GENERAL INFO

Title: /VMo V01Mo09O31-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116157
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo9O31V
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: -2
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 0.32
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -257.3739 eV
Kinetic Energy 326.0460 eV
Coulomb (Steric+OrbInt) Energy -157.2818 eV
XC Energy -252.0974 eV
Solvation -5.5764 eV
Total Bonding Energy -346.2836 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000074034
Orthogonalized Fragments: 0.00033834749647
SCF: 0.00014985156908

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
-13.19735558 -8.93044005 -2.48282657 16.12722486

Quadrupole moment

XX YY ZZ XY XZ YZ
8.64770246 16.98376121 -12.53108025 -6.91259855 2.27798584 -1.73510391

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.072845 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.646 39.663 193.899 281.207
Internal Energy (kcal.mol-1): 0.889 0.889 101.274 103.052
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 172.184 178.145
G (kJ.mol-1 // kcal.mol-1) -33328.4 // -7965.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.426078 -2.409039 2.928242
Mo -0.385069 1.740470 -2.669989
Mo 0.057748 2.422227 2.688135
Mo 2.150621 -2.646450 -0.030192
Mo 2.539039 2.975179 -0.063480
Mo -2.491380 2.742909 0.378429
Mo -2.483466 0.031671 2.461781
Mo 2.839259 -0.099431 2.353071
Mo 2.785729 0.391093 -2.361021
O 3.501918 -3.703808 -0.239778
O 3.905053 3.822497 0.568257
O -3.643044 3.943169 -0.065892
O 0.986101 -1.019463 0.970545
O -0.775498 -0.617461 -1.237051
O 0.961892 1.388660 -0.964103
O -0.938918 0.991376 1.018520
O -2.932695 -0.985882 0.872571
O 2.599308 -1.072203 -1.248498
O 4.047321 0.309227 3.517560
O 2.969940 1.163037 1.067397
O 0.232971 3.536195 3.983661
O 1.201686 1.071466 3.079867
O -1.460531 0.895738 -3.725870
O -1.125892 -1.311945 2.878197
O -1.654474 2.322889 -1.281199
O -0.068738 3.235450 -3.457643
O 1.208705 3.138141 1.357070
O 0.950824 -3.274530 -1.103634
O 3.468201 -1.563922 1.508556
O 3.982944 -0.051465 -3.511477
O 3.501708 1.864445 -1.518210
O -3.460840 1.556987 1.400387
O 1.747032 -1.439914 3.659326
O 1.288046 0.741461 -3.389523
O -1.569822 1.430094 3.373476
O -3.768431 -0.349711 3.522118
O -1.410139 3.553969 1.583448
O 1.274390 -3.447738 1.623792
O 1.840021 4.097426 -1.186156
O 0.019462 -3.570547 4.126658
V 0.091662 0.106490 -0.065147
H -3.750123 -1.509450 1.024435

Total CPs

Type CP Number
3,-3 42
3,+1 21
3,-1 59
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.426078 -2.409039 2.928242 0.1240650E+06
2 -0.385069 1.740470 -2.669989 0.1240645E+06
3 0.057748 2.422227 2.688135 0.1240647E+06
4 2.150621 -2.646450 -0.030192 0.1240643E+06
5 2.539039 2.975179 -0.063480 0.1240645E+06
6 -2.491380 2.742909 0.378429 0.1240650E+06
7 -2.483466 0.031671 2.461781 0.1240647E+06
8 2.839259 -0.099431 2.353071 0.1240647E+06
9 2.785729 0.391093 -2.361021 0.1240651E+06
10 3.501918 -3.703808 -0.239778 0.3195163E+03
11 3.905053 3.822497 0.568257 0.3195045E+03
12 -3.643044 3.943169 -0.065892 0.3195223E+03
13 0.986101 -1.019463 0.970545 0.3190099E+03
14 -0.775498 -0.617461 -1.237051 0.3195140E+03
15 0.961892 1.388660 -0.964103 0.3190179E+03
16 -0.938918 0.991376 1.018520 0.3190405E+03
17 -2.932695 -0.985882 0.872571 0.3188973E+03
18 2.599308 -1.072203 -1.248498 0.3189331E+03
19 4.047321 0.309227 3.517560 0.3194909E+03
20 2.969940 1.163037 1.067397 0.3191160E+03
21 0.232971 3.536195 3.983661 0.3195534E+03
22 1.201686 1.071466 3.079867 0.3191385E+03
23 -1.460531 0.895738 -3.725870 0.3195187E+03
24 -1.125892 -1.311945 2.878197 0.3189394E+03
25 -1.654474 2.322889 -1.281199 0.3189208E+03
26 -0.068738 3.235450 -3.457643 0.3195496E+03
27 1.208705 3.138141 1.357070 0.3189844E+03
28 0.950824 -3.274530 -1.103634 0.3195386E+03
29 3.468201 -1.563922 1.508556 0.3192517E+03
30 3.982944 -0.051465 -3.511477 0.3195374E+03
31 3.501708 1.864445 -1.518210 0.3191134E+03
32 -3.460840 1.556987 1.400387 0.3191670E+03
33 1.747032 -1.439914 3.659326 0.3192460E+03
34 1.288046 0.741461 -3.389523 0.3191237E+03
35 -1.569822 1.430094 3.373476 0.3191588E+03
36 -3.768431 -0.349711 3.522118 0.3195949E+03
37 -1.410139 3.553969 1.583448 0.3192127E+03
38 1.274390 -3.447738 1.623792 0.3191127E+03
39 1.840021 4.097426 -1.186156 0.3195096E+03
40 0.019462 -3.570547 4.126658 0.3195460E+03
41 0.091662 0.106490 -0.065147 0.1070723E+05
42 -3.750123 -1.509450 1.024435 0.4576933E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 2.216669 -1.464250 1.059792 0.2624488E-01 0.9816131E-01 0.1256386E-01 0.1627098E+01 -0.3006110E+01 0.2301514E-01 -0.2148995E-01 0.1525188E-02
44 -1.662697 -0.468456 0.186803 0.6871436E-02 0.2763410E-01 0.7688135E-03 0.6193180E+00 -0.1859342E+01 0.5318779E-02 -0.3729033E-02 0.1589746E-02
47 -0.459082 -0.514328 1.646883 0.8234070E-02 0.3159805E-01 0.7505441E-03 0.7322238E+00 -0.1383271E+01 0.6230376E-02 -0.4561241E-02 0.1669135E-02
49 0.567167 0.443639 1.707883 0.7913655E-02 0.2888197E-01 0.6280682E-03 0.7498046E+00 -0.1385862E+01 0.5715989E-02 -0.4211484E-02 0.1504504E-02
50 0.861151 2.991153 -1.919397 0.5647384E-02 0.2095788E-01 0.4115194E-03 0.5888591E+00 -0.1679691E+01 0.4007198E-02 -0.2774927E-02 0.1232272E-02
51 0.504200 1.850750 0.610346 0.7764918E-02 0.2863774E-01 0.6166423E-03 0.7326602E+00 -0.1384334E+01 0.5647195E-02 -0.4134956E-02 0.1512239E-02
53 1.780970 1.762205 1.796891 0.1098610E-01 0.5231782E-01 0.1894283E-02 0.7151047E+00 -0.1300777E+01 0.1027850E-01 -0.7477546E-02 0.2800955E-02
55 -0.961105 1.430709 2.202362 0.3052927E-01 0.1182270E+00 0.1687818E-01 0.1738164E+01 -0.2383789E+01 0.2826690E-01 -0.2697707E-01 0.1289838E-02
58 1.397517 -0.297698 -0.645833 0.1074617E-01 0.3746481E-01 0.1308790E-02 0.9625266E+00 -0.1675203E+01 0.7746671E-02 -0.6127140E-02 0.1619531E-02
59 1.523485 -1.105846 2.256108 0.1995299E-01 0.6791534E-01 0.5285487E-02 0.1489333E+01 -0.2184961E+01 0.1553375E-01 -0.1408866E-01 0.1445089E-02
63 2.730748 0.343204 -0.309601 0.6097342E-02 0.2298583E-01 0.5714481E-03 0.6100807E+00 -0.2505454E+01 0.4415271E-02 -0.3084086E-02 0.1331185E-02
66 2.214942 1.737286 -1.103905 0.2456199E-01 0.9334680E-01 0.1207294E-01 0.1532097E+01 -0.4173124E+01 0.2151681E-01 -0.1969693E-01 0.1819885E-02
67 1.612929 0.566558 0.420009 0.8310684E-02 0.2844173E-01 0.6563139E-03 0.8261365E+00 -0.1467525E+01 0.5719319E-02 -0.4328207E-02 0.1391113E-02
71 -0.136466 0.069195 2.861397 0.4812399E-02 0.1969980E-01 0.4035819E-03 0.4798300E+00 -0.2125765E+01 0.3677156E-02 -0.2429363E-02 0.1247793E-02
72 -0.359026 0.663103 -1.685932 0.2090880E-01 0.6663009E-01 0.5935417E-02 0.1641187E+01 -0.3381436E+01 0.1566137E-01 -0.1466521E-01 0.9961564E-03
78 0.999074 -2.150000 1.540574 0.2970797E-01 0.1166481E+00 0.1754516E-01 0.1683413E+01 -0.3027108E+01 0.2762330E-01 -0.2608458E-01 0.1538720E-02
83 2.462973 -0.148376 0.130983 0.5826732E-02 0.2293437E-01 0.4345136E-03 0.5668934E+00 -0.1312070E+01 0.4364118E-02 -0.2994643E-02 0.1369475E-02
89 -0.698937 1.373277 -0.559221 0.1197804E-01 0.4456698E-01 0.1410925E-02 0.9695632E+00 -0.1281778E+01 0.9228267E-02 -0.7314790E-02 0.1913477E-02
91 1.436022 0.963227 -2.072341 0.2957881E-01 0.1155009E+00 0.1639118E-01 0.1687832E+01 -0.2601606E+01 0.2737289E-01 -0.2587057E-01 0.1502322E-02
97 -2.183566 1.195462 1.301144 0.2703509E-01 0.1035526E+00 0.1514499E-01 0.1620561E+01 -0.4831005E+01 0.2425099E-01 -0.2261382E-01 0.1637164E-02
98 -1.004675 2.237968 1.481612 0.2391945E-01 0.8767981E-01 0.9555433E-02 0.1560627E+01 -0.2615114E+01 0.2031478E-01 -0.1870960E-01 0.1605173E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.806545 -0.747051 -0.084497 0.7318176E-02 0.2964116E-01 0.1521003E-02 0.6412924E+00 0.4668500E+00 0.5732220E-02 -0.4054151E-02 0.1678069E-02
46 -0.391470 -1.825678 2.892092 0.1431998E+00 0.6060756E+00 0.1143678E+01 0.4456462E+01 0.2063898E-01 0.2135523E+00 -0.2755857E+00 -0.6203340E-01
48 0.671384 1.703663 2.878859 0.1827181E+00 0.7433846E+00 0.1871791E+01 0.5453836E+01 0.3154948E-01 0.2928265E+00 -0.3998069E+00 -0.1069804E+00
54 0.665979 2.787127 1.976605 0.1449438E+00 0.6113572E+00 0.1174324E+01 0.4508005E+01 0.8114854E-02 0.2167263E+00 -0.2806132E+00 -0.6388696E-01
56 0.875401 3.544650 -2.236293 0.6732455E-02 0.2625138E-01 0.1263838E-02 0.6301106E+00 0.3898141E+00 0.5064449E-02 -0.3566054E-02 0.1498395E-02
57 1.544143 -1.795128 0.478469 0.6727003E-01 0.2613376E+00 0.1963241E+00 0.2933914E+01 0.9586575E-02 0.7550384E-01 -0.8567329E-01 -0.1016945E-01
60 1.978008 0.510581 2.721307 0.8004369E-01 0.3310478E+00 0.3150738E+00 0.3094575E+01 0.2644428E-01 0.9786014E-01 -0.1129583E+00 -0.1509819E-01
61 1.985127 0.586255 -2.893232 0.1708351E+00 0.6279962E+00 0.1494891E+01 0.5771447E+01 0.5820256E-01 0.2556847E+00 -0.3543702E+00 -0.9868560E-01
62 1.837390 0.891688 -1.645121 0.3618102E-01 0.1438404E+00 0.4482081E-01 0.1896124E+01 0.9771296E-01 0.3533754E-01 -0.3471498E-01 0.6225648E-03
64 2.896245 0.575859 1.671051 0.1854092E+00 0.7454357E+00 0.1912180E+01 0.5572990E+01 0.1164198E-01 0.2973354E+00 -0.4083118E+00 -0.1109764E+00
65 3.485308 0.118504 2.976846 0.2339722E+00 0.8386314E+00 0.2882750E+01 0.7299880E+01 0.5000612E-02 0.3948514E+00 -0.5800450E+00 -0.1851936E+00
69 -1.689586 1.832686 0.701814 0.4217967E-01 0.1719492E+00 0.6924949E-01 0.2048259E+01 0.2101946E-01 0.4333306E-01 -0.4367882E-01 -0.3457565E-03
70 -2.041298 2.516285 -0.493057 0.1421305E+00 0.5952800E+00 0.1110015E+01 0.4480958E+01 0.2446340E-01 0.2103560E+00 -0.2718921E+00 -0.6153603E-01
73 -0.358941 -0.270735 -0.671948 0.2440295E+00 0.9594135E+00 0.4032078E+01 0.6844546E+01 0.1833100E-01 0.4335168E+00 -0.6271802E+00 -0.1936634E+00
74 -0.478241 0.610882 -1.795104 0.2100819E-01 0.7032298E-01 0.8632996E-02 0.1567342E+01 0.2010724E+01 0.1631300E-01 -0.1504526E-01 0.1267743E-02
76 0.149342 3.018809 3.381927 0.2396593E+00 0.8633138E+00 0.3056978E+01 0.7380769E+01 0.4731980E-02 0.4093823E+00 -0.6029361E+00 -0.1935538E+00
77 1.687007 -3.042257 0.844501 0.1073577E+00 0.4011483E+00 0.5523823E+00 0.4165782E+01 0.3169448E-01 0.1364871E+00 -0.1726871E+00 -0.3620000E-01
79 0.876054 -2.944064 2.225554 0.1616279E+00 0.6104919E+00 0.1354194E+01 0.5413279E+01 0.6223661E-01 0.2394471E+00 -0.3262713E+00 -0.8682414E-01
80 2.820444 -2.065391 0.771015 0.5736759E-01 0.2284658E+00 0.1417392E+00 0.2573770E+01 0.1797816E-01 0.6257839E-01 -0.6804033E-01 -0.5461946E-02
81 1.507847 -2.981258 -0.603616 0.2327691E+00 0.8756121E+00 0.2966518E+01 0.6931761E+01 0.2265328E-01 0.3988326E+00 -0.5787621E+00 -0.1799296E+00
82 1.879839 -0.568091 1.641954 0.3732548E-01 0.1460286E+00 0.4901965E-01 0.1967211E+01 0.8410051E-01 0.3630764E-01 -0.3610814E-01 0.1995033E-03
84 3.023026 2.375999 -0.821583 0.9796868E-01 0.3777694E+00 0.4638233E+00 0.3797797E+01 0.1724977E-01 0.1227404E+00 -0.1510384E+00 -0.2829804E-01
85 3.270733 3.427973 0.273769 0.2337121E+00 0.8486800E+00 0.2913201E+01 0.7200089E+01 0.1788205E-01 0.3960538E+00 -0.5799377E+00 -0.1838838E+00
86 -1.761815 -0.672829 2.670793 0.1253794E+00 0.5286018E+00 0.8617298E+00 0.4094444E+01 0.2613744E-01 0.1782807E+00 -0.2244110E+00 -0.4613029E-01
87 0.498210 1.215334 -3.019192 0.9652537E-01 0.3688315E+00 0.4421621E+00 0.3794789E+01 0.3491391E-01 0.1197902E+00 -0.1473724E+00 -0.2758228E-01
88 0.304955 1.551713 -1.779738 0.7429990E-01 0.2766873E+00 0.2303108E+00 0.3270426E+01 0.3611522E-01 0.8381810E-01 -0.9846438E-01 -0.1464628E-01
90 -0.442813 1.680637 1.820061 0.4422339E-01 0.1715808E+00 0.7320761E-01 0.2221081E+01 0.2999424E-01 0.4447576E-01 -0.4605632E-01 -0.1580553E-02
92 -0.215385 2.541594 -3.093214 0.2388575E+00 0.8447923E+00 0.3002028E+01 0.7500580E+01 0.1717456E-01 0.4048167E+00 -0.5984353E+00 -0.1936186E+00
93 1.131832 -1.889322 3.308043 0.1965618E+00 0.7157375E+00 0.2020237E+01 0.6397712E+01 0.5500782E-01 0.3100847E+00 -0.4412350E+00 -0.1311503E+00
94 0.708120 -1.694335 1.911548 0.3873343E-01 0.1544622E+00 0.5474362E-01 0.1978188E+01 0.7110505E-01 0.3847517E-01 -0.3833479E-01 0.1403820E-03
95 2.756085 2.024061 0.530169 0.7260529E-01 0.3144715E+00 0.2680593E+00 0.2768933E+01 0.9362742E-02 0.8869317E-01 -0.9876848E-01 -0.1007531E-01
96 -2.992768 2.105475 0.923939 0.1744062E+00 0.6489825E+00 0.1578607E+01 0.5780737E+01 0.6340326E-01 0.2644803E+00 -0.3667150E+00 -0.1022347E+00
99 -0.715817 2.988271 2.099055 0.7894586E-01 0.3100982E+00 0.2881507E+00 0.3228466E+01 0.1132897E-01 0.9339726E-01 -0.1092700E+00 -0.1587271E-01
100 -0.438371 0.557740 0.486213 0.1791267E+00 0.7397196E+00 0.2186100E+01 0.5302492E+01 0.1551027E-01 0.2867182E+00 -0.3885064E+00 -0.1017883E+00
101 1.835283 3.042741 0.683834 0.1265518E+00 0.5203986E+00 0.8627470E+00 0.4224003E+01 0.1543695E-01 0.1783233E+00 -0.2265470E+00 -0.4822366E-01
102 2.163542 3.572294 -0.665290 0.2291380E+00 0.8636825E+00 0.2865734E+01 0.6845747E+01 0.2699425E-01 0.3903034E+00 -0.5646862E+00 -0.1743828E+00
103 3.151090 1.174663 -1.905608 0.1730988E+00 0.6475432E+00 0.1557676E+01 0.5721386E+01 0.5899607E-01 0.2622924E+00 -0.3626990E+00 -0.1004066E+00
104 -1.911439 3.164256 1.021462 0.1882471E+00 0.6933557E+00 0.1855605E+01 0.6145223E+01 0.5167697E-01 0.2930937E+00 -0.4128484E+00 -0.1197548E+00
105 -0.959949 1.284051 -3.234746 0.2337609E+00 0.8424516E+00 0.2904032E+01 0.7255846E+01 0.3455474E-01 0.3951044E+00 -0.5795959E+00 -0.1844915E+00
106 0.535715 0.757788 -0.518028 0.1562323E+00 0.6452130E+00 0.1597419E+01 0.4840180E+01 0.3422440E-01 0.2376583E+00 -0.3140133E+00 -0.7635504E-01
107 -0.800410 1.896715 3.025332 0.1110720E+00 0.4223581E+00 0.5996190E+00 0.4187358E+01 0.3301083E-01 0.1440832E+00 -0.1825769E+00 -0.3849368E-01
108 1.720256 2.150259 -0.521456 0.4310514E-01 0.1722935E+00 0.7415224E-01 0.2119465E+01 0.1662391E-01 0.4393099E-01 -0.4478861E-01 -0.8576233E-03
109 3.159920 -0.882922 1.899468 0.1935001E+00 0.7028894E+00 0.1939358E+01 0.6346412E+01 0.4960909E-01 0.3030160E+00 -0.4303096E+00 -0.1272936E+00
110 -3.172223 -0.170710 3.028578 0.2441511E+00 0.9047904E+00 0.3271446E+01 0.7263785E+01 0.1786801E-02 0.4246402E+00 -0.6230828E+00 -0.1984426E+00
111 -2.736270 -0.506609 1.632371 0.1395155E+00 0.5171862E+00 0.9768070E+00 0.5000389E+01 0.1403473E+00 0.1939532E+00 -0.2586099E+00 -0.6465666E-01
112 -1.680695 0.518299 1.705303 0.5386676E-01 0.2190199E+00 0.1234750E+00 0.2417303E+01 0.1204503E-01 0.5856321E-01 -0.6237144E-01 -0.3808233E-02
113 2.382050 -1.818219 -0.664885 0.1002380E+00 0.4247803E+00 0.5367790E+00 0.3508890E+01 0.1931866E-01 0.1329012E+00 -0.1596073E+00 -0.2670612E-01
114 2.708585 0.145571 -0.152023 0.6147918E-02 0.2340645E-01 0.7614581E-03 0.6074228E+00 0.1650666E+01 0.4493475E-02 -0.3135338E-02 0.1358137E-02
115 2.683277 -0.384016 -1.770556 0.1633179E+00 0.6896377E+00 0.1505134E+01 0.4875831E+01 0.1467873E-01 0.2550462E+00 -0.3376829E+00 -0.8263674E-01
116 2.250259 -0.800739 3.013854 0.7647290E-01 0.3058682E+00 0.2745423E+00 0.3104022E+01 0.2415217E-01 0.9053726E-01 -0.1046075E+00 -0.1407022E-01
117 -2.970284 0.834955 1.897618 0.9249484E-01 0.3433146E+00 0.3884605E+00 0.3797082E+01 0.7966999E-02 0.1115355E+00 -0.1372424E+00 -0.2570686E-01
118 -1.986228 0.775781 2.923839 0.1499107E+00 0.5835779E+00 0.1178202E+01 0.4995385E+01 0.7325538E-01 0.2187295E+00 -0.2915645E+00 -0.7283501E-01
119 -1.043743 2.039227 -1.927516 0.1205736E+00 0.5093002E+00 0.7894248E+00 0.3981622E+01 0.1752356E-01 0.1693767E+00 -0.2114284E+00 -0.4205168E-01
120 -3.107495 3.384561 0.140408 0.2365121E+00 0.8599508E+00 0.2982963E+01 0.7248173E+01 0.2335707E-02 0.4030365E+00 -0.5910852E+00 -0.1880488E+00
121 0.546951 -0.467949 0.459102 0.1630358E+00 0.6834235E+00 0.1767893E+01 0.4906009E+01 0.3251111E-01 0.2536073E+00 -0.3363587E+00 -0.8275144E-01
122 3.426440 0.154632 -2.977046 0.2388029E+00 0.8559660E+00 0.3015907E+01 0.7399848E+01 0.5219280E-02 0.4065784E+00 -0.5991653E+00 -0.1925869E+00
123 2.875489 -3.210895 -0.139162 0.2328759E+00 0.8623822E+00 0.2940104E+01 0.7043487E+01 0.2839544E-01 0.3968211E+00 -0.5780467E+00 -0.1812256E+00
124 0.207980 -3.031088 3.569032 0.2390073E+00 0.8645893E+00 0.3043777E+01 0.7336492E+01 0.1595648E-02 0.4083921E+00 -0.6006368E+00 -0.1922447E+00
125 -3.565852 -1.389521 0.994728 0.3321906E+00 -0.1727988E+01 0.6173515E+01 -0.6354060E+01 0.2598101E-02 0.1694912E+00 -0.7709793E+00 -0.6014882E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.095061 1.173545 1.091406 0.4642862E-02 0.1598993E-01 0.9498086E-04 0.5568559E+00 -0.4490006E+00 0.3035993E-02 -0.2074502E-02 0.9614907E-03
68 2.183541 0.152360 -0.078598 0.5585674E-02 0.2041396E-01 0.2281227E-03 0.5935789E+00 -0.3601061E+00 0.3907215E-02 -0.2710938E-02 0.1196276E-02
75 0.031602 -0.049475 2.370823 0.4424399E-02 0.1786075E-01 0.1619753E-03 0.4600489E+00 -0.2303476E+00 0.3319158E-02 -0.2173130E-02 0.1146028E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 94 1 13 2.465183 2.465394 28
2 46 1 24 1.901244 1.901489 28
3 93 1 33 1.794047 1.794331 23
4 79 1 39 1.870860 1.871454 24
5 124 1 41 1.717743 1.717765 20
6 123 2 5 1.728565 1.728599 21
7 74 3 14 2.786679 2.819226 31
8 88 3 15 2.201845 2.202362 27
9 105 3 23 1.727737 1.727810 22
10 119 3 25 1.969603 1.970029 23
11 92 3 26 1.719137 1.719204 23
12 87 3 34 2.077273 2.078301 25
13 90 4 16 2.414185 2.414810 27
14 76 4 21 1.717561 1.717580 26
15 48 4 22 1.812899 1.813393 23
16 54 4 27 1.899728 1.900184 23
17 107 4 35 2.025588 2.026294 25
18 99 4 38 2.157745 2.158875 25
19 57 5 13 2.237112 2.237885 27
20 113 5 18 2.040550 2.040683 27
21 81 5 28 1.728085 1.728108 23
22 80 5 29 2.296874 2.297601 27
23 77 5 39 2.036051 2.036887 25
24 85 6 8 1.727146 1.727178 24
25 108 6 15 2.411546 2.411860 27
26 95 6 20 2.179087 2.179464 28
27 101 6 27 1.953025 1.953546 23
28 84 6 31 2.068018 2.068944 25
29 102 6 40 1.734493 1.734545 22
30 120 7 9 1.721737 1.721757 20
31 69 7 16 2.426463 2.426605 27
32 70 7 25 1.905570 1.905804 23
33 96 7 32 1.841375 1.841828 22
34 104 7 38 1.810793 1.811045 23
35 112 10 16 2.321566 2.321973 27
36 111 10 17 1.939797 1.940508 24
37 86 10 24 1.954920 1.955182 23
38 117 10 32 2.099620 2.100498 25
39 118 10 35 1.903029 1.903943 25
40 110 10 37 1.709064 1.709086 21
41 82 11 13 2.488379 2.488646 29
42 65 11 19 1.726977 1.727004 25
43 64 11 20 1.806615 1.806873 24
44 60 11 22 2.140298 2.140884 25
45 109 11 29 1.803749 1.804122 22
46 116 11 33 2.167062 2.168203 25
47 62 12 15 2.504576 2.505073 29
48 115 12 18 1.847618 1.847667 22
49 122 12 30 1.718351 1.718370 20
50 103 12 31 1.842206 1.842649 22
51 61 12 34 1.850305 1.850788 23
52 121 13 36 1.772131 1.772187 21
53 45 14 17 3.039693 3.055661 33
54 73 14 36 1.627707 1.627762 20
55 106 15 36 1.791475 1.791731 22
56 100 16 36 1.737657 1.737695 21
57 125 17 42 0.982534 0.982802 19
58 114 18 20 3.239913 3.257840 35
59 56 26 40 3.089663 3.109675 33

Timing

Factor
Cpu 24741.05
System 1612.32
Elapsed 27059.42


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