GENERAL INFO

Title: /AsMoW As01Mo07W05O40-2H-iso-219545010
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115869
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo7O40W5
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: -1
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 0.54
System 0.04
Elapsed 1.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 2.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.04
Elapsed 1.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.30

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -381.9571 eV
Kinetic Energy 407.4506 eV
Coulomb (Steric+OrbInt) Energy -121.5822 eV
XC Energy -346.8722 eV
Solvation -2.0641 eV
Total Bonding Energy -445.0250 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082888
Orthogonalized Fragments: 0.00042351917383
SCF: 0.00024249510841

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
-1.75140977 -3.47461257 -3.39182503 5.16186455

Quadrupole moment

XX YY ZZ XY XZ YZ
16.51984801 -63.19215520 17.12738937 26.24522401 -15.47554302 -42.76507202

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.223569 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.093 41.295 229.663 320.051
Internal Energy (kcal.mol-1): 0.889 0.889 136.181 137.959
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 227.181 233.143
G (kJ.mol-1 // kcal.mol-1) -42757.9 // -10219.4

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.044554 -2.500825 2.613640
Mo -0.070496 -2.597899 -2.533317
Mo 0.190493 2.557814 -2.606295
Mo 2.577360 2.554371 -0.080472
Mo -2.503968 2.554444 0.023159
Mo -2.544210 -2.538831 -0.081485
Mo -2.492084 -0.179881 -2.626096
W -0.115566 2.560344 2.548511
W 2.533222 -2.526504 0.173379
W -2.610848 0.180827 2.547307
W 2.554408 -0.086148 2.583967
W 2.560392 0.097662 -2.535511
O 0.997152 -0.975686 0.961641
O -0.962597 -0.988119 -0.989272
O 1.001871 0.979040 -0.988917
O -0.975592 0.987098 0.946098
O -2.982667 -1.150549 1.183310
O 2.977288 -1.160275 -1.098179
O -2.975135 1.181307 -1.081693
O 3.023783 1.163742 1.171500
O 1.154480 -1.145235 -2.976029
O 1.165509 1.165244 2.997627
O -1.145453 1.172092 -2.936145
O -1.184089 -1.155423 3.025163
O -1.142232 3.045891 -1.122878
O -1.117607 -3.002538 1.142673
O 1.145646 2.999561 1.150717
O 1.183205 -3.000970 -1.111886
O 3.417316 -1.489286 1.510889
O -3.388073 -1.483476 -1.517501
O 3.409422 1.517084 -1.524959
O -3.409868 1.540230 1.521940
O 1.525578 -1.508366 3.408206
O 1.546370 1.505439 -3.454920
O -1.488470 1.493065 3.419802
O -1.496176 -1.533427 -3.471527
O -1.511434 -3.396657 -1.541623
O -1.534342 3.373190 1.502062
O 1.553339 -3.374510 1.488445
O 1.518842 3.413900 -1.532120
O -0.230960 -3.726171 3.768164
O 0.279381 -3.786363 -3.705752
O -0.179725 3.747672 -3.772035
O 0.180574 3.773788 3.726669
O 3.860322 -3.745835 -0.235473
O 3.750595 3.756356 0.223061
O -3.798895 3.854079 -0.265897
O -3.733366 -3.726538 0.219910
O -3.708665 0.216479 -3.757016
O -3.803382 -0.134232 3.742261
O 3.748459 0.218874 3.778807
O 3.774359 -0.261818 -3.696112
As 0.010656 0.001134 -0.030927
H -4.514649 3.724508 -0.929353
H 3.935973 -4.631472 0.184784

Total CPs

Type CP Number
3,-3 55
3,+1 38
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.044554 -2.500825 2.613640 0.1240647E+06
2 -0.070496 -2.597899 -2.533317 0.1240647E+06
3 0.190493 2.557814 -2.606295 0.1240647E+06
4 2.577360 2.554371 -0.080472 0.1240647E+06
5 -2.503968 2.554444 0.023159 0.1240648E+06
6 -2.544210 -2.538831 -0.081485 0.1240647E+06
7 -2.492084 -0.179881 -2.626096 0.1240647E+06
8 -0.115566 2.560344 2.548511 0.4361414E+07
9 2.533222 -2.526504 0.173379 0.4361413E+07
10 -2.610848 0.180827 2.547307 0.4361414E+07
11 2.554408 -0.086148 2.583967 0.4361414E+07
12 2.560392 0.097662 -2.535511 0.4361413E+07
13 0.997152 -0.975686 0.961641 0.3190213E+03
14 -0.962597 -0.988119 -0.989272 0.3190409E+03
15 1.001871 0.979040 -0.988917 0.3190306E+03
16 -0.975592 0.987098 0.946098 0.3190384E+03
17 -2.982667 -1.150549 1.183310 0.3189554E+03
18 2.977288 -1.160275 -1.098179 0.3189305E+03
19 -2.975135 1.181307 -1.081693 0.3191649E+03
20 3.023783 1.163742 1.171500 0.3189589E+03
21 1.154480 -1.145235 -2.976029 0.3189535E+03
22 1.165509 1.165244 2.997627 0.3188833E+03
23 -1.145453 1.172092 -2.936145 0.3190133E+03
24 -1.184089 -1.155423 3.025163 0.3190045E+03
25 -1.142232 3.045891 -1.122878 0.3191063E+03
26 -1.117607 -3.002538 1.142673 0.3190275E+03
27 1.145646 2.999561 1.150717 0.3189531E+03
28 1.183205 -3.000970 -1.111886 0.3189773E+03
29 3.417316 -1.489286 1.510889 0.3190164E+03
30 -3.388073 -1.483476 -1.517501 0.3191503E+03
31 3.409422 1.517084 -1.524959 0.3190768E+03
32 -3.409868 1.540230 1.521940 0.3190857E+03
33 1.525578 -1.508366 3.408206 0.3190596E+03
34 1.546370 1.505439 -3.454920 0.3190849E+03
35 -1.488470 1.493065 3.419802 0.3189896E+03
36 -1.496176 -1.533427 -3.471527 0.3191632E+03
37 -1.511434 -3.396657 -1.541623 0.3191544E+03
38 -1.534342 3.373190 1.502062 0.3190978E+03
39 1.553339 -3.374510 1.488445 0.3191147E+03
40 1.518842 3.413900 -1.532120 0.3191522E+03
41 -0.230960 -3.726171 3.768164 0.3196071E+03
42 0.279381 -3.786363 -3.705752 0.3196121E+03
43 -0.179725 3.747672 -3.772035 0.3196098E+03
44 0.180574 3.773788 3.726669 0.3194567E+03
45 3.860322 -3.745835 -0.235473 0.3187048E+03
46 3.750595 3.756356 0.223061 0.3196007E+03
47 -3.798895 3.854079 -0.265897 0.3188143E+03
48 -3.733366 -3.726538 0.219910 0.3196012E+03
49 -3.708665 0.216479 -3.757016 0.3196072E+03
50 -3.803382 -0.134232 3.742261 0.3194532E+03
51 3.748459 0.218874 3.778807 0.3194565E+03
52 3.774359 -0.261818 -3.696112 0.3194570E+03
53 0.010656 0.001134 -0.030927 0.4276080E+05
54 -4.514649 3.724508 -0.929353 0.4425445E+00
55 3.935973 -4.631472 0.184784 0.4389907E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.490752 1.691599 -0.578763 0.8495444E-02 0.3331682E-01 0.8989232E-03 0.7315765E+00 -0.1461967E+01 0.6568379E-02 -0.4807552E-02 0.1760827E-02
57 -0.506335 -1.664821 0.523317 0.8872265E-02 0.3435521E-01 0.9651455E-03 0.7626842E+00 -0.1474784E+01 0.6817625E-02 -0.5046449E-02 0.1771177E-02
59 -1.656067 -0.536297 0.522966 0.8672660E-02 0.3360187E-01 0.9226103E-03 0.7507642E+00 -0.1474070E+01 0.6651440E-02 -0.4902413E-02 0.1749028E-02
61 -2.887908 -0.204868 -0.193924 0.5095400E-02 0.2156996E-01 0.4511377E-03 0.4820156E+00 -0.1776023E+01 0.4028203E-02 -0.2663918E-02 0.1364286E-02
62 -1.082692 -1.374119 -2.202178 0.2623081E-01 0.1039092E+00 0.1457637E-01 0.1535721E+01 -0.3753998E+01 0.2396717E-01 -0.2195705E-01 0.2010121E-02
65 2.173255 -1.044462 1.395638 0.2956612E-01 0.1176374E+00 0.1781993E-01 0.1655992E+01 -0.2960493E+01 0.2772318E-01 -0.2603700E-01 0.1686173E-02
73 -0.191624 -0.192164 -2.826844 0.5334414E-02 0.2194368E-01 0.4975150E-03 0.5114246E+00 -0.2105221E+01 0.4124885E-02 -0.2763851E-02 0.1361034E-02
75 -2.151000 -1.355581 -1.099232 0.2858296E-01 0.1171625E+00 0.1930081E-01 0.1571580E+01 -0.5108570E+01 0.2719918E-01 -0.2510773E-01 0.2091451E-02
78 -1.353646 -2.169371 -1.102141 0.2838848E-01 0.1161331E+00 0.1899805E-01 0.1567571E+01 -0.5160380E+01 0.2694081E-01 -0.2484834E-01 0.2092474E-02
80 -1.728547 -1.751934 1.750056 0.1216778E-01 0.6147357E-01 0.2518146E-02 0.7215673E+00 -0.1251521E+01 0.1209382E-01 -0.8819241E-02 0.3274576E-02
82 -1.656017 0.498549 -0.577914 0.8933877E-02 0.3567429E-01 0.1049849E-02 0.7430038E+00 -0.1483800E+01 0.7050138E-02 -0.5181703E-02 0.1868436E-02
83 -2.170892 1.345261 1.106091 0.2789362E-01 0.1118041E+00 0.1776327E-01 0.1581237E+01 -0.5314798E+01 0.2600022E-01 -0.2404941E-01 0.1950810E-02
84 -1.723374 1.766998 -1.705765 0.1218506E-01 0.6098549E-01 0.2537992E-02 0.7290649E+00 -0.1286005E+01 0.1201685E-01 -0.8787322E-02 0.3229525E-02
87 0.541162 -0.538816 -1.653704 0.9534147E-02 0.3672094E-01 0.1130150E-02 0.8044564E+00 -0.1505839E+01 0.7351006E-02 -0.5521778E-02 0.1829228E-02
89 -0.214395 -2.888859 -0.235172 0.5451644E-02 0.2315532E-01 0.5176399E-03 0.5025448E+00 -0.1761319E+01 0.4344078E-02 -0.2899326E-02 0.1444752E-02
90 -0.519003 0.538045 -1.643166 0.9487097E-02 0.3657687E-01 0.1154814E-02 0.8009932E+00 -0.1545633E+01 0.7316888E-02 -0.5489558E-02 0.1827330E-02
91 0.183742 0.189962 -2.824639 0.5370412E-02 0.2202603E-01 0.5235695E-03 0.5152557E+00 -0.2494804E+01 0.4143882E-02 -0.2781256E-02 0.1362626E-02
94 -0.539012 -0.534868 1.661721 0.7962793E-02 0.3060717E-01 0.7540552E-03 0.7148786E+00 -0.1455161E+01 0.6012879E-02 -0.4373965E-02 0.1638914E-02
101 0.238463 2.933374 -0.235300 0.5329835E-02 0.2260118E-01 0.4912097E-03 0.4958363E+00 -0.1749935E+01 0.4233801E-02 -0.2817306E-02 0.1416495E-02
102 1.165779 1.318680 -2.194284 0.2769613E-01 0.1116697E+00 0.1734196E-01 0.1564502E+01 -0.4616072E+01 0.2589110E-01 -0.2386477E-01 0.2026329E-02
105 -1.168193 2.162041 1.267219 0.2987586E-01 0.1254020E+00 0.2336965E-01 0.1580676E+01 -0.1235392E+02 0.2915949E-01 -0.2696849E-01 0.2191000E-02
106 -0.150017 2.915210 0.159637 0.5551938E-02 0.2327410E-01 0.6437809E-03 0.5154040E+00 -0.4220802E+01 0.4378833E-02 -0.2939139E-02 0.1439693E-02
107 0.534440 -1.665180 -0.547668 0.9065903E-02 0.3574660E-01 0.1029372E-02 0.7598540E+00 -0.1456543E+01 0.7089525E-02 -0.5242400E-02 0.1847125E-02
108 -0.090197 0.082366 2.896462 0.5002463E-02 0.2025430E-01 0.5058447E-03 0.4978162E+00 -0.7192132E+01 0.3795838E-02 -0.2528102E-02 0.1267737E-02
109 -1.253625 1.196791 2.153130 0.2797541E-01 0.1133833E+00 0.1870712E-01 0.1566841E+01 -0.7455383E+01 0.2629944E-01 -0.2425307E-01 0.2046372E-02
123 0.545401 1.664474 0.508285 0.8882174E-02 0.3449299E-01 0.9682571E-03 0.7610523E+00 -0.1469215E+01 0.6842622E-02 -0.5061996E-02 0.1780625E-02
126 0.540672 0.542227 1.642356 0.8500899E-02 0.3283811E-01 0.8654238E-03 0.7430359E+00 -0.1452498E+01 0.6489680E-02 -0.4769833E-02 0.1719847E-02
129 0.202319 -2.893286 0.194617 0.5618145E-02 0.2354133E-01 0.6139667E-03 0.5197211E+00 -0.2637337E+01 0.4433344E-02 -0.2981355E-02 0.1451989E-02
136 1.659619 -0.514874 -0.538611 0.9624290E-02 0.3822885E-01 0.1174287E-02 0.7849399E+00 -0.1453817E+01 0.7621782E-02 -0.5686351E-02 0.1935432E-02
146 0.087803 -0.095095 2.889853 0.5002215E-02 0.2037724E-01 0.5111583E-03 0.4947721E+00 -0.7100228E+01 0.3816293E-02 -0.2538277E-02 0.1278016E-02
148 1.069380 -1.372175 2.160588 0.2745373E-01 0.1098665E+00 0.1641195E-01 0.1567051E+01 -0.3860036E+01 0.2548470E-01 -0.2350275E-01 0.1981941E-02
150 1.732597 -1.742355 -1.720108 0.1242311E-01 0.6303886E-01 0.2646606E-02 0.7284318E+00 -0.1247564E+01 0.1241979E-01 -0.9079865E-02 0.3339926E-02
151 1.688765 0.541193 0.525010 0.8629830E-02 0.3346719E-01 0.9017454E-03 0.7475914E+00 -0.1456304E+01 0.6620356E-02 -0.4873915E-02 0.1746442E-02
154 1.754193 1.751959 1.735914 0.1230347E-01 0.6252290E-01 0.2595837E-02 0.7226924E+00 -0.1243359E+01 0.1230319E-01 -0.8975644E-02 0.3327541E-02
156 1.392859 2.171017 -1.092259 0.2765641E-01 0.1121277E+00 0.1729566E-01 0.1554390E+01 -0.4276487E+01 0.2595004E-01 -0.2386815E-01 0.2081885E-02
158 0.979838 -2.147040 1.491710 0.2689450E-01 0.1085638E+00 0.1238497E-01 0.1532382E+01 -0.1901461E+01 0.2502569E-01 -0.2291042E-01 0.2115267E-02
159 2.883569 0.211806 -0.178102 0.5338166E-02 0.2247861E-01 0.5150693E-03 0.4998394E+00 -0.1991037E+01 0.4214590E-02 -0.2809526E-02 0.1405064E-02
163 2.177127 1.404885 -1.053655 0.2898857E-01 0.1177103E+00 0.1814019E-01 0.1601438E+01 -0.3222675E+01 0.2747278E-01 -0.2551800E-01 0.1954784E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 1.741853 0.528790 -1.723777 0.5030132E-01 0.2059964E+00 0.1043079E+00 0.2292904E+01 0.1986759E-01 0.5401315E-01 -0.5652720E-01 -0.2514050E-02
60 -1.710082 1.745169 0.478389 0.4647615E-01 0.1899944E+00 0.8612503E-01 0.2178993E+01 0.2830299E-01 0.4891559E-01 -0.5033258E-01 -0.1416988E-02
63 -3.257198 0.010414 3.195033 0.2575258E+00 0.9288445E+00 0.3567996E+01 0.7733416E+01 0.1291698E-02 0.4541049E+00 -0.6759988E+00 -0.2218938E+00
67 -3.180942 -3.175011 0.078833 0.2460478E+00 0.8768522E+00 0.3211518E+01 0.7592520E+01 0.7843569E-03 0.4235386E+00 -0.6278642E+00 -0.2043256E+00
68 -1.976314 2.960230 0.806483 0.1332307E+00 0.5175313E+00 0.8979874E+00 0.4627544E+01 0.2488086E-01 0.1860427E+00 -0.2427025E+00 -0.5665984E-01
69 -3.022201 0.906923 1.989863 0.1667482E+00 0.6604852E+00 0.1521303E+01 0.5270502E+01 0.6874609E-01 0.2551262E+00 -0.3451311E+00 -0.9000491E-01
70 -2.955017 2.005535 0.813276 0.1110664E+00 0.4288360E+00 0.5993737E+00 0.4123760E+01 0.1880941E-01 0.1451567E+00 -0.1831044E+00 -0.3794770E-01
71 -2.966775 -1.970290 -0.839097 0.1258386E+00 0.4872472E+00 0.7970262E+00 0.4469104E+01 0.4098251E-01 0.1719395E+00 -0.2220671E+00 -0.5012766E-01
72 -2.758700 -1.801335 0.585498 0.1347071E+00 0.5746228E+00 0.1009802E+01 0.4245031E+01 0.1085746E-01 0.1974076E+00 -0.2511595E+00 -0.5375192E-01
74 -2.946381 -0.865088 -2.024390 0.1390711E+00 0.5385987E+00 0.9911160E+00 0.4776130E+01 0.5244164E-01 0.1969505E+00 -0.2592514E+00 -0.6230084E-01
77 -3.202951 3.219224 -0.151915 0.1657969E+00 0.6272891E+00 0.1448083E+01 0.5496752E+01 0.1220946E+00 0.2482170E+00 -0.3396118E+00 -0.9139477E-01
79 -2.791860 -0.527392 1.818495 0.1387901E+00 0.5822456E+00 0.1077624E+01 0.4403227E+01 0.1410438E-01 0.2038642E+00 -0.2621671E+00 -0.5830284E-01
81 -3.143683 0.032219 -3.230919 0.2457548E+00 0.8814214E+00 0.3217731E+01 0.7538175E+01 0.4779590E-02 0.4237498E+00 -0.6271442E+00 -0.2033944E+00
85 -2.733857 1.817367 -0.564052 0.1771097E+00 0.7320631E+00 0.1768404E+01 0.5257773E+01 0.8539115E-02 0.2823864E+00 -0.3817571E+00 -0.9937065E-01
86 -1.953766 -0.897600 -3.055329 0.1570412E+00 0.6081526E+00 0.1294216E+01 0.5179526E+01 0.6882566E-01 0.2326064E+00 -0.3131746E+00 -0.8056822E-01
88 -1.693008 -0.571152 -1.769687 0.4585785E-01 0.1954773E+00 0.9022264E-01 0.2071125E+01 0.1986398E-01 0.4944863E-01 -0.5002794E-01 -0.5793086E-03
93 -1.850955 -0.525072 2.785397 0.1158576E+00 0.4887771E+00 0.7322355E+00 0.3881888E+01 0.1929134E-01 0.1605203E+00 -0.1988463E+00 -0.3832600E-01
96 0.064216 -2.901002 0.049453 0.5650522E-02 0.2284244E-01 0.7407947E-03 0.5407770E+00 0.1873535E+01 0.4321768E-02 -0.2932926E-02 0.1388842E-02
97 -1.777859 0.534022 -2.770712 0.1336523E+00 0.5605231E+00 0.9746701E+00 0.4295167E+01 0.1465305E-01 0.1937347E+00 -0.2473386E+00 -0.5360393E-01
98 -1.755196 0.574272 1.710164 0.4351176E-01 0.1765090E+00 0.7297676E-01 0.2101475E+01 0.1555088E-01 0.4487354E-01 -0.4561984E-01 -0.7463014E-03
99 -1.986325 -2.969754 -0.848828 0.1222814E+00 0.4756897E+00 0.7525943E+00 0.4364055E+01 0.3441108E-01 0.1657790E+00 -0.2126355E+00 -0.4685652E-01
100 -1.787120 -2.764074 0.566382 0.1330540E+00 0.5525298E+00 0.9564603E+00 0.4324848E+01 0.1105982E-01 0.1916553E+00 -0.2451781E+00 -0.5352282E-01
103 -1.718054 -1.728005 -0.526044 0.4461227E-01 0.1890179E+00 0.8389029E-01 0.2045821E+01 0.9610384E-02 0.4761533E-01 -0.4797621E-01 -0.3608717E-03
104 -1.775677 2.795115 -0.586363 0.1674036E+00 0.6906080E+00 0.1557698E+01 0.5073679E+01 0.1550731E-01 0.2610981E+00 -0.3495443E+00 -0.8844614E-01
110 -0.068730 2.923496 0.077542 0.5558153E-02 0.2275349E-01 0.7111259E-03 0.5281809E+00 0.3416193E+01 0.4292996E-02 -0.2897621E-02 0.1395376E-02
111 -0.832599 -2.998571 -1.996652 0.1419498E+00 0.5543700E+00 0.1042575E+01 0.4801439E+01 0.5979046E-01 0.2033022E+00 -0.2680120E+00 -0.6470974E-01
112 0.828143 -1.965746 3.009720 0.1316071E+00 0.5150146E+00 0.8847306E+00 0.4556089E+01 0.4401690E-01 0.1836046E+00 -0.2384556E+00 -0.5485097E-01
114 -0.846006 1.980543 2.992187 0.1416550E+00 0.5610895E+00 0.1064822E+01 0.4727527E+01 0.3224539E-01 0.2040385E+00 -0.2678046E+00 -0.6376612E-01
115 -0.567420 -2.748284 1.831680 0.1317905E+00 0.5464374E+00 0.9346145E+00 0.4304070E+01 0.4933303E-02 0.1890689E+00 -0.2415285E+00 -0.5245959E-01
116 -0.819012 -2.024093 -3.005755 0.1135965E+00 0.4422859E+00 0.6400643E+00 0.4151310E+01 0.2758337E-01 0.1502170E+00 -0.1898626E+00 -0.3964558E-01
117 -0.509229 2.794150 -1.825202 0.9957571E-01 0.4083808E+00 0.5052823E+00 0.3609692E+01 0.1378004E-01 0.1294855E+00 -0.1568758E+00 -0.2739030E-01
118 -0.868932 2.977889 1.983151 0.1433098E+00 0.5671501E+00 0.1097147E+01 0.4768423E+01 0.5673068E-01 0.2072088E+00 -0.2726301E+00 -0.6542130E-01
119 0.019345 0.024108 -2.837006 0.5407283E-02 0.2152072E-01 0.6336319E-03 0.5334021E+00 0.2246901E+01 0.4065087E-02 -0.2749994E-02 0.1315094E-02
121 -0.458309 -0.475363 -0.493588 0.1909048E+00 0.5367987E+00 0.1477950E+01 0.8125119E+01 0.1735473E-02 0.2711978E+00 -0.4081960E+00 -0.1369982E+00
122 0.592117 -2.791584 -1.781104 0.1320672E+00 0.5550693E+00 0.9578058E+00 0.4251978E+01 0.3410358E-01 0.1908508E+00 -0.2429343E+00 -0.5208349E-01
124 -0.507480 -1.757242 -1.726921 0.4383124E-01 0.1852659E+00 0.8032387E-01 0.2026706E+01 0.3048784E-01 0.4652262E-01 -0.4672877E-01 -0.2061540E-03
125 -0.464057 0.475636 0.439661 0.1842533E+00 0.4990310E+00 0.1322147E+01 0.8238432E+01 0.3966376E-02 0.2544732E+00 -0.3841886E+00 -0.1297154E+00
127 0.115948 -3.234133 -3.161388 0.2471249E+00 0.8801796E+00 0.3242582E+01 0.7619082E+01 0.4308928E-02 0.4261200E+00 -0.6321951E+00 -0.2060751E+00
128 -0.101985 -3.157661 3.231857 0.2471667E+00 0.8716466E+00 0.3219983E+01 0.7695839E+01 0.4756754E-03 0.4247766E+00 -0.6316416E+00 -0.2068649E+00
131 -0.513327 1.823138 -2.761851 0.1272122E+00 0.5349404E+00 0.8781447E+00 0.4144981E+01 0.1150451E-01 0.1815450E+00 -0.2293548E+00 -0.4780986E-01
132 -0.536529 1.736741 1.709530 0.4599142E-01 0.1862675E+00 0.8323222E-01 0.2184092E+01 0.1285171E-01 0.4799563E-01 -0.4942439E-01 -0.1428761E-02
133 0.514680 -1.705864 1.754058 0.4024071E-01 0.1674247E+00 0.6472201E-01 0.1944925E+01 0.3869082E-01 0.4147198E-01 -0.4108778E-01 0.3842033E-03
135 0.833625 -2.944034 2.015722 0.9624562E-01 0.3828939E+00 0.4536136E+00 0.3637779E+01 0.3360641E-01 0.1218525E+00 -0.1479814E+00 -0.2612898E-01
137 0.574626 -1.826979 -2.749322 0.1280543E+00 0.5373583E+00 0.8878793E+00 0.4171955E+01 0.4997202E-02 0.1829695E+00 -0.2315994E+00 -0.4862992E-01
139 0.564558 1.814400 2.772433 0.1368255E+00 0.5803211E+00 0.1057693E+01 0.4314099E+01 0.9616015E-02 0.2010353E+00 -0.2569903E+00 -0.5595501E-01
140 0.556258 2.777120 1.800740 0.1420821E+00 0.5966701E+00 0.1131876E+01 0.4467982E+01 0.1180923E-01 0.2105246E+00 -0.2718818E+00 -0.6135712E-01
141 0.585143 1.733729 -1.761684 0.4377303E-01 0.1866587E+00 0.8073718E-01 0.2007132E+01 0.1957749E-01 0.4672015E-01 -0.4677562E-01 -0.5546688E-04
142 -0.007542 3.194978 -3.230202 0.2466755E+00 0.8788726E+00 0.3227938E+01 0.7607301E+01 0.5901471E-02 0.4250558E+00 -0.6303935E+00 -0.2053377E+00
143 0.044413 3.218051 3.187065 0.2577472E+00 0.9329045E+00 0.3584343E+01 0.7710794E+01 0.1574222E-02 0.4552105E+00 -0.6771949E+00 -0.2219844E+00
144 1.755077 1.731471 -0.526420 0.4333215E-01 0.1837859E+00 0.7837165E-01 0.2004401E+01 0.1329786E-01 0.4598019E-01 -0.4601389E-01 -0.3370393E-04
145 0.486784 -0.469105 0.444919 0.1825827E+00 0.4934819E+00 0.1293686E+01 0.8205559E+01 0.8324752E-02 0.2509676E+00 -0.3785647E+00 -0.1275971E+00
147 -0.607822 -1.785029 2.814006 0.1571329E+00 0.6635723E+00 0.1395223E+01 0.4751565E+01 0.2804817E-01 0.2419707E+00 -0.3180483E+00 -0.7607759E-01
149 0.890971 2.991080 -2.023182 0.1462128E+00 0.5694209E+00 0.1110274E+01 0.4910836E+01 0.5977514E-01 0.2114173E+00 -0.2804795E+00 -0.6906211E-01
152 1.807310 -0.564273 -2.753418 0.1442876E+00 0.6061869E+00 0.1169565E+01 0.4512200E+01 0.9509999E-02 0.2149993E+00 -0.2784519E+00 -0.6345261E-01
153 0.488080 0.471687 -0.493409 0.1892828E+00 0.5302922E+00 0.1446009E+01 0.8108672E+01 0.2205946E-02 0.2675473E+00 -0.4025215E+00 -0.1349742E+00
155 0.906872 1.989061 -3.034979 0.1440533E+00 0.5634574E+00 0.1080346E+01 0.4841248E+01 0.5777591E-01 0.2075694E+00 -0.2742745E+00 -0.6670508E-01
157 1.735455 -1.715658 0.550003 0.5498589E-01 0.2244666E+00 0.1250637E+00 0.2440882E+01 0.1811019E-01 0.6024013E-01 -0.6436360E-01 -0.4123471E-02
160 1.739646 -0.523293 1.734965 0.4458656E-01 0.1800754E+00 0.7700682E-01 0.2145353E+01 0.1563796E-01 0.4610944E-01 -0.4720005E-01 -0.1090605E-02
161 1.811176 0.581280 2.788577 0.1484257E+00 0.6291782E+00 0.1259950E+01 0.4557093E+01 0.9717729E-02 0.2243307E+00 -0.2913668E+00 -0.6703614E-01
162 2.009703 0.845007 -3.005029 0.1355049E+00 0.5325852E+00 0.9633070E+00 0.4625396E+01 0.2805879E-01 0.1914066E+00 -0.2496669E+00 -0.5826029E-01
164 1.993000 -2.960546 0.879331 0.1830881E+00 0.7193536E+00 0.1853405E+01 0.5655066E+01 0.5205119E-01 0.2893920E+00 -0.3989455E+00 -0.1095535E+00
165 2.006787 2.984987 -0.844120 0.1196797E+00 0.4654020E+00 0.7168858E+00 0.4303471E+01 0.3285949E-01 0.1610189E+00 -0.2056872E+00 -0.4466835E-01
166 2.751726 -1.793510 -0.503895 0.1474157E+00 0.6269543E+00 0.1225600E+01 0.4521509E+01 0.3266859E-01 0.2226082E+00 -0.2884778E+00 -0.6586963E-01
167 2.788243 0.577522 1.827755 0.1384528E+00 0.5808042E+00 0.1070697E+01 0.4396289E+01 0.1054085E-01 0.2031917E+00 -0.2611823E+00 -0.5799062E-01
168 3.201740 0.078710 3.231682 0.2581512E+00 0.9311259E+00 0.3585688E+01 0.7745716E+01 0.1470199E-02 0.4556975E+00 -0.6786135E+00 -0.2229160E+00
169 2.794641 1.816144 0.581704 0.1366553E+00 0.5771160E+00 0.1031340E+01 0.4329068E+01 0.1330732E-01 0.2002849E+00 -0.2562909E+00 -0.5600593E-01
170 3.205622 3.198252 0.081054 0.2465094E+00 0.8749850E+00 0.3214663E+01 0.7632528E+01 0.5216207E-03 0.4240953E+00 -0.6294443E+00 -0.2053490E+00
171 2.994297 1.994026 -0.841624 0.1282704E+00 0.5000140E+00 0.8352343E+00 0.4496160E+01 0.4035604E-01 0.1770083E+00 -0.2290131E+00 -0.5200478E-01
172 3.227217 -3.199690 -0.019346 0.1798572E+00 0.6988181E+00 0.1786828E+01 0.5651047E+01 0.1157118E+00 0.2810136E+00 -0.3873226E+00 -0.1063091E+00
173 2.765143 -0.569341 -1.768264 0.1347896E+00 0.5626833E+00 0.1011526E+01 0.4339535E+01 0.2106054E-01 0.1955216E+00 -0.2503723E+00 -0.5485073E-01
174 2.984911 -1.958539 0.886279 0.1560941E+00 0.6063922E+00 0.1290802E+01 0.5142454E+01 0.3359872E-01 0.2309964E+00 -0.3103947E+00 -0.7939832E-01
175 2.995881 -0.831036 2.004508 0.1339339E+00 0.5349182E+00 0.9527098E+00 0.4516581E+01 0.3952658E-01 0.1898198E+00 -0.2459100E+00 -0.5609021E-01
176 3.916623 -4.437937 0.095211 0.3250032E+00 -0.1821284E+01 0.6341859E+01 -0.5812750E+01 0.2627473E-02 0.1375639E+00 -0.7304487E+00 -0.5928849E+00
177 -2.726533 0.530929 -1.815159 0.8562220E-01 0.3488710E+00 0.3600435E+00 0.3285430E+01 0.2145098E-01 0.1059031E+00 -0.1245885E+00 -0.1868538E-01
178 -2.000248 0.877017 2.993710 0.1455604E+00 0.5730777E+00 0.1124702E+01 0.4843268E+01 0.3108283E-01 0.2111616E+00 -0.2790539E+00 -0.6789222E-01
179 -0.002800 -0.004744 2.894019 0.5005209E-02 0.2015990E-01 0.5331618E-03 0.5006049E+00 0.1170008E+02 0.3780489E-02 -0.2521004E-02 0.1259486E-02
180 1.809057 -2.760969 -0.511864 0.1461231E+00 0.6104460E+00 0.1191931E+01 0.4576122E+01 0.2386538E-01 0.2181358E+00 -0.2836601E+00 -0.6552430E-01
181 1.817582 2.771708 0.568629 0.1312890E+00 0.5536827E+00 0.9437340E+00 0.4220846E+01 0.6816764E-02 0.1896558E+00 -0.2408910E+00 -0.5123516E-01
182 1.994988 -0.842095 3.003530 0.1442838E+00 0.5679490E+00 0.1103621E+01 0.4815780E+01 0.3482872E-01 0.2086214E+00 -0.2752555E+00 -0.6663413E-01
183 3.218172 -0.096442 -3.164396 0.2573091E+00 0.9388893E+00 0.3591288E+01 0.7639951E+01 0.4760897E-02 0.4553594E+00 -0.6759964E+00 -0.2206371E+00
184 -4.356096 3.749422 -0.784659 0.3251904E+00 -0.1787700E+01 0.6284348E+01 -0.5927633E+01 0.1520108E-02 0.1435846E+00 -0.7340941E+00 -0.5905096E+00
185 2.993443 0.852292 -1.985245 0.1449607E+00 0.5706281E+00 0.1113548E+01 0.4830706E+01 0.4131577E-01 0.2099604E+00 -0.2772637E+00 -0.6730334E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.088998 1.144629 -1.100284 0.5325833E-02 0.2088469E-01 0.1627511E-03 0.5359173E+00 -0.3998815E+00 0.3947134E-02 -0.2673096E-02 0.1274038E-02
66 -1.088589 -1.084130 1.129797 0.5050559E-02 0.1946923E-01 0.1390056E-03 0.5262153E+00 -0.7599967E-01 0.3671747E-02 -0.2476186E-02 0.1195561E-02
76 -2.328485 -0.052218 -0.040071 0.4597722E-02 0.1910113E-01 0.1814179E-03 0.4586260E+00 -0.4804506E+00 0.3548533E-02 -0.2321783E-02 0.1226749E-02
92 1.103327 -1.133297 -1.107294 0.5528387E-02 0.2180497E-01 0.1710481E-03 0.5462462E+00 -0.1229814E+00 0.4130448E-02 -0.2809654E-02 0.1320794E-02
95 0.003153 0.000663 -2.333846 0.4912613E-02 0.1991697E-01 0.2089778E-03 0.4911839E+00 -0.3453405E+00 0.3727116E-02 -0.2474989E-02 0.1252127E-02
113 -0.012662 -0.003941 2.316531 0.4368935E-02 0.1763072E-01 0.1474116E-03 0.4563546E+00 -0.2469389E+00 0.3273698E-02 -0.2139715E-02 0.1133983E-02
120 1.121756 1.101664 1.097652 0.5156892E-02 0.1996041E-01 0.1451261E-03 0.5314027E+00 -0.5406852E-01 0.3768694E-02 -0.2547285E-02 0.1221408E-02
130 0.040058 2.321584 -0.051660 0.4665217E-02 0.1927344E-01 0.1751537E-03 0.4657009E+00 -0.4419174E+00 0.3586225E-02 -0.2354091E-02 0.1232134E-02
134 0.003397 -2.309152 -0.012495 0.4826373E-02 0.1989796E-01 0.1886104E-03 0.4773528E+00 -0.3778041E+00 0.3712090E-02 -0.2449692E-02 0.1262399E-02
138 2.342089 0.042854 0.004229 0.4804798E-02 0.1988377E-01 0.1944023E-03 0.4741397E+00 -0.3337817E+00 0.3706782E-02 -0.2442621E-02 0.1264161E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.441842 2.443368 32
2 147 1 24 1.867892 1.868324 27
3 115 1 26 1.940638 1.941152 27
4 112 1 33 1.951856 1.952762 29
5 135 1 39 2.075047 2.075554 27
6 128 1 41 1.705962 1.705970 22
7 124 2 14 2.402356 2.404159 30
8 137 2 21 1.951101 1.951617 27
9 122 2 28 1.937704 1.938228 27
10 116 2 36 2.011444 2.012283 27
11 111 2 37 1.922959 1.923792 27
12 127 2 42 1.705715 1.705724 21
13 141 3 15 2.401411 2.403249 30
14 131 3 23 1.952890 1.953454 27
15 117 3 25 2.053022 2.053610 29
16 155 3 34 1.914697 1.915411 25
17 149 3 40 1.910824 1.911633 26
18 142 3 43 1.706392 1.706404 21
19 132 4 16 2.404677 2.406455 31
20 139 4 22 1.946576 1.946934 27
21 140 4 27 1.933234 1.933688 28
22 114 4 35 1.945019 1.945750 27
23 118 4 38 1.941315 1.941730 27
24 143 4 44 1.717033 1.717040 24
25 157 5 13 2.320756 2.322603 27
26 166 5 18 1.918498 1.919111 24
27 180 5 28 1.923426 1.923957 28
28 174 5 29 1.909550 1.910354 28
29 164 5 39 1.846262 1.847094 23
30 172 5 45 1.848005 1.849975 25
31 144 6 15 2.406056 2.407881 27
32 169 6 20 1.923689 1.924199 28
33 181 6 27 1.940057 1.940546 28
34 171 6 31 1.963374 1.964243 27
35 165 6 40 1.991615 1.992559 25
36 170 6 46 1.706863 1.706873 22
37 60 7 16 2.375778 2.377222 27
38 85 7 19 1.824336 1.825202 23
39 104 7 25 1.846415 1.847077 24
40 70 7 32 2.023766 2.024874 24
41 68 7 38 1.948762 1.950081 25
42 77 7 47 1.857267 1.858919 23
43 103 8 14 2.393801 2.395657 30
44 72 8 17 1.928543 1.929008 25
45 100 8 26 1.936177 1.936767 27
46 71 8 30 1.971807 1.972715 25
47 99 8 37 1.983556 1.984426 26
48 67 8 48 1.707507 1.707517 21
49 88 9 14 2.381548 2.383387 27
50 177 9 19 2.114556 2.115169 28
51 97 9 23 1.933230 1.933804 27
52 74 9 30 1.931615 1.932470 25
53 86 9 36 1.881136 1.881738 23
54 81 9 49 1.707674 1.707689 21
55 98 10 16 2.426521 2.428126 31
56 79 10 17 1.941983 1.942426 25
57 93 10 24 2.012350 2.012729 30
58 69 10 32 1.880900 1.881332 25
59 178 10 35 1.934670 1.935353 28
60 63 10 50 1.717357 1.717366 22
61 160 11 13 2.418318 2.419917 27
62 167 11 20 1.943605 1.944016 25
63 161 11 22 1.914716 1.915095 26
64 175 11 29 1.965936 1.966440 27
65 182 11 33 1.939217 1.939911 27
66 168 11 51 1.716519 1.716525 23
67 58 12 15 2.365960 2.367615 27
68 173 12 18 1.955027 1.955462 27
69 152 12 21 1.927547 1.927994 25
70 185 12 31 1.938254 1.938958 28
71 162 12 34 1.963515 1.964191 24
72 183 12 52 1.717537 1.717541 22
73 145 13 53 1.706617 1.706640 24
74 121 14 53 1.686495 1.686496 22
75 153 15 53 1.690134 1.690138 23
76 125 16 53 1.702759 1.702766 23
77 119 21 23 3.265163 3.276200 35
78 179 22 24 3.302554 3.313348 35
79 110 25 27 3.225798 3.240219 35
80 96 26 28 3.221301 3.230744 35
81 176 45 55 0.983206 0.983522 20
82 184 47 54 0.984514 0.984799 21

Timing

Factor
Cpu 284634.52
System 529.38
Elapsed 286555.84


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