GENERAL INFO

Title: /SiMoW Si01Mo01W08O31-0H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114685
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO31SiW8
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: -4
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 0.54
System 0.04
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.8971 eV
Kinetic Energy 320.0874 eV
Coulomb (Steric+OrbInt) Energy -48.8249 eV
XC Energy -308.0985 eV
Solvation -20.4655 eV
Total Bonding Energy -361.1987 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061167
Orthogonalized Fragments: 0.00047176102586
SCF: 0.00032114316291

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
-1.30549300 -0.67739327 -16.37027862 16.43621597

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.42258499 3.41095176 3.65501450 -12.77913814 0.60402908 17.20172313

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.885120 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.784 40.645 187.477 276.905
Internal Energy (kcal.mol-1): 0.889 0.889 95.791 97.569
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 166.723 172.684
G (kJ.mol-1 // kcal.mol-1) -34785.1 // -8313.8

QTAIM

Geometry in the CP search

Atom x y z
W -0.821128 -3.544742 0.502140
W 1.001876 3.189387 -0.316471
W -2.170328 0.229191 2.944009
W 2.273889 -2.464114 -0.298463
W 1.277000 1.741257 2.933503
W -2.644281 2.496663 0.521295
W 0.860614 -1.976133 2.936288
W 3.484481 1.049981 0.511339
O 3.634657 -3.554623 -0.219490
O 1.756961 2.289245 4.514783
O -3.570964 3.948560 0.313846
O 0.430453 -1.501296 0.623033
O -0.108945 -0.020868 -1.623255
O 1.079908 1.111714 0.598653
O -1.524587 0.372287 0.662644
O -3.000577 -0.800089 -2.086185
O 3.140794 -0.738013 0.115859
O 1.092097 -2.663849 4.518522
O 1.527863 -0.263711 3.139305
O -2.840120 0.394358 4.545581
O -0.982876 -1.181758 3.152134
O 0.793399 2.925880 -2.023229
O -2.173850 -2.350149 0.049403
O -0.926300 3.081139 0.106425
O 1.269927 4.912664 -0.236649
O -0.527227 1.457378 3.133956
O 2.149072 -2.147192 -2.004819
O 2.191175 -2.743047 1.956992
O 5.201284 1.132483 0.282315
O 3.284471 1.416486 2.270283
O -3.664537 1.282524 -0.435302
O -0.423514 -3.544342 2.268788
O 2.936063 2.593374 -0.373878
O -3.490753 -0.561442 2.015672
O -4.847178 -1.302509 -0.197332
O -2.886850 2.112842 2.278193
O 0.796627 -3.848944 -0.364408
O 1.281866 3.267179 1.942426
O -1.612738 -5.071382 0.273558
Mo -3.224178 -0.718841 -0.376693
Si -0.023345 -0.007449 -0.067372

Total CPs

Type CP Number
3,-3 41
3,+1 21
3,-1 58
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.821128 -3.544742 0.502140 0.4361416E+07
2 1.001876 3.189387 -0.316471 0.4361414E+07
3 -2.170328 0.229191 2.944009 0.4361414E+07
4 2.273889 -2.464114 -0.298463 0.4361414E+07
5 1.277000 1.741257 2.933503 0.4361414E+07
6 -2.644281 2.496663 0.521295 0.4361416E+07
7 0.860614 -1.976133 2.936288 0.4361414E+07
8 3.484481 1.049981 0.511339 0.4361416E+07
9 3.634657 -3.554623 -0.219490 0.3193154E+03
10 1.756961 2.289245 4.514783 0.3193192E+03
11 -3.570964 3.948560 0.313846 0.3193562E+03
12 0.430453 -1.501296 0.623033 0.3187216E+03
13 -0.108945 -0.020868 -1.623255 0.3189021E+03
14 1.079908 1.111714 0.598653 0.3187249E+03
15 -1.524587 0.372287 0.662644 0.3187459E+03
16 -3.000577 -0.800089 -2.086185 0.3195192E+03
17 3.140794 -0.738013 0.115859 0.3187819E+03
18 1.092097 -2.663849 4.518522 0.3193221E+03
19 1.527863 -0.263711 3.139305 0.3188834E+03
20 -2.840120 0.394358 4.545581 0.3193083E+03
21 -0.982876 -1.181758 3.152134 0.3188694E+03
22 0.793399 2.925880 -2.023229 0.3193559E+03
23 -2.173850 -2.350149 0.049403 0.3188442E+03
24 -0.926300 3.081139 0.106425 0.3187813E+03
25 1.269927 4.912664 -0.236649 0.3193149E+03
26 -0.527227 1.457378 3.133956 0.3189047E+03
27 2.149072 -2.147192 -2.004819 0.3193552E+03
28 2.191175 -2.743047 1.956992 0.3190919E+03
29 5.201284 1.132483 0.282315 0.3193578E+03
30 3.284471 1.416486 2.270283 0.3190860E+03
31 -3.664537 1.282524 -0.435302 0.3190255E+03
32 -0.423514 -3.544342 2.268788 0.3190799E+03
33 2.936063 2.593374 -0.373878 0.3189714E+03
34 -3.490753 -0.561442 2.015672 0.3191714E+03
35 -4.847178 -1.302509 -0.197332 0.3194765E+03
36 -2.886850 2.112842 2.278193 0.3190653E+03
37 0.796627 -3.848944 -0.364408 0.3189749E+03
38 1.281866 3.267179 1.942426 0.3190914E+03
39 -1.612738 -5.071382 0.273558 0.3193556E+03
40 -3.224178 -0.718841 -0.376693 0.1240645E+06
41 -0.023345 -0.007449 -0.067372 0.1943435E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -2.611704 0.737635 0.104589 0.3046677E-01 0.1180072E+00 0.1966511E-01 0.1735462E+01 -0.4644813E+01 0.2820108E-01 -0.2690036E-01 0.1300723E-02
43 0.416091 1.518382 -1.244066 0.7931351E-02 0.2658623E-01 0.8333899E-03 0.8175889E+00 -0.2640295E+01 0.5336730E-02 -0.4026903E-02 0.1309827E-02
44 -0.489264 1.607936 0.260698 0.1033921E-01 0.4188338E-01 0.1337510E-02 0.8073290E+00 -0.1390703E+01 0.8389467E-02 -0.6308088E-02 0.2081379E-02
45 -0.510311 2.196952 1.546107 0.4462917E-02 0.1804386E-01 0.2915138E-03 0.4620068E+00 -0.1465198E+01 0.3354660E-02 -0.2198354E-02 0.1156306E-02
47 -2.180814 1.130334 1.565961 0.2490896E-01 0.8594052E-01 0.8897901E-02 0.1703496E+01 -0.2362097E+01 0.2042339E-01 -0.1936166E-01 0.1061737E-02
49 -0.281199 0.952309 1.598748 0.8134859E-02 0.3290083E-01 0.7821253E-03 0.6891647E+00 -0.1344434E+01 0.6428226E-02 -0.4631244E-02 0.1796982E-02
53 -0.669346 -0.736427 1.611925 0.8136738E-02 0.3299787E-01 0.7857715E-03 0.6874024E+00 -0.1343130E+01 0.6444763E-02 -0.4640058E-02 0.1804705E-02
56 0.002177 0.006586 3.099703 0.1131372E-01 0.5424247E-01 0.1976948E-02 0.7243514E+00 -0.1254077E+01 0.1067752E-01 -0.7794423E-02 0.2883097E-02
57 -1.642505 -0.395387 -1.189590 0.9021484E-02 0.2872932E-01 0.9582031E-03 0.9377444E+00 -0.2454246E+01 0.5910752E-02 -0.4639173E-02 0.1271578E-02
61 0.607136 -2.665272 0.147309 0.3108616E-01 0.1207355E+00 0.2058174E-01 0.1754108E+01 -0.4846840E+01 0.2894689E-01 -0.2770990E-01 0.1236994E-02
63 1.637907 -0.404191 0.268334 0.1026962E-01 0.4211641E-01 0.1332950E-02 0.7938762E+00 -0.1378793E+01 0.8412536E-02 -0.6295969E-02 0.2116567E-02
66 2.051666 1.308815 1.548365 0.2347437E-01 0.7844840E-01 0.7061207E-02 0.1690515E+01 -0.2144321E+01 0.1860049E-01 -0.1758888E-01 0.1011609E-02
67 2.160667 -0.652298 1.552383 0.4417050E-02 0.1792882E-01 0.2869012E-03 0.4570343E+00 -0.1456579E+01 0.3329556E-02 -0.2176908E-02 0.1152648E-02
68 2.016797 1.827948 0.137945 0.3116529E-01 0.1219837E+00 0.2105199E-01 0.1743532E+01 -0.5099218E+01 0.2919238E-01 -0.2788885E-01 0.1303537E-02
71 -1.158614 -1.211568 0.215297 0.1068592E-01 0.4267997E-01 0.1402677E-02 0.8370322E+00 -0.1394203E+01 0.8601849E-02 -0.6533706E-02 0.2068143E-02
73 1.470298 -2.160527 1.025275 0.2922493E-01 0.1104198E+00 0.1499982E-01 0.1730436E+01 -0.2496459E+01 0.2636472E-01 -0.2512451E-01 0.1240215E-02
76 1.058093 -1.163284 -1.255090 0.7797529E-02 0.2604718E-01 0.8181317E-03 0.8111743E+00 -0.2845078E+01 0.5221563E-02 -0.3931331E-02 0.1290231E-02
81 0.968676 -0.218227 1.598599 0.8017626E-02 0.3230623E-01 0.7529784E-03 0.6850725E+00 -0.1343007E+01 0.6306542E-02 -0.4536528E-02 0.1770014E-02
99 -2.682473 -0.253983 0.975683 0.2527782E-01 0.9382483E-01 0.9082623E-02 0.1599048E+01 -0.1827021E+01 0.2188874E-01 -0.2032127E-01 0.1567469E-02
102 0.102902 -2.438615 1.554925 0.2428310E-01 0.8237737E-01 0.7938596E-02 0.1703382E+01 -0.2222997E+01 0.1957623E-01 -0.1855812E-01 0.1018109E-02
120 1.136809 2.336724 1.022791 0.2876086E-01 0.1087853E+00 0.1484007E-01 0.1710196E+01 -0.2641048E+01 0.2588273E-01 -0.2456913E-01 0.1313601E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.051391 1.405224 0.581573 0.4844008E-01 0.1814844E+00 0.8409231E-01 0.2444079E+01 0.2729783E-01 0.4872917E-01 -0.5208723E-01 -0.3358061E-02
48 -1.721936 2.799886 0.298577 0.1683091E+00 0.7174919E+00 0.1657091E+01 0.4927675E+01 0.2917812E-01 0.2668973E+00 -0.3544216E+00 -0.8752429E-01
51 1.052019 -1.121942 -1.550560 0.7916573E-02 0.2751161E-01 0.1237328E-02 0.7876366E+00 0.1564474E+01 0.5488150E-02 -0.4098397E-02 0.1389753E-02
52 0.368817 1.494295 -1.571404 0.8096744E-02 0.2841759E-01 0.1332618E-02 0.7916682E+00 0.1364976E+01 0.5673654E-02 -0.4242908E-02 0.1430745E-02
54 0.429780 0.449171 0.210591 0.1210401E+00 0.5863036E+00 0.1089858E+01 0.3481017E+01 0.1142950E-01 0.1827561E+00 -0.2189364E+00 -0.3618024E-01
58 0.311250 1.574134 3.032932 0.1816840E+00 0.7489864E+00 0.1902356E+01 0.5362084E+01 0.2221842E-01 0.2921697E+00 -0.3970929E+00 -0.1049231E+00
59 1.148600 4.121405 -0.270006 0.2389448E+00 0.8862997E+00 0.3105555E+01 0.7153662E+01 0.3286937E-01 0.4118953E+00 -0.6022157E+00 -0.1903204E+00
60 1.145643 3.209634 0.863526 0.6359483E-01 0.2470244E+00 0.1720694E+00 0.2826461E+01 0.1518082E-01 0.7026261E-01 -0.7876911E-01 -0.8506500E-02
62 1.481646 -3.179026 -0.317611 0.1152423E+00 0.4488029E+00 0.6772787E+00 0.4190290E+01 0.2753875E-01 0.1531594E+00 -0.1941181E+00 -0.4095869E-01
65 2.240187 1.066496 0.543631 0.4819730E-01 0.1803063E+00 0.8288695E-01 0.2439534E+01 0.2631557E-01 0.4837868E-01 -0.5168079E-01 -0.3302114E-02
69 2.318197 1.561216 2.563418 0.8634430E-01 0.3445989E+00 0.3590158E+00 0.3373045E+01 0.2059599E-01 0.1058643E+00 -0.1255789E+00 -0.1971457E-01
70 3.290392 0.095565 0.298394 0.1676184E+00 0.7155742E+00 0.1645081E+01 0.4907135E+01 0.3043325E-01 0.2655715E+00 -0.3522495E+00 -0.8667796E-01
72 -1.600676 -0.413398 -1.599707 0.9358185E-02 0.3286686E-01 0.1841066E-02 0.8713133E+00 0.1119862E+01 0.6671032E-02 -0.5125349E-02 0.1545683E-02
74 -1.522820 -0.517165 3.046368 0.1728109E+00 0.7154610E+00 0.1718743E+01 0.5163914E+01 0.2125098E-01 0.2731843E+00 -0.3675033E+00 -0.9431904E-01
75 -1.298784 0.873112 3.036137 0.1029497E+00 0.4364967E+00 0.5686880E+00 0.3570045E+01 0.2616884E-01 0.1376792E+00 -0.1662341E+00 -0.2855498E-01
77 -0.186353 -2.479734 0.551933 0.4916746E-01 0.1841379E+00 0.8708361E-01 0.2469447E+01 0.2337416E-01 0.4963626E-01 -0.5323805E-01 -0.3601788E-02
78 0.628434 -1.717821 1.744651 0.4864905E-01 0.1829401E+00 0.8552593E-01 0.2442089E+01 0.5598933E-01 0.4910485E-01 -0.5247467E-01 -0.3369826E-02
79 -0.113235 -1.549999 3.040824 0.1141846E+00 0.4837356E+00 0.7134317E+00 0.3828401E+01 0.2577615E-01 0.1577865E+00 -0.1946391E+00 -0.3685260E-01
80 0.160464 -0.619113 0.220956 0.1209002E+00 0.5872374E+00 0.1091452E+01 0.3468786E+01 0.8823030E-02 0.1827480E+00 -0.2186866E+00 -0.3593860E-01
82 2.015175 2.856195 -0.331048 0.1156246E+00 0.4495561E+00 0.6814046E+00 0.4206424E+01 0.2808181E-01 0.1537187E+00 -0.1950483E+00 -0.4132964E-01
83 -4.093691 -1.029362 -0.276367 0.2299948E+00 0.8315857E+00 0.2811696E+01 0.7154340E+01 0.3363487E-01 0.3864913E+00 -0.5650861E+00 -0.1785948E+00
84 -3.344135 -0.628850 0.862483 0.4419344E-01 0.1706943E+00 0.7484924E-01 0.2230097E+01 0.6075800E-01 0.4431008E-01 -0.4594660E-01 -0.1636513E-02
85 -3.432952 0.332893 -0.390006 0.1029388E+00 0.3965629E+00 0.5173931E+00 0.3928858E+01 0.3199008E-01 0.1310121E+00 -0.1628835E+00 -0.3187139E-01
86 -1.818511 0.305112 1.767668 0.5122087E-01 0.1950953E+00 0.9894437E-01 0.2495233E+01 0.3955878E-01 0.5279957E-01 -0.5682531E-01 -0.4025738E-02
87 -0.601637 -3.535470 1.450528 0.2010896E+00 0.7409981E+00 0.2158473E+01 0.6418677E+01 0.6019546E-01 0.3216759E+00 -0.4581022E+00 -0.1364263E+00
88 -1.248985 -4.370438 0.377996 0.2451625E+00 0.9162873E+00 0.3289961E+01 0.7222235E+01 0.5002774E-02 0.4284496E+00 -0.6278274E+00 -0.1993778E+00
89 0.048371 -3.692055 0.040584 0.1765750E+00 0.6715999E+00 0.1672770E+01 0.5702315E+01 0.6260691E-01 0.2715031E+00 -0.3751062E+00 -0.1036031E+00
90 3.366606 1.247557 1.455932 0.2026578E+00 0.7455316E+00 0.2192164E+01 0.6462781E+01 0.5865249E-01 0.3250139E+00 -0.4636449E+00 -0.1386310E+00
91 3.175333 1.871204 0.039934 0.1758414E+00 0.6702168E+00 0.1660557E+01 0.5674571E+01 0.6234752E-01 0.2701692E+00 -0.3727842E+00 -0.1026150E+00
92 -3.145711 3.281670 0.408753 0.2451140E+00 0.9156531E+00 0.3287822E+01 0.7224855E+01 0.3917145E-02 0.4282531E+00 -0.6275929E+00 -0.1993398E+00
93 -2.336734 -0.165863 0.154322 0.6457950E-01 0.2276529E+00 0.1598029E+00 0.3146525E+01 0.1171549E-01 0.6778862E-01 -0.7866402E-01 -0.1087540E-01
94 -2.531341 1.213151 2.573909 0.9000179E-01 0.3579459E+00 0.3942083E+00 0.3479748E+01 0.1842343E-01 0.1115560E+00 -0.1336256E+00 -0.2206957E-01
95 1.403599 0.679968 3.033067 0.1107726E+00 0.4676593E+00 0.6653374E+00 0.3764764E+01 0.2802456E-01 0.1513027E+00 -0.1856905E+00 -0.3438784E-01
96 1.170373 1.402223 1.731706 0.4595511E-01 0.1709634E+00 0.7359642E-01 0.2376473E+01 0.6427177E-01 0.4542265E-01 -0.4810445E-01 -0.2681798E-02
97 4.413022 1.094890 0.386887 0.2457191E+00 0.9162516E+00 0.3300040E+01 0.7249865E+01 0.4145617E-02 0.4294878E+00 -0.6299127E+00 -0.2004249E+00
98 -2.661469 -1.567743 -0.148672 0.1147468E+00 0.4932966E+00 0.7341713E+00 0.3785062E+01 0.2603173E-01 0.1600144E+00 -0.1967046E+00 -0.3669021E-01
100 1.321999 -1.949494 0.171755 0.6645776E-01 0.2415572E+00 0.1743170E+00 0.3110542E+01 0.1512677E-01 0.7156677E-01 -0.8274425E-01 -0.1117747E-01
101 1.203807 -1.052635 3.036694 0.1760825E+00 0.7275765E+00 0.1784765E+01 0.5239158E+01 0.2295843E-01 0.2800914E+00 -0.3782887E+00 -0.9819728E-01
103 1.566293 -2.384584 2.396464 0.1974089E+00 0.7391323E+00 0.2085207E+01 0.6239772E+01 0.5769600E-01 0.3153561E+00 -0.4459291E+00 -0.1305730E+00
104 2.214467 -2.597868 0.879612 0.6421663E-01 0.2490906E+00 0.1757769E+00 0.2848842E+01 0.1517495E-01 0.7108258E-01 -0.7989252E-01 -0.8809940E-02
105 3.009014 -3.055453 -0.252531 0.2390852E+00 0.8862069E+00 0.3107798E+01 0.7161423E+01 0.3245911E-01 0.4121387E+00 -0.6027258E+00 -0.1905870E+00
106 2.721660 -1.545272 -0.074937 0.1250306E+00 0.5372915E+00 0.8979765E+00 0.4009561E+01 0.2418147E-01 0.1793112E+00 -0.2242996E+00 -0.4498834E-01
107 -2.769155 2.280326 1.463953 0.1991607E+00 0.7341988E+00 0.2114911E+01 0.6374883E+01 0.6086680E-01 0.3173845E+00 -0.4512192E+00 -0.1338348E+00
108 -0.635968 0.149579 0.238028 0.1195809E+00 0.5754707E+00 0.1050763E+01 0.3475574E+01 0.8743318E-02 0.1792489E+00 -0.2146301E+00 -0.3538123E-01
109 0.185114 -2.784014 2.564163 0.8752468E-01 0.3477052E+00 0.3686410E+00 0.3419423E+01 0.1819200E-01 0.1074905E+00 -0.1280547E+00 -0.2056420E-01
110 0.985475 -2.349328 3.791221 0.2418840E+00 0.8935804E+00 0.3168419E+01 0.7241436E+01 0.8739906E-02 0.4185469E+00 -0.6136988E+00 -0.1951518E+00
111 -3.180265 1.835956 0.011802 0.1807697E+00 0.6812813E+00 0.1749714E+01 0.5845605E+01 0.6066347E-01 0.2794844E+00 -0.3886485E+00 -0.1091641E+00
112 -0.017615 3.120326 -0.088457 0.1244475E+00 0.5355753E+00 0.8904109E+00 0.3991197E+01 0.2278466E-01 0.1783287E+00 -0.2227635E+00 -0.4443483E-01
113 -3.103983 -0.761316 -1.291355 0.2339590E+00 0.8687324E+00 0.2978036E+01 0.7046281E+01 0.2077920E-01 0.3998443E+00 -0.5825055E+00 -0.1826612E+00
114 -1.538193 -2.897410 0.259471 0.1692694E+00 0.7146356E+00 0.1662562E+01 0.4994508E+01 0.2952648E-01 0.2678248E+00 -0.3569907E+00 -0.8916592E-01
115 2.205571 -2.292987 -1.221059 0.2418655E+00 0.9235735E+00 0.3261316E+01 0.7005376E+01 0.1805063E-01 0.4235114E+00 -0.6161294E+00 -0.1926180E+00
116 -2.875729 -0.191486 2.433548 0.2104418E+00 0.7804543E+00 0.2376123E+01 0.6573840E+01 0.5522333E-01 0.3438499E+00 -0.4925863E+00 -0.1487364E+00
117 -2.533384 0.319544 3.809031 0.2398388E+00 0.8908767E+00 0.3124411E+01 0.7161343E+01 0.1095347E-01 0.4143075E+00 -0.6058959E+00 -0.1915884E+00
118 0.889812 3.046334 -1.239336 0.2421571E+00 0.9241275E+00 0.3268375E+01 0.7015253E+01 0.1858643E-01 0.4241458E+00 -0.6172597E+00 -0.1931139E+00
119 1.281176 2.551670 2.387592 0.1983711E+00 0.7396592E+00 0.2100943E+01 0.6286064E+01 0.5514265E-01 0.3170076E+00 -0.4491004E+00 -0.1320928E+00
121 1.537682 2.038046 3.788083 0.2417300E+00 0.8894953E+00 0.3154341E+01 0.7266975E+01 0.8076952E-02 0.4175800E+00 -0.6127863E+00 -0.1952062E+00
122 1.026690 2.108034 0.151156 0.6699249E-01 0.2433749E+00 0.1776262E+00 0.3128822E+01 0.1667204E-01 0.7229069E-01 -0.8373764E-01 -0.1144695E-01
123 -0.058515 -0.012873 -0.720182 0.1743932E+00 0.1122356E+01 0.3126906E+01 0.3342194E+01 0.3493944E-02 0.3433565E+00 -0.4061240E+00 -0.6276746E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -0.509393 1.973870 1.429807 0.4422640E-02 0.1804454E-01 0.2038189E-03 0.4550615E+00 -0.6154154E+00 0.3349563E-02 -0.2187993E-02 0.1161571E-02
55 0.002742 0.000663 1.923656 0.4357977E-02 0.1733169E-01 0.1038783E-03 0.4622894E+00 -0.1642231E-01 0.3222458E-02 -0.2111995E-02 0.1110463E-02
64 1.965882 -0.534641 1.433916 0.4375691E-02 0.1792027E-01 0.1999548E-03 0.4501388E+00 -0.6202320E+00 0.3322820E-02 -0.2165573E-02 0.1157247E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 77 1 13 2.399321 2.400011 27
2 114 1 24 1.860613 1.860802 22
3 87 1 33 1.810840 1.811135 23
4 89 1 39 1.860263 1.860667 23
5 88 1 41 1.734799 1.734808 21
6 105 2 5 1.745605 1.745634 22
7 122 3 15 2.271621 2.272100 27
8 118 3 23 1.739517 1.739520 21
9 112 3 25 1.976973 1.977196 23
10 59 3 26 1.745826 1.745854 23
11 82 3 34 2.024748 2.025549 25
12 60 3 40 2.277512 2.278004 27
13 86 4 16 2.375307 2.375875 27
14 117 4 21 1.743827 1.743844 22
15 74 4 22 1.855838 1.856244 25
16 75 4 27 2.060171 2.060400 24
17 116 4 35 1.797340 1.797604 22
18 94 4 38 2.122464 2.123305 25
19 100 5 13 2.274736 2.275218 27
20 106 5 18 1.975503 1.975742 23
21 115 5 28 1.740021 1.740023 20
22 104 5 29 2.274142 2.274617 27
23 62 5 39 2.025933 2.026740 25
24 121 6 8 1.741006 1.741015 23
25 96 6 15 2.426250 2.426673 27
26 95 6 20 2.031055 2.031285 25
27 58 6 27 1.837391 1.837783 23
28 69 6 31 2.138990 2.139905 25
29 119 6 40 1.819532 1.819957 23
30 92 7 9 1.734872 1.734880 21
31 46 7 16 2.405550 2.406282 27
32 48 7 25 1.861502 1.861660 22
33 111 7 32 1.852062 1.852430 22
34 107 7 38 1.814621 1.814938 23
35 93 10 16 2.271429 2.271997 27
36 113 10 17 1.725968 1.726004 22
37 98 10 24 1.986432 1.986813 24
38 85 10 32 2.050076 2.051066 26
39 84 10 35 2.412311 2.412792 27
40 83 10 37 1.734061 1.734135 23
41 78 11 13 2.400345 2.400920 27
42 110 11 19 1.740691 1.740703 21
43 101 11 20 1.849007 1.849427 23
44 79 11 22 2.018929 2.019229 25
45 103 11 29 1.821420 1.821867 23
46 109 11 33 2.133968 2.134851 25
47 65 12 15 2.406949 2.407694 27
48 70 12 18 1.863182 1.863355 22
49 97 12 30 1.733976 1.733986 23
50 90 12 31 1.807821 1.808093 23
51 91 12 34 1.861835 1.862259 23
52 80 13 36 1.707094 1.707176 23
53 72 14 17 3.030351 3.087369 33
54 52 14 23 3.107656 3.162707 35
55 51 14 28 3.124978 3.184562 35
56 123 14 36 1.558294 1.558298 21
57 54 15 36 1.706834 1.706909 21
58 108 16 36 1.711972 1.712069 23

Timing

Factor
Cpu 25048.31
System 1248.27
Elapsed 26903.89


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