GENERAL INFO

Title: /AsTaW As01Ta06W05O39-1H-iso-18328801
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114756
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 0.76
System 0.05
Elapsed 11.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 3.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 4.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 3.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.62

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -351.4298 eV
Kinetic Energy 414.2466 eV
Coulomb (Steric+OrbInt) Energy 75.8926 eV
XC Energy -442.5164 eV
Solvation -171.1519 eV
Total Bonding Energy -474.9589 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060164
Orthogonalized Fragments: 0.00039348481308
SCF: 0.00028889778797

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
-10.78060744 -4.93236594 -11.60545441 16.59024721

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.58937574 22.82019525 -23.89566089 2.66842990 16.19700847 21.92094584

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.640012 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.548 41.797 233.745 325.090
Internal Energy (kcal.mol-1): 0.889 0.889 121.399 123.176
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 218.496 224.457
G (kJ.mol-1 // kcal.mol-1) -45714.2 // -10926

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.147683 -2.595725 2.652023
Ta -0.060686 2.600381 2.545947
Ta 2.441304 -2.731789 0.051444
Ta 2.627338 2.558158 -0.105520
Ta -2.597751 2.526858 0.099529
Ta 2.619255 -0.152278 2.579429
As -0.061526 -0.061774 -0.022707
W 0.125839 2.555341 -2.562406
W -2.539451 -2.530413 -0.085927
W -2.549548 -0.175093 -2.653344
W -2.571668 0.138116 2.620905
W 2.568050 -0.012066 -2.621755
O 0.937658 -1.048373 0.962028
O -1.084674 -1.013503 -0.991387
O 0.947974 0.928944 -1.003714
O -0.982338 0.972390 1.012931
O -3.043424 -1.124967 1.136290
O 3.018383 -1.205803 -1.240734
O -3.007236 1.077196 -1.126085
O 3.141803 1.225904 1.215122
O 1.328103 -1.041363 -3.361569
O 1.156961 1.165837 3.057785
O -1.159775 1.132413 -3.036556
O -1.254459 -1.143971 3.064223
O -1.165950 3.043246 -1.224945
O -1.249217 -3.021833 1.211056
O 1.196241 3.162040 1.174564
O 1.113656 -3.338310 -1.096522
O 3.434737 -1.571504 1.538823
O -3.441078 -1.594232 -1.568449
O 3.426611 1.541786 -1.581974
O -3.521349 1.470130 1.584776
O 1.493894 -1.528997 3.577404
O 1.520458 1.575298 -3.442616
O -1.619734 1.502284 3.504982
O -1.865671 -1.390086 -3.776779
O -1.493414 -3.621965 -1.326994
O -1.582532 3.468618 1.543553
O 1.510557 -3.579027 1.651973
O 1.450916 3.485947 -1.568741
O -0.301473 -3.817417 3.924308
O 3.925169 -0.172460 -3.776019
O -0.242640 3.735808 -3.833528
O 0.200858 3.831608 3.868955
O 3.812835 -3.915821 -0.237880
O 3.876810 3.862498 0.128156
O -3.896237 3.757224 -0.261890
O -3.852442 -3.687481 0.210691
O -3.932931 0.385271 -3.635969
O -3.838297 -0.253727 3.800073
O 3.875821 0.167480 3.865176
H -0.474914 -3.420098 -1.243836

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 75
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.147683 -2.595725 2.652023 0.3882647E+07
2 -0.060686 2.600381 2.545947 0.3882647E+07
3 2.441304 -2.731789 0.051444 0.3882647E+07
4 2.627338 2.558158 -0.105520 0.3882647E+07
5 -2.597751 2.526858 0.099529 0.3882647E+07
6 2.619255 -0.152278 2.579429 0.3882647E+07
7 -0.061526 -0.061774 -0.022707 0.4276091E+05
8 0.125839 2.555341 -2.562406 0.4361415E+07
9 -2.539451 -2.530413 -0.085927 0.4361415E+07
10 -2.549548 -0.175093 -2.653344 0.4361415E+07
11 -2.571668 0.138116 2.620905 0.4361415E+07
12 2.568050 -0.012066 -2.621755 0.4361415E+07
13 0.937658 -1.048373 0.962028 0.3190030E+03
14 -1.084674 -1.013503 -0.991387 0.3190681E+03
15 0.947974 0.928944 -1.003714 0.3190410E+03
16 -0.982338 0.972390 1.012931 0.3189901E+03
17 -3.043424 -1.124967 1.136290 0.3188737E+03
18 3.018383 -1.205803 -1.240734 0.3188307E+03
19 -3.007236 1.077196 -1.126085 0.3188687E+03
20 3.141803 1.225904 1.215122 0.3188003E+03
21 1.328103 -1.041363 -3.361569 0.3192409E+03
22 1.156961 1.165837 3.057785 0.3188204E+03
23 -1.159775 1.132413 -3.036556 0.3188285E+03
24 -1.254459 -1.143971 3.064223 0.3188704E+03
25 -1.165950 3.043246 -1.224945 0.3188427E+03
26 -1.249217 -3.021833 1.211056 0.3188658E+03
27 1.196241 3.162040 1.174564 0.3188118E+03
28 1.113656 -3.338310 -1.096522 0.3189952E+03
29 3.434737 -1.571504 1.538823 0.3188647E+03
30 -3.441078 -1.594232 -1.568449 0.3188854E+03
31 3.426611 1.541786 -1.581974 0.3188736E+03
32 -3.521349 1.470130 1.584776 0.3188807E+03
33 1.493894 -1.528997 3.577404 0.3188361E+03
34 1.520458 1.575298 -3.442616 0.3189115E+03
35 -1.619734 1.502284 3.504982 0.3189177E+03
36 -1.865671 -1.390086 -3.776779 0.3191598E+03
37 -1.493414 -3.621965 -1.326994 0.3187068E+03
38 -1.582532 3.468618 1.543553 0.3188433E+03
39 1.510557 -3.579027 1.651973 0.3188285E+03
40 1.450916 3.485947 -1.568741 0.3188966E+03
41 -0.301473 -3.817417 3.924308 0.3190338E+03
42 3.925169 -0.172460 -3.776019 0.3190984E+03
43 -0.242640 3.735808 -3.833528 0.3191526E+03
44 0.200858 3.831608 3.868955 0.3190161E+03
45 3.812835 -3.915821 -0.237880 0.3189967E+03
46 3.876810 3.862498 0.128156 0.3190250E+03
47 -3.896237 3.757224 -0.261890 0.3190233E+03
48 -3.852442 -3.687481 0.210691 0.3191574E+03
49 -3.932931 0.385271 -3.635969 0.3191110E+03
50 -3.838297 -0.253727 3.800073 0.3191479E+03
51 3.875821 0.167480 3.865176 0.3190114E+03
52 -0.474914 -3.420098 -1.243836 0.3973896E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.228394 1.367231 1.113057 0.2477252E-01 0.9266729E-01 0.1096063E-01 0.1565443E+01 -0.2876003E+01 0.2148894E-01 -0.1981105E-01 0.1677886E-02
54 -1.702918 -0.503177 0.581645 0.9342551E-02 0.3621628E-01 0.1088217E-02 0.7885303E+00 -0.1492353E+01 0.7225948E-02 -0.5397826E-02 0.1828122E-02
56 0.557462 1.718842 0.526895 0.6872517E-02 0.2522563E-01 0.4844882E-03 0.6786266E+00 -0.1395434E+01 0.4917554E-02 -0.3528701E-02 0.1388853E-02
59 -0.093971 3.042420 0.074953 0.4886505E-02 0.1859335E-01 0.4274150E-03 0.5214981E+00 -0.6148671E+01 0.3502908E-02 -0.2357479E-02 0.1145429E-02
61 -0.565145 -0.593395 1.697890 0.7988197E-02 0.3086130E-01 0.7594504E-03 0.7127658E+00 -0.1443110E+01 0.6060086E-02 -0.4404848E-02 0.1655238E-02
65 -2.958790 -0.327045 -0.297076 0.6445925E-02 0.2686649E-01 0.6311354E-03 0.5726348E+00 -0.1505484E+01 0.5118777E-02 -0.3520931E-02 0.1597846E-02
66 -0.588878 1.661506 -0.544629 0.7836867E-02 0.2965139E-01 0.6917769E-03 0.7185752E+00 -0.1428330E+01 0.5829679E-02 -0.4246512E-02 0.1583168E-02
69 -2.237805 -1.129569 -1.412891 0.3071728E-01 0.1261295E+00 0.2188770E-01 0.1646017E+01 -0.4026213E+01 0.2967206E-01 -0.2781174E-01 0.1860322E-02
70 -3.003188 0.248646 0.290565 0.6560954E-02 0.2667335E-01 0.6784061E-03 0.5940375E+00 -0.1726632E+01 0.5105766E-02 -0.3543194E-02 0.1562572E-02
73 -1.771816 1.736605 -1.775985 0.1167228E-01 0.5565918E-01 0.2057648E-02 0.7435944E+00 -0.1247133E+01 0.1100102E-01 -0.8087252E-02 0.2913771E-02
74 -0.610543 -1.689244 0.570916 0.8800025E-02 0.3322366E-01 0.9155600E-03 0.7779866E+00 -0.1492226E+01 0.6614259E-02 -0.4922602E-02 0.1691657E-02
76 0.329771 -1.916957 -0.637247 0.5976226E-02 0.2242704E-01 0.4818971E-03 0.6047181E+00 -0.1734913E+01 0.4302924E-02 -0.2999089E-02 0.1303835E-02
78 -2.050468 2.017978 2.041683 0.1151641E-01 0.4904893E-01 0.1302918E-02 0.8251102E+00 -0.1066127E+01 0.9861104E-02 -0.7459975E-02 0.2401129E-02
83 -1.821793 -1.747736 1.801399 0.1222593E-01 0.6011390E-01 0.2407124E-02 0.7437749E+00 -0.1257223E+01 0.1188195E-01 -0.8735425E-02 0.3146524E-02
89 -0.596087 0.493382 -1.679238 0.8420705E-02 0.3315725E-01 0.8911990E-03 0.7243505E+00 -0.1463573E+01 0.6526936E-02 -0.4764560E-02 0.1762376E-02
95 -1.682564 0.527596 -0.476961 0.9764748E-02 0.3708923E-01 0.1171089E-02 0.8288330E+00 -0.1526644E+01 0.7462405E-02 -0.5652501E-02 0.1809904E-02
97 -1.130924 2.197339 1.372277 0.2582419E-01 0.9633899E-01 0.1351094E-01 0.1613822E+01 -0.6595328E+01 0.2253458E-01 -0.2098442E-01 0.1550166E-02
98 1.813585 1.829258 1.786843 0.1101939E-01 0.4862163E-01 0.1580719E-02 0.7733558E+00 -0.1258011E+01 0.9670349E-02 -0.7185288E-02 0.2485060E-02
99 0.105414 -0.156433 3.023865 0.5049213E-02 0.1940359E-01 0.4272918E-03 0.5277610E+00 -0.2822638E+01 0.3660617E-02 -0.2470337E-02 0.1190280E-02
100 -1.050523 1.450396 2.239708 0.2409782E-01 0.9064307E-01 0.9465335E-02 0.1528415E+01 -0.2207965E+01 0.2087969E-01 -0.1909861E-01 0.1781079E-02
101 0.124008 -3.121985 0.276905 0.5605322E-02 0.2136789E-01 0.4787117E-03 0.5704082E+00 -0.2086901E+01 0.4069166E-02 -0.2796359E-02 0.1272807E-02
106 1.411984 1.015531 -2.204754 0.2546710E-01 0.9754679E-01 0.1214659E-01 0.1557278E+01 -0.2880162E+01 0.2258728E-01 -0.2078785E-01 0.1799422E-02
111 -0.311630 -0.936875 -2.678068 0.3064317E-02 0.1214348E-01 0.1037612E-03 0.3668535E+00 -0.1226299E+01 0.2209534E-02 -0.1383197E-02 0.8263371E-03
112 -0.306494 -0.474581 -3.301074 0.3633317E-02 0.1428429E-01 0.1715640E-03 0.4142474E+00 -0.1495322E+01 0.2627267E-02 -0.1683460E-02 0.9438064E-03
114 1.650544 -0.618165 -0.564643 0.7677856E-02 0.2962061E-01 0.7030249E-03 0.6951615E+00 -0.1450602E+01 0.5794731E-02 -0.4184310E-02 0.1610421E-02
120 1.316685 -2.294065 1.141576 0.2366639E-01 0.8590150E-01 0.1009729E-01 0.1564945E+01 -0.3961639E+01 0.1991821E-01 -0.1836105E-01 0.1557163E-02
121 1.711324 0.524017 0.574083 0.6491597E-02 0.2359200E-01 0.4328959E-03 0.6598334E+00 -0.1416891E+01 0.4580616E-02 -0.3263232E-02 0.1317384E-02
124 0.553846 -1.602993 -1.759292 0.2745144E-02 0.1027847E-01 0.6168188E-04 0.3608223E+00 -0.1135214E+01 0.1867607E-02 -0.1165597E-02 0.7020096E-03
128 0.550714 0.473733 1.690108 0.7815467E-02 0.2949131E-01 0.6846056E-03 0.7191904E+00 -0.1430768E+01 0.5798963E-02 -0.4225099E-02 0.1573865E-02
131 1.376420 -1.110512 2.220866 0.2221758E-01 0.7926863E-01 0.8091582E-02 0.1526416E+01 -0.3008089E+01 0.1825298E-01 -0.1668879E-01 0.1564181E-02
138 1.494527 -2.045562 -2.080093 0.5725493E-02 0.2268556E-01 0.5905304E-03 0.5566109E+00 -0.2648943E+01 0.4307053E-02 -0.2942716E-02 0.1364337E-02
140 2.010104 -2.087339 2.093056 0.1123283E-01 0.4434775E-01 0.1128831E-02 0.8754348E+00 -0.1127783E+01 0.9008940E-02 -0.6930943E-02 0.2077997E-02
142 1.436180 2.172693 -1.028261 0.2245132E-01 0.8284719E-01 0.7762915E-02 0.1486182E+01 -0.2134717E+01 0.1893811E-01 -0.1716443E-01 0.1773684E-02
147 2.155193 1.369503 -1.097813 0.2456508E-01 0.9323617E-01 0.1243074E-01 0.1534236E+01 -0.5803906E+01 0.2149963E-01 -0.1969021E-01 0.1809417E-02
150 2.054537 2.094743 -2.065344 0.1195196E-01 0.5383766E-01 0.1759519E-02 0.7996966E+00 -0.1181481E+01 0.1076685E-01 -0.8074288E-02 0.2692564E-02
151 3.036901 -0.080310 0.060534 0.4188966E-02 0.1587911E-01 0.2935175E-03 0.4723875E+00 -0.3381331E+01 0.2959064E-02 -0.1948350E-02 0.1010713E-02
154 2.154088 -1.518267 1.020096 0.2434427E-01 0.8937056E-01 0.1026445E-01 0.1576691E+01 -0.2907975E+01 0.2076634E-01 -0.1919003E-01 0.1576305E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.783689 -0.577105 -1.782098 0.4915039E-01 0.1944954E+00 0.9764467E-01 0.2336588E+01 0.1255239E-01 0.5135155E-01 -0.5407925E-01 -0.2727700E-02
58 -3.000708 -2.023267 -0.874199 0.1334252E+00 0.5293345E+00 0.9280091E+00 0.4535371E+01 0.7479253E-01 0.1882528E+00 -0.2441719E+00 -0.5591914E-01
60 -3.293628 3.185976 -0.093149 0.1936900E+00 0.7399367E+00 0.2029642E+01 0.6038522E+01 0.5906678E-02 0.3094946E+00 -0.4340051E+00 -0.1245105E+00
63 -2.790050 -1.780099 0.568812 0.1448928E+00 0.6008209E+00 0.1159627E+01 0.4584370E+01 0.2324216E-01 0.2149029E+00 -0.2796005E+00 -0.6469764E-01
64 -3.006827 -0.923471 -2.067817 0.1264746E+00 0.4731433E+00 0.7931230E+00 0.4641156E+01 0.2823168E-01 0.1703544E+00 -0.2224229E+00 -0.5206856E-01
67 -2.985903 -0.019579 0.017580 0.6845393E-02 0.2644809E-01 0.1088788E-02 0.6430077E+00 0.7667976E+00 0.5116612E-02 -0.3621201E-02 0.1495411E-02
68 -2.805661 -0.530916 1.832037 0.1200326E+00 0.4909854E+00 0.7599751E+00 0.4099303E+01 0.7745457E-02 0.1656933E+00 -0.2086402E+00 -0.4294695E-01
71 -3.254165 -0.072103 3.256000 0.2211035E+00 0.8180742E+00 0.2625803E+01 0.6809988E+01 0.3689994E-02 0.3684738E+00 -0.5324291E+00 -0.1639553E+00
72 -3.295005 0.126232 -3.181317 0.2143051E+00 0.7914339E+00 0.2456640E+01 0.6682196E+01 0.2338414E-01 0.3522605E+00 -0.5066625E+00 -0.1544020E+00
75 -2.780407 0.486938 -1.840130 0.1141552E+00 0.4857936E+00 0.7045346E+00 0.3810550E+01 0.5697703E-02 0.1580965E+00 -0.1947445E+00 -0.3664806E-01
77 -3.063058 0.845643 2.057653 0.1461837E+00 0.5751851E+00 0.1121562E+01 0.4860011E+01 0.3553336E-01 0.2123394E+00 -0.2808826E+00 -0.6854316E-01
80 -2.805099 1.752290 -0.552774 0.1396916E+00 0.5901662E+00 0.1114375E+01 0.4391262E+01 0.1883936E-01 0.2063433E+00 -0.2651451E+00 -0.5880176E-01
81 -1.967177 -3.096472 -0.738275 0.1419428E+00 0.5269704E+00 0.1016203E+01 0.5050670E+01 0.9873121E-01 0.1987265E+00 -0.2657103E+00 -0.6698387E-01
82 -1.845602 -2.779532 0.605210 0.1591717E+00 0.6543067E+00 0.1414286E+01 0.4923510E+01 0.1662205E-01 0.2432797E+00 -0.3229827E+00 -0.7970300E-01
84 -1.775190 -1.730504 -0.523498 0.6060824E-01 0.2397058E+00 0.1576695E+00 0.2688360E+01 0.2077599E-01 0.6680162E-01 -0.7367678E-01 -0.6875162E-02
85 -1.752946 1.714120 0.542319 0.4317143E-01 0.1829370E+00 0.8143147E-01 0.2001270E+01 0.3508393E-01 0.4574393E-01 -0.4575361E-01 -0.9679109E-05
86 -1.837992 2.789827 -0.602055 0.1138570E+00 0.4881354E+00 0.7361784E+00 0.3775770E+01 0.1247850E-01 0.1581512E+00 -0.1942685E+00 -0.3611734E-01
87 -2.052581 3.016331 0.864409 0.1232450E+00 0.5015651E+00 0.8148744E+00 0.4193417E+01 0.1447865E-01 0.1712305E+00 -0.2170697E+00 -0.4583922E-01
88 -1.864865 -0.547436 2.842489 0.1601360E+00 0.6657252E+00 0.1444349E+01 0.4888020E+01 0.1514420E-01 0.2465408E+00 -0.3266503E+00 -0.8010949E-01
91 -0.506786 1.749949 1.741175 0.4288857E-01 0.1824574E+00 0.8120658E-01 0.1984667E+01 0.3579862E-01 0.4549778E-01 -0.4538121E-01 0.1165679E-03
92 -1.808824 0.520477 -2.840626 0.1382744E+00 0.5641407E+00 0.1040339E+01 0.4516429E+01 0.1870714E-01 0.2001860E+00 -0.2593368E+00 -0.5915084E-01
94 -1.746434 0.542816 1.780743 0.4544040E-01 0.1786654E+00 0.7846207E-01 0.2231737E+01 0.1444019E-01 0.4639148E-01 -0.4811662E-01 -0.1725138E-02
96 -2.054469 0.867845 3.079859 0.1672898E+00 0.6416723E+00 0.1478930E+01 0.5454423E+01 0.4277937E-01 0.2527767E+00 -0.3451354E+00 -0.9235865E-01
102 -0.591895 -2.810925 1.889711 0.1042547E+00 0.4525307E+00 0.6143501E+00 0.3516612E+01 0.1602551E-02 0.1417291E+00 -0.1703255E+00 -0.2859640E-01
103 -0.879420 2.018281 3.039725 0.8663099E-01 0.3609392E+00 0.3901919E+00 0.3238181E+01 0.8459441E-02 0.1088560E+00 -0.1274772E+00 -0.1862118E-01
104 -3.074812 1.963251 0.883808 0.1095385E+00 0.4472701E+00 0.6421211E+00 0.3863563E+01 0.1501296E-01 0.1465474E+00 -0.1812772E+00 -0.3472984E-01
108 1.345360 -2.131280 -2.181118 0.5767548E-02 0.2136728E-01 0.7146426E-03 0.5982040E+00 0.1270712E+01 0.4093797E-02 -0.2845773E-02 0.1248024E-02
109 -0.592811 -1.827481 2.860550 0.1022066E+00 0.4434354E+00 0.5891572E+00 0.3472010E+01 0.1073039E-01 0.1380564E+00 -0.1652539E+00 -0.2719755E-01
110 -0.261225 -1.202374 -3.568836 0.5051256E-02 0.1843990E-01 0.6393050E-03 0.5557168E+00 0.1126084E+00 0.3500291E-02 -0.2390606E-02 0.1109685E-02
113 -0.866748 3.049344 2.009922 0.1179405E+00 0.4774892E+00 0.7387720E+00 0.4093435E+01 0.5642881E-02 0.1610220E+00 -0.2026717E+00 -0.4164969E-01
116 -0.560313 -0.518640 -0.487866 0.1852802E+00 0.4889705E+00 0.1291771E+01 0.8486177E+01 0.3043502E-01 0.2543905E+00 -0.3865384E+00 -0.1321479E+00
118 0.028077 -3.402195 -1.196176 0.5941628E-01 0.1226064E+00 0.1413330E+00 0.5084823E+01 0.4652388E-02 0.4641073E-01 -0.6216985E-01 -0.1575913E-01
119 -0.092236 -3.250645 3.334006 0.1961296E+00 0.7479174E+00 0.2083471E+01 0.6100024E+01 0.7825626E-03 0.3147493E+00 -0.4425193E+00 -0.1277700E+00
122 -0.558775 1.797928 -2.797024 0.1282015E+00 0.5381802E+00 0.8970105E+00 0.4173566E+01 0.1717995E-01 0.1832855E+00 -0.2320259E+00 -0.4874043E-01
125 -0.071752 3.191170 -3.247256 0.2215647E+00 0.8214473E+00 0.2643659E+01 0.6805622E+01 0.1772139E-02 0.3698437E+00 -0.5343256E+00 -0.1644819E+00
126 0.078490 3.259999 3.254996 0.1932192E+00 0.7351906E+00 0.2013588E+01 0.6052904E+01 0.4142299E-02 0.3079500E+00 -0.4321024E+00 -0.1241524E+00
127 0.422596 0.416247 -0.495911 0.1771650E+00 0.4494098E+00 0.1137392E+01 0.8569076E+01 0.3436239E-02 0.2353611E+00 -0.3583697E+00 -0.1230086E+00
129 1.946592 -3.167660 0.898720 0.1119621E+00 0.4478575E+00 0.6587082E+00 0.4001829E+01 0.6567093E-02 0.1493200E+00 -0.1866756E+00 -0.3735559E-01
130 0.870871 -3.108370 2.111682 0.1372904E+00 0.5554155E+00 0.1026533E+01 0.4533099E+01 0.3595500E-01 0.1974756E+00 -0.2560974E+00 -0.5862177E-01
132 0.587035 1.834494 2.808688 0.1371420E+00 0.5762730E+00 0.1065330E+01 0.4361165E+01 0.1398271E-01 0.2007630E+00 -0.2574578E+00 -0.5669480E-01
133 0.869396 2.021836 -3.015308 0.1521419E+00 0.6063855E+00 0.1237618E+01 0.4927339E+01 0.7138195E-01 0.2255587E+00 -0.2995210E+00 -0.7396232E-01
134 0.521509 1.706675 -1.749429 0.4656110E-01 0.1833564E+00 0.8383820E-01 0.2264762E+01 0.1466257E-01 0.4786183E-01 -0.4988457E-01 -0.2022738E-02
137 0.833480 3.038453 -2.022997 0.1604868E+00 0.6184174E+00 0.1354738E+01 0.5281170E+01 0.3677136E-01 0.2391515E+00 -0.3236987E+00 -0.8454719E-01
141 0.863106 -2.021598 3.133533 0.1392288E+00 0.5583334E+00 0.1052042E+01 0.4616021E+01 0.2560740E-01 0.2004422E+00 -0.2613010E+00 -0.6085883E-01
143 0.608148 2.889785 1.813911 0.1393742E+00 0.5773793E+00 0.1096800E+01 0.4471530E+01 0.1551553E-01 0.2038036E+00 -0.2632623E+00 -0.5945875E-01
144 1.652367 -1.853683 0.490420 0.4131060E-01 0.1750521E+00 0.7439982E-01 0.1943338E+01 0.2422599E-01 0.4334974E-01 -0.4293646E-01 0.4132801E-03
145 1.727931 0.449053 -1.781249 0.3868299E-01 0.1486719E+00 0.5267549E-01 0.2050774E+01 0.1762449E-01 0.3748249E-01 -0.3779702E-01 -0.3145247E-03
146 1.843005 0.545172 2.824618 0.1129597E+00 0.4773043E+00 0.7041302E+00 0.3810867E+01 0.2997484E-01 0.1553400E+00 -0.1913540E+00 -0.3601395E-01
148 1.724436 -3.053471 -0.557503 0.1771612E+00 0.7120575E+00 0.1745555E+01 0.5408111E+01 0.2348887E-01 0.2791299E+00 -0.3802453E+00 -0.1011155E+00
149 1.752504 1.709223 -0.537214 0.3501998E-01 0.1454883E+00 0.4874238E-01 0.1775462E+01 0.4025182E-01 0.3501093E-01 -0.3364978E-01 0.1361150E-02
152 2.002153 3.035981 -0.876056 0.9580870E-01 0.3990998E+00 0.4862977E+00 0.3463697E+01 0.9293876E-02 0.1241150E+00 -0.1484550E+00 -0.2434005E-01
153 1.866893 2.869374 0.573447 0.1163949E+00 0.4957051E+00 0.7588195E+00 0.3857268E+01 0.1925382E-01 0.1622870E+00 -0.2006477E+00 -0.3836072E-01
155 2.018139 -0.879405 3.096385 0.1109185E+00 0.4527792E+00 0.6558694E+00 0.3897025E+01 0.9465001E-03 0.1489837E+00 -0.1847726E+00 -0.3578889E-01
156 1.744367 -0.585607 1.735351 0.3546610E-01 0.1487982E+00 0.5052373E-01 0.1772983E+01 0.6042335E-01 0.3579207E-01 -0.3438458E-01 0.1407491E-02
157 1.896323 -0.562741 -3.021425 0.2222700E+00 0.8619791E+00 0.2752050E+01 0.6520056E+01 0.1110217E-01 0.3778362E+00 -0.5401776E+00 -0.1623414E+00
158 2.734189 -1.928239 -0.633266 0.9611891E-01 0.4157168E+00 0.5135154E+00 0.3343210E+01 0.2782293E-02 0.1271957E+00 -0.1504621E+00 -0.2326645E-01
159 2.956886 -2.114618 0.832792 0.8907623E-01 0.3662908E+00 0.4018829E+00 0.3342388E+01 0.4078197E-02 0.1120604E+00 -0.1325481E+00 -0.2048769E-01
160 2.795621 -0.650392 -1.881334 0.1647651E+00 0.6613130E+00 0.1493378E+01 0.5159979E+01 0.1377785E-01 0.2524006E+00 -0.3394729E+00 -0.8707230E-01
161 3.042762 -0.907717 2.019920 0.1443863E+00 0.5735507E+00 0.1124624E+01 0.4774388E+01 0.2377055E-01 0.2096899E+00 -0.2759920E+00 -0.6630219E-01
162 3.298653 -0.097714 -3.243406 0.2132277E+00 0.7810581E+00 0.2413082E+01 0.6714326E+01 0.1756244E-01 0.3486880E+00 -0.5021114E+00 -0.1534234E+00
163 3.292705 0.018132 3.268475 0.1933547E+00 0.7289850E+00 0.2004083E+01 0.6111567E+01 0.2272927E-02 0.3071325E+00 -0.4320188E+00 -0.1248863E+00
164 2.890511 1.847395 0.597899 0.1382998E+00 0.5791124E+00 0.1086447E+01 0.4401016E+01 0.1203900E-01 0.2027138E+00 -0.2606496E+00 -0.5793575E-01
165 3.039696 2.012851 -0.891134 0.1355466E+00 0.5466271E+00 0.1000820E+01 0.4508892E+01 0.2588169E-01 0.1937996E+00 -0.2509425E+00 -0.5714285E-01
166 3.297340 3.257303 0.018974 0.1957274E+00 0.7373249E+00 0.2055188E+01 0.6166523E+01 0.3947020E-02 0.3123346E+00 -0.4403380E+00 -0.1280034E+00
167 -3.246940 -3.153420 0.071503 0.2204480E+00 0.8342788E+00 0.2658343E+01 0.6644755E+01 0.3035209E-02 0.3700289E+00 -0.5314881E+00 -0.1614592E+00
168 -2.178981 -0.829994 -3.254481 0.2112604E+00 0.8513356E+00 0.2532846E+01 0.6065629E+01 0.9899960E-02 0.3570512E+00 -0.5012685E+00 -0.1442173E+00
169 -0.505087 0.434866 0.476128 0.1737088E+00 0.4412381E+00 0.1086736E+01 0.8445848E+01 0.2527339E-02 0.2288159E+00 -0.3473223E+00 -0.1185064E+00
170 -0.562761 2.800016 -1.845960 0.1481283E+00 0.6101236E+00 0.1206379E+01 0.4683730E+01 0.8947359E-02 0.2207562E+00 -0.2889815E+00 -0.6822530E-01
171 0.418071 -0.538304 0.452114 0.1792644E+00 0.4642012E+00 0.1185284E+01 0.8460519E+01 0.5611045E-02 0.2410078E+00 -0.3659654E+00 -0.1249575E+00
172 0.526175 -1.784999 1.768885 0.4265591E-01 0.1802573E+00 0.7923796E-01 0.1990760E+01 0.2000132E-01 0.4499493E-01 -0.4492553E-01 0.6939547E-04
173 2.011502 0.826592 -3.036331 0.1044067E+00 0.3976504E+00 0.5219133E+00 0.4011678E+01 0.1668398E-01 0.1327436E+00 -0.1660746E+00 -0.3333101E-01
174 3.006876 0.811121 -2.064931 0.1084914E+00 0.4352849E+00 0.5883401E+00 0.3906893E+01 0.1496900E-01 0.1434063E+00 -0.1779914E+00 -0.3458507E-01
175 2.887202 0.578250 1.855137 0.1173311E+00 0.4975339E+00 0.7741413E+00 0.3894744E+01 0.1661183E-01 0.1636626E+00 -0.2029418E+00 -0.3927915E-01
176 3.175723 -3.366069 -0.102657 0.1888960E+00 0.7185598E+00 0.1921352E+01 0.5963776E+01 0.1399111E-01 0.2983154E+00 -0.4169908E+00 -0.1186754E+00
177 -0.702806 -3.464246 -1.261008 0.2763756E+00 -0.1271483E+01 0.4032662E+01 -0.6355292E+01 0.2457739E-02 0.1247797E+00 -0.5674302E+00 -0.4426505E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -0.079368 -2.360982 -0.075579 0.4185068E-02 0.1673363E-01 0.1084145E-03 0.4475696E+00 -0.2751081E+00 0.3101000E-02 -0.2018591E-02 0.1082408E-02
62 -1.129035 -1.120894 1.195535 0.5167964E-02 0.2003519E-01 0.1459066E-03 0.5313151E+00 -0.1041666E+00 0.3782740E-02 -0.2556682E-02 0.1226058E-02
79 -2.001206 1.972597 1.995263 0.1151041E-01 0.4878705E-01 0.1141928E-02 0.8288192E+00 -0.9190190E+00 0.9815993E-02 -0.7435224E-02 0.2380769E-02
90 -2.291873 0.023981 0.076739 0.5365581E-02 0.2214786E-01 0.2120612E-03 0.5116536E+00 -0.4041692E+00 0.4163478E-02 -0.2789991E-02 0.1373487E-02
93 -1.102920 1.129627 -1.139413 0.5096851E-02 0.1956559E-01 0.1392679E-03 0.5316470E+00 -0.2542870E+00 0.3694348E-02 -0.2497298E-02 0.1197050E-02
105 0.015366 2.343338 0.002266 0.3960140E-02 0.1560509E-01 0.1041619E-03 0.4377214E+00 -0.2130440E+00 0.2885461E-02 -0.1869648E-02 0.1015813E-02
107 0.760338 -1.441049 -1.564839 0.2703927E-02 0.1032216E-01 0.4803086E-04 0.3503492E+00 -0.8300788E+00 0.1871041E-02 -0.1161543E-02 0.7094980E-03
115 0.013843 -0.063650 2.355112 0.4230322E-02 0.1690576E-01 0.1272299E-03 0.4510251E+00 -0.2962637E+00 0.3135332E-02 -0.2044224E-02 0.1091108E-02
117 -0.274884 -0.638718 -2.664491 0.3024191E-02 0.1211904E-01 0.8905481E-04 0.3596061E+00 -0.7769675E+00 0.2201426E-02 -0.1373093E-02 0.8283330E-03
123 2.384394 -0.029704 0.034856 0.3551934E-02 0.1409906E-01 0.8932409E-04 0.4041395E+00 -0.2057737E+00 0.2587259E-02 -0.1649753E-02 0.9375052E-03
135 1.153985 1.115267 1.067240 0.4283155E-02 0.1528535E-01 0.8727313E-04 0.5092653E+00 -0.2613145E+00 0.2871904E-02 -0.1922470E-02 0.9494333E-03
136 1.896290 1.915890 -1.896422 0.1166486E-01 0.5199238E-01 0.1098547E-02 0.7951930E+00 -0.6237979E+00 0.1038806E-01 -0.7778029E-02 0.2610032E-02
139 1.912961 -1.994722 1.991073 0.1118305E-01 0.4381503E-01 0.8487841E-03 0.8795434E+00 -0.8064449E+00 0.8908222E-02 -0.6862687E-02 0.2045535E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 172 1 13 2.423724 2.425679 27
2 109 1 24 2.059976 2.060158 27
3 102 1 26 2.051654 2.051855 26
4 141 1 33 1.951031 1.951287 26
5 130 1 39 1.955609 1.955891 26
6 119 1 41 1.820160 1.820172 23
7 171 2 13 1.715065 1.715075 22
8 116 2 14 1.700283 1.700343 22
9 127 2 15 1.721333 1.721344 23
10 169 2 16 1.729143 1.729151 23
11 134 3 15 2.398040 2.400063 27
12 122 3 23 1.975435 1.975905 25
13 170 3 25 1.922386 1.922788 25
14 133 3 34 1.918389 1.918957 26
15 137 3 40 1.899797 1.900165 26
16 125 3 43 1.773423 1.773428 24
17 91 4 16 2.418664 2.420716 31
18 132 4 22 1.950015 1.950231 26
19 143 4 27 1.943198 1.943370 26
20 103 4 35 2.134525 2.134796 29
21 113 4 38 2.018575 2.018824 27
22 126 4 44 1.826109 1.826112 23
23 144 5 13 2.433928 2.435926 28
24 158 5 18 2.081196 2.081416 25
25 148 5 28 1.856971 1.857089 24
26 159 5 29 2.132011 2.132307 28
27 129 5 39 2.036122 2.036316 25
28 176 5 45 1.834867 1.834875 25
29 149 6 15 2.506263 2.508357 29
30 164 6 20 1.945165 1.945370 26
31 153 6 27 2.012791 2.012981 27
32 165 6 31 1.962591 1.962888 25
33 152 6 40 2.094225 2.094469 27
34 166 6 46 1.821288 1.821296 23
35 85 7 16 2.420792 2.422548 31
36 80 7 19 1.941991 1.942243 27
37 86 7 25 2.017658 2.017910 29
38 104 7 32 2.043445 2.043645 28
39 87 7 38 2.000696 2.000934 29
40 60 7 47 1.824963 1.824968 25
41 84 8 14 2.288503 2.290524 28
42 63 8 17 1.929530 1.930048 28
43 82 8 26 1.894298 1.894606 28
44 58 8 30 1.971608 1.972175 27
45 81 8 37 1.955997 1.956713 27
46 167 8 48 1.775031 1.775044 24
47 55 9 14 2.368732 2.370951 29
48 75 9 19 2.027369 2.027588 26
49 92 9 23 1.946250 1.946663 27
50 64 9 30 1.996442 1.996922 26
51 168 9 36 1.790531 1.790618 25
52 72 9 49 1.786983 1.787003 26
53 94 10 16 2.409889 2.411460 32
54 68 10 17 2.005496 2.005912 26
55 88 10 24 1.890851 1.891213 27
56 77 10 32 1.936420 1.936917 28
57 96 10 35 1.883805 1.884141 29
58 71 10 50 1.774352 1.774361 25
59 156 11 13 2.499348 2.501268 29
60 175 11 20 2.008426 2.008576 27
61 146 11 22 2.025970 2.026142 25
62 161 11 29 1.939607 1.939856 25
63 155 11 33 2.039056 2.039267 25
64 163 11 51 1.826020 1.826024 24
65 145 12 15 2.475521 2.477013 29
66 160 12 18 1.880167 1.880426 26
67 157 12 21 1.773202 1.773361 24
68 174 12 31 2.057360 2.057784 25
69 173 12 34 2.071469 2.071903 25
70 162 12 42 1.788805 1.788837 25
71 67 17 19 3.157400 3.159086 33
72 108 21 28 3.233016 3.250323 35
73 110 21 36 3.239475 3.240109 35
74 118 28 52 1.597480 1.599244 22
75 177 37 52 1.041638 1.041756 18

Timing

Factor
Cpu 271630.85
System 670.97
Elapsed 273829.28


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