GENERAL INFO

Title: /AsTaW As01Ta06W05O39-1H-iso-18144000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114745
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta6W5
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: -12
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 0.78
System 0.04
Elapsed 12.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 3.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.07
Elapsed 3.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 2.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 4.53

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -350.0210 eV
Kinetic Energy 413.9725 eV
Coulomb (Steric+OrbInt) Energy 73.8352 eV
XC Energy -442.3145 eV
Solvation -170.5580 eV
Total Bonding Energy -475.0857 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060136
Orthogonalized Fragments: 0.00039483328064
SCF: 0.00029463007222

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
5.45338276 9.85735406 0.51186762 11.27691540

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.18396012 -15.84593056 -7.47084179 54.46897649 28.90845665 -14.28501637

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.661633 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.548 41.821 242.281 333.650
Internal Energy (kcal.mol-1): 0.889 0.889 122.724 124.502
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.111 227.072
G (kJ.mol-1 // kcal.mol-1) -45731.6 // -10930.1

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.078428 -2.593666 2.625451
Ta -2.652277 -2.598682 -0.094770
Ta -2.618820 -0.282742 -2.734195
Ta -2.582503 0.082409 2.613354
Ta 2.588943 -0.176919 2.579955
Ta 2.558565 -0.048962 -2.677740
As -0.078159 -0.087712 -0.071081
W 0.099939 2.485691 -2.556798
W -0.092119 2.569699 2.563870
W 2.503602 -2.685826 0.056710
W 2.600749 2.557470 -0.118445
W -2.580298 2.512360 0.104616
O 0.930810 -1.045184 0.941451
O -1.106315 -1.026146 -1.035607
O 0.965516 0.893759 -1.041981
O -0.987256 0.953306 0.980951
O -3.147072 -1.155544 1.217584
O 3.005570 -1.252512 -1.142779
O -3.035791 1.204322 -1.069381
O 3.034879 1.252501 1.176751
O 1.527649 -1.221624 -3.587067
O 1.141090 1.225885 3.047401
O -1.154393 1.182103 -3.030870
O -1.222723 -1.178082 3.203711
O -1.106437 2.997693 -1.106543
O -1.231214 -3.058397 1.255328
O 1.112578 3.025402 1.132643
O 1.258642 -3.326427 -1.057227
O 3.464895 -1.531429 1.514635
O -3.541167 -1.644475 -1.605996
O 3.492435 1.645255 -1.442425
O -3.464112 1.642408 1.563031
O 1.515094 -1.494561 3.550301
O 1.536126 1.600541 -3.446425
O -1.492849 1.617656 3.473085
O -1.978948 -1.375358 -4.042946
O -1.568628 -3.784334 -1.343929
O -1.487392 3.456006 1.521920
O 1.600583 -3.469286 1.606298
O 1.487229 3.432925 -1.478651
O -0.198346 -3.885272 3.879006
O 4.101275 -0.061343 -3.672987
O -0.237256 3.780278 -3.721282
O 0.259574 3.848996 3.742397
O 3.854532 -3.831624 -0.162976
O 3.725742 3.877694 0.259979
O -3.729568 3.825717 -0.245519
O -3.961877 -3.810193 0.264056
O -4.055096 0.466053 -3.602445
O -3.867465 -0.117613 3.884517
O 3.863343 0.217890 3.815952
H -0.621206 -3.489407 -1.290588

Total CPs

Type CP Number
3,-3 52
3,+1 35
3,-1 75
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.078428 -2.593666 2.625451 0.3882647E+07
2 -2.652277 -2.598682 -0.094770 0.3882647E+07
3 -2.618820 -0.282742 -2.734195 0.3882647E+07
4 -2.582503 0.082409 2.613354 0.3882647E+07
5 2.588943 -0.176919 2.579955 0.3882647E+07
6 2.558565 -0.048962 -2.677740 0.3882647E+07
7 -0.078159 -0.087712 -0.071081 0.4276094E+05
8 0.099939 2.485691 -2.556798 0.4361414E+07
9 -0.092119 2.569699 2.563870 0.4361415E+07
10 2.503602 -2.685826 0.056710 0.4361415E+07
11 2.600749 2.557470 -0.118445 0.4361415E+07
12 -2.580298 2.512360 0.104616 0.4361415E+07
13 0.930810 -1.045184 0.941451 0.3190195E+03
14 -1.106315 -1.026146 -1.035607 0.3190704E+03
15 0.965516 0.893759 -1.041981 0.3190269E+03
16 -0.987256 0.953306 0.980951 0.3190054E+03
17 -3.147072 -1.155544 1.217584 0.3188133E+03
18 3.005570 -1.252512 -1.142779 0.3187909E+03
19 -3.035791 1.204322 -1.069381 0.3190320E+03
20 3.034879 1.252501 1.176751 0.3188517E+03
21 1.527649 -1.221624 -3.587067 0.3191011E+03
22 1.141090 1.225885 3.047401 0.3188726E+03
23 -1.154393 1.182103 -3.030870 0.3188676E+03
24 -1.222723 -1.178082 3.203711 0.3188132E+03
25 -1.106437 2.997693 -1.106543 0.3188531E+03
26 -1.231214 -3.058397 1.255328 0.3188139E+03
27 1.112578 3.025402 1.132643 0.3188694E+03
28 1.258642 -3.326427 -1.057227 0.3191677E+03
29 3.464895 -1.531429 1.514635 0.3188842E+03
30 -3.541167 -1.644475 -1.605996 0.3188074E+03
31 3.492435 1.645255 -1.442425 0.3190223E+03
32 -3.464112 1.642408 1.563031 0.3188895E+03
33 1.515094 -1.494561 3.550301 0.3188399E+03
34 1.536126 1.600541 -3.446425 0.3188853E+03
35 -1.492849 1.617656 3.473085 0.3188887E+03
36 -1.978948 -1.375358 -4.042946 0.3190313E+03
37 -1.568628 -3.784334 -1.343929 0.3186179E+03
38 -1.487392 3.456006 1.521920 0.3189073E+03
39 1.600583 -3.469286 1.606298 0.3188523E+03
40 1.487229 3.432925 -1.478651 0.3188917E+03
41 -0.198346 -3.885272 3.879006 0.3190277E+03
42 4.101275 -0.061343 -3.672987 0.3189965E+03
43 -0.237256 3.780278 -3.721282 0.3191559E+03
44 0.259574 3.848996 3.742397 0.3191446E+03
45 3.854532 -3.831624 -0.162976 0.3191080E+03
46 3.725742 3.877694 0.259979 0.3191414E+03
47 -3.729568 3.825717 -0.245519 0.3191313E+03
48 -3.961877 -3.810193 0.264056 0.3190288E+03
49 -4.055096 0.466053 -3.602445 0.3189923E+03
50 -3.867465 -0.117613 3.884517 0.3190359E+03
51 3.863343 0.217890 3.815952 0.3190349E+03
52 -0.621206 -3.489407 -1.290588 0.4482341E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.758375 -0.567044 0.564356 0.8142559E-02 0.2960423E-01 0.7239608E-03 0.7671159E+00 -0.1486963E+01 0.5880283E-02 -0.4359508E-02 0.1520774E-02
54 -2.296871 -1.393540 -1.203941 0.2710597E-01 0.1064460E+00 0.1725800E-01 0.1583406E+01 -0.3203280E+02 0.2476380E-01 -0.2291610E-01 0.1847699E-02
55 1.677418 0.503823 0.538425 0.6780797E-02 0.2585043E-01 0.5195115E-03 0.6475601E+00 -0.1416661E+01 0.5005892E-02 -0.3549177E-02 0.1456715E-02
56 -1.722223 0.505397 -0.548498 0.9045871E-02 0.3459188E-01 0.1042145E-02 0.7823294E+00 -0.1558336E+01 0.6892907E-02 -0.5137844E-02 0.1755063E-02
57 -1.775741 1.732149 -1.749950 0.1120656E-01 0.5413119E-01 0.2014301E-02 0.7144191E+00 -0.1296135E+01 0.1063321E-01 -0.7733628E-02 0.2899584E-02
59 0.305607 -1.981636 -0.755193 0.5199624E-02 0.1975642E-01 0.4391922E-03 0.5443247E+00 -0.2440641E+01 0.3740817E-02 -0.2542528E-02 0.1198289E-02
61 -3.022988 -0.289264 -0.280978 0.5029375E-02 0.1909143E-01 0.3099207E-03 0.5328825E+00 -0.1457126E+01 0.3605801E-02 -0.2438743E-02 0.1167057E-02
68 -0.214553 -0.493918 -3.440648 0.2362395E-02 0.7987965E-02 0.5490613E-04 0.3614913E+00 -0.1524401E+01 0.1451643E-02 -0.9062954E-03 0.5453479E-03
69 -0.660489 -1.705718 0.536839 0.8302982E-02 0.3017759E-01 0.7744775E-03 0.7774137E+00 -0.1524866E+01 0.6007117E-02 -0.4469838E-02 0.1537279E-02
77 -2.291289 -1.173710 -1.450297 0.2696652E-01 0.1046990E+00 0.1565697E-01 0.1596045E+01 -0.5395387E+01 0.2441252E-01 -0.2265029E-01 0.1762236E-02
78 -1.847629 -1.765656 1.868052 0.1115010E-01 0.4952999E-01 0.1641087E-02 0.7742406E+00 -0.1259106E+01 0.9852837E-02 -0.7323177E-02 0.2529661E-02
83 -0.621581 0.479093 -1.703839 0.8708361E-02 0.3349939E-01 0.9547473E-03 0.7582346E+00 -0.1525115E+01 0.6641582E-02 -0.4908316E-02 0.1733266E-02
84 -0.584188 -0.601235 1.737514 0.7102884E-02 0.2597553E-01 0.5116606E-03 0.6962631E+00 -0.1389733E+01 0.5082829E-02 -0.3671777E-02 0.1411052E-02
85 -2.210031 1.056548 1.456663 0.2458251E-01 0.9117836E-01 0.1004725E-01 0.1570718E+01 -0.2429676E+01 0.2116371E-01 -0.1953282E-01 0.1630883E-02
89 -0.534443 1.611284 -0.547821 0.8796176E-02 0.3418013E-01 0.9333054E-03 0.7556650E+00 -0.1445807E+01 0.6772886E-02 -0.5000738E-02 0.1772147E-02
94 -2.049408 2.077034 2.077123 0.1201511E-01 0.5448645E-01 0.1729909E-02 0.7971454E+00 -0.1144677E+01 0.1089081E-01 -0.8160006E-02 0.2730803E-02
95 0.065981 -0.072546 3.074335 0.4797863E-02 0.1836516E-01 0.4051502E-03 0.5121120E+00 -0.4107228E+01 0.3452735E-02 -0.2314181E-02 0.1138554E-02
99 -1.417143 1.064556 2.210455 0.2454147E-01 0.9186347E-01 0.1067018E-01 0.1554669E+01 -0.2767949E+01 0.2126130E-01 -0.1955673E-01 0.1704567E-02
100 0.546357 0.473618 1.691857 0.7188117E-02 0.2765396E-01 0.5868301E-03 0.6671360E+00 -0.1403563E+01 0.5377700E-02 -0.3841910E-02 0.1535791E-02
101 1.638986 -0.606787 -0.573560 0.8252174E-02 0.3236681E-01 0.8279827E-03 0.7174538E+00 -0.1435105E+01 0.6362038E-02 -0.4632375E-02 0.1729663E-02
102 0.031994 -3.159894 0.104034 0.4679722E-02 0.1774732E-01 0.3779323E-03 0.5083705E+00 -0.3685752E+01 0.3333813E-02 -0.2230795E-02 0.1103018E-02
104 2.241469 0.963975 -1.520309 0.2035821E-01 0.7421982E-01 0.5773733E-02 0.1409265E+01 -0.1891865E+01 0.1672811E-01 -0.1490127E-01 0.1826844E-02
105 -1.226629 2.178953 1.230378 0.2644726E-01 0.1053776E+00 0.1582868E-01 0.1535204E+01 -0.5783813E+01 0.2430360E-01 -0.2226280E-01 0.2040795E-02
110 1.349125 2.126390 -1.106426 0.2525583E-01 0.9687689E-01 0.1273060E-01 0.1546426E+01 -0.3784593E+01 0.2238835E-01 -0.2055748E-01 0.1830869E-02
112 -0.238234 2.992805 0.249766 0.6516795E-02 0.2750239E-01 0.7545132E-03 0.5696824E+00 -0.1868208E+01 0.5236550E-02 -0.3597502E-02 0.1639048E-02
113 1.762821 1.802170 1.783035 0.1207746E-01 0.5899216E-01 0.2325921E-02 0.7426400E+00 -0.1261483E+01 0.1165744E-01 -0.8566841E-02 0.3090599E-02
118 1.213645 -1.247057 2.210733 0.2279809E-01 0.8267494E-01 0.1023462E-01 0.1527812E+01 -0.1195163E+02 0.1904215E-01 -0.1741556E-01 0.1626588E-02
123 0.527249 1.651382 0.456294 0.7489095E-02 0.2931023E-01 0.6633096E-03 0.6739735E+00 -0.1409892E+01 0.5708135E-02 -0.4088713E-02 0.1619423E-02
128 0.234907 3.002077 -0.215517 0.6524277E-02 0.2734830E-01 0.7559021E-03 0.5739889E+00 -0.1909298E+01 0.5212118E-02 -0.3587160E-02 0.1624958E-02
133 1.045259 -2.231869 1.438926 0.2546486E-01 0.9691580E-01 0.1225330E-01 0.1567187E+01 -0.3146037E+01 0.2248118E-01 -0.2073341E-01 0.1747768E-02
135 2.087147 2.026013 -2.044493 0.1124959E-01 0.5094641E-01 0.1567168E-02 0.7639428E+00 -0.1160026E+01 0.1011274E-01 -0.7488879E-02 0.2623861E-02
137 2.168073 -1.283114 1.203898 0.2431407E-01 0.9448893E-01 0.1338746E-01 0.1488201E+01 -0.1887138E+02 0.2160726E-01 -0.1959229E-01 0.2014972E-02
146 2.968931 0.116014 -0.110156 0.4375730E-02 0.1707613E-01 0.3366502E-03 0.4723978E+00 -0.3481209E+01 0.3182136E-02 -0.2095238E-02 0.1086897E-02
149 1.493147 0.916171 -2.239452 0.2511966E-01 0.9606178E-01 0.1016150E-01 0.1545559E+01 -0.2015221E+01 0.2219651E-01 -0.2037758E-01 0.1818934E-02
155 2.058680 -2.052491 2.112952 0.1159140E-01 0.4845808E-01 0.1393561E-02 0.8442550E+00 -0.1161541E+01 0.9780970E-02 -0.7447421E-02 0.2333549E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.199102 3.219524 -0.083090 0.2178952E+00 0.8097515E+00 0.2548565E+01 0.6714403E+01 0.5139553E-02 0.3615002E+00 -0.5205625E+00 -0.1590623E+00
60 -3.388904 0.118623 -3.197946 0.1878000E+00 0.7103325E+00 0.1892455E+01 0.5974626E+01 0.2258862E-01 0.2952209E+00 -0.4128587E+00 -0.1176378E+00
62 -3.271577 -0.023918 3.294904 0.1971261E+00 0.7474720E+00 0.2096343E+01 0.6155430E+01 0.2078424E-02 0.3162875E+00 -0.4457070E+00 -0.1294195E+00
63 -2.829395 0.495719 -1.857486 0.6046317E-01 0.2644447E+00 0.1869927E+00 0.2427149E+01 0.6867145E-02 0.7081773E-01 -0.7552429E-01 -0.4706558E-02
64 -1.820745 -0.636479 -1.849401 0.4476440E-01 0.1907478E+00 0.9120522E-01 0.2038801E+01 0.2531467E-01 0.4799534E-01 -0.4830372E-01 -0.3083798E-03
66 -2.905787 -1.832655 0.600650 0.1164826E+00 0.4920465E+00 0.7573533E+00 0.3890830E+01 0.1448385E-01 0.1617773E+00 -0.2005429E+00 -0.3876567E-01
67 -0.214932 -1.276694 -3.803800 0.3279623E-02 0.1039660E-01 0.1983854E-03 0.4798385E+00 0.1360536E+00 0.1940628E-02 -0.1282107E-02 0.6585211E-03
70 -3.036728 0.904163 2.052564 0.1005332E+00 0.4175221E+00 0.5381669E+00 0.3587424E+01 0.1618388E-01 0.1319966E+00 -0.1596126E+00 -0.2761602E-01
71 -2.812499 1.804996 -0.525772 0.1958463E+00 0.7882550E+00 0.2166855E+01 0.5773938E+01 0.1773492E-01 0.3210148E+00 -0.4449659E+00 -0.1239511E+00
73 -3.037081 2.041105 0.884028 0.1548563E+00 0.5956156E+00 0.1255678E+01 0.5166488E+01 0.3077466E-01 0.2274876E+00 -0.3060714E+00 -0.7858373E-01
74 -3.354407 -3.248528 0.096127 0.1963515E+00 0.7497338E+00 0.2095649E+01 0.6096723E+01 0.1813338E-02 0.3154106E+00 -0.4433877E+00 -0.1279771E+00
75 -3.110865 -2.087123 -0.897798 0.1239599E+00 0.5036744E+00 0.8298842E+00 0.4216302E+01 0.2837836E-01 0.1724309E+00 -0.2189432E+00 -0.4651229E-01
76 -2.297470 -1.364961 -1.236024 0.2710675E-01 0.1072205E+00 0.1785711E-01 0.1572042E+01 0.3533287E+02 0.2489322E-01 -0.2298131E-01 0.1911910E-02
80 2.758385 -1.920316 -0.581552 0.1432122E+00 0.5807785E+00 0.1111894E+01 0.4651246E+01 0.1477760E-01 0.2093524E+00 -0.2735102E+00 -0.6415779E-01
81 -2.275229 -0.868139 -3.436530 0.1954175E+00 0.7588583E+00 0.2099773E+01 0.5975737E+01 0.1017952E-01 0.3154238E+00 -0.4411330E+00 -0.1257092E+00
82 -3.097011 -1.002034 -2.129083 0.1247249E+00 0.4935482E+00 0.8252088E+00 0.4347157E+01 0.2138197E-01 0.1716552E+00 -0.2199233E+00 -0.4826813E-01
86 -2.001871 0.891999 3.055781 0.1025558E+00 0.4233405E+00 0.5585968E+00 0.3657552E+01 0.1153328E-01 0.1350730E+00 -0.1643109E+00 -0.2923787E-01
90 -1.838867 -1.770807 -0.544888 0.4533075E-01 0.1897426E+00 0.9098794E-01 0.2093003E+01 0.2921610E-01 0.4817092E-01 -0.4890619E-01 -0.7352775E-03
91 -1.794272 2.755596 -0.538150 0.1312566E+00 0.5406191E+00 0.9342760E+00 0.4321061E+01 0.1235687E-01 0.1874385E+00 -0.2397222E+00 -0.5228374E-01
92 -1.991603 2.996802 0.853704 0.1175956E+00 0.4664899E+00 0.7007706E+00 0.4169551E+01 0.2431903E-01 0.1587922E+00 -0.2009620E+00 -0.4216974E-01
93 -1.750059 1.701333 0.533412 0.4725346E-01 0.1857097E+00 0.8630072E-01 0.2291754E+01 0.1270801E-01 0.4868498E-01 -0.5094255E-01 -0.2257566E-02
96 -1.847889 0.488807 -2.880843 0.9295096E-01 0.4066139E+00 0.4854243E+00 0.3232368E+01 0.6526511E-02 0.1225326E+00 -0.1434116E+00 -0.2087908E-01
97 -1.750560 0.500502 1.759607 0.4107680E-01 0.1711789E+00 0.7144152E-01 0.1968599E+01 0.1231326E-01 0.4257076E-01 -0.4234680E-01 0.2239678E-03
106 -0.839347 2.053200 3.033792 0.1516169E+00 0.5900654E+00 0.1206401E+01 0.5034530E+01 0.3239115E-01 0.2221235E+00 -0.2967306E+00 -0.7460713E-01
108 1.750543 1.697146 -0.573500 0.3604411E-01 0.1382072E+00 0.4350896E-01 0.1960979E+01 0.2455379E-01 0.3432710E-01 -0.3410239E-01 0.2247076E-03
109 -0.609801 -1.840926 2.923716 0.1179508E+00 0.4957055E+00 0.7747476E+00 0.3943581E+01 0.2155257E-01 0.1640699E+00 -0.2042134E+00 -0.4014350E-01
111 -0.542158 2.741415 -1.782092 0.1360639E+00 0.5610842E+00 0.1006457E+01 0.4420688E+01 0.9936014E-02 0.1968631E+00 -0.2534552E+00 -0.5659207E-01
114 -0.833663 3.025092 2.000137 0.1401063E+00 0.5479649E+00 0.1020757E+01 0.4752875E+01 0.3569755E-01 0.1998445E+00 -0.2626978E+00 -0.6285329E-01
115 0.001329 2.982349 0.015109 0.6707258E-02 0.2668536E-01 0.1082990E-02 0.6160016E+00 0.1136999E+01 0.5132485E-02 -0.3593631E-02 0.1538854E-02
116 -0.578529 -0.538881 -0.536667 0.1879587E+00 0.4983109E+00 0.1326356E+01 0.8528716E+01 0.2267716E-01 0.2601332E+00 -0.3956886E+00 -0.1355554E+00
117 -0.515238 0.414390 0.433855 0.1708786E+00 0.4247809E+00 0.1027830E+01 0.8536127E+01 0.7475651E-02 0.2218794E+00 -0.3375637E+00 -0.1156842E+00
120 -0.069067 -3.286195 3.297260 0.1957796E+00 0.7429436E+00 0.2067824E+01 0.6122606E+01 0.3130535E-02 0.3133552E+00 -0.4409746E+00 -0.1276193E+00
121 0.035947 -3.451409 -1.203369 0.2727805E-01 0.8894354E-01 0.2999307E-01 0.1915083E+01 0.7457166E-02 0.2192118E-01 -0.2160648E-01 0.3146995E-03
122 -0.619186 -2.830095 1.894769 0.1361339E+00 0.5753319E+00 0.1056071E+01 0.4314912E+01 0.8309030E-02 0.1993264E+00 -0.2548199E+00 -0.5549345E-01
124 -0.530243 1.728859 1.739206 0.4272913E-01 0.1679088E+00 0.6781396E-01 0.2143284E+01 0.1583956E-01 0.4297965E-01 -0.4398209E-01 -0.1002440E-02
125 -0.571787 1.785054 -2.796176 0.1683936E+00 0.6994818E+00 0.1605576E+01 0.5058782E+01 0.1710388E-01 0.2640189E+00 -0.3531673E+00 -0.8914842E-01
126 -2.872696 -0.576366 1.868519 0.1373264E+00 0.5736572E+00 0.1065372E+01 0.4390872E+01 0.1413506E-01 0.2005618E+00 -0.2577094E+00 -0.5714755E-01
127 0.487447 -1.781642 1.748109 0.4093672E-01 0.1721226E+00 0.7159704E-01 0.1946691E+01 0.1402576E-01 0.4264834E-01 -0.4226601E-01 0.3823211E-03
129 0.550355 2.796545 1.798120 0.1465270E+00 0.6048434E+00 0.1188205E+01 0.4639807E+01 0.1474677E-01 0.2177387E+00 -0.2842667E+00 -0.6652790E-01
130 -0.080410 3.183243 -3.183950 0.2214619E+00 0.8260470E+00 0.2650855E+01 0.6762493E+01 0.2144295E-02 0.3704302E+00 -0.5343487E+00 -0.1639185E+00
131 0.096522 3.258971 3.198754 0.2210095E+00 0.8138262E+00 0.2613021E+01 0.6840686E+01 0.1501888E-02 0.3676014E+00 -0.5317463E+00 -0.1641449E+00
132 0.407156 -0.549594 0.416215 0.1773207E+00 0.4522325E+00 0.1142947E+01 0.8528066E+01 0.6334489E-02 0.2360666E+00 -0.3590751E+00 -0.1230085E+00
134 0.422221 0.385963 -0.538555 0.1734911E+00 0.4339198E+00 0.1071542E+01 0.8570355E+01 0.2722426E-02 0.2272719E+00 -0.3460639E+00 -0.1187920E+00
136 0.882324 -3.045514 2.078742 0.1131204E+00 0.4652509E+00 0.6890926E+00 0.3918868E+01 0.3384939E-01 0.1535109E+00 -0.1907090E+00 -0.3719813E-01
138 0.867857 2.004480 -3.016206 0.1570438E+00 0.6145676E+00 0.1307183E+01 0.5125600E+01 0.5348828E-01 0.2336791E+00 -0.3137163E+00 -0.8003720E-01
139 0.519668 1.655603 -1.763973 0.5116746E-01 0.2018499E+00 0.1048277E+00 0.2407545E+01 0.1662327E-01 0.5389011E-01 -0.5731773E-01 -0.3427619E-02
140 0.566661 1.847786 2.808015 0.1621751E+00 0.6659624E+00 0.1470914E+01 0.4990420E+01 0.1599582E-01 0.2494700E+00 -0.3324495E+00 -0.8297945E-01
142 0.838511 -2.006004 3.103701 0.1133109E+00 0.4634923E+00 0.6850336E+00 0.3944789E+01 0.4619616E-02 0.1534312E+00 -0.1909893E+00 -0.3755811E-01
143 1.685635 -1.832804 0.487942 0.4219279E-01 0.1641758E+00 0.6556879E-01 0.2146353E+01 0.2233853E-01 0.4204510E-01 -0.4304625E-01 -0.1001152E-02
144 0.834890 2.971541 -1.975039 0.1257280E+00 0.4924387E+00 0.8054752E+00 0.4415514E+01 0.3483598E-01 0.1726719E+00 -0.2222341E+00 -0.4956219E-01
145 1.722854 -0.593965 1.725062 0.3664687E-01 0.1526853E+00 0.5434659E-01 0.1824781E+01 0.2951393E-01 0.3705660E-01 -0.3594188E-01 0.1114720E-02
148 1.722880 0.402133 -1.830133 0.3789015E-01 0.1578157E+00 0.5958084E-01 0.1866410E+01 0.1609268E-01 0.3857547E-01 -0.3769703E-01 0.8784439E-03
150 1.823579 0.565109 2.816691 0.9984720E-01 0.4326556E+00 0.5570497E+00 0.3422662E+01 0.1662927E-01 0.1338107E+00 -0.1594575E+00 -0.2564678E-01
151 2.016504 0.819783 -3.069606 0.9751992E-01 0.4001399E+00 0.5003087E+00 0.3558144E+01 0.1684690E-01 0.1260131E+00 -0.1519913E+00 -0.2597815E-01
152 2.995835 -2.068362 0.825699 0.9944767E-01 0.3911080E+00 0.4762180E+00 0.3761037E+01 0.7480493E-03 0.1264751E+00 -0.1551733E+00 -0.2869814E-01
153 2.017060 -3.085419 0.882493 0.1393770E+00 0.5294742E+00 0.9871441E+00 0.4876259E+01 0.1672001E-01 0.1958229E+00 -0.2592773E+00 -0.6345437E-01
154 1.828666 -3.027881 -0.539457 0.2121910E+00 0.8312614E+00 0.2508625E+01 0.6257782E+01 0.1228365E-01 0.3552874E+00 -0.5027595E+00 -0.1474721E+00
156 1.808595 2.790192 0.545646 0.1212337E+00 0.5072702E+00 0.7941931E+00 0.4034096E+01 0.1169763E-01 0.1698107E+00 -0.2128039E+00 -0.4299318E-01
157 2.006026 -0.678289 -3.168447 0.2032019E+00 0.7841797E+00 0.2272497E+01 0.6171780E+01 0.5273364E-02 0.3323543E+00 -0.4686637E+00 -0.1363094E+00
158 2.783003 -0.688536 -1.863836 0.1182007E+00 0.5051295E+00 0.7910356E+00 0.3883686E+01 0.7270216E-02 0.1659284E+00 -0.2055745E+00 -0.3964605E-01
159 2.010842 -0.875897 3.086080 0.1368742E+00 0.5516346E+00 0.1020397E+01 0.4541134E+01 0.2093513E-01 0.1963160E+00 -0.2547234E+00 -0.5840738E-01
160 2.814163 0.579827 1.837117 0.1037819E+00 0.4542718E+00 0.6142435E+00 0.3476698E+01 0.5046238E-02 0.1415189E+00 -0.1694698E+00 -0.2795093E-01
161 3.038032 0.835864 -2.021946 0.5883315E-01 0.2471463E+00 0.1650844E+00 0.2481395E+01 0.7006450E-02 0.6674386E-01 -0.7170115E-01 -0.4957291E-02
162 3.231037 -3.302893 -0.060726 0.2152881E+00 0.7919479E+00 0.2470219E+01 0.6728990E+01 0.1168197E-01 0.3540334E+00 -0.5100798E+00 -0.1560464E+00
163 3.067525 2.060408 -0.829693 0.1881444E+00 0.7221317E+00 0.1913232E+01 0.5894979E+01 0.3153066E-01 0.2977283E+00 -0.4149236E+00 -0.1171953E+00
164 3.385560 -0.054489 -3.210744 0.1888002E+00 0.7085245E+00 0.1899619E+01 0.6043136E+01 0.2354537E-01 0.2964920E+00 -0.4158528E+00 -0.1193609E+00
165 -1.897490 -2.833171 0.619695 0.1165814E+00 0.4904706E+00 0.7552414E+00 0.3908850E+01 0.3395817E-01 0.1616275E+00 -0.2006372E+00 -0.3900979E-01
166 -1.856643 -0.589308 2.916969 0.1382020E+00 0.5804429E+00 0.1086127E+01 0.4385756E+01 0.1311002E-01 0.2028105E+00 -0.2605103E+00 -0.5769979E-01
167 -2.066158 -3.212816 -0.748528 0.1154312E+00 0.4451888E+00 0.6894439E+00 0.4235855E+01 0.8863168E-01 0.1527713E+00 -0.1942453E+00 -0.4147407E-01
168 1.998229 3.006689 -0.839065 0.1361802E+00 0.5324039E+00 0.9610625E+00 0.4665466E+01 0.3202021E-01 0.1922303E+00 -0.2513597E+00 -0.5912935E-01
169 3.044227 -0.897830 2.006126 0.1461142E+00 0.5826019E+00 0.1163304E+01 0.4794340E+01 0.3954290E-01 0.2134833E+00 -0.2813162E+00 -0.6783284E-01
170 2.817925 1.857005 0.573471 0.1610367E+00 0.6572841E+00 0.1445277E+01 0.4997291E+01 0.1507391E-01 0.2464073E+00 -0.3284937E+00 -0.8208633E-01
171 3.207165 3.268895 0.084708 0.2207447E+00 0.8055477E+00 0.2587140E+01 0.6897191E+01 0.4195826E-02 0.3657586E+00 -0.5301303E+00 -0.1643717E+00
172 3.272379 0.033710 3.242729 0.1970021E+00 0.7444606E+00 0.2089582E+01 0.6173850E+01 0.2752353E-03 0.3155846E+00 -0.4450540E+00 -0.1294695E+00
173 -0.835587 -3.555084 -1.302296 0.3223754E+00 -0.1627300E+01 0.5673900E+01 -0.6418231E+01 0.2072996E-02 0.1639662E+00 -0.7347574E+00 -0.5707913E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.173819 1.073451 -1.159792 0.5118198E-02 0.1995070E-01 0.1439046E-03 0.5250292E+00 -0.2844132E+00 0.3761563E-02 -0.2535451E-02 0.1226113E-02
72 -1.170845 -1.116137 1.211588 0.4798635E-02 0.1710051E-01 0.1081128E-03 0.5501321E+00 -0.2841121E+00 0.3242065E-02 -0.2209004E-02 0.1033061E-02
79 -2.396378 -0.041479 0.018562 0.4553139E-02 0.1812395E-01 0.1532198E-03 0.4755672E+00 -0.4853488E+00 0.3379790E-02 -0.2228592E-02 0.1151198E-02
87 1.104724 1.052669 1.081651 0.4233419E-02 0.1636831E-01 0.9908756E-04 0.4664031E+00 -0.1112955E+00 0.3046145E-02 -0.2000212E-02 0.1045933E-02
88 -1.923395 1.929988 1.946673 0.1186915E-01 0.5296137E-01 0.1180922E-02 0.8035635E+00 -0.7456317E+00 0.1060014E-01 -0.7959933E-02 0.2640205E-02
98 -0.090450 -2.439311 -0.154765 0.3534146E-02 0.1386199E-01 0.7856867E-04 0.4076259E+00 -0.3205887E+00 0.2545769E-02 -0.1626041E-02 0.9197277E-03
103 1.976970 1.888044 -1.932407 0.1114924E-01 0.5005957E-01 0.1133599E-02 0.7659519E+00 -0.7330682E+00 0.9940896E-02 -0.7366900E-02 0.2573997E-02
107 0.051640 2.192855 -0.018245 0.4788939E-02 0.1978378E-01 0.1558468E-03 0.4739176E+00 -0.3406588E+00 0.3687958E-02 -0.2429972E-02 0.1257986E-02
119 0.006839 -0.052608 2.367805 0.3886919E-02 0.1529237E-01 0.9920366E-04 0.4329929E+00 -0.2205423E+00 0.2824625E-02 -0.1826155E-02 0.9984692E-03
141 1.909666 -1.919173 1.964466 0.1142406E-01 0.4733979E-01 0.9187600E-03 0.8435046E+00 -0.7095983E+00 0.9553770E-02 -0.7272593E-02 0.2281177E-02
147 2.358933 -0.009194 0.028153 0.3790615E-02 0.1532473E-01 0.1100016E-03 0.4143842E+00 -0.1957580E+00 0.2818718E-02 -0.1806254E-02 0.1012464E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 127 1 13 2.441353 2.443362 27
2 109 1 24 2.007799 2.007947 27
3 122 1 26 1.951506 1.951736 25
4 142 1 33 2.031597 2.031837 25
5 136 1 39 2.030354 2.030610 24
6 120 1 41 1.821058 1.821067 24
7 132 2 13 1.720463 1.720473 24
8 116 2 14 1.693539 1.693567 22
9 134 2 15 1.730662 1.730679 23
10 117 2 16 1.736936 1.736944 20
11 139 3 15 2.361809 2.363515 28
12 125 3 23 1.870142 1.870437 23
13 111 3 25 1.954669 1.955122 26
14 138 3 34 1.907239 1.907676 24
15 144 3 40 1.996053 1.996554 26
16 130 3 43 1.773607 1.773617 23
17 124 4 16 2.433028 2.434717 27
18 140 4 22 1.886914 1.887241 26
19 129 4 27 1.925453 1.925893 26
20 106 4 35 1.922265 1.922701 27
21 114 4 38 1.953967 1.954453 27
22 131 4 44 1.774603 1.774607 24
23 143 5 13 2.438882 2.440404 29
24 80 5 18 1.935235 1.935536 27
25 154 5 28 1.789176 1.789280 25
26 152 5 29 2.093386 2.093811 27
27 153 5 39 1.957160 1.957617 25
28 162 5 45 1.784972 1.784996 23
29 108 6 15 2.508951 2.510431 30
30 170 6 20 1.889165 1.889498 25
31 156 6 27 1.999708 2.000119 27
32 163 6 31 1.838522 1.838777 23
33 168 6 40 1.963799 1.964318 25
34 171 6 46 1.775332 1.775344 23
35 93 7 16 2.395078 2.396643 29
36 71 7 19 1.815684 1.815965 25
37 91 7 25 1.968430 1.968804 26
38 73 7 32 1.914399 1.914787 26
39 92 7 38 2.023280 2.023711 28
40 58 7 47 1.779978 1.779996 25
41 90 8 14 2.397508 2.400237 29
42 66 8 17 2.012397 2.012568 26
43 165 8 26 2.013336 2.013506 25
44 75 8 30 1.996106 1.996420 27
45 167 8 37 2.034813 2.035270 25
46 74 8 48 1.819771 1.819783 25
47 64 9 14 2.392806 2.395449 30
48 63 9 19 2.270866 2.271048 27
49 96 9 23 2.092447 2.092637 28
50 82 9 30 1.994461 1.994718 26
51 81 9 36 1.821009 1.821036 25
52 60 9 49 1.837782 1.837793 25
53 97 10 16 2.442952 2.444929 29
54 126 10 17 1.949215 1.949420 24
55 166 10 24 1.945858 1.946068 25
56 70 10 32 2.077019 2.077272 29
57 86 10 35 2.069653 2.069896 29
58 62 10 50 1.818514 1.818524 26
59 145 11 13 2.487566 2.489737 29
60 160 11 20 2.052093 2.052300 25
61 150 11 22 2.069455 2.069674 25
62 169 11 29 1.933105 1.933386 24
63 159 11 33 1.957270 1.957506 24
64 172 11 51 1.818697 1.818713 25
65 148 12 15 2.470271 2.472544 29
66 158 12 18 2.001113 2.001434 27
67 157 12 21 1.806875 1.806910 23
68 161 12 31 2.295319 2.295629 27
69 151 12 34 2.087371 2.087619 25
70 164 12 42 1.835926 1.835939 24
71 76 14 30 2.576078 2.584819 32
72 67 21 36 3.539446 3.540487 37
73 115 25 27 3.152578 3.153443 33
74 121 28 52 1.901275 1.904461 25
75 173 37 52 0.993698 0.993760 18

Timing

Factor
Cpu 266484.03
System 707.39
Elapsed 268624.49


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