GENERAL INFO

Title: /AsTaW As01Ta06W03O34-2H-iso-122430
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114921
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO34Ta6W3
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 0.77
System 0.03
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 2.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 2.04

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -287.2530 eV
Kinetic Energy 356.8687 eV
Coulomb (Steric+OrbInt) Energy 122.1335 eV
XC Energy -399.0615 eV
Solvation -208.5642 eV
Total Bonding Energy -415.8765 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050951
Orthogonalized Fragments: 0.00034268925222
SCF: 0.00023525039204

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
-48.90091768 -1.34261020 3.14218376 49.02015576

Quadrupole moment

XX YY ZZ XY XZ YZ
121.79664094 30.75470856 1.23558924 -61.69425161 -8.69442140 -60.10238933

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.374979 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.010 41.060 216.853 306.923
Internal Energy (kcal.mol-1): 0.889 0.889 111.619 113.396
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 193.690 199.652
G (kJ.mol-1 // kcal.mol-1) -40031.9 // -9567.9

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.449395 -3.103974 -1.931910
Ta 3.074137 -0.621177 1.890205
Ta 2.478955 2.623995 0.022501
Ta 0.138564 -0.093376 3.707749
Ta 3.046114 -0.623258 -1.933501
Ta -0.469837 3.163151 -1.771291
O -0.053520 0.162726 -5.483119
O 3.958676 3.718917 0.052804
O -0.024402 0.162022 5.516717
O 0.551843 -0.754989 -1.413271
O -1.906822 -0.372139 -0.003829
O 0.158356 1.619436 0.001042
O 0.562897 -0.754714 1.393151
O -1.310334 -3.180336 1.691249
O 0.113359 1.733204 -3.051624
O -1.854051 -0.034789 3.243040
O 2.945750 1.306216 -1.336539
O -2.278753 2.204780 -1.891194
O 3.422026 -0.994985 0.002761
O -2.216292 2.248638 1.751917
O 0.866375 -3.323164 0.063640
O 0.091754 1.815034 2.983590
O -1.361361 -3.336109 -1.698863
O 2.969413 1.312880 1.394630
O -1.748458 -0.129229 -3.259324
O 2.024099 -0.082781 -3.566920
O -0.863766 4.572635 -2.878744
O 1.405681 3.614733 -1.404880
O 0.142725 -2.067959 3.631592
O 2.491218 -2.460654 -2.168457
O -1.031174 3.956262 -0.011967
O 2.405759 -2.451139 2.206841
O 0.815931 -4.713333 2.574620
O 2.097558 -0.057217 3.588188
O 0.170977 -2.039458 -3.673968
O 1.294714 3.587686 1.341479
O 0.903897 -4.778842 -2.585678
O 4.751375 -0.663530 -2.634445
O -0.935173 4.508450 2.812014
O 4.774633 -0.744708 2.580116
W -0.609732 3.104387 1.737719
W 0.018108 -0.106497 -3.707697
W 0.464710 -3.077931 1.906262
As -0.279484 -0.089960 -0.011578
H -2.014131 0.695717 2.578821
H -2.119909 1.286279 -2.253849

Total CPs

Type CP Number
3,-3 46
3,+1 32
3,-1 68
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.449395 -3.103974 -1.931910 0.3882647E+07
2 3.074137 -0.621177 1.890205 0.3882647E+07
3 2.478955 2.623995 0.022501 0.3882647E+07
4 0.138564 -0.093376 3.707749 0.3882647E+07
5 3.046114 -0.623258 -1.933501 0.3882647E+07
6 -0.469837 3.163151 -1.771291 0.3882647E+07
7 -0.053520 0.162726 -5.483119 0.3190686E+03
8 3.958676 3.718917 0.052804 0.3189776E+03
9 -0.024402 0.162022 5.516717 0.3189976E+03
10 0.551843 -0.754989 -1.413271 0.3190110E+03
11 -1.906822 -0.372139 -0.003829 0.3191602E+03
12 0.158356 1.619436 0.001042 0.3189964E+03
13 0.562897 -0.754714 1.393151 0.3189992E+03
14 -1.310334 -3.180336 1.691249 0.3191471E+03
15 0.113359 1.733204 -3.051624 0.3188183E+03
16 -1.854051 -0.034789 3.243040 0.3186298E+03
17 2.945750 1.306216 -1.336539 0.3188202E+03
18 -2.278753 2.204780 -1.891194 0.3186345E+03
19 3.422026 -0.994985 0.002761 0.3188072E+03
20 -2.216292 2.248638 1.751917 0.3191000E+03
21 0.866375 -3.323164 0.063640 0.3188116E+03
22 0.091754 1.815034 2.983590 0.3188277E+03
23 -1.361361 -3.336109 -1.698863 0.3190211E+03
24 2.969413 1.312880 1.394630 0.3188132E+03
25 -1.748458 -0.129229 -3.259324 0.3190914E+03
26 2.024099 -0.082781 -3.566920 0.3188584E+03
27 -0.863766 4.572635 -2.878744 0.3189963E+03
28 1.405681 3.614733 -1.404880 0.3188433E+03
29 0.142725 -2.067959 3.631592 0.3188437E+03
30 2.491218 -2.460654 -2.168457 0.3188726E+03
31 -1.031174 3.956262 -0.011967 0.3188438E+03
32 2.405759 -2.451139 2.206841 0.3188621E+03
33 0.815931 -4.713333 2.574620 0.3190617E+03
34 2.097558 -0.057217 3.588188 0.3188400E+03
35 0.170977 -2.039458 -3.673968 0.3188444E+03
36 1.294714 3.587686 1.341479 0.3188661E+03
37 0.903897 -4.778842 -2.585678 0.3189618E+03
38 4.751375 -0.663530 -2.634445 0.3189712E+03
39 -0.935173 4.508450 2.812014 0.3190704E+03
40 4.774633 -0.744708 2.580116 0.3189808E+03
41 -0.609732 3.104387 1.737719 0.4361415E+07
42 0.018108 -0.106497 -3.707697 0.4361415E+07
43 0.464710 -3.077931 1.906262 0.4361415E+07
44 -0.279484 -0.089960 -0.011578 0.4276104E+05
45 -2.014131 0.695717 2.578821 0.4425989E+00
46 -2.119909 1.286279 -2.253849 0.4426955E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.256146 -1.727682 0.874563 0.5269843E-02 0.1868152E-01 0.4603373E-03 0.5886589E+00 -0.6935417E+01 0.3571797E-02 -0.2473214E-02 0.1098583E-02
49 -1.899413 0.537523 1.424560 0.6159356E-02 0.2149655E-01 0.4576124E-03 0.6634426E+00 -0.1818181E+01 0.4176996E-02 -0.2979856E-02 0.1197140E-02
53 -1.266685 1.346913 2.621514 0.1399442E-01 0.6313207E-01 0.3174689E-02 0.8870637E+00 -0.1445789E+01 0.1285544E-01 -0.9927854E-02 0.2927582E-02
54 -1.834376 0.312957 -1.573520 0.5810503E-02 0.1996460E-01 0.3877627E-03 0.6481998E+00 -0.1776268E+01 0.3866643E-02 -0.2742137E-02 0.1124506E-02
56 -1.423852 1.125102 -0.932236 0.6371510E-02 0.2270438E-01 0.4880722E-03 0.6646209E+00 -0.1709191E+01 0.4412806E-02 -0.3149516E-02 0.1263290E-02
57 -1.482663 1.101371 0.859375 0.6877888E-02 0.2478740E-01 0.6327441E-03 0.6915242E+00 -0.1947772E+01 0.4845445E-02 -0.3494040E-02 0.1351405E-02
60 -1.334505 -0.174434 -1.662856 0.6135638E-02 0.2186771E-01 0.5184622E-03 0.6480015E+00 -0.2231416E+01 0.4235048E-02 -0.3003168E-02 0.1231880E-02
61 -1.222131 -0.130308 1.674551 0.6063399E-02 0.2178492E-01 0.4436716E-03 0.6377506E+00 -0.1679916E+01 0.4209709E-02 -0.2973189E-02 0.1236521E-02
63 -1.242864 1.245546 -2.712911 0.1398333E-01 0.6287352E-01 0.3124815E-02 0.8895353E+00 -0.1436935E+01 0.1280926E-01 -0.9900145E-02 0.2909118E-02
65 0.520784 3.509346 -0.043656 0.1144342E-01 0.4786673E-01 0.1334013E-02 0.8365774E+00 -0.1143526E+01 0.9646297E-02 -0.7325913E-02 0.2320385E-02
66 0.099393 0.901573 1.603341 0.7443403E-02 0.2866420E-01 0.6161658E-03 0.6821700E+00 -0.1378118E+01 0.5592110E-02 -0.4018171E-02 0.1573939E-02
68 1.425407 0.708785 0.874046 0.5961355E-02 0.2210041E-01 0.3556673E-03 0.6111123E+00 -0.1351596E+01 0.4246146E-02 -0.2967187E-02 0.1278958E-02
75 -0.422510 2.760151 -0.216172 0.2570594E-01 0.9675368E-01 0.1284662E-01 0.1594660E+01 -0.3940610E+01 0.2255433E-01 -0.2092024E-01 0.1634088E-02
79 1.692650 -0.722867 -0.019200 0.5684120E-02 0.2081671E-01 0.3208463E-03 0.5992937E+00 -0.1367800E+01 0.3989257E-02 -0.2774336E-02 0.1214921E-02
87 0.091571 0.926162 -1.604115 0.7385960E-02 0.2828548E-01 0.6049004E-03 0.6824348E+00 -0.1386356E+01 0.5518538E-02 -0.3965706E-02 0.1552832E-02
90 1.540736 1.392903 -2.256119 0.5124150E-02 0.1980471E-01 0.4764839E-03 0.5299251E+00 -0.4382883E+01 0.3738076E-02 -0.2524976E-02 0.1213100E-02
92 0.492498 -1.765237 -0.023007 0.8407490E-02 0.3280550E-01 0.8524725E-03 0.7302032E+00 -0.1435475E+01 0.6465696E-02 -0.4730016E-02 0.1735680E-02
96 0.354232 -1.589191 -2.397956 0.2507174E-01 0.9415481E-01 0.1171494E-01 0.1571851E+01 -0.3246436E+01 0.2185903E-01 -0.2017935E-01 0.1679678E-02
98 0.319215 -1.229354 2.574700 0.2564843E-01 0.9642602E-01 0.1284733E-01 0.1594117E+01 -0.4161843E+01 0.2247577E-01 -0.2084503E-01 0.1630735E-02
103 1.401520 -1.701393 -1.771746 0.2265280E-01 0.8206400E-01 0.9850284E-02 0.1522872E+01 -0.7376954E+01 0.1888454E-01 -0.1725308E-01 0.1631458E-02
105 2.119206 -2.151354 -0.065290 0.4201781E-02 0.1596443E-01 0.2983967E-03 0.4722610E+00 -0.3591113E+01 0.2974879E-02 -0.1958651E-02 0.1016228E-02
111 1.487785 1.685167 2.091705 0.5219406E-02 0.2017475E-01 0.5044203E-03 0.5364222E+00 -0.5616371E+01 0.3813383E-02 -0.2583078E-02 0.1230305E-02
112 0.998087 2.501885 0.503073 0.2361733E-01 0.8670958E-01 0.9341646E-02 0.1545008E+01 -0.2640284E+01 0.2003355E-01 -0.1838971E-01 0.1643842E-02
120 0.977608 2.532126 -0.562426 0.2154473E-01 0.7471232E-01 0.7167824E-02 0.1538589E+01 -0.2921470E+01 0.1724170E-01 -0.1580533E-01 0.1436378E-02
122 1.503138 -0.465940 -2.302928 0.2201209E-01 0.7996436E-01 0.8156759E-02 0.1489884E+01 -0.2908376E+01 0.1829146E-01 -0.1659183E-01 0.1699630E-02
123 1.409019 0.694086 -0.863879 0.6162875E-02 0.2299963E-01 0.3909756E-03 0.6206756E+00 -0.1366128E+01 0.4428075E-02 -0.3106244E-02 0.1321831E-02
125 1.474514 -1.490473 -2.966506 0.1118051E-01 0.4728241E-01 0.1333532E-02 0.8147343E+00 -0.1166112E+01 0.9485511E-02 -0.7150418E-02 0.2335093E-02
129 1.695354 -1.320207 1.755010 0.2366856E-01 0.8657289E-01 0.9427630E-02 0.1553046E+01 -0.2737834E+01 0.2003097E-01 -0.1841872E-01 0.1612253E-02
130 1.544369 1.399105 2.274141 0.5209480E-02 0.1998203E-01 0.4835397E-03 0.5398802E+00 -0.4104654E+01 0.3779835E-02 -0.2564161E-02 0.1215673E-02
132 1.466377 -1.439085 2.981950 0.1155082E-01 0.4793074E-01 0.1372313E-02 0.8485686E+00 -0.1167423E+01 0.9683145E-02 -0.7383605E-02 0.2299540E-02
137 1.519433 -0.451458 2.314424 0.2064843E-01 0.7064908E-01 0.6345097E-02 0.1515834E+01 -0.2833188E+01 0.1623703E-01 -0.1481178E-01 0.1425244E-02
141 3.084457 0.531894 0.022791 0.1111081E-01 0.4942740E-01 0.1630650E-02 0.7712964E+00 -0.1254414E+01 0.9826366E-02 -0.7295882E-02 0.2530485E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.968175 0.856560 -1.048875 0.7311010E-02 0.2602113E-01 0.1110260E-02 0.7293163E+00 0.1223237E+00 0.5127590E-02 -0.3749897E-02 0.1377693E-02
50 -1.921622 0.945636 0.931285 0.7339011E-02 0.2595051E-01 0.1108050E-02 0.7359751E+00 0.3390612E+00 0.5120874E-02 -0.3754120E-02 0.1366754E-02
51 -2.076676 1.231616 2.315989 0.3898160E-01 0.1145562E+00 0.6036574E-01 0.2695839E+01 0.6965467E-02 0.3196041E-01 -0.3528178E-01 -0.3321363E-02
52 -2.155901 1.494451 -2.171686 0.3152719E+00 -0.1542031E+01 0.5362434E+01 -0.6526226E+01 0.3679367E-02 0.1623133E+00 -0.7101345E+00 -0.5478211E+00
55 -1.340839 -1.746258 0.864377 0.5272100E-02 0.1855881E-01 0.5021598E-03 0.5929741E+00 0.5566730E+01 0.3551673E-02 -0.2463642E-02 0.1088030E-02
59 -1.989874 0.818602 -2.609755 0.3865070E-01 0.1133274E+00 0.5906917E-01 0.2686626E+01 0.4665370E-02 0.3157409E-01 -0.3481632E-01 -0.3242230E-02
62 -1.677274 -0.144128 -1.643403 0.6291944E-02 0.2181201E-01 0.7225084E-03 0.6774735E+00 0.5141359E+00 0.4251045E-02 -0.3049088E-02 0.1201956E-02
67 -1.414777 2.645373 -1.838320 0.1106153E+00 0.4388804E+00 0.6395120E+00 0.4002138E+01 0.9775769E-01 0.1463326E+00 -0.1829450E+00 -0.3661247E-01
69 -1.469390 2.640396 1.742015 0.1964280E+00 0.7791154E+00 0.2143175E+01 0.5870615E+01 0.1600937E-01 0.3204312E+00 -0.4460835E+00 -0.1256523E+00
70 -0.763212 3.572219 -0.835516 0.1196414E+00 0.4857475E+00 0.7711881E+00 0.4121023E+01 0.3595287E-01 0.1643653E+00 -0.2072937E+00 -0.4292840E-01
71 -0.824482 3.542537 0.804469 0.1279590E+00 0.4888987E+00 0.8200778E+00 0.4579792E+01 0.2147585E-01 0.1747771E+00 -0.2273294E+00 -0.5255238E-01
72 -0.784253 3.860131 2.314459 0.2082721E+00 0.7730316E+00 0.2319349E+01 0.6523308E+01 0.1275804E-01 0.3389521E+00 -0.4846462E+00 -0.1456942E+00
73 -0.680688 3.918383 -2.363557 0.1885991E+00 0.7207750E+00 0.1926153E+01 0.5929884E+01 0.9128065E-02 0.2982171E+00 -0.4162405E+00 -0.1180234E+00
74 1.297601 2.080122 0.011168 0.3366115E-01 0.1350598E+00 0.4257484E-01 0.1790476E+01 0.3036534E-01 0.3258586E-01 -0.3140676E-01 0.1179093E-02
76 -0.928165 -0.117188 -3.460612 0.1953546E+00 0.7698862E+00 0.2105043E+01 0.5886980E+01 0.1850597E-01 0.3171604E+00 -0.4418492E+00 -0.1246889E+00
78 -0.907574 -0.050353 3.451199 0.1114657E+00 0.4431660E+00 0.6518448E+00 0.4014350E+01 0.9550129E-01 0.1479870E+00 -0.1851825E+00 -0.3719548E-01
80 -1.071505 -0.227062 -0.007669 0.2047876E+00 0.5944224E+00 0.1695980E+01 0.8248168E+01 0.2000451E-02 0.3033577E+00 -0.4581098E+00 -0.1547521E+00
81 -1.805305 -0.016421 1.586326 0.6889705E-02 0.2449235E-01 0.9595732E-03 0.7018598E+00 0.3044606E+00 0.4798317E-02 -0.3473546E-02 0.1324771E-02
82 0.125038 -0.410069 0.663466 0.1596854E+00 0.3703311E+00 0.8276534E+00 0.8745774E+01 0.8759482E-02 0.1966732E+00 -0.3007636E+00 -0.1040904E+00
83 -0.491048 -3.128499 1.793185 0.2110812E+00 0.8406000E+00 0.2517594E+01 0.6134415E+01 0.7857423E-02 0.3549579E+00 -0.4997658E+00 -0.1448079E+00
84 -0.520965 -3.227276 -1.808525 0.1854910E+00 0.7466106E+00 0.1934637E+01 0.5568316E+01 0.7570532E-02 0.2976586E+00 -0.4086645E+00 -0.1110059E+00
85 0.104478 0.911292 3.316380 0.1075814E+00 0.4582381E+00 0.6417199E+00 0.3659464E+01 0.1154708E-01 0.1462441E+00 -0.1779287E+00 -0.3168457E-01
86 0.066261 0.865783 -3.348125 0.1367646E+00 0.5510814E+00 0.9990030E+00 0.4539626E+01 0.1549814E-01 0.1960845E+00 -0.2543987E+00 -0.5831420E-01
88 -0.069134 0.731683 -0.005677 0.1606667E+00 0.3760963E+00 0.8464252E+00 0.8700090E+01 0.6279617E-02 0.1990190E+00 -0.3040140E+00 -0.1049950E+00
91 0.478789 -1.896891 -1.635786 0.4498046E-01 0.1829875E+00 0.8638053E-01 0.2142389E+01 0.2078770E-01 0.4683251E-01 -0.4791815E-01 -0.1085642E-02
93 0.499198 -1.883957 1.619510 0.4964805E-01 0.1852639E+00 0.9211200E-01 0.2494553E+01 0.1917059E-01 0.5013359E-01 -0.5395121E-01 -0.3817616E-02
94 0.299379 -2.530229 2.808352 0.1178954E+00 0.4448860E+00 0.6764246E+00 0.4390620E+01 0.1359004E-01 0.1555362E+00 -0.1998510E+00 -0.4431472E-01
95 1.769447 -0.678776 -1.640354 0.3184626E-01 0.1279391E+00 0.3719133E-01 0.1723352E+01 0.4552123E-01 0.3051002E-01 -0.2903527E-01 0.1474756E-02
97 0.103453 -1.132617 -3.673617 0.1449683E+00 0.5616613E+00 0.1091753E+01 0.4908253E+01 0.3931482E-01 0.2084759E+00 -0.2765365E+00 -0.6806056E-01
99 0.141625 -1.139396 3.654662 0.1303199E+00 0.5271263E+00 0.9240709E+00 0.4379085E+01 0.4859987E-01 0.1840348E+00 -0.2362881E+00 -0.5225325E-01
100 -0.160394 2.340103 -0.873188 0.4276710E-01 0.1726192E+00 0.7539447E-01 0.2087887E+01 0.2111071E-01 0.4378693E-01 -0.4441906E-01 -0.6321234E-03
101 -0.225972 2.318703 0.855235 0.4631554E-01 0.1728828E+00 0.7760331E-01 0.2380890E+01 0.1600871E-01 0.4596441E-01 -0.4870813E-01 -0.2743720E-02
102 -0.170018 2.396405 -2.442933 0.1179129E+00 0.5001548E+00 0.7791545E+00 0.3906410E+01 0.1205695E-01 0.1647679E+00 -0.2044971E+00 -0.3972918E-01
104 -0.239165 2.409323 2.392265 0.1475935E+00 0.5938397E+00 0.1178800E+01 0.4783246E+01 0.1614847E-01 0.2173266E+00 -0.2861934E+00 -0.6886674E-01
106 0.304880 -2.534327 -2.843073 0.1047057E+00 0.4237574E+00 0.5777055E+00 0.3782506E+01 0.2461779E-01 0.1374123E+00 -0.1688852E+00 -0.3147293E-01
108 0.334307 -0.411991 2.501679 0.4152179E-01 0.1676736E+00 0.7035937E-01 0.2046171E+01 0.2204835E-01 0.4224096E-01 -0.4256353E-01 -0.3225704E-03
109 0.274388 -0.422780 -2.517350 0.4270634E-01 0.1591423E+00 0.6375662E-01 0.2259340E+01 0.1297069E-01 0.4150523E-01 -0.4322489E-01 -0.1719662E-02
110 0.120088 -0.409497 -0.685750 0.1624782E+00 0.3808140E+00 0.8687432E+00 0.8754376E+01 0.3612436E-02 0.2023769E+00 -0.3095503E+00 -0.1071734E+00
113 0.526684 3.394222 -1.570894 0.1347276E+00 0.5519511E+00 0.1000878E+01 0.4420523E+01 0.2995484E-01 0.1936548E+00 -0.2493219E+00 -0.5566708E-01
115 0.399808 3.347837 1.518137 0.1237093E+00 0.4967264E+00 0.7894880E+00 0.4260887E+01 0.2310652E-01 0.1709750E+00 -0.2177685E+00 -0.4679343E-01
116 0.693830 -3.998972 -2.282459 0.1796835E+00 0.6845606E+00 0.1734876E+01 0.5759459E+01 0.2731721E-01 0.2783725E+00 -0.3856049E+00 -0.1072324E+00
117 0.654863 -3.956363 2.266747 0.2064151E+00 0.7663572E+00 0.2276704E+01 0.6482626E+01 0.1810958E-01 0.3347265E+00 -0.4778637E+00 -0.1431372E+00
118 0.661967 -3.212966 -0.877269 0.1039444E+00 0.4473434E+00 0.6067848E+00 0.3539764E+01 0.3204027E-02 0.1405360E+00 -0.1692361E+00 -0.2870013E-01
119 0.671236 -3.198544 0.921296 0.1556216E+00 0.6331770E+00 0.1336403E+01 0.4900097E+01 0.1044714E-01 0.2348057E+00 -0.3113171E+00 -0.7651144E-01
121 1.078802 -0.096065 -3.617168 0.1215462E+00 0.4858471E+00 0.7553672E+00 0.4230087E+01 0.1758103E-01 0.1666068E+00 -0.2117519E+00 -0.4514505E-01
124 1.177924 -0.074776 3.633801 0.1348914E+00 0.5516703E+00 0.1001934E+01 0.4431737E+01 0.2702698E-01 0.1938141E+00 -0.2497106E+00 -0.5589654E-01
126 2.549500 -0.323172 2.781409 0.1113089E+00 0.4575444E+00 0.6648314E+00 0.3879088E+01 0.4658573E-02 0.1502097E+00 -0.1860333E+00 -0.3582360E-01
127 1.521697 -2.756982 -2.051253 0.8433162E-01 0.3531108E+00 0.3632785E+00 0.3164848E+01 0.1537281E-01 0.1054161E+00 -0.1225544E+00 -0.1713835E-01
128 1.484614 -2.732914 2.061592 0.1074229E+00 0.4304465E+00 0.5759277E+00 0.3886170E+01 0.2420625E-01 0.1414406E+00 -0.1752696E+00 -0.3382897E-01
135 1.510116 1.569187 2.163938 0.5224717E-02 0.1994181E-01 0.5408285E-03 0.5436090E+00 0.7042644E+01 0.3775324E-02 -0.2565196E-02 0.1210128E-02
136 1.788944 -0.676682 1.611942 0.3122574E-01 0.1239363E+00 0.3484853E-01 0.1721614E+01 0.5293993E-01 0.2954649E-01 -0.2810890E-01 0.1437589E-02
138 1.904995 3.140301 -0.729791 0.1103409E+00 0.4527767E+00 0.6513976E+00 0.3863284E+01 0.4009756E-02 0.1483463E+00 -0.1834985E+00 -0.3515216E-01
139 1.845041 3.126074 0.717950 0.1178622E+00 0.4800939E+00 0.7464397E+00 0.4066723E+01 0.1309345E-01 0.1613660E+00 -0.2027086E+00 -0.4134256E-01
140 2.496297 -0.336964 -2.791768 0.1224076E+00 0.4978694E+00 0.8124865E+00 0.4176816E+01 0.1994625E-01 0.1696244E+00 -0.2147815E+00 -0.4515708E-01
142 3.270475 3.210398 0.038655 0.1858359E+00 0.7039318E+00 0.1851077E+01 0.5924233E+01 0.3216741E-02 0.2910826E+00 -0.4061823E+00 -0.1150997E+00
143 2.708361 -1.587645 2.054970 0.1319748E+00 0.5307358E+00 0.9426812E+00 0.4441739E+01 0.2213438E-01 0.1866805E+00 -0.2406771E+00 -0.5399660E-01
144 2.741678 -1.598027 -2.054069 0.1467432E+00 0.5832068E+00 0.1170399E+01 0.4823777E+01 0.1579386E-01 0.2144203E+00 -0.2830388E+00 -0.6861858E-01
145 3.238987 -0.814732 -0.906207 0.1182181E+00 0.4989957E+00 0.7841391E+00 0.3932386E+01 0.1938577E-01 0.1649261E+00 -0.2051033E+00 -0.4017718E-01
146 3.251882 -0.813028 0.884418 0.1348823E+00 0.5703562E+00 0.1040422E+01 0.4286062E+01 0.1253186E-01 0.1969170E+00 -0.2512449E+00 -0.5432790E-01
147 2.988395 0.396256 -1.611264 0.1139149E+00 0.4858059E+00 0.7266119E+00 0.3797095E+01 0.1815644E-01 0.1578281E+00 -0.1942048E+00 -0.3637664E-01
148 3.013297 0.401764 1.621399 0.1208830E+00 0.5089652E+00 0.8175484E+00 0.4001294E+01 0.2288150E-01 0.1696825E+00 -0.2121237E+00 -0.4244121E-01
149 3.958138 -0.645367 -2.309147 0.1843234E+00 0.6975317E+00 0.1818463E+01 0.5897706E+01 0.3137157E-02 0.2876652E+00 -0.4009474E+00 -0.1132822E+00
150 3.984104 -0.687725 2.259979 0.1867291E+00 0.7044973E+00 0.1864460E+01 0.5966972E+01 0.2850247E-02 0.2925710E+00 -0.4090177E+00 -0.1164467E+00
151 -1.977801 0.530096 2.729359 0.3151144E+00 -0.1540845E+01 0.5359004E+01 -0.6525814E+01 0.3774852E-02 0.1621620E+00 -0.7095352E+00 -0.5473732E+00
152 -0.019849 0.037554 -4.662463 0.2084984E+00 0.7710257E+00 0.2318306E+01 0.6552126E+01 0.1163791E-01 0.3389983E+00 -0.4852403E+00 -0.1462419E+00
153 0.051552 0.042617 4.676493 0.1891131E+00 0.7223385E+00 0.1936418E+01 0.5943951E+01 0.8663498E-02 0.2992875E+00 -0.4179903E+00 -0.1187028E+00
154 2.721268 1.917191 -0.696013 0.1374820E+00 0.5738760E+00 0.1069835E+01 0.4397491E+01 0.1567411E-01 0.2007966E+00 -0.2581242E+00 -0.5732760E-01
155 2.734892 1.920592 0.746584 0.1333414E+00 0.5618897E+00 0.1013436E+01 0.4268127E+01 0.1465728E-01 0.1935740E+00 -0.2466755E+00 -0.5310155E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -0.956235 0.720010 1.651533 0.4359564E-02 0.1625332E-01 0.1132513E-03 0.4932602E+00 -0.2953658E+00 0.3042934E-02 -0.2022537E-02 0.1020397E-02
64 -0.968306 0.737920 -1.659636 0.4316463E-02 0.1604069E-01 0.1122150E-03 0.4915906E+00 -0.3695984E+00 0.3002009E-02 -0.1993845E-02 0.1008164E-02
77 1.800205 0.261964 0.011640 0.3559569E-02 0.1285564E-01 0.6100313E-04 0.4448175E+00 -0.1456305E+00 0.2380874E-02 -0.1547838E-02 0.8330360E-03
89 1.122760 1.097918 -1.634730 0.3835180E-02 0.1524095E-01 0.9291370E-04 0.4248581E+00 -0.2270696E+00 0.2809961E-02 -0.1809683E-02 0.1000278E-02
107 1.132327 1.100403 1.624629 0.3822021E-02 0.1516012E-01 0.9051544E-04 0.4246837E+00 -0.2081974E+00 0.2794948E-02 -0.1799865E-02 0.9950827E-03
114 0.490073 3.272572 -0.044333 0.1130354E-01 0.4665747E-01 0.9020182E-03 0.8408454E+00 -0.7482771E+00 0.9410901E-02 -0.7157433E-02 0.2253468E-02
131 1.666550 -1.657334 -0.025378 0.3532092E-02 0.1408315E-01 0.8825195E-04 0.4008359E+00 -0.1377885E+00 0.2582402E-02 -0.1644015E-02 0.9383862E-03
133 1.351412 -1.388194 -2.744227 0.1097553E-01 0.4585968E-01 0.8546364E-03 0.8144997E+00 -0.6865817E+00 0.9199643E-02 -0.6934365E-02 0.2265278E-02
134 1.348311 -1.328813 2.753830 0.1132672E-01 0.4631904E-01 0.8620378E-03 0.8498852E+00 -0.6804343E+00 0.9360084E-02 -0.7140409E-02 0.2219676E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 91 1 13 2.407740 2.409902 31
2 118 1 24 2.050398 2.050575 25
3 84 1 26 1.840390 1.840408 25
4 127 1 33 2.153800 2.154038 29
5 106 1 39 2.060455 2.060634 27
6 116 1 41 1.854500 1.854508 24
7 152 2 5 1.797147 1.797166 23
8 101 3 15 2.410620 2.412088 29
9 69 3 23 1.820313 1.820513 26
10 104 3 25 1.925281 1.925574 25
11 71 3 34 1.991157 1.991545 26
12 115 3 40 2.004370 2.004724 28
13 72 3 43 1.797613 1.797631 26
14 136 4 16 2.563439 2.565319 32
15 146 4 22 1.955302 1.955504 24
16 148 4 27 1.999284 1.999447 25
17 143 4 35 1.973765 1.974029 24
18 126 4 38 2.038358 2.038560 27
19 150 4 44 1.839273 1.839275 23
20 109 5 13 2.443319 2.444879 29
21 86 5 18 1.955506 1.955784 27
22 76 5 28 1.822721 1.822915 25
23 121 5 29 2.011064 2.011444 26
24 97 5 39 1.939290 1.939698 25
25 142 6 8 1.841018 1.841019 23
26 74 6 15 2.528789 2.530750 33
27 154 6 20 1.949725 1.949925 24
28 155 6 27 1.960181 1.960365 25
29 138 6 31 2.042278 2.042468 27
30 139 6 40 2.017630 2.017859 27
31 153 7 9 1.834163 1.834165 22
32 108 7 16 2.444339 2.446402 29
33 78 7 19 2.046925 2.047354 27
34 85 7 25 2.041722 2.042015 28
35 99 7 32 1.976055 1.976345 25
36 124 7 38 1.962972 1.963179 30
37 93 10 16 2.381232 2.382885 30
38 83 10 17 1.790949 1.791069 26
39 119 10 24 1.901771 1.902055 26
40 94 10 32 2.024965 2.025364 27
41 128 10 35 2.061768 2.062104 27
42 117 10 37 1.801277 1.801299 25
43 95 11 13 2.551349 2.553311 29
44 147 11 20 2.022203 2.022380 25
45 145 11 22 2.007137 2.007286 25
46 140 11 29 2.001172 2.001381 26
47 144 11 33 1.933685 1.933900 24
48 149 11 42 1.844142 1.844145 22
49 100 12 15 2.432867 2.434827 28
50 102 12 18 2.006021 2.006412 28
51 67 12 21 2.050617 2.050978 29
52 73 12 30 1.835287 1.835292 25
53 113 12 31 1.963607 1.963805 25
54 70 12 34 2.009812 2.010092 28
55 110 13 36 1.760145 1.760164 25
56 55 14 17 3.333925 3.390314 37
57 81 14 19 3.264773 3.337017 37
58 48 14 21 3.215741 3.255815 37
59 50 14 23 3.169682 3.189204 36
60 62 14 28 3.268384 3.296642 37
61 80 14 36 1.651640 1.651643 25
62 88 15 36 1.764624 1.764632 26
63 82 16 36 1.767701 1.767710 26
64 151 19 45 1.000226 1.000272 18
65 52 21 46 1.000196 1.000242 20
66 51 23 45 1.770933 1.775026 26
67 135 25 27 3.325338 3.326427 35
68 59 28 46 1.775561 1.779486 25

Timing

Factor
Cpu 176936.56
System 493.37
Elapsed 178505.32


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