GENERAL INFO

Title: /AsMoW As01Mo08W03O39-1H-iso-10967913
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115853
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo8O39W3
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: -6
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 0.55
System 0.03
Elapsed 1.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.03
System 0.03
Elapsed 1.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.36

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -334.2623 eV
Kinetic Energy 407.6604 eV
Coulomb (Steric+OrbInt) Energy -115.1275 eV
XC Energy -357.1956 eV
Solvation -42.7313 eV
Total Bonding Energy -441.6562 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082144
Orthogonalized Fragments: 0.00038207906536
SCF: 0.00020654689703

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
-2.00895011 -1.20714691 2.34787574 3.31746962

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.58602497 6.69976822 2.66057446 10.81339681 6.93827268 2.77262816

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.848278 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.699 40.918 225.240 314.857
Internal Energy (kcal.mol-1): 0.889 0.889 125.352 127.129
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.240 222.201
G (kJ.mol-1 // kcal.mol-1) -42471.7 // -10151

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.058290 -2.623262 2.528121
Mo -0.029435 2.639105 2.461247
Mo 2.704353 2.503149 -0.140935
Mo -2.618906 2.440991 0.083864
Mo -2.684093 -2.492580 -0.128718
Mo -2.458418 -0.263411 -2.759782
Mo -2.485034 0.163073 2.674215
Mo 2.515064 -0.170965 2.604425
As -0.084071 -0.077618 -0.075567
W 0.128401 2.539641 -2.470363
W 2.434314 -2.604006 0.009462
W 2.444609 -0.028588 -2.674692
O 0.914566 -1.064153 0.908871
O -1.073784 -1.030346 -1.062848
O 0.967822 0.892254 -1.033577
O -0.963047 0.961780 0.964985
O -2.966598 -1.148018 1.149959
O 2.944008 -1.152210 -1.161133
O -3.033004 1.140488 -1.090354
O 2.996899 1.220711 1.204521
O 1.322271 -1.170690 -3.370279
O 1.093260 1.163796 2.969812
O -1.132085 1.137836 -2.985576
O -1.151032 -1.163621 3.060220
O -1.139564 2.994600 -1.097751
O -1.190925 -3.049923 1.228158
O 1.179219 3.117692 1.155770
O 1.195522 -3.289308 -1.051868
O 3.381289 -1.433081 1.554844
O -3.469419 -1.581949 -1.602850
O 3.481994 1.560973 -1.491356
O -3.444918 1.466782 1.586481
O 1.455305 -1.478731 3.472583
O 1.536145 1.564085 -3.401361
O -1.522879 1.519137 3.488588
O -1.806008 -1.449222 -3.856089
O -1.597163 -3.677817 -1.241206
O -1.544132 3.376386 1.568116
O 1.566553 -3.409757 1.626480
O 1.514141 3.414689 -1.456666
O -0.230196 -3.788932 3.779980
O 3.845599 -0.146955 -3.725650
O -0.207571 3.764734 -3.664249
O 0.244228 3.796540 3.730719
O 3.795868 -3.696361 -0.158426
O 3.858857 3.751299 0.213298
O -3.807175 3.685644 -0.187601
O -3.950044 -3.615773 0.252449
O -3.827330 0.363510 -3.648031
O -3.712488 -0.223736 3.838881
O 3.685719 0.214413 3.827126
H -0.626473 -3.441595 -1.211950

Total CPs

Type CP Number
3,-3 52
3,+1 39
3,-1 78
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.058290 -2.623262 2.528121 0.1240649E+06
2 -0.029435 2.639105 2.461247 0.1240649E+06
3 2.704353 2.503149 -0.140935 0.1240649E+06
4 -2.618906 2.440991 0.083864 0.1240649E+06
5 -2.684093 -2.492580 -0.128718 0.1240649E+06
6 -2.458418 -0.263411 -2.759782 0.1240648E+06
7 -2.485034 0.163073 2.674215 0.1240649E+06
8 2.515064 -0.170965 2.604425 0.1240650E+06
9 -0.084071 -0.077618 -0.075567 0.4276087E+05
10 0.128401 2.539641 -2.470363 0.4361414E+07
11 2.434314 -2.604006 0.009462 0.4361414E+07
12 2.444609 -0.028588 -2.674692 0.4361415E+07
13 0.914566 -1.064153 0.908871 0.3190215E+03
14 -1.073784 -1.030346 -1.062848 0.3190942E+03
15 0.967822 0.892254 -1.033577 0.3190207E+03
16 -0.963047 0.961780 0.964985 0.3190430E+03
17 -2.966598 -1.148018 1.149959 0.3190406E+03
18 2.944008 -1.152210 -1.161133 0.3188102E+03
19 -3.033004 1.140488 -1.090354 0.3191952E+03
20 2.996899 1.220711 1.204521 0.3190016E+03
21 1.322271 -1.170690 -3.370279 0.3193393E+03
22 1.093260 1.163796 2.969812 0.3190059E+03
23 -1.132085 1.137836 -2.985576 0.3188937E+03
24 -1.151032 -1.163621 3.060220 0.3190014E+03
25 -1.139564 2.994600 -1.097751 0.3189233E+03
26 -1.190925 -3.049923 1.228158 0.3190731E+03
27 1.179219 3.117692 1.155770 0.3190739E+03
28 1.195522 -3.289308 -1.051868 0.3192383E+03
29 3.381289 -1.433081 1.554844 0.3191196E+03
30 -3.469419 -1.581949 -1.602850 0.3190532E+03
31 3.481994 1.560973 -1.491356 0.3191712E+03
32 -3.444918 1.466782 1.586481 0.3190652E+03
33 1.455305 -1.478731 3.472583 0.3190848E+03
34 1.536145 1.564085 -3.401361 0.3189288E+03
35 -1.522879 1.519137 3.488588 0.3191414E+03
36 -1.806008 -1.449222 -3.856089 0.3194338E+03
37 -1.597163 -3.677817 -1.241206 0.3187995E+03
38 -1.544132 3.376386 1.568116 0.3190925E+03
39 1.566553 -3.409757 1.626480 0.3190175E+03
40 1.514141 3.414689 -1.456666 0.3189936E+03
41 -0.230196 -3.788932 3.779980 0.3194320E+03
42 3.845599 -0.146955 -3.725650 0.3192456E+03
43 -0.207571 3.764734 -3.664249 0.3193047E+03
44 0.244228 3.796540 3.730719 0.3194058E+03
45 3.795868 -3.696361 -0.158426 0.3192567E+03
46 3.858857 3.751299 0.213298 0.3194149E+03
47 -3.807175 3.685644 -0.187601 0.3194011E+03
48 -3.950044 -3.615773 0.252449 0.3194363E+03
49 -3.827330 0.363510 -3.648031 0.3193885E+03
50 -3.712488 -0.223736 3.838881 0.3194277E+03
51 3.685719 0.214413 3.827126 0.3194195E+03
52 -0.626473 -3.441595 -1.211950 0.4386893E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 1.457946 -2.076663 -2.063600 0.6037990E-02 0.2588407E-01 0.8441392E-03 0.5330091E+00 -0.4940145E+01 0.4888863E-02 -0.3306710E-02 0.1582154E-02
54 -0.577627 0.481350 -1.680278 0.9756836E-02 0.3798392E-01 0.1224190E-02 0.8082178E+00 -0.1521519E+01 0.7609790E-02 -0.5723600E-02 0.1886190E-02
56 -1.706467 0.499480 -0.555651 0.9382308E-02 0.3534997E-01 0.1120285E-02 0.8135926E+00 -0.1603160E+01 0.7090014E-02 -0.5342537E-02 0.1747478E-02
57 1.595546 -0.587044 -0.561500 0.9433511E-02 0.3810930E-01 0.1127065E-02 0.7615606E+00 -0.1415628E+01 0.7560823E-02 -0.5594320E-02 0.1966503E-02
58 -2.892816 -0.292892 -0.307741 0.5529504E-02 0.2295213E-01 0.4564510E-03 0.5191193E+00 -0.1457062E+01 0.4321808E-02 -0.2905585E-02 0.1416223E-02
59 -2.914321 0.191168 0.241967 0.5822893E-02 0.2446188E-01 0.6376254E-03 0.5309105E+00 -0.2262444E+01 0.4618108E-02 -0.3120746E-02 0.1497362E-02
64 -1.670561 -0.536624 0.538883 0.9628632E-02 0.3637124E-01 0.1206015E-02 0.8256500E+00 -0.1631326E+01 0.7313120E-02 -0.5533430E-02 0.1779690E-02
66 0.300917 -1.943483 -0.735980 0.6079552E-02 0.2360273E-01 0.6000867E-03 0.5912486E+00 -0.2144967E+01 0.4515250E-02 -0.3129818E-02 0.1385433E-02
74 -1.762615 1.704727 -1.717190 0.1117483E-01 0.5422260E-01 0.1999778E-02 0.7098521E+00 -0.1283607E+01 0.1064085E-01 -0.7726052E-02 0.2914799E-02
77 -0.183898 2.969932 0.226653 0.5595724E-02 0.2312546E-01 0.5892174E-03 0.5255531E+00 -0.2469889E+01 0.4360646E-02 -0.2939927E-02 0.1420719E-02
78 -2.179620 1.157554 1.301341 0.2599531E-01 0.1036253E+00 0.1569883E-01 0.1516954E+01 -0.8154689E+01 0.2382066E-01 -0.2173500E-01 0.2085658E-02
79 -1.753834 -1.758345 1.795090 0.1181458E-01 0.5803769E-01 0.2260394E-02 0.7276686E+00 -0.1261318E+01 0.1143262E-01 -0.8355825E-02 0.3076799E-02
80 -2.247410 -1.177178 -1.438547 0.2931884E-01 0.1214004E+00 0.2095582E-01 0.1582356E+01 -0.5353146E+01 0.2823752E-01 -0.2612493E-01 0.2112588E-02
86 -0.556257 -0.573516 1.671905 0.8013643E-02 0.3123539E-01 0.7686280E-03 0.7079723E+00 -0.1429822E+01 0.6127306E-02 -0.4445765E-02 0.1681541E-02
87 0.189894 2.999444 -0.132183 0.5608696E-02 0.2302317E-01 0.5993299E-03 0.5299293E+00 -0.2638022E+01 0.4345555E-02 -0.2935318E-02 0.1410237E-02
88 -0.207177 0.180642 2.947578 0.5631817E-02 0.2325453E-01 0.6101085E-03 0.5282666E+00 -0.2798231E+01 0.4387612E-02 -0.2961593E-02 0.1426019E-02
92 -2.032292 2.001220 2.071056 0.1181440E-01 0.5453031E-01 0.1719227E-02 0.7744521E+00 -0.1135814E+01 0.1084801E-01 -0.8063451E-02 0.2784563E-02
93 0.537500 0.428306 1.641321 0.7977321E-02 0.3142979E-01 0.7771376E-03 0.6982861E+00 -0.1430290E+01 0.6152756E-02 -0.4448065E-02 0.1704691E-02
95 -0.670786 -1.722746 0.479961 0.8312235E-02 0.3154426E-01 0.8284996E-03 0.7451137E+00 -0.1495722E+01 0.6236712E-02 -0.4587359E-02 0.1649352E-02
96 -0.269576 -0.498082 -3.213351 0.3406066E-02 0.1359858E-01 0.1580836E-03 0.3907283E+00 -0.1502737E+01 0.2487819E-02 -0.1575994E-02 0.9118253E-03
99 1.333934 1.071392 -2.209149 0.3021058E-01 0.1212783E+00 0.2090267E-01 0.1665055E+01 -0.5086860E+01 0.2862702E-01 -0.2693445E-01 0.1692568E-02
101 0.057248 -3.092625 0.144634 0.5307020E-02 0.2094779E-01 0.5394256E-03 0.5311611E+00 -0.4415398E+01 0.3954908E-02 -0.2672870E-02 0.1282039E-02
102 -1.043210 1.413855 2.196115 0.2318423E-01 0.8891550E-01 0.9674179E-02 0.1460910E+01 -0.2581096E+01 0.2023165E-01 -0.1823442E-01 0.1997227E-02
105 -0.529478 1.617321 -0.560130 0.9056499E-02 0.3479043E-01 0.9714831E-03 0.7793883E+00 -0.1451513E+01 0.6928208E-02 -0.5158807E-02 0.1769400E-02
106 -1.372589 2.148754 1.105663 0.2698573E-01 0.1086383E+00 0.1651830E-01 0.1539998E+01 -0.4862243E+01 0.2507734E-01 -0.2299510E-01 0.2082243E-02
111 -0.310152 -1.014224 -2.751468 0.3274797E-02 0.1316455E-01 0.1241425E-03 0.3780198E+00 -0.1276064E+01 0.2401444E-02 -0.1511751E-02 0.8896932E-03
117 0.158341 -0.185245 2.970109 0.5576959E-02 0.2315942E-01 0.5792567E-03 0.5218526E+00 -0.2265855E+01 0.4363479E-02 -0.2937102E-02 0.1426377E-02
120 0.580857 1.714564 0.455413 0.6606272E-02 0.2539292E-01 0.4968649E-03 0.6311918E+00 -0.1406531E+01 0.4899978E-02 -0.3451726E-02 0.1448251E-02
122 -0.024642 -2.244174 -1.012611 0.6344484E-02 0.2452853E-01 0.8300635E-03 0.6108512E+00 -0.1736648E+02 0.4712391E-02 -0.3292651E-02 0.1419741E-02
124 1.666216 0.484438 0.538967 0.6810190E-02 0.2640355E-01 0.5505993E-03 0.6385813E+00 -0.1432722E+01 0.5103126E-02 -0.3605364E-02 0.1497762E-02
129 1.182320 -1.249679 2.163031 0.2380439E-01 0.9384090E-01 0.1285960E-01 0.1446492E+01 -0.8627131E+01 0.2129599E-01 -0.1913175E-01 0.2164237E-02
132 2.129972 -1.270721 1.183143 0.2640080E-01 0.1085681E+00 0.1773441E-01 0.1485728E+01 -0.2282675E+02 0.2481563E-01 -0.2248924E-01 0.2326398E-02
136 1.739523 1.822980 1.751561 0.1190959E-01 0.5823507E-01 0.2294522E-02 0.7349483E+00 -0.1274260E+01 0.1148917E-01 -0.8419570E-02 0.3069599E-02
138 1.082181 -2.220064 1.351676 0.2891577E-01 0.1175848E+00 0.1943896E-01 0.1596443E+01 -0.5119960E+01 0.2741902E-01 -0.2544184E-01 0.1977175E-02
143 1.485802 2.093020 -0.998959 0.2425126E-01 0.9315648E-01 0.1014613E-01 0.1502994E+01 -0.2288519E+01 0.2135998E-01 -0.1943085E-01 0.1929138E-02
144 2.214651 1.064208 -1.397871 0.2305628E-01 0.8900771E-01 0.1060704E-01 0.1445998E+01 -0.3626489E+01 0.2019732E-01 -0.1814272E-01 0.2054603E-02
145 2.059507 1.991112 -1.984802 0.1163157E-01 0.5403853E-01 0.1633186E-02 0.7614481E+00 -0.1097919E+01 0.1072090E-01 -0.7932172E-02 0.2788730E-02
148 2.002369 -2.001082 2.067108 0.1191196E-01 0.5548207E-01 0.1785932E-02 0.7716718E+00 -0.1135509E+01 0.1103093E-01 -0.8191334E-02 0.2839591E-02
155 2.906955 -0.075450 0.131793 0.4640956E-02 0.1872660E-01 0.4089706E-03 0.4751527E+00 -0.3564757E+01 0.3491850E-02 -0.2302050E-02 0.1189800E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.359877 -3.092871 0.073569 0.2284049E+00 0.8442218E+00 0.2811240E+01 0.6966249E+01 0.4212820E-02 0.3857477E+00 -0.5604400E+00 -0.1746923E+00
60 -3.141047 -0.043106 3.295743 0.2282006E+00 0.8284343E+00 0.2764949E+01 0.7088422E+01 0.9926987E-03 0.3827512E+00 -0.5583939E+00 -0.1756427E+00
61 -3.190896 0.071492 -3.231846 0.2211506E+00 0.8180191E+00 0.2622557E+01 0.6812866E+01 0.2073227E-01 0.3685471E+00 -0.5325895E+00 -0.1640423E+00
63 -3.078546 -2.002126 -0.911773 0.1496400E+00 0.5689863E+00 0.1146981E+01 0.5108079E+01 0.8046218E-01 0.2159322E+00 -0.2896178E+00 -0.7368560E-01
65 -2.974181 0.847928 2.084766 0.1327127E+00 0.5152002E+00 0.8943309E+00 0.4618398E+01 0.5518737E-01 0.1850083E+00 -0.2412166E+00 -0.5620829E-01
67 -1.778060 -0.541918 2.855943 0.1384741E+00 0.5750120E+00 0.1043514E+01 0.4441714E+01 0.2726904E-01 0.2022536E+00 -0.2607542E+00 -0.5850061E-01
68 -3.032923 1.919334 0.878761 0.1259731E+00 0.4814197E+00 0.7914392E+00 0.4531260E+01 0.4321127E-01 0.1711299E+00 -0.2219048E+00 -0.5077493E-01
69 -2.917854 0.025605 0.056059 0.5887183E-02 0.2367548E-01 0.8106406E-03 0.5586763E+00 0.1342448E+01 0.4497036E-02 -0.3075201E-02 0.1421835E-02
70 -2.719811 -0.523644 1.871596 0.9679423E-01 0.3973368E+00 0.4717550E+00 0.3538915E+01 0.7726137E-02 0.1248120E+00 -0.1502898E+00 -0.2547781E-01
71 -1.695709 0.548623 1.783077 0.4183324E-01 0.1720242E+00 0.6998729E-01 0.2019418E+01 0.1148986E-01 0.4314522E-01 -0.4328440E-01 -0.1391798E-03
72 -0.000187 -2.221779 -1.005549 0.6344654E-02 0.2449827E-01 0.8546900E-03 0.6116331E+00 0.1651089E+02 0.4707376E-02 -0.3290185E-02 0.1417191E-02
73 -2.744784 0.467580 -1.881615 0.6092588E-01 0.2565206E+00 0.1751736E+00 0.2534121E+01 0.9500229E-02 0.6983903E-01 -0.7554790E-01 -0.5708873E-02
81 -1.756707 0.474717 -2.861026 0.1304352E+00 0.5389957E+00 0.9175365E+00 0.4288964E+01 0.1466066E-01 0.1861548E+00 -0.2375607E+00 -0.5140590E-01
82 -2.971549 -0.952224 -2.137077 0.1106314E+00 0.4167763E+00 0.5911442E+00 0.4215418E+01 0.3576017E-01 0.1426663E+00 -0.1811386E+00 -0.3847224E-01
83 -0.241483 -1.280920 -3.572146 0.5075060E-02 0.2020026E-01 0.7520532E-03 0.5112792E+00 0.1626402E+00 0.3797043E-02 -0.2544020E-02 0.1253023E-02
84 -2.109149 -0.898001 -3.343648 0.2243896E+00 0.8481457E+00 0.2743666E+01 0.6732051E+01 0.1403393E-01 0.3792643E+00 -0.5464921E+00 -0.1672278E+00
85 -1.734538 -0.626743 -1.869120 0.5277020E-01 0.2154311E+00 0.1216860E+00 0.2374757E+01 0.1193281E-01 0.5722172E-01 -0.6058565E-01 -0.3363933E-02
90 -1.842290 -1.725753 -0.579153 0.4793996E-01 0.1952970E+00 0.9549043E-01 0.2232271E+01 0.1461632E-01 0.5071434E-01 -0.5260441E-01 -0.1890076E-02
91 -1.834951 2.717184 -0.536846 0.1220709E+00 0.5009313E+00 0.7879648E+00 0.4132267E+01 0.6448833E-02 0.1697378E+00 -0.2142428E+00 -0.4450497E-01
94 -2.041157 2.914005 0.861364 0.1023946E+00 0.4038704E+00 0.5124854E+00 0.3823837E+01 0.2466271E-01 0.1316590E+00 -0.1623504E+00 -0.3069141E-01
98 -0.001889 -3.396799 -1.148714 0.3104805E-01 0.9811756E-01 0.4091906E-01 0.2154056E+01 0.8859332E-02 0.2515921E-01 -0.2578902E-01 -0.6298173E-03
100 -0.843265 -3.492195 -1.217041 0.3171024E+00 -0.1642959E+01 0.5637302E+01 -0.6184704E+01 0.3828218E-02 0.1495575E+00 -0.7098548E+00 -0.5602973E+00
103 -1.757711 1.670317 0.514478 0.4575062E-01 0.1870555E+00 0.8587419E-01 0.2155944E+01 0.1306745E-01 0.4797931E-01 -0.4919474E-01 -0.1215426E-02
107 -0.809111 2.041431 2.979757 0.8496723E-01 0.3324087E+00 0.3361433E+00 0.3404290E+01 0.1878418E-01 0.1025521E+00 -0.1220020E+00 -0.1944992E-01
108 -0.575961 -1.847590 2.792816 0.1235094E+00 0.5070504E+00 0.8079810E+00 0.4162893E+01 0.4820901E-02 0.1724582E+00 -0.2181539E+00 -0.4569564E-01
110 0.475782 -1.811414 1.686011 0.4373873E-01 0.1804207E+00 0.7785178E-01 0.2073816E+01 0.2243417E-01 0.4566010E-01 -0.4621502E-01 -0.5549163E-03
113 -0.549607 2.762926 -1.736073 0.1464271E+00 0.6103195E+00 0.1193674E+01 0.4592952E+01 0.1287776E-01 0.2185186E+00 -0.2844573E+00 -0.6593872E-01
114 -0.833767 3.008731 1.979610 0.1487637E+00 0.5690073E+00 0.1133982E+01 0.5058135E+01 0.5536466E-01 0.2147560E+00 -0.2872602E+00 -0.7250421E-01
115 0.012819 2.986249 0.038882 0.5659398E-02 0.2260098E-01 0.7308065E-03 0.5479862E+00 0.2453204E+01 0.4282873E-02 -0.2915501E-02 0.1367373E-02
116 -0.488020 1.767252 1.681268 0.4054955E-01 0.1662145E+00 0.6487126E-01 0.1984211E+01 0.6393556E-01 0.4144426E-01 -0.4133491E-01 0.1093513E-03
118 -0.566774 -0.533775 -0.551920 0.1888431E+00 0.5086261E+00 0.1365160E+01 0.8421375E+01 0.2465467E-01 0.2632432E+00 -0.3993298E+00 -0.1360866E+00
119 -0.508180 0.422602 0.425449 0.1800504E+00 0.4702155E+00 0.1207652E+01 0.8413428E+01 0.4236774E-02 0.2432078E+00 -0.3688617E+00 -0.1256539E+00
121 -0.541445 1.790088 -2.729334 0.1344276E+00 0.5688674E+00 0.1007070E+01 0.4273166E+01 0.9514393E-02 0.1960973E+00 -0.2499777E+00 -0.5388042E-01
125 -0.052021 3.201359 -3.115630 0.2399484E+00 0.8919482E+00 0.3138671E+01 0.7158191E+01 0.1540926E-02 0.4146887E+00 -0.6063903E+00 -0.1917016E+00
126 0.115344 3.256806 3.139964 0.2261172E+00 0.8158347E+00 0.2696176E+01 0.7088709E+01 0.1816287E-02 0.3769397E+00 -0.5499207E+00 -0.1729810E+00
127 0.395745 -0.554035 0.396875 0.1795172E+00 0.4721583E+00 0.1213065E+01 0.8337500E+01 0.8551186E-02 0.2427189E+00 -0.3673982E+00 -0.1246793E+00
128 0.420547 0.388506 -0.537804 0.1765955E+00 0.4582918E+00 0.1153966E+01 0.8358031E+01 0.5494733E-02 0.2359827E+00 -0.3573924E+00 -0.1214097E+00
130 -0.057054 0.028587 2.949949 0.5665447E-02 0.2273510E-01 0.7317416E-03 0.5457242E+00 0.2455789E+01 0.4306146E-02 -0.2928516E-02 0.1377630E-02
131 0.855813 -3.018650 2.039103 0.1410741E+00 0.5492911E+00 0.1021993E+01 0.4796113E+01 0.7337412E-01 0.2013178E+00 -0.2653128E+00 -0.6399500E-01
133 0.534886 1.677227 -1.716828 0.5378327E-01 0.2160577E+00 0.1199122E+00 0.2444118E+01 0.1350365E-01 0.5801254E-01 -0.6201068E-01 -0.3998130E-02
134 0.875319 2.007043 -2.948959 0.1407468E+00 0.5555025E+00 0.1041794E+01 0.4724159E+01 0.5425515E-01 0.2019288E+00 -0.2649820E+00 -0.6305321E-01
135 0.562388 1.853435 2.713354 0.1388411E+00 0.5704647E+00 0.1040326E+01 0.4496910E+01 0.9474531E-02 0.2019662E+00 -0.2613161E+00 -0.5934997E-01
137 1.391705 -2.124128 -2.110473 0.6042873E-02 0.2519531E-01 0.9198352E-03 0.5483181E+00 0.3558015E+01 0.4774846E-02 -0.3250863E-02 0.1523983E-02
139 0.791875 -2.009649 3.004251 0.1068504E+00 0.4153393E+00 0.5552561E+00 0.3991815E+01 0.2644668E-01 0.1383048E+00 -0.1727748E+00 -0.3446996E-01
141 0.868286 2.987130 -1.920755 0.1490171E+00 0.5827294E+00 0.1173158E+01 0.4953053E+01 0.5149309E-01 0.2173836E+00 -0.2890849E+00 -0.7170127E-01
142 0.615556 2.875298 1.765983 0.1696550E+00 0.6921960E+00 0.1598899E+01 0.5176012E+01 0.3529840E-01 0.2646499E+00 -0.3562509E+00 -0.9160095E-01
146 1.761200 -2.971650 -0.558537 0.2231587E+00 0.8669482E+00 0.2779713E+01 0.6525940E+01 0.2105534E-01 0.3802269E+00 -0.5437167E+00 -0.1634898E+00
149 1.639199 -1.796449 0.449273 0.5337970E-01 0.2118817E+00 0.1175572E+00 0.2461198E+01 0.1483167E-01 0.5704208E-01 -0.6111372E-01 -0.4071644E-02
150 1.687113 -0.611425 1.723857 0.3523986E-01 0.1449921E+00 0.4599571E-01 0.1800221E+01 0.6077234E-01 0.3504109E-01 -0.3383416E-01 0.1206932E-02
151 1.942322 -0.862875 3.046162 0.1522576E+00 0.5913895E+00 0.1211469E+01 0.5058686E+01 0.6176587E-01 0.2232172E+00 -0.2985869E+00 -0.7536978E-01
152 1.837681 -0.645589 -3.050941 0.2385262E+00 0.9054597E+00 0.3153917E+01 0.6981855E+01 0.1164069E-01 0.4143178E+00 -0.6022707E+00 -0.1879529E+00
153 1.967614 -3.011300 0.867884 0.1232491E+00 0.4730519E+00 0.7680850E+00 0.4446421E+01 0.2569353E-01 0.1664831E+00 -0.2147033E+00 -0.4822016E-01
154 1.804164 1.671757 -0.584653 0.3254638E-01 0.1328378E+00 0.3783350E-01 0.1721060E+01 0.2302949E-01 0.3166554E-01 -0.3012163E-01 0.1543905E-02
156 2.063358 2.964471 -0.829947 0.1188274E+00 0.4582122E+00 0.6979946E+00 0.4319243E+01 0.2612150E-01 0.1588324E+00 -0.2031118E+00 -0.4427939E-01
157 1.899981 2.809991 0.537882 0.9037921E-01 0.3743782E+00 0.4100534E+00 0.3350298E+01 0.1003876E-01 0.1146580E+00 -0.1357214E+00 -0.2106343E-01
158 2.694920 -0.626237 -1.867399 0.1365096E+00 0.5602467E+00 0.1020185E+01 0.4451497E+01 0.6155981E-02 0.1972885E+00 -0.2545153E+00 -0.5722680E-01
159 1.954984 0.818353 -3.040869 0.1333298E+00 0.5102982E+00 0.9094580E+00 0.4698954E+01 0.3050637E-01 0.1849609E+00 -0.2423472E+00 -0.5738630E-01
160 2.750682 0.559384 1.864745 0.1046903E+00 0.4375553E+00 0.5719733E+00 0.3662331E+01 0.1040013E-01 0.1396956E+00 -0.1700023E+00 -0.3030674E-01
161 1.762264 0.533555 2.776670 0.1185262E+00 0.4901832E+00 0.7385220E+00 0.4020490E+01 0.1563164E-01 0.1638129E+00 -0.2050800E+00 -0.4126709E-01
162 2.972895 0.804439 -2.042935 0.6905501E-01 0.2749510E+00 0.2150098E+00 0.2913063E+01 0.1054257E-02 0.7919807E-01 -0.8965839E-01 -0.1046032E-01
163 2.915739 -1.978783 0.821180 0.8416264E-01 0.3325464E+00 0.3332308E+00 0.3349344E+01 0.4617952E-02 0.1018333E+00 -0.1205299E+00 -0.1869665E-01
164 2.689662 -1.829057 -0.615452 0.1422570E+00 0.5885124E+00 0.1121578E+01 0.4539208E+01 0.6824006E-02 0.2093929E+00 -0.2716577E+00 -0.6226480E-01
165 2.958672 -0.840188 2.034955 0.1682601E+00 0.6463817E+00 0.1488472E+01 0.5467131E+01 0.5991271E-01 0.2549742E+00 -0.3483529E+00 -0.9337874E-01
166 3.201765 -0.091595 -3.242410 0.2327389E+00 0.8556445E+00 0.2915386E+01 0.7091990E+01 0.1896922E-01 0.3954500E+00 -0.5769889E+00 -0.1815389E+00
167 3.140544 0.034583 3.257617 0.2282208E+00 0.8169073E+00 0.2734980E+01 0.7189507E+01 0.5368192E-02 0.3808663E+00 -0.5575057E+00 -0.1766394E+00
168 3.169698 -3.194052 -0.079902 0.2336157E+00 0.8684151E+00 0.2962809E+01 0.7031627E+01 0.1504764E-01 0.3991680E+00 -0.5812322E+00 -0.1820642E+00
169 2.839458 1.821478 0.572890 0.1527115E+00 0.6299381E+00 0.1280349E+01 0.4772745E+01 0.2920537E-01 0.2302619E+00 -0.3030393E+00 -0.7277739E-01
170 3.102528 1.994452 -0.861338 0.1835470E+00 0.7019919E+00 0.1795350E+01 0.5819155E+01 0.5779904E-01 0.2872070E+00 -0.3989160E+00 -0.1117090E+00
171 -2.824178 1.744172 -0.541308 0.1899997E+00 0.7673447E+00 0.2016601E+01 0.5639113E+01 0.2616683E-01 0.3081885E+00 -0.4245407E+00 -0.1163523E+00
172 -2.812090 -1.780427 0.553601 0.1548246E+00 0.6378024E+00 0.1310819E+01 0.4823106E+01 0.3138583E-01 0.2344749E+00 -0.3094993E+00 -0.7502433E-01
174 -1.964588 0.884281 3.089243 0.1698690E+00 0.6531917E+00 0.1521589E+01 0.5496626E+01 0.7595910E-01 0.2584632E+00 -0.3536285E+00 -0.9516529E-01
175 -0.609923 -2.827276 1.836681 0.1648458E+00 0.6799978E+00 0.1510070E+01 0.5022293E+01 0.4605172E-01 0.2556308E+00 -0.3412622E+00 -0.8563137E-01
176 -0.094662 -3.245705 3.196995 0.2288037E+00 0.8307659E+00 0.2780572E+01 0.7099693E+01 0.3442718E-02 0.3842186E+00 -0.5607457E+00 -0.1765271E+00
177 1.671338 0.421865 -1.819340 0.4748954E-01 0.1856578E+00 0.8752934E-01 0.2311515E+01 0.3404000E-01 0.4882425E-01 -0.5123404E-01 -0.2409796E-02
178 3.321128 3.170300 0.047888 0.2279137E+00 0.8121786E+00 0.2716703E+01 0.7215152E+01 0.1478936E-02 0.3795295E+00 -0.5560143E+00 -0.1764848E+00
179 -3.253204 3.105844 -0.059726 0.2246106E+00 0.8204911E+00 0.2679215E+01 0.6970381E+01 0.9501268E-02 0.3750458E+00 -0.5449689E+00 -0.1699231E+00
180 -2.084306 -3.100660 -0.703159 0.1341201E+00 0.4898376E+00 0.8806972E+00 0.4943688E+01 0.1228945E+00 0.1825398E+00 -0.2426202E+00 -0.6008038E-01
181 -1.897993 -2.767602 0.579034 0.9085359E-01 0.3670283E+00 0.4035512E+00 0.3447337E+01 0.1221195E-01 0.1138910E+00 -0.1360249E+00 -0.2213390E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.108299 -1.149596 1.165176 0.5125499E-02 0.1987091E-01 0.1453763E-03 0.5283913E+00 -0.3066249E+00 0.3749302E-02 -0.2530877E-02 0.1218425E-02
75 -0.262548 -0.628907 -2.770121 0.3171405E-02 0.1268319E-01 0.9897570E-04 0.3719382E+00 -0.5526356E+00 0.2310422E-02 -0.1450046E-02 0.8603759E-03
76 -2.329679 -0.006033 0.006355 0.5048483E-02 0.2059441E-01 0.2096994E-03 0.4971246E+00 -0.4575443E+00 0.3858985E-02 -0.2569367E-02 0.1289618E-02
89 -1.174076 1.093270 -1.131505 0.5419498E-02 0.2096578E-01 0.1573757E-03 0.5495836E+00 -0.2492024E+00 0.3974400E-02 -0.2707353E-02 0.1267047E-02
97 0.108716 2.264213 -0.002850 0.4357166E-02 0.1767495E-01 0.1311497E-03 0.4531706E+00 -0.3045936E+00 0.3279566E-02 -0.2140393E-02 0.1139172E-02
104 2.322998 -0.002175 0.071929 0.4072216E-02 0.1679135E-01 0.1368848E-03 0.4261661E+00 -0.2493313E+00 0.3096721E-02 -0.1995605E-02 0.1101117E-02
109 0.022783 -0.075488 2.267989 0.4502575E-02 0.1839038E-01 0.1465368E-03 0.4600349E+00 -0.3663609E+00 0.3417572E-02 -0.2237550E-02 0.1180023E-02
112 1.099366 1.124166 1.011197 0.4227068E-02 0.1638677E-01 0.1027298E-03 0.4647134E+00 -0.3718630E+00 0.3048426E-02 -0.2000160E-02 0.1048266E-02
123 -0.136427 -2.412256 -0.151500 0.3974485E-02 0.1599434E-01 0.9917323E-04 0.4296503E+00 -0.3332148E+00 0.2952055E-02 -0.1905526E-02 0.1046529E-02
140 1.893230 -1.905643 1.956955 0.1183599E-01 0.5458609E-01 0.1311785E-02 0.7760186E+00 -0.7906976E+00 0.1086267E-01 -0.8078826E-02 0.2783848E-02
147 1.992292 1.912698 -1.913542 0.1160761E-01 0.5355764E-01 0.1329982E-02 0.7656489E+00 -0.8680448E+00 0.1063487E-01 -0.7880332E-02 0.2754539E-02
173 -1.917269 1.892982 1.959787 0.1172621E-01 0.5336622E-01 0.1235954E-02 0.7815246E+00 -0.7816808E+00 0.1063216E-01 -0.7922770E-02 0.2709393E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 110 1 13 2.405411 2.407019 31
2 108 1 24 1.968792 1.969365 26
3 175 1 26 1.852696 1.853437 23
4 139 1 33 2.038041 2.038789 27
5 131 1 39 1.925199 1.925970 26
6 176 1 41 1.734694 1.734710 22
7 127 2 13 1.714540 1.714552 22
8 118 2 14 1.691728 1.691791 24
9 128 2 15 1.721892 1.721909 24
10 119 2 16 1.713388 1.713399 24
11 133 3 15 2.341552 2.343221 30
12 121 3 23 1.954309 1.954703 27
13 113 3 25 1.923222 1.923781 27
14 134 3 34 1.949413 1.950058 28
15 141 3 40 1.927062 1.927676 28
16 125 3 43 1.743300 1.743310 24
17 116 4 16 2.433896 2.435741 32
18 135 4 22 1.922400 1.922995 27
19 142 4 27 1.842325 1.842795 24
20 107 4 35 2.130759 2.131455 29
21 114 4 38 1.906719 1.907445 27
22 126 4 44 1.739571 1.739587 25
23 149 5 13 2.343015 2.344600 28
24 164 5 18 1.933337 1.933761 25
25 146 5 28 1.769369 1.769445 24
26 163 5 29 2.157785 2.158421 27
27 153 5 39 2.004243 2.004836 25
28 168 5 45 1.753641 1.753658 23
29 154 6 15 2.531271 2.532683 29
30 169 6 20 1.881616 1.882191 25
31 157 6 27 2.094073 2.094643 27
32 170 6 31 1.821004 1.821403 25
33 156 6 40 1.994658 1.995502 26
34 178 6 46 1.736732 1.736755 25
35 103 7 16 2.388788 2.390413 30
36 171 7 19 1.800438 1.800829 23
37 91 7 25 1.972600 1.973077 26
38 68 7 32 1.972115 1.972875 26
39 94 7 38 2.057451 2.058198 29
40 179 7 47 1.742079 1.742105 23
41 90 8 14 2.367239 2.369430 29
42 172 8 17 1.876877 1.877645 26
43 181 8 26 2.093154 2.093702 25
44 63 8 30 1.902381 1.903084 26
45 180 8 37 1.955463 1.956997 24
46 55 8 48 1.734786 1.734818 23
47 85 9 14 2.320558 2.322945 30
48 73 9 19 2.255675 2.256118 28
49 81 9 23 1.942585 1.943084 27
50 82 9 30 2.024637 2.025358 25
51 84 9 36 1.741745 1.741773 24
52 61 9 49 1.748123 1.748161 24
53 71 10 16 2.424015 2.425711 29
54 70 10 17 2.067419 2.068039 28
55 67 10 24 1.920593 1.921342 27
56 65 10 32 1.950435 1.951209 29
57 174 10 35 1.851447 1.851960 23
58 60 10 50 1.735716 1.735739 24
59 150 11 13 2.496855 2.498341 29
60 160 11 20 2.031910 2.032457 25
61 161 11 22 1.984092 1.984917 25
62 165 11 29 1.856044 1.856630 23
63 151 11 33 1.893948 1.894547 25
64 167 11 51 1.736072 1.736095 23
65 177 12 15 2.392093 2.393817 27
66 158 12 18 1.950074 1.950455 25
67 152 12 21 1.745818 1.745831 24
68 162 12 31 2.236774 2.237257 28
69 159 12 34 1.972298 1.972899 25
70 166 12 42 1.755362 1.755386 23
71 72 14 28 3.201996 3.210570 35
72 69 17 19 3.203228 3.211164 35
73 137 21 28 3.143189 3.175891 35
74 83 21 36 3.178005 3.181067 35
75 130 22 24 3.234484 3.239289 35
76 115 25 27 3.235778 3.240651 35
77 98 28 52 1.835343 1.838066 27
78 100 37 52 0.999448 0.999576 23

Timing

Factor
Cpu 221068.83
System 427.59
Elapsed 222678.55


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