E+07
12 2.590642 -0.120787 2.581961 0.3882647E+07
13 0.940184 -1.036455 0.940888 0.3190166E+03
14 -1.117597 -1.028390 -1.025687 0.3190676E+03
15 0.958733 0.905766 -1.037507 0.3190131E+03
16 -0.984808 0.967947 0.971375 0.3190029E+03
17 -3.096300 -1.203725 1.238681 0.3188066E+03
18 3.038990 -1.190095 -1.119653 0.3188332E+03
19 -3.122464 1.169353 -1.134268 0.3189095E+03
20 3.112693 1.205565 1.248154 0.3188134E+03
21 1.406563 -1.175037 -3.223840 0.3192408E+03
22 1.126505 1.181972 3.072946 0.3188465E+03
23 -1.187094 1.152058 -3.103086 0.3187930E+03
24 -1.134430 -1.206984 3.117616 0.3188565E+03
25 -1.190504 3.135139 -1.186083 0.3188017E+03
26 -1.138009 -3.032952 1.234190 0.3188917E+03
27 1.158933 3.048567 1.216502 0.3188572E+03
28 1.258747 -3.256091 -1.039085 0.3191739E+03
29 3.446086 -1.568767 1.560889 0.3188721E+03
30 -3.558372 -1.642325 -1.607842 0.3188185E+03
31 3.521185 1.474996 -1.493361 0.3188746E+03
32 -3.519839 1.569646 1.633386 0.3188347E+03
33 1.470113 -1.559947 3.501544 0.3188752E+03
34 1.650243 1.511665 -3.479265 0.3188689E+03
35 -1.468227 1.558150 3.506107 0.3188647E+03
36 -1.995747 -1.429203 -4.001565 0.3189997E+03
37 -1.529649 -3.779250 -1.324885 0.3186169E+03
38 -1.483092 3.457515 1.603390 0.3189104E+03
39 1.550201 -3.450218 1.607440 0.3188803E+03
40 1.548596 3.470487 -1.529001 0.3188343E+03
41 -0.222282 -3.839558 3.803067 0.3191205E+03
42 3.954261 -0.205369 -3.737204 0.3190929E+03
43 -0.183915 3.791937 -3.887060 0.3190079E+03
44 0.261001 3.815893 3.816214 0.3191117E+03
45 3.848188 -3.786972 -0.161459 0.3191027E+03
46 3.872493 3.853205 0.199427 0.3190100E+03
47 -3.877395 3.847794 -0.192956 0.3189890E+03
48 -3.921989 -3.810712 0.250378 0.3190153E+03
49 -4.074163 0.439749 -3.716568 0.3189632E+03
50 -3.793805 -0.201264 3.934889 0.3190199E+03
51 3.811829 0.171957 3.907993 0.3190144E+03
52 -0.589217 -3.458397 -1.270227 0.4464545E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.232906 1.357684 1.144008 0.2371109E-01 0.8503169E-01 0.1014576E-01 0.1585933E+01 -0.4518356E+01 0.1979089E-01 -0.1832386E-01 0.1467034E-02
56 -3.044185 -0.267251 -0.222562 0.4975356E-02 0.1848495E-01 0.3276640E-03 0.5405490E+00 -0.1736355E+01 0.3497159E-02 -0.2373081E-02 0.1124078E-02
57 -1.755078 0.523104 -0.554734 0.8549738E-02 0.3130298E-01 0.8396519E-03 0.7869531E+00 -0.1535173E+01 0.6243579E-02 -0.4661413E-02 0.1582166E-02
58 -0.631124 0.493175 -1.723834 0.8184841E-02 0.3053200E-01 0.7924114E-03 0.7502541E+00 -0.1523979E+01 0.6043114E-02 -0.4453229E-02 0.1589885E-02
65 -1.354253 1.110530 2.212075 0.2441622E-01 0.9178012E-01 0.1149540E-01 0.1542867E+01 -0.3912818E+01 0.2119688E-01 -0.1944872E-01 0.1748154E-02
69 -1.742451 -0.557777 0.589264 0.8314077E-02 0.3038830E-01 0.7699340E-03 0.7737431E+00 -0.1499025E+01 0.6044415E-02 -0.4491754E-02 0.1552661E-02
71 -2.296241 -1.068870 -1.560053 0.2526419E-01 0.9630024E-01 0.1089984E-01 0.1556544E+01 -0.2263450E+01 0.2229569E-01 -0.2051632E-01 0.1779371E-02
73 1.255197 -2.228337 1.209309 0.2742815E-01 0.1109873E+00 0.1789378E-01 0.1548819E+01 -0.7396175E+01 0.2566035E-01 -0.2357388E-01 0.2086473E-02
78 -2.065558 2.064054 2.087850 0.1147763E-01 0.4916625E-01 0.1409290E-02 0.8185276E+00 -0.1144706E+01 0.9871206E-02 -0.7450849E-02 0.2420357E-02
79 -1.820549 1.773978 -1.801492 0.1049865E-01 0.4549768E-01 0.1413944E-02 0.7623944E+00 -0.1288009E+01 0.9028245E-02 -0.6682071E-02 0.2346174E-02
83 -1.798150 -1.780996 1.836875 0.1149070E-01 0.5416039E-01 0.1956919E-02 0.7444618E+00 -0.1260154E+01 0.1070675E-01 -0.7873394E-02 0.2833351E-02
84 -0.633972 -1.697021 0.511471 0.8699072E-02 0.3284342E-01 0.9148429E-03 0.7720043E+00 -0.1521039E+01 0.6530373E-02 -0.4849890E-02 0.1680482E-02
87 -0.580157 1.681244 -0.597970 0.7463069E-02 0.2713639E-01 0.5748501E-03 0.7237526E+00 -0.1419829E+01 0.5341066E-02 -0.3898035E-02 0.1443031E-02
88 2.195670 1.311528 -1.116459 0.2347006E-01 0.8798959E-01 0.1090870E-01 0.1506742E+01 -0.5160169E+01 0.2018900E-01 -0.1838060E-01 0.1808401E-02
89 0.305422 -1.941196 -0.738126 0.5601849E-02 0.2159602E-01 0.5196717E-03 0.5638001E+00 -0.2365829E+01 0.4106663E-02 -0.2814321E-02 0.1292342E-02
96 -1.455871 2.195154 1.036158 0.2403023E-01 0.8950823E-01 0.9627063E-02 0.1540566E+01 -0.2398467E+01 0.2066359E-01 -0.1895013E-01 0.1713465E-02
98 0.110844 -0.123052 3.060735 0.5428061E-02 0.2135598E-01 0.5675540E-03 0.5409637E+00 -0.6176054E+01 0.4040698E-02 -0.2742400E-02 0.1298298E-02
99 1.709279 0.523939 0.531307 0.6420960E-02 0.2375464E-01 0.4296336E-03 0.6434745E+00 -0.1395298E+01 0.4596003E-02 -0.3253345E-02 0.1342657E-02
100 0.530646 0.472057 1.693911 0.7200357E-02 0.2781312E-01 0.5871166E-03 0.6652020E+00 -0.1392443E+01 0.5406408E-02 -0.3859538E-02 0.1546870E-02
104 -0.097823 3.043716 0.102687 0.4896893E-02 0.1893427E-01 0.4435954E-03 0.5139241E+00 -0.6716093E+01 0.3561160E-02 -0.2388754E-02 0.1172407E-02
105 -0.577532 -0.565592 1.699047 0.7580828E-02 0.2888040E-01 0.6430224E-03 0.6980251E+00 -0.1406321E+01 0.5653368E-02 -0.4086637E-02 0.1566731E-02
108 -0.300804 -0.598525 -3.306804 0.2772113E-02 0.9712612E-02 0.8221187E-04 0.3881165E+00 -0.1532689E+01 0.1775836E-02 -0.1123520E-02 0.6523166E-03
112 -0.164339 0.141109 3.065263 0.5390433E-02 0.2136128E-01 0.5221506E-03 0.5345956E+00 -0.2902792E+01 0.4036031E-02 -0.2731743E-02 0.1304288E-02
115 0.062938 -3.125673 0.098905 0.5331358E-02 0.2075883E-01 0.5446212E-03 0.5400989E+00 -0.6294227E+01 0.3926965E-02 -0.2664221E-02 0.1262744E-02
118 0.561803 1.677805 0.479146 0.6962955E-02 0.2668412E-01 0.5500805E-03 0.6556665E+00 -0.1410599E+01 0.5176348E-02 -0.3681667E-02 0.1494681E-02
124 1.659112 -0.574280 -0.557108 0.8203016E-02 0.3276407E-01 0.8307019E-03 0.7017320E+00 -0.1412213E+01 0.6418661E-02 -0.4646305E-02 0.1772356E-02
130 1.063731 1.394466 -2.243748 0.2499742E-01 0.9425357E-01 0.1094658E-01 0.1562454E+01 -0.2571390E+01 0.2184505E-01 -0.2012670E-01 0.1718344E-02
132 1.395231 2.144302 -1.100743 0.2334209E-01 0.8462588E-01 0.9867280E-02 0.1552421E+01 -0.4097712E+01 0.1957827E-01 -0.1800007E-01 0.1578197E-02
133 1.801722 1.791098 1.819343 0.1160720E-01 0.5460551E-01 0.1983853E-02 0.7509123E+00 -0.1252892E+01 0.1080942E-01 -0.7967455E-02 0.2841961E-02
134 2.061554 -2.067070 2.116610 0.1198989E-01 0.5390007E-01 0.1715793E-02 0.8030008E+00 -0.1156004E+01 0.1078675E-01 -0.8098490E-02 0.2688264E-02
135 0.556838 -1.628050 -1.655823 0.3039296E-02 0.1154660E-01 0.7845814E-04 0.3805811E+00 -0.1141237E+01 0.2107535E-02 -0.1328419E-02 0.7791162E-03
138 1.402541 -1.066531 2.182720 0.2307664E-01 0.8504125E-01 0.8785184E-02 0.1515669E+01 -0.2485944E+01 0.1954414E-01 -0.1782797E-01 0.1716171E-02
140 2.099010 2.038486 -2.052775 0.1130655E-01 0.4768457E-01 0.1319467E-02 0.8230995E+00 -0.1141111E+01 0.9582809E-02 -0.7244476E-02 0.2338333E-02
143 3.049550 0.077052 -0.025230 0.4842055E-02 0.1866817E-01 0.4244140E-03 0.5115574E+00 -0.4826859E+01 0.3509271E-02 -0.2351501E-02 0.1157771E-02
145 1.689764 -1.999944 -1.919744 0.7454678E-02 0.3322169E-01 0.1025822E-02 0.5900738E+00 -0.1668549E+01 0.6353750E-02 -0.4402078E-02 0.1951672E-02
151 2.153902 -1.094547 1.403748 0.2442460E-01 0.9140668E-01 0.1121988E-01 0.1550057E+01 -0.3564522E+01 0.2113801E-01 -0.1942435E-01 0.1713659E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.855858 -2.796422 0.581554 0.9125540E-01 0.3908681E+00 0.4521200E+00 0.3260973E+01 0.2229936E-01 0.1182534E+00 -0.1387899E+00 -0.2053642E-01
55 0.900501 1.996058 -3.038202 0.9478414E-01 0.3938008E+00 0.4724536E+00 0.3447964E+01 0.2542855E-01 0.1222089E+00 -0.1459676E+00 -0.2375872E-01
59 -3.238233 -0.044368 3.314616 0.1935695E+00 0.7377333E+00 0.2026727E+01 0.6050278E+01 0.2572262E-02 0.3089343E+00 -0.4334354E+00 -0.1245010E+00
60 -3.401382 0.135689 -3.276980 0.1826970E+00 0.6879542E+00 0.1780880E+01 0.5892132E+01 0.2358561E-01 0.2835556E+00 -0.3951226E+00 -0.1115670E+00
61 -0.267807 -1.267343 -3.587698 0.3417563E-02 0.1130615E-01 0.2277166E-03 0.4725990E+00 0.2044972E+00 0.2106994E-02 -0.1387452E-02 0.7195425E-03
62 -3.333704 -3.227869 0.064298 0.1920401E+00 0.7429312E+00 0.2021311E+01 0.5929040E+01 0.1831208E-02 0.3073581E+00 -0.4289833E+00 -0.1216253E+00
63 -3.077657 0.896505 2.078688 0.1361851E+00 0.5476356E+00 0.1006706E+01 0.4535979E+01 0.2554849E-01 0.1947752E+00 -0.2526416E+00 -0.5786634E-01
64 -3.089159 2.014320 0.891559 0.1097524E+00 0.4474005E+00 0.6389737E+00 0.3875012E+01 0.7145204E-02 0.1468035E+00 -0.1817569E+00 -0.3495339E-01
66 1.725097 0.463912 -1.809451 0.4348771E-01 0.1693655E+00 0.7074062E-01 0.2188094E+01 0.1513198E-01 0.4366872E-01 -0.4499608E-01 -0.1327358E-02
67 -3.124053 -2.063517 -0.925425 0.1415498E+00 0.5642925E+00 0.1086400E+01 0.4694877E+01 0.5060415E-01 0.2044356E+00 -0.2677980E+00 -0.6336246E-01
68 -2.879835 -1.836278 0.588856 0.1250311E+00 0.5270530E+00 0.8811414E+00 0.4087481E+01 0.5758479E-02 0.1776055E+00 -0.2234477E+00 -0.4584222E-01
70 -3.107540 -0.964611 -2.151562 0.1039981E+00 0.4179136E+00 0.5633435E+00 0.3792297E+01 0.4357560E-02 0.1356878E+00 -0.1668972E+00 -0.3120939E-01
72 -2.881039 0.511620 -1.908844 0.7313400E-01 0.3136228E+00 0.2765397E+00 0.2810204E+01 0.3124874E-02 0.8899312E-01 -0.9958055E-01 -0.1058743E-01
75 -2.047024 -3.189731 -0.762032 0.1144910E+00 0.4414716E+00 0.6759822E+00 0.4213692E+01 0.9159988E-01 0.1510880E+00 -0.1918081E+00 -0.4072010E-01
76 0.053067 -3.407921 -1.184928 0.2925558E-01 0.9401275E-01 0.3487779E-01 0.2035984E+01 0.7806413E-02 0.2364414E-01 -0.2378510E-01 -0.1409563E-03
81 -2.883499 1.795184 -0.579506 0.1698466E+00 0.6896993E+00 0.1626674E+01 0.5204528E+01 0.1741570E-01 0.2645148E+00 -0.3566049E+00 -0.9209003E-01
82 -1.842632 -1.749352 -0.565346 0.5224615E-01 0.2208590E+00 0.1280576E+00 0.2278182E+01 0.2213655E-01 0.5777472E-01 -0.6033468E-01 -0.2559958E-02
85 -1.864710 2.838842 -0.601213 0.1204460E+00 0.5083073E+00 0.8138211E+00 0.3982361E+01 0.1352089E-01 0.1690622E+00 -0.2110475E+00 -0.4198535E-01
86 -2.022422 3.005632 0.870175 0.8640483E-01 0.3596374E+00 0.3846484E+00 0.3235776E+01 0.2682563E-02 0.1084273E+00 -0.1269453E+00 -0.1851796E-01
90 -2.287856 -0.865441 -3.430483 0.1862266E+00 0.7390021E+00 0.1930329E+01 0.5662873E+01 0.6589366E-02 0.2975368E+00 -0.4103231E+00 -0.1127863E+00
92 -1.834007 -0.605417 -1.864180 0.3917899E-01 0.1653960E+00 0.6670289E-01 0.1882970E+01 0.3208175E-01 0.4054250E-01 -0.3973599E-01 0.8065131E-03
93 -1.822999 -0.577115 2.861821 0.1047217E+00 0.4524867E+00 0.6157739E+00 0.3543249E+01 0.8294104E-02 0.1422175E+00 -0.1713133E+00 -0.2909582E-01
94 -1.863616 0.508145 -2.938888 0.1163590E+00 0.4867308E+00 0.7509883E+00 0.3926369E+01 0.1980783E-01 0.1607504E+00 -0.1998180E+00 -0.3906764E-01
95 -1.757074 0.533782 1.746609 0.4162047E-01 0.1734648E+00 0.7352257E-01 0.1985699E+01 0.1664277E-01 0.4326284E-01 -0.4315948E-01 0.1033639E-03
97 -1.993064 0.886508 3.067871 0.1133250E+00 0.4650177E+00 0.6900260E+00 0.3932660E+01 0.2349536E-01 0.1537011E+00 -0.1911479E+00 -0.3744672E-01
102 0.861967 -3.022239 2.057583 0.1335886E+00 0.5257354E+00 0.9215264E+00 0.4575743E+01 0.5668907E-01 0.1878571E+00 -0.2442804E+00 -0.5642329E-01
106 -0.835343 3.038933 2.046242 0.1592649E+00 0.6201072E+00 0.1342063E+01 0.5200119E+01 0.3558129E-01 0.2377108E+00 -0.3203949E+00 -0.8268405E-01
107 -0.565413 -1.839491 2.857793 0.1557143E+00 0.6291342E+00 0.1327205E+01 0.4936478E+01 0.1471568E-01 0.2342602E+00 -0.3112368E+00 -0.7697661E-01
109 -0.587885 -0.536179 -0.534245 0.1879984E+00 0.4984387E+00 0.1327166E+01 0.8529530E+01 0.2239544E-01 0.2602168E+00 -0.3958239E+00 -0.1356071E+00
111 0.034096 -0.049595 3.059443 0.5431224E-02 0.2115066E-01 0.6073501E-03 0.5467458E+00 0.6421199E+01 0.4006945E-02 -0.2726225E-02 0.1280720E-02
113 -0.518055 0.425606 0.427517 0.1725803E+00 0.4311900E+00 0.1053620E+01 0.8549284E+01 0.8844575E-02 0.2254636E+00 -0.3431297E+00 -0.1176661E+00
114 -0.080564 -3.254855 3.242047 0.2170207E+00 0.8036332E+00 0.2524262E+01 0.6720329E+01 0.3489854E-02 0.3589672E+00 -0.5170261E+00 -0.1580589E+00
116 -0.571211 -2.803299 1.861137 0.1651766E+00 0.6805093E+00 0.1529009E+01 0.5035315E+01 0.2056645E-01 0.2561923E+00 -0.3422574E+00 -0.8606502E-01
117 -0.528498 1.746246 1.738984 0.4124009E-01 0.1613319E+00 0.6193240E-01 0.2102610E+01 0.2444862E-01 0.4102275E-01 -0.4171251E-01 -0.6897626E-03
119 -0.600400 1.804620 -2.842709 0.1348833E+00 0.5753288E+00 0.1040497E+01 0.4249072E+01 0.1033068E-01 0.1977470E+00 -0.2516619E+00 -0.5391483E-01
120 0.499980 -1.773480 1.731118 0.4543278E-01 0.1775802E+00 0.7815945E-01 0.2244747E+01 0.1469933E-01 0.4620598E-01 -0.4801690E-01 -0.1810929E-02
121 0.575986 2.820531 1.844881 0.1569733E+00 0.6426309E+00 0.1366213E+01 0.4898101E+01 0.1596622E-01 0.2382581E+00 -0.3158585E+00 -0.7760038E-01
122 -0.065014 3.215130 -3.274846 0.1915630E+00 0.7301837E+00 0.1982623E+01 0.6007590E+01 0.3998787E-02 0.3044742E+00 -0.4264024E+00 -0.1219282E+00
123 0.097139 3.250032 3.241402 0.2164726E+00 0.7958927E+00 0.2497031E+01 0.6757149E+01 0.1905122E-02 0.3567307E+00 -0.5144882E+00 -0.1577575E+00
126 0.406399 -0.540678 0.411587 0.1717882E+00 0.4256323E+00 0.1039378E+01 0.8594764E+01 0.5324257E-02 0.2233641E+00 -0.3403201E+00 -0.1169560E+00
127 0.416603 0.394905 -0.541108 0.1751488E+00 0.4414295E+00 0.1100805E+01 0.8559144E+01 0.4079675E-02 0.2309990E+00 -0.3516407E+00 -0.1206417E+00
128 1.392267 -2.194155 -2.113256 0.7997930E-02 0.3096783E-01 0.1727405E-02 0.7117570E+00 0.3106116E+00 0.6079703E-02 -0.4417450E-02 0.1662254E-02
129 0.556270 1.835860 2.824653 0.1461753E+00 0.5984468E+00 0.1169307E+01 0.4670651E+01 0.1225495E-01 0.2162051E+00 -0.2827986E+00 -0.6659344E-01
131 0.496668 1.691249 -1.766189 0.4368103E-01 0.1830799E+00 0.8330809E-01 0.2039203E+01 0.1962739E-01 0.4606904E-01 -0.4636809E-01 -0.2990548E-03
136 0.821220 -2.024780 3.059378 0.1430882E+00 0.5594765E+00 0.1065304E+01 0.4821376E+01 0.2327686E-01 0.2056397E+00 -0.2714102E+00 -0.6577056E-01
137 1.698366 -1.789699 0.488058 0.4669794E-01 0.1817138E+00 0.8370928E-01 0.2296439E+01 0.1557961E-01 0.4767290E-01 -0.4991736E-01 -0.2244460E-02
141 0.852695 3.026243 -2.012903 0.1145928E+00 0.4662935E+00 0.6985032E+00 0.3995298E+01 0.4461571E-02 0.1553398E+00 -0.1941062E+00 -0.3876644E-01
144 1.835970 -2.955371 -0.527102 0.2099415E+00 0.8316016E+00 0.2469989E+01 0.6145093E+01 0.1798856E-01 0.3515282E+00 -0.4951559E+00 -0.1436278E+00
146 1.757847 1.699747 -0.574213 0.3433506E-01 0.1425103E+00 0.4631977E-01 0.1753867E+01 0.2484008E-01 0.3416605E-01 -0.3270453E-01 0.1461519E-02
147 1.851502 2.807719 0.577051 0.1022573E+00 0.4415022E+00 0.5841801E+00 0.3490094E+01 0.1527821E-01 0.1377872E+00 -0.1651989E+00 -0.2741166E-01
148 2.048020 3.033289 -0.876771 0.1294518E+00 0.5265878E+00 0.9102693E+00 0.4335002E+01 0.1919286E-01 0.1828796E+00 -0.2341123E+00 -0.5123265E-01
150 1.991755 -0.880338 3.057956 0.1097266E+00 0.4550435E+00 0.6505392E+00 0.3808437E+01 0.1862025E-01 0.1480491E+00 -0.1823373E+00 -0.3428822E-01
152 1.935089 -0.611935 -2.955976 0.2221418E+00 0.8661040E+00 0.2757225E+01 0.6482765E+01 0.6842264E-02 0.3782985E+00 -0.5400710E+00 -0.1617725E+00
153 1.813621 0.570342 2.831157 0.1135153E+00 0.4870646E+00 0.7271305E+00 0.3765164E+01 0.1478730E-01 0.1575890E+00 -0.1934119E+00 -0.3582288E-01
154 2.065699 0.829838 -3.077318 0.1563471E+00 0.5888366E+00 0.1262035E+01 0.5310084E+01 0.2875333E-01 0.2284216E+00 -0.3096340E+00 -0.8121244E-01
156 2.000964 -3.037283 0.880187 0.1214832E+00 0.4602214E+00 0.7274985E+00 0.4461765E+01 0.2780729E-01 0.1622619E+00 -0.2094684E+00 -0.4720653E-01
157 2.780555 -1.850961 -0.572231 0.1497815E+00 0.6103234E+00 0.1228488E+01 0.4769613E+01 0.1708905E-01 0.2230125E+00 -0.2934442E+00 -0.7043166E-01
158 2.995489 -2.050917 0.853852 0.1109069E+00 0.4420548E+00 0.6133825E+00 0.3990873E+01 0.1716259E-01 0.1471835E+00 -0.1838533E+00 -0.3666978E-01
159 2.876101 1.839652 0.595403 0.1201773E+00 0.5118188E+00 0.8172657E+00 0.3940344E+01 0.1529241E-01 0.1693341E+00 -0.2107134E+00 -0.4137936E-01
160 2.796874 -0.606514 -1.837845 0.1135825E+00 0.4604860E+00 0.6697257E+00 0.3986416E+01 0.6379261E-02 0.1532347E+00 -0.1913479E+00 -0.3811320E-01
161 3.033987 -0.890072 2.033982 0.1339332E+00 0.5372924E+00 0.9712839E+00 0.4496584E+01 0.2561158E-01 0.1902146E+00 -0.2461060E+00 -0.5589148E-01
162 3.308172 -0.087817 -3.234469 0.2121144E+00 0.7835449E+00 0.2402781E+01 0.6634875E+01 0.1846607E-01 0.3472042E+00 -0.4985222E+00 -0.1513180E+00
163 3.052094 0.800216 -2.027685 0.1037896E+00 0.4180332E+00 0.5340177E+00 0.3778550E+01 0.1401687E-01 0.1354872E+00 -0.1664661E+00 -0.3097888E-01
164 2.858542 0.584832 1.870157 0.1360060E+00 0.5733278E+00 0.1056563E+01 0.4323217E+01 0.1226670E-01 0.1988305E+00 -0.2543290E+00 -0.5549854E-01
165 3.245096 0.035233 3.292389 0.1930891E+00 0.7302588E+00 0.2003352E+01 0.6086945E+01 0.2765743E-02 0.3069200E+00 -0.4312753E+00 -0.1243553E+00
166 3.235131 -3.243398 -0.058762 0.2135330E+00 0.7917872E+00 0.2444470E+01 0.6639161E+01 0.1511580E-01 0.3509980E+00 -0.5040491E+00 -0.1530512E+00
167 3.092937 1.976409 -0.860329 0.1405312E+00 0.5587873E+00 0.1070434E+01 0.4684404E+01 0.2345643E-01 0.2021973E+00 -0.2646977E+00 -0.6250046E-01
168 3.295102 3.252390 0.039765 0.1925367E+00 0.7268057E+00 0.1989168E+01 0.6086731E+01 0.2867043E-02 0.3054622E+00 -0.4292231E+00 -0.1237608E+00
169 -3.297693 3.231336 -0.075257 0.1871305E+00 0.7143568E+00 0.1885410E+01 0.5905714E+01 0.2515310E-02 0.2948423E+00 -0.4110954E+00 -0.1162531E+00
170 -1.773060 1.709222 0.500230 0.4127040E-01 0.1726639E+00 0.7275626E-01 0.1967023E+01 0.1509367E-01 0.4292872E-01 -0.4269148E-01 0.2372472E-03
171 -0.801660 -3.529872 -1.282417 0.3209569E+00 -0.1619513E+01 0.5630925E+01 -0.6401868E+01 0.2421625E-02 0.1620773E+00 -0.7290328E+00 -0.5669555E+00
172 -0.823156 2.032103 3.053631 0.1388185E+00 0.5389460E+00 0.9921045E+00 0.4758608E+01 0.2029671E-01 0.1966840E+00 -0.2586316E+00 -0.6194753E-01
173 -0.600923 2.850676 -1.831549 0.1337027E+00 0.5543407E+00 0.1000671E+01 0.4345802E+01 0.1505407E-01 0.1927674E+00 -0.2469497E+00 -0.5418224E-01
174 1.731641 -0.562769 1.726669 0.3549087E-01 0.1472135E+00 0.5022091E-01 0.1794154E+01 0.2702565E-01 0.3554074E-01 -0.3427811E-01 0.1262636E-02
175 -2.851692 -0.576585 1.874353 0.1291905E+00 0.5442306E+00 0.9434555E+00 0.4180367E+01 0.1514829E-01 0.1855003E+00 -0.2349429E+00 -0.4944261E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
74 -2.422401 -0.021680 0.034670 0.4410554E-02 0.1718573E-01 0.1372548E-03 0.4756277E+00 -0.3707744E+00 0.3204872E-02 -0.2113311E-02 0.1091560E-02
77 -1.176933 1.130297 -1.169098 0.4820851E-02 0.1720831E-01 0.1090478E-03 0.5509108E+00 -0.3220174E+00 0.3263061E-02 -0.2224046E-02 0.1039015E-02
80 -1.947009 1.935403 1.952785 0.1136217E-01 0.4798663E-01 0.9757082E-03 0.8246354E+00 -0.7537674E+00 0.9646582E-02 -0.7296508E-02 0.2350074E-02
91 -1.165355 -1.113755 1.184025 0.4905016E-02 0.1838137E-01 0.1231340E-03 0.5308469E+00 -0.1979062E+00 0.3470133E-02 -0.2344922E-02 0.1125210E-02
101 -0.081080 -2.390848 -0.164384 0.3863986E-02 0.1550571E-01 0.9791035E-04 0.4228445E+00 -0.4037310E+00 0.2857473E-02 -0.1838518E-02 0.1018955E-02
103 0.027348 2.326825 -0.035163 0.3902032E-02 0.1546176E-01 0.1011664E-03 0.4310282E+00 -0.2323935E+00 0.2854645E-02 -0.1843851E-02 0.1010794E-02
110 0.001369 -0.028346 2.310642 0.4163493E-02 0.1679443E-01 0.1163593E-03 0.4421241E+00 -0.2662510E+00 0.3108456E-02 -0.2018305E-02 0.1090152E-02
125 1.126988 1.071549 1.070759 0.4075981E-02 0.1532300E-01 0.8665192E-04 0.4677239E+00 -0.6350125E-01 0.2852456E-02 -0.1874161E-02 0.9782945E-03
139 0.786758 -1.443754 -1.460404 0.2984304E-02 0.1164061E-01 0.6114105E-04 0.3661923E+00 -0.8340035E+00 0.2117714E-02 -0.1325276E-02 0.7924382E-03
142 2.334297 0.029737 0.037766 0.3889806E-02 0.1565054E-01 0.1045049E-03 0.4236078E+00 -0.2329456E+00 0.2884660E-02 -0.1856685E-02 0.1027974E-02
149 1.904895 -1.908458 1.950763 0.1174882E-01 0.5215919E-01 0.1094360E-02 0.8021820E+00 -0.6989794E+00 0.1043658E-01 -0.7833363E-02 0.2603217E-02
155 1.965373 1.911365 -1.931389 0.1119346E-01 0.4682079E-01 0.9196982E-03 0.8243568E+00 -0.7630935E+00 0.9411675E-02 -0.7118152E-02 0.2293523E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.410305 2.411823 29
2 107 1 24 1.904324 1.904629 27
3 116 1 26 1.880015 1.880398 27
4 136 1 33 1.945707 1.946154 27
5 102 1 39 1.971317 1.971823 26
6 114 1 41 1.781448 1.781459 24
7 126 2 13 1.735045 1.735060 23
8 109 2 14 1.693224 1.693251 22
9 127 2 15 1.725990 1.726005 23
10 113 2 16 1.732542 1.732549 22
11 131 3 15 2.415892 2.417852 29
12 119 3 23 1.954199 1.954426 27
13 173 3 25 1.959819 1.960006 25
14 55 3 34 2.099066 2.099307 29
15 141 3 40 2.028605 2.028822 25
16 122 3 43 1.829338 1.829341 27
17 117 4 16 2.446868 2.448614 32
18 129 4 22 1.928745 1.929110 28
19 121 4 27 1.899927 1.900267 29
20 172 4 35 1.957888 1.958308 27
21 106 4 38 1.903491 1.903883 27
22 123 4 44 1.782629 1.782635 27
23 137 5 13 2.398345 2.400130 28
24 157 5 18 1.916039 1.916528 25
25 144 5 28 1.793030 1.793183 24
26 158 5 29 2.048725 2.049136 25
27 156 5 39 2.012066 2.012527 25
28 166 5 45 1.787867 1.787888 24
29 146 6 15 2.514364 2.516418 29
30 159 6 20 2.000054 2.000223 27
31 147 6 27 2.060420 2.060629 27
32 167 6 31 1.948710 1.948949 25
33 148 6 40 1.979679 1.979911 25
34 168 6 46 1.827481 1.827486 25
35 170 7 16 2.439565 2.441273 29
36 81 7 19 1.869592 1.869745 25
37 85 7 25 1.999105 1.999256 26
38 64 7 32 2.044164 2.044365 28
39 86 7 38 2.139035 2.139321 29
40 169 7 47 1.838344 1.838350 24
41 82 8 14 2.337710 2.340387 30
42 68 8 17 1.984664 1.984841 25
43 54 8 26 2.106617 2.106862 28
44 67 8 30 1.944805 1.945072 26
45 75 8 37 2.038242 2.038700 28
46 62 8 48 1.827885 1.827895 27
47 92 9 14 2.447284 2.449486 31
48 72 9 19 2.201568 2.201693 27
49 94 9 23 2.011667 2.011828 26
50 70 9 30 2.065212 2.065435 27
51 90 9 36 1.839017 1.839024 25
52 60 9 49 1.848441 1.848448 24
53 95 10 16 2.437339 2.439283 30
54 175 10 17 1.972312 1.972513 26
55 93 10 24 2.051308 2.051536 27
56 63 10 32 1.960314 1.960545 26
57 97 10 35 2.030681 2.030913 29
58 59 10 50 1.825225 1.825230 28
59 174 11 13 2.501116 2.503187 29
60 164 11 20 1.952125 1.952320 27
61 153 11 22 2.020382 2.020682 25
62 161 11 29 1.967491 1.967745 27
63 150 11 33 2.042645 2.042867 24
64 165 11 51 1.826296 1.826301 24
65 66 12 15 2.425162 2.426839 30
66 160 12 18 2.025767 2.026069 27
67 152 12 21 1.773279 1.773376 24
68 163 12 31 2.075084 2.075497 27
69 154 12 34 1.911171 1.911529 25
70 162 12 42 1.790561 1.790591 25
71 128 21 28 3.020893 3.025251 33
72 61 21 36 3.499310 3.501292 37
73 111 22 24 3.289518 3.292674 35
74 76 28 52 1.873319 1.876399 27
75 171 37 52 0.995162 0.995221 18

Timing

Factor
Cpu 204066.67
System 533.40
Elapsed 205629.20


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