GENERAL INFO

Title: /AsMo As01Mo12O40-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115313
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo12O40
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: -3
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 0.64
System 0.01
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -342.4871 eV
Kinetic Energy 415.6426 eV
Coulomb (Steric+OrbInt) Energy -173.7781 eV
XC Energy -329.2941 eV
Solvation -10.3074 eV
Total Bonding Energy -440.2242 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000094224
Orthogonalized Fragments: 0.00047478822001
SCF: 0.00017062388752

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
0.08158115 0.09436666 -0.00037021 0.12474249

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.04144092 0.11875209 0.00082367 -0.08661813 -0.04972545 0.12805905

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.730654 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.478 40.739 223.860 313.078
Internal Energy (kcal.mol-1): 0.889 0.889 123.278 125.055
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.286 229.247
G (kJ.mol-1 // kcal.mol-1) -42340 // -10119.5

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.966231 -0.363745 3.014899
Mo 0.939070 -3.492574 -0.195959
Mo 2.152121 0.402593 -2.891905
Mo -1.121186 3.447207 0.072063
Mo 1.295619 -1.530324 3.026199
Mo 2.550386 2.565317 -0.208533
Mo -1.423640 1.659685 -2.886210
Mo -2.426333 -2.688751 0.064457
Mo -0.722596 -2.062211 -2.889648
Mo -3.492901 0.934469 -0.196889
Mo 0.678459 1.881379 3.017004
Mo 3.542109 -0.749831 0.074025
O 0.001566 -0.003982 1.699384
O -0.415288 -1.546039 -0.566998
O 1.546131 0.415509 -0.567434
O -1.132338 1.133898 -0.564275
O -3.274534 -0.915611 -0.408443
O 2.776573 -0.944158 1.773677
O -1.476244 -0.355950 -3.070082
O 1.972429 2.214099 1.703066
O 2.429904 -2.376621 -0.403657
O -0.571837 2.874513 1.768512
O 1.047555 -1.101746 -3.072602
O -2.902180 0.602387 1.706213
O 0.430761 1.455226 -3.070333
O -2.205125 -1.933510 1.768587
O 0.841661 3.298841 -0.411788
O 0.931049 -2.819250 1.713434
O 1.518290 0.350183 3.745086
O -2.177176 -2.815010 -1.941318
O 3.893233 1.100244 0.217961
O -3.234019 1.366911 -2.020648
O -1.060707 1.133157 3.738816
O 3.526053 -0.477755 -1.938900
O -2.900749 2.829141 0.220383
O 0.433203 -3.484661 -2.019406
O -1.000372 -3.920709 0.219979
O -1.350361 3.294003 -1.937180
O -0.451876 -1.493608 3.747022
O 2.801338 2.119152 -2.027993
O -3.161278 -0.688755 4.205774
O 1.621751 -5.057261 -0.002703
O 2.837241 0.591946 -4.455737
O -1.296133 5.146718 0.251122
O 2.174587 -2.401386 4.217616
O 3.563370 3.938859 -0.012912
O -1.933360 2.156844 -4.449594
O -3.810639 -3.690765 0.242463
O -0.899444 -2.753082 -4.452628
O -5.189730 1.122115 -0.003841
O 0.989493 3.079674 4.208032
O 5.102223 -1.446875 0.251685
As 0.000103 0.000104 0.000255

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 -1.966231 -0.363745 3.014899 0.1240648E+06
2 0.939070 -3.492574 -0.195959 0.1240648E+06
3 2.152121 0.402593 -2.891905 0.1240648E+06
4 -1.121186 3.447207 0.072063 0.1240647E+06
5 1.295619 -1.530324 3.026199 0.1240648E+06
6 2.550386 2.565317 -0.208533 0.1240648E+06
7 -1.423640 1.659685 -2.886210 0.1240647E+06
8 -2.426333 -2.688751 0.064457 0.1240648E+06
9 -0.722596 -2.062211 -2.889648 0.1240648E+06
10 -3.492901 0.934469 -0.196889 0.1240647E+06
11 0.678459 1.881379 3.017004 0.1240648E+06
12 3.542109 -0.749831 0.074025 0.1240648E+06
13 0.001566 -0.003982 1.699384 0.3190257E+03
14 -0.415288 -1.546039 -0.566998 0.3190280E+03
15 1.546131 0.415509 -0.567434 0.3190282E+03
16 -1.132338 1.133898 -0.564275 0.3190268E+03
17 -3.274534 -0.915611 -0.408443 0.3190399E+03
18 2.776573 -0.944158 1.773677 0.3190402E+03
19 -1.476244 -0.355950 -3.070082 0.3190408E+03
20 1.972429 2.214099 1.703066 0.3190411E+03
21 2.429904 -2.376621 -0.403657 0.3190412E+03
22 -0.571837 2.874513 1.768512 0.3190409E+03
23 1.047555 -1.101746 -3.072602 0.3190392E+03
24 -2.902180 0.602387 1.706213 0.3190387E+03
25 0.430761 1.455226 -3.070333 0.3190401E+03
26 -2.205125 -1.933510 1.768587 0.3190377E+03
27 0.841661 3.298841 -0.411788 0.3190425E+03
28 0.931049 -2.819250 1.713434 0.3190398E+03
29 1.518290 0.350183 3.745086 0.3191332E+03
30 -2.177176 -2.815010 -1.941318 0.3191332E+03
31 3.893233 1.100244 0.217961 0.3191354E+03
32 -3.234019 1.366911 -2.020648 0.3191339E+03
33 -1.060707 1.133157 3.738816 0.3191340E+03
34 3.526053 -0.477755 -1.938900 0.3191345E+03
35 -2.900749 2.829141 0.220383 0.3191346E+03
36 0.433203 -3.484661 -2.019406 0.3191331E+03
37 -1.000372 -3.920709 0.219979 0.3191348E+03
38 -1.350361 3.294003 -1.937180 0.3191338E+03
39 -0.451876 -1.493608 3.747022 0.3191343E+03
40 2.801338 2.119152 -2.027993 0.3191335E+03
41 -3.161278 -0.688755 4.205774 0.3195351E+03
42 1.621751 -5.057261 -0.002703 0.3195342E+03
43 2.837241 0.591946 -4.455737 0.3195350E+03
44 -1.296133 5.146718 0.251122 0.3195349E+03
45 2.174587 -2.401386 4.217616 0.3195353E+03
46 3.563370 3.938859 -0.012912 0.3195350E+03
47 -1.933360 2.156844 -4.449594 0.3195352E+03
48 -3.810639 -3.690765 0.242463 0.3195345E+03
49 -0.899444 -2.753082 -4.452628 0.3195345E+03
50 -5.189730 1.122115 -0.003841 0.3195346E+03
51 0.989493 3.079674 4.208032 0.3195354E+03
52 5.102223 -1.446875 0.251685 0.3195343E+03
53 0.000103 0.000104 0.000255 0.4276079E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.498027 0.437742 0.961005 0.8728194E-02 0.3386039E-01 0.9372855E-03 0.7530004E+00 -0.1474288E+01 0.6705769E-02 -0.4946440E-02 0.1759329E-02
55 -2.753785 -0.738647 1.007471 0.1164135E-01 0.5778798E-01 0.2226378E-02 0.7130408E+00 -0.1243006E+01 0.1134821E-01 -0.8249431E-02 0.3098782E-02
56 -2.234621 -0.851689 -1.675660 0.5344712E-02 0.2208777E-01 0.5447468E-03 0.5097240E+00 -0.2725064E+01 0.4150407E-02 -0.2778870E-02 0.1371537E-02
58 -1.738295 -0.472556 -0.353376 0.8672706E-02 0.3366480E-01 0.9251487E-03 0.7493675E+00 -0.1472485E+01 0.6661938E-02 -0.4907676E-02 0.1754262E-02
61 -1.785809 1.778615 1.472278 0.5398803E-02 0.2229607E-01 0.5523939E-03 0.5135081E+00 -0.2661542E+01 0.4193063E-02 -0.2812107E-02 0.1380955E-02
62 -1.078628 -1.123161 0.972634 0.8678401E-02 0.3370321E-01 0.9262453E-03 0.7493329E+00 -0.1471148E+01 0.6669489E-02 -0.4913177E-02 0.1756312E-02
63 -2.355650 -0.375662 -1.685201 0.5342691E-02 0.2207836E-01 0.5432618E-03 0.5096200E+00 -0.2694192E+01 0.4148542E-02 -0.2777494E-02 0.1371048E-02
66 -1.200974 2.302491 -1.058389 0.2688068E-01 0.1072818E+00 0.1557943E-01 0.1549368E+01 -0.3782423E+01 0.2480608E-01 -0.2279172E-01 0.2014359E-02
68 0.369123 -1.523845 0.960152 0.8634451E-02 0.3353470E-01 0.9170553E-03 0.7467524E+00 -0.1471223E+01 0.6632538E-02 -0.4881401E-02 0.1751137E-02
70 1.507455 -1.847625 -1.683942 0.5307385E-02 0.2191672E-01 0.5385926E-03 0.5077367E+00 -0.2787509E+01 0.4116451E-02 -0.2753721E-02 0.1362730E-02
72 0.248312 0.900977 -1.580521 0.8665460E-02 0.3361439E-01 0.9226871E-03 0.7494465E+00 -0.1472918E+01 0.6652073E-02 -0.4900548E-02 0.1751525E-02
74 0.458315 1.745250 -0.355756 0.8626182E-02 0.3350008E-01 0.9145266E-03 0.7463313E+00 -0.1470395E+01 0.6625104E-02 -0.4875187E-02 0.1749917E-02
76 -0.431107 1.492407 0.976609 0.8676438E-02 0.3365789E-01 0.9266669E-03 0.7500588E+00 -0.1474959E+01 0.6661540E-02 -0.4908608E-02 0.1752933E-02
77 2.158186 0.570849 1.883034 0.5362377E-02 0.2215636E-01 0.5467544E-03 0.5109483E+00 -0.2688587E+01 0.4164425E-02 -0.2789760E-02 0.1374665E-02
78 -0.365888 0.703924 2.686895 0.2705674E-01 0.1080581E+00 0.1579730E-01 0.1555065E+01 -0.3765875E+01 0.2501123E-01 -0.2300795E-01 0.2003286E-02
83 -1.569170 1.579046 1.889881 0.5387817E-02 0.2229191E-01 0.5457783E-03 0.5118633E+00 -0.2515994E+01 0.4190752E-02 -0.2808526E-02 0.1382225E-02
84 1.279161 -1.266975 -0.351633 0.8680957E-02 0.3361225E-01 0.9252116E-03 0.7517295E+00 -0.1476410E+01 0.6654846E-02 -0.4906631E-02 0.1748216E-02
85 1.513253 -0.372693 0.973619 0.8639080E-02 0.3350899E-01 0.9168198E-03 0.7479932E+00 -0.1472833E+01 0.6629185E-02 -0.4881123E-02 0.1748062E-02
88 0.655400 -0.666450 -1.582668 0.8626432E-02 0.3347274E-01 0.9144099E-03 0.7469769E+00 -0.1472231E+01 0.6620597E-02 -0.4873009E-02 0.1747588E-02
90 2.016461 -2.017716 1.013880 0.1160424E-01 0.5754072E-01 0.2208069E-02 0.7123041E+00 -0.1243284E+01 0.1129789E-01 -0.8210601E-02 0.3087289E-02
93 1.852412 -1.512641 -1.675060 0.5306608E-02 0.2190938E-01 0.5377198E-03 0.5077830E+00 -0.2772319E+01 0.4115113E-02 -0.2752882E-02 0.1362231E-02
101 -0.583828 -2.155804 1.885148 0.5351213E-02 0.2212941E-01 0.5451463E-03 0.5097968E+00 -0.2687179E+01 0.4158297E-02 -0.2784242E-02 0.1374055E-02
102 -1.389870 -2.187761 -1.068392 0.2689234E-01 0.1074710E+00 0.1572413E-01 0.1547758E+01 -0.3918512E+01 0.2484262E-01 -0.2281750E-01 0.2025121E-02
104 -2.034427 1.273040 -1.447587 0.2693638E-01 0.1075404E+00 0.1565200E-01 0.1550983E+01 -0.3778902E+01 0.2487312E-01 -0.2286114E-01 0.2011978E-02
108 -0.904752 -0.231499 -1.580635 0.8658983E-02 0.3357553E-01 0.9210265E-03 0.7493794E+00 -0.1473532E+01 0.6644289E-02 -0.4894695E-02 0.1749594E-02
111 -0.490755 -2.754028 -0.178329 0.2684638E-01 0.1070844E+00 0.1547876E-01 0.1548923E+01 -0.3722934E+01 0.2475847E-01 -0.2274583E-01 0.2012637E-02
112 -0.647471 -2.438930 1.477089 0.5345402E-02 0.2211566E-01 0.5413430E-03 0.5091910E+00 -0.2604794E+01 0.4155155E-02 -0.2781396E-02 0.1373759E-02
121 2.431253 0.656337 1.479432 0.5363715E-02 0.2215347E-01 0.5480467E-03 0.5112275E+00 -0.2716660E+01 0.4164139E-02 -0.2789911E-02 0.1374228E-02
122 1.128712 1.078968 0.959479 0.8716989E-02 0.3382240E-01 0.9367114E-03 0.7522339E+00 -0.1476235E+01 0.6697165E-02 -0.4938730E-02 0.1758435E-02
132 2.118679 1.125749 -1.453895 0.2674612E-01 0.1066369E+00 0.1534125E-01 0.1545754E+01 -0.3716061E+01 0.2464092E-01 -0.2262261E-01 0.2018308E-02
133 0.380159 2.364070 -1.677917 0.5345391E-02 0.2209450E-01 0.5453083E-03 0.5096767E+00 -0.2719855E+01 0.4151627E-02 -0.2779629E-02 0.1371998E-02
135 2.627953 0.960316 -0.181030 0.2684963E-01 0.1070756E+00 0.1542781E-01 0.1549363E+01 -0.3655189E+01 0.2475839E-01 -0.2274788E-01 0.2010510E-02
137 -2.135930 1.810895 -0.176012 0.2680306E-01 0.1069184E+00 0.1552913E-01 0.1547158E+01 -0.3866484E+01 0.2471222E-01 -0.2269484E-01 0.2017381E-02
143 0.736657 2.756585 1.004486 0.1159714E-01 0.5746396E-01 0.2202750E-02 0.7125288E+00 -0.1243315E+01 0.1128336E-01 -0.8200724E-02 0.3082633E-02
146 0.797651 -0.034874 2.690143 0.2680718E-01 0.1069495E+00 0.1547642E-01 0.1547105E+01 -0.3779426E+01 0.2471917E-01 -0.2270096E-01 0.2018204E-02
153 2.592849 -0.110278 -1.060497 0.2682981E-01 0.1071359E+00 0.1554255E-01 0.1546585E+01 -0.3792702E+01 0.2475994E-01 -0.2273590E-01 0.2024041E-02
165 -0.410598 -0.683428 2.690323 0.2685729E-01 0.1072969E+00 0.1575846E-01 0.1546903E+01 -0.4057028E+01 0.2479856E-01 -0.2277289E-01 0.2025665E-02
170 -0.085021 -2.397291 -1.449691 0.2691800E-01 0.1075483E+00 0.1566310E-01 0.1549106E+01 -0.3792140E+01 0.2486654E-01 -0.2284600E-01 0.2020539E-02
174 0.000876 -0.001096 -3.027277 0.1161642E-01 0.5762375E-01 0.2214337E-02 0.7125225E+00 -0.1243259E+01 0.1131472E-01 -0.8223497E-02 0.3091220E-02
178 0.847101 2.231707 -1.687275 0.5350660E-02 0.2208595E-01 0.5486765E-03 0.5107119E+00 -0.2819792E+01 0.4150974E-02 -0.2780459E-02 0.1370514E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.857048 -1.750937 -0.180330 0.1078249E+00 0.4458563E+00 0.6053451E+00 0.3775288E+01 0.1123408E-01 0.1444442E+00 -0.1774244E+00 -0.3298014E-01
59 -2.296968 -0.616537 -1.682132 0.5383852E-02 0.2168441E-01 0.6505557E-03 0.5255581E+00 0.2879881E+01 0.4088919E-02 -0.2756735E-02 0.1332183E-02
60 -2.304907 -2.270184 0.957951 0.1541127E+00 0.6422357E+00 0.1318733E+01 0.4753166E+01 0.2948711E-01 0.2342331E+00 -0.3079074E+00 -0.7367422E-01
65 -2.604644 -0.538077 3.652516 0.2391053E+00 0.8609595E+00 0.3039870E+01 0.7372459E+01 0.2050778E-02 0.4079678E+00 -0.6006957E+00 -0.1927279E+00
69 -2.082702 -1.179503 2.349415 0.1086808E+00 0.4493449E+00 0.6157672E+00 0.3795664E+01 0.1090963E-01 0.1459559E+00 -0.1795756E+00 -0.3361970E-01
71 -0.082156 -3.693067 0.023301 0.1093336E+00 0.4227844E+00 0.5843352E+00 0.4074586E+01 0.2240000E-01 0.1422420E+00 -0.1787880E+00 -0.3654593E-01
79 1.349102 2.054926 2.305959 0.1553378E+00 0.6471988E+00 0.1339865E+01 0.4779369E+01 0.3085604E-01 0.2367499E+00 -0.3117001E+00 -0.7495018E-01
80 -0.442421 1.533488 -2.972542 0.1550332E+00 0.6458936E+00 0.1334527E+01 0.4773387E+01 0.3047184E-01 0.2361115E+00 -0.3107495E+00 -0.7463805E-01
81 0.331486 0.921200 2.312498 0.4445194E-01 0.1855787E+00 0.8195951E-01 0.2071268E+01 0.1333118E-01 0.4694574E-01 -0.4749681E-01 -0.5510752E-03
82 -0.236560 1.477211 3.374354 0.1101905E+00 0.4257589E+00 0.5941328E+00 0.4099113E+01 0.2292399E-01 0.1436779E+00 -0.1809161E+00 -0.3723817E-01
86 1.403562 -0.535707 3.382119 0.1102977E+00 0.4269261E+00 0.5964227E+00 0.4094535E+01 0.2276706E-01 0.1439903E+00 -0.1812492E+00 -0.3725882E-01
87 1.552105 -0.384310 -2.976428 0.1549005E+00 0.6449758E+00 0.1331962E+01 0.4773363E+01 0.3047311E-01 0.2357753E+00 -0.3103066E+00 -0.7453134E-01
91 1.765851 -1.995386 3.664055 0.2393290E+00 0.8602110E+00 0.3042223E+01 0.7390386E+01 0.2416084E-02 0.4082556E+00 -0.6014585E+00 -0.1932029E+00
92 1.107348 -2.198829 2.315858 0.1547560E+00 0.6440932E+00 0.1328125E+01 0.4772475E+01 0.3075732E-01 0.2354288E+00 -0.3098343E+00 -0.7440552E-01
94 1.680901 -1.682440 -1.681178 0.5343647E-02 0.2152759E-01 0.6386908E-03 0.5228141E+00 0.3020190E+01 0.4056887E-02 -0.2731877E-02 0.1325011E-02
95 3.706176 0.232783 0.142041 0.1544947E+00 0.5973866E+00 0.1245736E+01 0.5131135E+01 0.7047012E-01 0.2272841E+00 -0.3052215E+00 -0.7793742E-01
97 2.061096 -1.219211 2.357957 0.1066495E+00 0.4400167E+00 0.5894206E+00 0.3756145E+01 0.1159692E-01 0.1422014E+00 -0.1743986E+00 -0.3219722E-01
98 -3.332847 1.164218 -1.157097 0.1531705E+00 0.5924788E+00 0.1222875E+01 0.5099947E+01 0.6969800E-01 0.2246469E+00 -0.3011741E+00 -0.7652719E-01
99 -3.168455 0.754893 0.796037 0.1082639E+00 0.4472135E+00 0.6100923E+00 0.3789402E+01 0.1136336E-01 0.1451469E+00 -0.1784904E+00 -0.3334353E-01
100 -3.159407 1.919782 0.022992 0.1094759E+00 0.4242724E+00 0.5874357E+00 0.4069106E+01 0.2243334E-01 0.1426458E+00 -0.1792235E+00 -0.3657769E-01
103 -2.279652 -2.736600 -0.985953 0.1104100E+00 0.4273784E+00 0.5978401E+00 0.4097144E+01 0.2336527E-01 0.1441893E+00 -0.1815341E+00 -0.3734474E-01
105 -2.267568 1.015149 -0.371496 0.4447270E-01 0.1858088E+00 0.8214129E-01 0.2070313E+01 0.1623798E-01 0.4699657E-01 -0.4754093E-01 -0.5443631E-03
106 -1.684020 1.685076 1.673922 0.5440586E-02 0.2187663E-01 0.6662545E-03 0.5301216E+00 0.2642197E+01 0.4129325E-02 -0.2789492E-02 0.1339833E-02
107 -1.254526 1.368220 -1.691967 0.4434757E-01 0.1852436E+00 0.8156906E-01 0.2066902E+01 0.1482143E-01 0.4682727E-01 -0.4734365E-01 -0.5163791E-03
109 -2.361522 1.494999 -2.413820 0.1097038E+00 0.4241772E+00 0.5887472E+00 0.4084150E+01 0.2258492E-01 0.1428797E+00 -0.1797151E+00 -0.3683538E-01
110 -1.697322 1.925666 -3.722129 0.2392733E+00 0.8603971E+00 0.3042103E+01 0.7385921E+01 0.2422823E-02 0.4081839E+00 -0.6012685E+00 -0.1930846E+00
113 -0.816749 -2.432679 -3.725295 0.2392010E+00 0.8602941E+00 0.3039927E+01 0.7383083E+01 0.2518731E-02 0.4080333E+00 -0.6009931E+00 -0.1929598E+00
114 -1.481882 -2.452523 -2.368237 0.1529686E+00 0.5918636E+00 0.1220021E+01 0.5094037E+01 0.6913764E-01 0.2242679E+00 -0.3005699E+00 -0.7630200E-01
115 -0.556033 -1.769545 -1.695061 0.4427571E-01 0.1848962E+00 0.8123920E-01 0.2065196E+01 0.1468667E-01 0.4672631E-01 -0.4722858E-01 -0.5022685E-03
116 -1.394288 -2.075358 -0.247833 0.4441981E-01 0.1855865E+00 0.8190147E-01 0.2068687E+01 0.1524354E-01 0.4692776E-01 -0.4745889E-01 -0.5311381E-03
117 1.719703 -2.887248 -0.293176 0.1554028E+00 0.6472329E+00 0.1340810E+01 0.4782452E+01 0.3079684E-01 0.2368455E+00 -0.3118828E+00 -0.7503727E-01
118 0.932130 -3.124109 0.799992 0.1070667E+00 0.4418711E+00 0.5945594E+00 0.3764798E+01 0.1178899E-01 0.1429600E+00 -0.1754522E+00 -0.3249221E-01
119 0.637474 -0.751079 2.317229 0.4405307E-01 0.1840754E+00 0.8034341E-01 0.2057047E+01 0.1482628E-01 0.4645640E-01 -0.4689395E-01 -0.4375430E-03
120 1.637363 2.939137 -0.303236 0.1566274E+00 0.6524861E+00 0.1365360E+01 0.4806417E+01 0.3119250E-01 0.2394193E+00 -0.3157172E+00 -0.7629782E-01
123 2.235577 2.371126 0.788399 0.1063165E+00 0.4378832E+00 0.5844688E+00 0.3754820E+01 0.1250957E-01 0.1414877E+00 -0.1735047E+00 -0.3201693E-01
124 3.235710 1.781518 0.016275 0.1084177E+00 0.4191013E+00 0.5735343E+00 0.4053167E+01 0.2160361E-01 0.1406289E+00 -0.1764824E+00 -0.3585354E-01
125 -3.360442 -0.044725 -0.296332 0.1549524E+00 0.6458355E+00 0.1334434E+01 0.4769673E+01 0.2998018E-01 0.2359903E+00 -0.3105217E+00 -0.7453139E-01
126 -0.962894 -0.182266 2.311274 0.4479896E-01 0.1872167E+00 0.8357007E-01 0.2079929E+01 0.1595338E-01 0.4742767E-01 -0.4805117E-01 -0.6235024E-03
127 -1.657719 -3.323468 0.138762 0.1536271E+00 0.5948732E+00 0.1232133E+01 0.5104680E+01 0.6995664E-01 0.2256721E+00 -0.3026259E+00 -0.7695378E-01
129 -0.615546 -2.296361 1.688038 0.5391662E-02 0.2171395E-01 0.6541888E-03 0.5261126E+00 0.2753463E+01 0.4094992E-02 -0.2761495E-02 0.1333497E-02
130 -1.105798 -1.150334 -2.973984 0.1553240E+00 0.6469254E+00 0.1340085E+01 0.4780680E+01 0.3062575E-01 0.2366852E+00 -0.3116391E+00 -0.7495386E-01
131 0.255810 -2.470929 -0.372288 0.4416481E-01 0.1843770E+00 0.8071085E-01 0.2062372E+01 0.1536863E-01 0.4657342E-01 -0.4705259E-01 -0.4791634E-03
134 1.303242 -4.329920 -0.092522 0.2391753E+00 0.8599973E+00 0.3038768E+01 0.7384308E+01 0.2481914E-02 0.4079364E+00 -0.6008735E+00 -0.1929371E+00
136 2.009339 1.460996 -0.378715 0.4422396E-01 0.1844280E+00 0.8089755E-01 0.2066407E+01 0.1536398E-01 0.4661730E-01 -0.4712760E-01 -0.5103017E-03
138 -2.452018 0.136824 2.306792 0.1542299E+00 0.6431069E+00 0.1321208E+01 0.4752745E+01 0.2961881E-01 0.2345396E+00 -0.3083025E+00 -0.7376287E-01
140 -1.470525 0.424560 3.381437 0.1527043E+00 0.5909648E+00 0.1215280E+01 0.5087098E+01 0.6950063E-01 0.2237565E+00 -0.2997717E+00 -0.7601526E-01
141 -1.442438 0.601055 -2.968817 0.1070497E+00 0.4419720E+00 0.5949333E+00 0.3762943E+01 0.1192359E-01 0.1429585E+00 -0.1754240E+00 -0.3246548E-01
142 0.025027 2.390647 2.350946 0.1064654E+00 0.4393026E+00 0.5874435E+00 0.3751432E+01 0.1240436E-01 0.1418844E+00 -0.1739430E+00 -0.3205869E-01
144 0.659072 -3.468886 -1.155925 0.1530837E+00 0.5918059E+00 0.1220476E+01 0.5100922E+01 0.6954958E-01 0.2244158E+00 -0.3008802E+00 -0.7646434E-01
145 0.744693 0.200220 -0.273183 0.1858800E+00 0.5089492E+00 0.1357321E+01 0.8197094E+01 0.2987019E-03 0.2586542E+00 -0.3900712E+00 -0.1314169E+00
147 1.111353 1.058777 3.385982 0.1531369E+00 0.5924571E+00 0.1222677E+01 0.5098266E+01 0.6927010E-01 0.2245972E+00 -0.3010801E+00 -0.7648291E-01
148 1.243754 0.947693 -2.971700 0.1068439E+00 0.4406292E+00 0.5914666E+00 0.3762324E+01 0.1191917E-01 0.1425128E+00 -0.1748683E+00 -0.3235548E-01
149 2.519142 0.504741 -3.728050 0.2393372E+00 0.8600717E+00 0.3041899E+01 0.7392004E+01 0.2149696E-02 0.4082475E+00 -0.6014771E+00 -0.1932296E+00
151 2.297865 0.614427 1.681645 0.5404138E-02 0.2176197E-01 0.6558559E-03 0.5269777E+00 0.2867173E+01 0.4104832E-02 -0.2769171E-02 0.1335661E-02
152 2.477204 1.298350 -2.420445 0.1094980E+00 0.4237039E+00 0.5868351E+00 0.4075942E+01 0.2212432E-01 0.1425753E+00 -0.1792247E+00 -0.3664936E-01
154 2.672684 2.308797 -1.166505 0.1538946E+00 0.5950168E+00 0.1235305E+01 0.5118267E+01 0.6974406E-01 0.2260634E+00 -0.3033726E+00 -0.7730922E-01
155 3.093135 3.299329 -0.103788 0.2392809E+00 0.8605823E+00 0.3042200E+01 0.7384720E+01 0.2469066E-02 0.4082287E+00 -0.6013118E+00 -0.1930831E+00
156 4.376785 -1.122454 0.167981 0.2392112E+00 0.8602583E+00 0.3039798E+01 0.7383919E+01 0.2288700E-02 0.4080463E+00 -0.6010280E+00 -0.1929817E+00
157 -3.166667 -3.225036 0.158624 0.2391063E+00 0.8603079E+00 0.3038156E+01 0.7378095E+01 0.2200417E-02 0.4078611E+00 -0.6006451E+00 -0.1927841E+00
158 -1.233326 3.343837 -0.980019 0.1096449E+00 0.4239512E+00 0.5881701E+00 0.4082672E+01 0.2217597E-01 0.1427774E+00 -0.1795671E+00 -0.3678965E-01
159 -0.815839 3.131131 0.961653 0.1557457E+00 0.6485881E+00 0.1347557E+01 0.4790025E+01 0.3094009E-01 0.2375461E+00 -0.3129451E+00 -0.7539905E-01
160 -1.215049 4.356377 0.166803 0.2393039E+00 0.8602814E+00 0.3042469E+01 0.7388489E+01 0.2649747E-02 0.4082211E+00 -0.6013718E+00 -0.1931507E+00
161 0.202710 -1.549924 -2.971876 0.1076696E+00 0.4449877E+00 0.6031005E+00 0.3773581E+01 0.1149535E-01 0.1441312E+00 -0.1770154E+00 -0.3288425E-01
162 0.365916 -1.494873 3.391347 0.1536974E+00 0.5945745E+00 0.1232528E+01 0.5111142E+01 0.6923121E-01 0.2257189E+00 -0.3027941E+00 -0.7707524E-01
163 2.945171 -1.594333 -0.173530 0.1062866E+00 0.4382367E+00 0.5846439E+00 0.3750032E+01 0.1182903E-01 0.1415145E+00 -0.1734699E+00 -0.3195534E-01
164 -4.400409 1.035957 -0.093555 0.2391762E+00 0.8603089E+00 0.3039985E+01 0.7381682E+01 0.2087441E-02 0.4079901E+00 -0.6009029E+00 -0.1929129E+00
166 -0.112704 -2.792597 -2.414787 0.1094305E+00 0.4229935E+00 0.5851563E+00 0.4078589E+01 0.2299756E-01 0.1423829E+00 -0.1790175E+00 -0.3663457E-01
167 -0.092352 3.353410 -0.178649 0.1063855E+00 0.4396126E+00 0.5877819E+00 0.3744095E+01 0.1233552E-01 0.1418501E+00 -0.1737970E+00 -0.3194692E-01
169 3.509714 -0.602699 -0.979767 0.1087607E+00 0.4205195E+00 0.5776504E+00 0.4060818E+01 0.2199738E-01 0.1412388E+00 -0.1773477E+00 -0.3610892E-01
171 -1.383140 2.511563 -2.364446 0.1534513E+00 0.5937140E+00 0.1228214E+01 0.5104893E+01 0.6977932E-01 0.2252376E+00 -0.3020467E+00 -0.7680911E-01
172 -1.103638 2.246634 -0.242897 0.4425216E-01 0.1849007E+00 0.8120897E-01 0.2063314E+01 0.1415793E-01 0.4671297E-01 -0.4720076E-01 -0.4877848E-03
173 -2.055144 3.099639 0.142447 0.1540930E+00 0.5959028E+00 0.1239271E+01 0.5121644E+01 0.6956677E-01 0.2264839E+00 -0.3039921E+00 -0.7750818E-01
175 -0.545336 0.546184 -0.271534 0.1856885E+00 0.5079532E+00 0.1353386E+01 0.8199070E+01 0.1801154E-03 0.2581899E+00 -0.3893914E+00 -0.1312016E+00
176 -0.200052 -0.744502 -0.273008 0.1858985E+00 0.5092004E+00 0.1358253E+01 0.8194410E+01 0.6121960E-04 0.2587250E+00 -0.3901498E+00 -0.1314248E+00
177 -1.160241 -0.952837 3.377753 0.1100468E+00 0.4267134E+00 0.5945081E+00 0.4081057E+01 0.2291294E-01 0.1436790E+00 -0.1806796E+00 -0.3700062E-01
179 1.812782 0.403006 -1.696455 0.4394375E-01 0.1834700E+00 0.7978815E-01 0.2055307E+01 0.1647277E-01 0.4629029E-01 -0.4671309E-01 -0.4227992E-03
180 2.494554 -0.165229 -0.243311 0.4433313E-01 0.1850449E+00 0.8145127E-01 0.2067997E+01 0.1604026E-01 0.4678550E-01 -0.4730978E-01 -0.5242744E-03
181 0.844004 2.521948 3.654684 0.2392451E+00 0.8610081E+00 0.3043032E+01 0.7379230E+01 0.2623468E-02 0.4082337E+00 -0.6012154E+00 -0.1929817E+00
182 0.000790 -0.001885 0.818533 0.1855916E+00 0.5081601E+00 0.1352335E+01 0.8188602E+01 0.2164025E-03 0.2580734E+00 -0.3891067E+00 -0.1310334E+00
183 0.620214 2.298380 -1.684278 0.5386237E-02 0.2170592E-01 0.6509824E-03 0.5254250E+00 0.2997444E+01 0.4092855E-02 -0.2759230E-02 0.1333626E-02
184 2.867144 -0.058247 -2.367983 0.1540823E+00 0.5956263E+00 0.1237905E+01 0.5123429E+01 0.7038609E-01 0.2264231E+00 -0.3039396E+00 -0.7751653E-01
185 3.118433 -0.858751 0.965238 0.1552372E+00 0.6462963E+00 0.1337573E+01 0.4780880E+01 0.3064664E-01 0.2364604E+00 -0.3113468E+00 -0.7488636E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.761846 -0.474608 0.643301 0.5057574E-02 0.1965497E-01 0.1397777E-03 0.5224497E+00 -0.6395578E-02 0.3703693E-02 -0.2493642E-02 0.1210050E-02
67 -1.834685 -0.488480 -1.343163 0.4642526E-02 0.1897531E-01 0.1713576E-03 0.4691894E+00 -0.3212792E+00 0.3533510E-02 -0.2323193E-02 0.1210317E-02
73 0.489573 1.836010 -1.342897 0.4637790E-02 0.1896431E-01 0.1706241E-03 0.4686635E+00 -0.3188283E+00 0.3531047E-02 -0.2321016E-02 0.1210031E-02
75 0.470370 1.765320 0.640201 0.5037951E-02 0.1958773E-01 0.1388190E-03 0.5208574E+00 -0.2134973E-01 0.3689723E-02 -0.2482513E-02 0.1207211E-02
89 1.344268 -1.343775 -1.345173 0.4620867E-02 0.1887898E-01 0.1705025E-03 0.4679223E+00 -0.3212664E+00 0.3514576E-02 -0.2309407E-02 0.1205170E-02
96 1.289327 -1.290192 0.650460 0.5028422E-02 0.1953206E-01 0.1380757E-03 0.5206963E+00 -0.1246803E-01 0.3679105E-02 -0.2475195E-02 0.1203911E-02
128 -0.491433 -1.837475 1.339680 0.4642092E-02 0.1898592E-01 0.1712464E-03 0.4688541E+00 -0.3229235E+00 0.3535221E-02 -0.2323962E-02 0.1211259E-02
139 -1.336316 1.338804 1.345092 0.4678547E-02 0.1911234E-01 0.1731884E-03 0.4718650E+00 -0.3260135E+00 0.3561158E-02 -0.2344231E-02 0.1216926E-02
150 1.834099 0.488777 1.340954 0.4653927E-02 0.1903263E-01 0.1720528E-03 0.4696926E+00 -0.3214820E+00 0.3544583E-02 -0.2331009E-02 0.1213574E-02
168 0.001776 -0.001225 -1.936092 0.5029798E-02 0.1954220E-01 0.1382397E-03 0.5206638E+00 -0.9540180E-02 0.3680987E-02 -0.2476426E-02 0.1204562E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.394209 2.396021 27
2 138 1 24 1.876719 1.877336 24
3 69 1 26 2.018545 2.019026 25
4 140 1 33 1.893343 1.894107 26
5 177 1 39 2.026293 2.027061 25
6 65 1 41 1.718125 1.718141 22
7 131 2 14 2.400199 2.402040 27
8 117 2 21 1.873787 1.874409 26
9 118 2 28 2.024651 2.025121 25
10 144 2 36 1.892333 1.893092 24
11 71 2 37 2.029221 2.029988 24
12 134 2 42 1.718036 1.718049 22
13 179 3 15 2.402199 2.404053 27
14 87 3 23 1.875034 1.875652 23
15 148 3 25 2.025575 2.026042 25
16 184 3 34 1.889688 1.890447 29
17 152 3 40 2.028399 2.029165 27
18 149 3 43 1.717793 1.717811 23
19 172 4 16 2.399260 2.401100 27
20 159 4 22 1.872886 1.873511 25
21 167 4 27 2.027041 2.027506 25
22 173 4 35 1.889669 1.890411 24
23 158 4 38 2.028065 2.028838 24
24 160 4 44 1.717849 1.717863 22
25 119 5 13 2.400985 2.402826 27
26 97 5 18 2.026235 2.026702 28
27 92 5 28 1.875526 1.876147 23
28 86 5 29 2.025509 2.026274 25
29 162 5 39 1.890680 1.891422 24
30 91 5 45 1.717792 1.717808 21
31 136 6 15 2.399794 2.401638 27
32 123 6 20 2.027708 2.028172 26
33 120 6 27 1.870591 1.871212 25
34 124 6 31 2.032626 2.033396 25
35 154 6 40 1.890099 1.890845 23
36 155 6 46 1.717854 1.717869 21
37 107 7 16 2.398477 2.400315 27
38 141 7 19 2.024688 2.025158 24
39 80 7 25 1.874702 1.875321 25
40 109 7 32 2.027902 2.028674 24
41 171 7 38 1.891302 1.892058 25
42 110 7 47 1.717892 1.717907 22
43 116 8 14 2.397671 2.399511 27
44 57 8 17 2.021659 2.022133 26
45 60 8 26 1.877067 1.877688 25
46 103 8 30 2.025130 2.025900 25
47 127 8 37 1.890839 1.891600 28
48 157 8 48 1.718145 1.718158 21
49 115 9 14 2.399078 2.400917 27
50 130 9 19 1.873998 1.874623 27
51 161 9 23 2.022226 2.022696 24
52 114 9 30 1.892575 1.893336 24
53 166 9 36 2.028930 2.029700 24
54 113 9 49 1.717988 1.718004 22
55 105 10 16 2.397290 2.399140 30
56 125 10 17 1.874896 1.875512 24
57 99 10 24 2.020154 2.020626 25
58 98 10 32 1.892122 1.892881 24
59 100 10 35 2.028433 2.029201 24
60 164 10 50 1.718054 1.718070 21
61 81 11 13 2.397685 2.399507 27
62 79 11 20 1.873898 1.874523 25
63 142 11 22 2.026892 2.027354 25
64 147 11 29 1.892083 1.892829 25
65 82 11 33 2.026215 2.026985 25
66 181 11 51 1.717906 1.717921 23
67 180 12 15 2.398628 2.400465 27
68 185 12 18 1.874199 1.874820 29
69 163 12 21 2.027714 2.028183 25
70 95 12 31 1.888593 1.889346 30
71 169 12 34 2.031293 2.032063 24
72 156 12 52 1.717961 1.717975 21
73 182 13 53 1.699134 1.699134 25
74 176 14 53 1.698494 1.698496 23
75 145 15 53 1.698538 1.698539 21
76 175 16 53 1.699002 1.699003 22
77 59 17 19 3.260582 3.269462 35
78 151 18 20 3.259788 3.268602 35
79 94 21 23 3.264883 3.273808 35
80 106 22 24 3.255294 3.264094 35
81 183 25 27 3.261229 3.270161 35
82 129 26 28 3.259320 3.268045 35

Timing

Factor
Cpu 34101.06
System 1565.73
Elapsed 36332.54


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