GENERAL INFO

Title: /Mo Mo18O65-18H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115607
Program: ADF 2019
Author: Buils, Jordi
Formula: H18Mo18O65
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

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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -527.2275 eV
Kinetic Energy -243.2973 eV
Coulomb (Steric+OrbInt) Energy 576.9351 eV
XC Energy -519.6235 eV
Solvation -16.9268 eV
Total Bonding Energy -730.1400 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071767
Orthogonalized Fragments: 0.00061588905745
SCF: 0.00032329914680

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
47.72978085 -63.20664778 -9.29349856 79.74698376

Quadrupole moment

XX YY ZZ XY XZ YZ
197.84168479 96.37750887 8.12826295 -229.50318967 -25.21131331 31.66150488

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 10.615266 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.672 43.960 442.440 536.071
Internal Energy (kcal.mol-1): 0.889 0.889 316.670 318.447
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 398.698 404.660
G (kJ.mol-1 // kcal.mol-1) -69781.6 // -16678.2

QTAIM

Geometry in the CP search

Atom x y z
O -7.216406 3.913591 2.925092
O -4.266324 8.513025 1.704173
O -4.101124 -0.387391 2.497852
O -6.193117 6.899118 3.029224
O -6.562718 6.961863 -2.577059
O -5.257027 -2.502890 -0.328063
O -3.408295 10.887377 0.102523
O -2.625973 -1.027017 -2.627640
O -7.364276 3.788422 -2.675471
O -4.925746 4.818206 -1.687352
O -2.431703 3.895423 -6.596403
O -3.394878 6.121306 0.111344
O 0.516678 6.743085 3.816327
O -1.518439 8.524076 2.471531
O -4.735547 2.779581 0.010215
O -4.260412 0.377564 -4.223106
O -4.554151 8.583686 -1.461913
O -3.231634 -1.260162 0.189541
O -2.088067 1.282499 -1.826294
O -3.355342 6.211698 2.908447
O -6.719954 1.227921 -1.570750
O -2.619062 2.641799 4.115662
O 0.009966 2.568454 -6.718612
O -4.637571 2.659347 -2.715362
O -4.724935 0.819811 4.979462
O -1.882222 9.051029 -0.280842
O -4.571311 4.537034 4.710774
O -0.066175 2.630467 3.296309
O -5.961386 6.728566 0.204253
O -7.032282 3.558434 0.082501
O -2.536485 -3.577502 -1.420376
O 0.829832 4.270903 5.357242
O -4.895656 -2.566917 -2.837726
O -1.627911 11.530123 -1.966600
O -4.320453 11.007188 -2.603061
O -1.497106 0.399886 -4.768557
O -2.392712 3.957732 -1.454607
O -4.842481 4.701532 -4.607966
O -3.619410 6.433732 -2.789946
O -1.620034 4.871157 3.932766
O -2.200679 9.001054 -2.930233
O -1.730162 3.587461 6.424277
O -1.917740 7.594947 4.856989
O -0.885088 6.248170 1.481658
O -4.843065 4.696582 1.804293
O -0.065719 7.125484 -4.226100
O -1.124758 7.090035 -1.694457
O -2.672115 7.839067 -5.060538
O -2.013573 5.283680 -4.056262
O 0.019425 5.373645 -6.014773
O 0.009479 3.340657 -4.051742
O -2.662530 2.905896 -4.151330
O -2.352556 3.771656 1.344487
O -3.297752 10.819190 2.776047
O 0.427026 0.357479 8.461606
O -4.539635 2.520785 2.699407
O -2.159393 -0.075554 4.663850
O -6.796688 1.334669 1.808249
O 0.059947 1.508369 5.826830
O -2.210006 0.593502 7.585811
O -0.828143 11.049003 1.515184
O -6.530631 -1.422787 1.914390
O -0.485122 -1.613310 6.482593
O -1.724808 0.907379 2.043237
O -4.291185 -3.287176 2.219244
H -3.054246 8.734938 -4.948694
H -2.628614 3.224732 6.291190
H -3.183901 3.380608 -6.240837
H -1.997003 2.262240 -1.701648
H -6.965910 4.867181 3.033444
H -2.081030 1.112591 1.156462
H -1.125034 1.664078 2.307647
H -1.685580 6.410876 0.917196
H 0.678561 2.014106 -6.264553
H -7.220005 4.765831 -2.714777
H -4.211969 10.464811 2.723184
H -6.738981 -0.450211 1.888802
H -2.787227 8.008288 4.675169
H -5.720515 -2.788709 -2.355191
H -5.088236 10.397440 -2.536017
H -1.408615 7.826195 -1.017603
H 0.074820 6.455584 -5.018253
H 0.295661 -2.070577 6.863172
Mo -3.560136 4.209423 3.362467
Mo -2.147603 9.941066 1.467342
Mo -4.742802 -1.860578 1.352471
Mo -4.895703 6.872737 1.863496
Mo -6.174131 2.949852 1.660037
Mo -3.425198 0.786900 3.822558
Mo -0.457972 3.194693 4.935624
Mo -1.128027 6.670077 3.340296
Mo -1.762323 7.177800 -3.460762
Mo -0.773444 3.864024 -5.519589
Mo -2.716616 0.987931 -3.672211
Mo -6.118460 2.839194 -1.583042
Mo -5.175913 6.928043 -1.528868
Mo -3.377715 4.284072 0.003748
Mo -3.506031 -2.138124 -1.523112
Mo -2.808176 10.325435 -1.597578
Mo -3.725872 4.450337 -3.329980
Mo -0.592500 0.226729 7.058907

Total CPs

Type CP Number
3,-3 101
3,-1 141
3,+1 45
3,+3 5

CP type: (3,-3) Atom

CP # x y z rho
1 -7.216406 3.913591 2.925092 0.3189000E+03
2 -4.266324 8.513025 1.704173 0.3194137E+03
3 -4.101124 -0.387391 2.497852 0.3189999E+03
4 -6.193117 6.899118 3.029224 0.3195126E+03
5 -6.562718 6.961863 -2.577059 0.3195280E+03
6 -5.257027 -2.502890 -0.328063 0.3192399E+03
7 -3.408295 10.887377 0.102523 0.3192313E+03
8 -2.625973 -1.027017 -2.627640 0.3192625E+03
9 -7.364276 3.788422 -2.675471 0.3188949E+03
10 -4.925746 4.818206 -1.687352 0.3190072E+03
11 -2.431703 3.895423 -6.596403 0.3188579E+03
12 -3.394878 6.121306 0.111344 0.3192541E+03
13 0.516678 6.743085 3.816327 0.3196455E+03
14 -1.518439 8.524076 2.471531 0.3191163E+03
15 -4.735547 2.779581 0.010215 0.3190891E+03
16 -4.260412 0.377564 -4.223106 0.3195245E+03
17 -4.554151 8.583686 -1.461913 0.3193633E+03
18 -3.231634 -1.260162 0.189541 0.3192309E+03
19 -2.088067 1.282499 -1.826294 0.3188898E+03
20 -3.355342 6.211698 2.908447 0.3190397E+03
21 -6.719954 1.227921 -1.570750 0.3196346E+03
22 -2.619062 2.641799 4.115662 0.3190602E+03
23 0.009966 2.568454 -6.718612 0.3188603E+03
24 -4.637571 2.659347 -2.715362 0.3193041E+03
25 -4.724935 0.819811 4.979462 0.3195197E+03
26 -1.882222 9.051029 -0.280842 0.3190392E+03
27 -4.571311 4.537034 4.710774 0.3196501E+03
28 -0.066175 2.630467 3.296309 0.3194090E+03
29 -5.961386 6.728566 0.204253 0.3191557E+03
30 -7.032282 3.558434 0.082501 0.3192355E+03
31 -2.536485 -3.577502 -1.420376 0.3195016E+03
32 0.829832 4.270903 5.357242 0.3195546E+03
33 -4.895656 -2.566917 -2.837726 0.3188739E+03
34 -1.627911 11.530123 -1.966600 0.3195684E+03
35 -4.320453 11.007188 -2.603061 0.3188848E+03
36 -1.497106 0.399886 -4.768557 0.3195155E+03
37 -2.392712 3.957732 -1.454607 0.3193366E+03
38 -4.842481 4.701532 -4.607966 0.3196666E+03
39 -3.619410 6.433732 -2.789946 0.3189937E+03
40 -1.620034 4.871157 3.932766 0.3190639E+03
41 -2.200679 9.001054 -2.930233 0.3191222E+03
42 -1.730162 3.587461 6.424277 0.3188619E+03
43 -1.917740 7.594947 4.856989 0.3188882E+03
44 -0.885088 6.248170 1.481658 0.3189227E+03
45 -4.843065 4.696582 1.804293 0.3189957E+03
46 -0.065719 7.125484 -4.226100 0.3189690E+03
47 -1.124758 7.090035 -1.694457 0.3189946E+03
48 -2.672115 7.839067 -5.060538 0.3189156E+03
49 -2.013573 5.283680 -4.056262 0.3191092E+03
50 0.019425 5.373645 -6.014773 0.3193353E+03
51 0.009479 3.340657 -4.051742 0.3195294E+03
52 -2.662530 2.905896 -4.151330 0.3190869E+03
53 -2.352556 3.771656 1.344487 0.3194463E+03
54 -3.297752 10.819190 2.776047 0.3188770E+03
55 0.427026 0.357479 8.461606 0.3195009E+03
56 -4.539635 2.520785 2.699407 0.3191206E+03
57 -2.159393 -0.075554 4.663850 0.3194841E+03
58 -6.796688 1.334669 1.808249 0.3195209E+03
59 0.059947 1.508369 5.826830 0.3190210E+03
60 -2.210006 0.593502 7.585811 0.3195163E+03
61 -0.828143 11.049003 1.515184 0.3195705E+03
62 -6.530631 -1.422787 1.914390 0.3188555E+03
63 -0.485122 -1.613310 6.482593 0.3188460E+03
64 -1.724808 0.907379 2.043237 0.3185499E+03
65 -4.291185 -3.287176 2.219244 0.3195496E+03
66 -3.054246 8.734938 -4.948694 0.4642651E+00
67 -2.628614 3.224732 6.291190 0.4712873E+00
68 -3.183901 3.380608 -6.240837 0.4681870E+00
69 -1.997003 2.262240 -1.701648 0.4530012E+00
70 -6.965910 4.867181 3.033444 0.4443615E+00
71 -2.081030 1.112591 1.156462 0.4695697E+00
72 -1.125034 1.664078 2.307647 0.4356210E+00
73 -1.685580 6.410876 0.917196 0.4450838E+00
74 0.678561 2.014106 -6.264553 0.4649713E+00
75 -7.220005 4.765831 -2.714777 0.4494554E+00
76 -4.211969 10.464811 2.723184 0.4617096E+00
77 -6.738981 -0.450211 1.888802 0.4442570E+00
78 -2.787227 8.008288 4.675169 0.4651826E+00
79 -5.720515 -2.788709 -2.355191 0.4661166E+00
80 -5.088236 10.397440 -2.536017 0.4597597E+00
81 -1.408615 7.826195 -1.017603 0.3994740E+00
82 0.074820 6.455584 -5.018253 0.3946225E+00
83 0.295661 -2.070577 6.863172 0.4621873E+00
84 -3.560136 4.209423 3.362467 0.1242809E+06
85 -2.147603 9.941066 1.467342 0.1242819E+06
86 -4.742802 -1.860578 1.352471 0.1242822E+06
87 -4.895703 6.872737 1.863496 0.1242819E+06
88 -6.174131 2.949852 1.660037 0.1242817E+06
89 -3.425198 0.786900 3.822558 0.1242821E+06
90 -0.457972 3.194693 4.935624 0.1242814E+06
91 -1.128027 6.670077 3.340296 0.1242818E+06
92 -1.762323 7.177800 -3.460762 0.1242816E+06
93 -0.773444 3.864024 -5.519589 0.1242819E+06
94 -2.716616 0.987931 -3.672211 0.1242818E+06
95 -6.118460 2.839194 -1.583042 0.1242817E+06
96 -5.175913 6.928043 -1.528868 0.1242819E+06
97 -3.377715 4.284072 0.003748 0.1242821E+06
98 -3.506031 -2.138124 -1.523112 0.1242821E+06
99 -2.808176 10.325435 -1.597578 0.1242820E+06
100 -3.725872 4.450337 -3.329980 0.1242809E+06
101 -0.592500 0.226729 7.058907 0.1242827E+06

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
102 -7.248934 4.546766 -2.703384 0.3257363E+00 -0.1705677E+01 0.6016669E+01 -0.6230073E+01 0.1858953E-02 0.1584911E+00 -0.7434014E+00 -0.5849104E+00
103 -6.918028 5.550625 -2.617413 0.1056417E-01 0.3815974E-01 0.3821003E-02 0.9184733E+00 0.1144723E+00 0.7820319E-02 -0.6100703E-02 0.1719616E-02
104 -7.018708 4.654227 3.006389 0.3225459E+00 -0.1694842E+01 0.5905328E+01 -0.6167888E+01 0.1136864E-02 0.1530928E+00 -0.7298962E+00 -0.5768033E+00
105 -6.583287 3.219324 -0.700170 0.1098300E+00 0.4315540E+00 0.5982450E+00 0.4022042E+01 0.5820169E-01 0.1442477E+00 -0.1806068E+00 -0.3635918E-01
106 -6.376970 5.107222 0.151924 0.4326343E-02 0.1605574E-01 0.4156265E-03 0.4930046E+00 0.1667039E+00 0.3005772E-02 -0.1997608E-02 0.1008164E-02
114 -3.048067 4.198271 -2.344618 0.4943904E-01 0.2075263E+00 0.1066986E+00 0.2211346E+01 0.2233997E-01 0.5370908E-01 -0.5553657E-01 -0.1827494E-02
115 -5.507398 3.868510 -1.636505 0.5553662E-01 0.2372613E+00 0.1381317E+00 0.2347931E+01 0.3866895E-01 0.6275494E-01 -0.6619454E-01 -0.3439604E-02
118 -5.483763 3.859079 1.740797 0.7348215E-01 0.3017174E+00 0.2543398E+00 0.2944303E+01 0.6336914E-02 0.8730072E-01 -0.9917208E-01 -0.1187136E-01
120 -3.623361 10.658520 -2.117907 0.1369585E+00 0.5518117E+00 0.1012083E+01 0.4544336E+01 0.1427393E+00 0.1964527E+00 -0.2549524E+00 -0.5849976E-01
121 -4.004919 10.543065 2.732560 0.3337208E+00 -0.1732251E+01 0.6298388E+01 -0.6387158E+01 0.5884772E-02 0.1722983E+00 -0.7776594E+00 -0.6053611E+00
122 -3.547182 0.657016 -3.963088 0.2206216E+00 0.8397634E+00 0.2657404E+01 0.6610025E+01 0.3457349E-01 0.3712463E+00 -0.5325517E+00 -0.1613054E+00
123 -4.002214 1.680739 3.232008 0.4937312E-01 0.2078816E+00 0.1075594E+00 0.2202663E+01 0.3770276E-02 0.5372582E-01 -0.5548123E-01 -0.1755410E-02
126 -2.679961 -0.052881 -3.120841 0.5784472E-01 0.2402919E+00 0.1533800E+00 0.2481116E+01 0.4653174E-01 0.6488997E-01 -0.6970698E-01 -0.4817009E-02
128 -2.744651 0.330097 4.276150 0.2192096E+00 0.8741218E+00 0.2709091E+01 0.6282613E+01 0.1037207E-01 0.3745107E+00 -0.5304909E+00 -0.1559802E+00
130 -2.162738 2.835412 -1.610545 0.3846574E-01 0.1232173E+00 0.6554309E-01 0.2451311E+01 0.1358438E-01 0.3312137E-01 -0.3543842E-01 -0.2317056E-02
131 -2.040754 2.378061 1.660239 0.8607129E-02 0.3591424E-01 0.2180662E-02 0.6936021E+00 0.6599582E+00 0.7023631E-02 -0.5068702E-02 0.1954928E-02
132 -2.697243 2.000325 -3.909192 0.1222500E+00 0.4996161E+00 0.7873325E+00 0.4153281E+01 0.6687885E-01 0.1697296E+00 -0.2145552E+00 -0.4482558E-01
135 -1.702373 5.058094 1.382313 0.1060783E-01 0.4435715E-01 0.3481475E-02 0.7955977E+00 0.3689177E+00 0.8863295E-02 -0.6637300E-02 0.2225994E-02
136 -1.417263 4.598124 -4.769929 0.4527112E-01 0.1829554E+00 0.8394544E-01 0.2165892E+01 0.5270230E-01 0.4700346E-01 -0.4826808E-01 -0.1264615E-02
140 -2.547452 4.558443 3.653769 0.8889475E-01 0.3198857E+00 0.3464921E+00 0.3814273E+01 0.7418472E-01 0.1041531E+00 -0.1283348E+00 -0.2418167E-01
144 -0.820139 1.601957 -5.592967 0.4772632E-02 0.1807901E-01 0.5152398E-03 0.5156658E+00 0.7754828E+00 0.3401616E-02 -0.2283479E-02 0.1118137E-02
145 -1.054922 4.064111 4.418895 0.5870803E-01 0.2394580E+00 0.1544415E+00 0.2551994E+01 0.5613690E-01 0.6537197E-01 -0.7087945E-01 -0.5507478E-02
146 -0.204731 2.304976 5.413518 0.1193573E+00 0.5096301E+00 0.7842890E+00 0.3912368E+01 0.2747709E-01 0.1680159E+00 -0.2086242E+00 -0.4060834E-01
147 0.586590 5.477496 4.557709 0.8201656E-02 0.3535213E-01 0.2273946E-02 0.6501797E+00 0.2644580E+00 0.6849741E-02 -0.4861448E-02 0.1988293E-02
148 -6.643065 5.583018 2.988914 0.1413909E-01 0.4918500E-01 0.7101604E-02 0.1158287E+01 0.8112546E-01 0.1057126E-01 -0.8846278E-02 0.1724986E-02
149 -5.681343 -1.597808 1.642673 0.1421164E+00 0.5661300E+00 0.1086268E+01 0.4710898E+01 0.1067801E+00 0.2054792E+00 -0.2694259E+00 -0.6394670E-01
152 -4.075213 3.330677 3.000927 0.1059360E+00 0.3662182E+00 0.4963941E+00 0.4462854E+01 0.9047833E-01 0.1291355E+00 -0.1667164E+00 -0.3758091E-01
153 -4.204357 3.519602 -2.991289 0.9460005E-01 0.3399360E+00 0.4004175E+00 0.3981392E+01 0.5247782E-01 0.1130484E+00 -0.1411129E+00 -0.2806444E-01
155 -4.105229 3.508266 0.004342 0.1119746E+00 0.4267277E+00 0.6040086E+00 0.4200764E+01 0.2964330E-01 0.1458122E+00 -0.1849425E+00 -0.3913030E-01
156 -3.708528 9.415339 -1.532687 0.3562319E-01 0.1525690E+00 0.5328134E-01 0.1741946E+01 0.3769082E-01 0.3650180E-01 -0.3486134E-01 0.1640458E-02
159 -3.241199 9.196885 1.592586 0.2845675E-01 0.1189163E+00 0.3053567E-01 0.1537024E+01 0.4580951E-01 0.2743510E-01 -0.2514112E-01 0.2293977E-02
161 -3.009363 1.765404 3.960822 0.1058168E+00 0.4147998E+00 0.5573514E+00 0.3932777E+01 0.6400301E-01 0.1371048E+00 -0.1705096E+00 -0.3340481E-01
162 -2.858256 4.108142 -0.777295 0.1987881E+00 0.7847668E+00 0.2183735E+01 0.5945518E+01 0.4326131E-01 0.3252047E+00 -0.4542177E+00 -0.1290130E+00
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277 -2.062000 0.670147 -4.259955 0.2235268E+00 0.8528056E+00 0.2732685E+01 0.6652412E+01 0.3369379E-01 0.3785182E+00 -0.5438350E+00 -0.1653168E+00
278 -2.000131 1.069041 1.357246 0.3407513E+00 -0.1798410E+01 0.6643222E+01 -0.6369720E+01 0.2087140E-01 0.1775720E+00 -0.8047464E+00 -0.6271744E+00
279 -4.122822 0.805821 4.442687 0.2241898E+00 0.8831794E+00 0.2816746E+01 0.6455414E+01 0.9910876E-02 0.3847503E+00 -0.5487057E+00 -0.1639554E+00
280 -1.439275 10.536670 1.492815 0.2336470E+00 0.8953344E+00 0.3016546E+01 0.6821737E+01 0.9575907E-02 0.4037114E+00 -0.5835892E+00 -0.1798778E+00
281 -4.403047 -1.079361 1.955807 0.1183512E+00 0.5451550E+00 0.8271886E+00 0.3606181E+01 0.1532265E-01 0.1727728E+00 -0.2092569E+00 -0.3648406E-01
282 -3.951665 -1.537789 0.737996 0.1208177E+00 0.4472081E+00 0.6981815E+00 0.4549755E+01 0.6905504E-01 0.1593133E+00 -0.2068246E+00 -0.4751130E-01
283 -3.779982 0.166947 3.115454 0.1450150E+00 0.6356758E+00 0.1215728E+01 0.4339094E+01 0.4386052E-02 0.2208734E+00 -0.2828278E+00 -0.6195440E-01
284 -3.052603 -1.532697 -2.113951 0.1893091E+00 0.8116562E+00 0.2086035E+01 0.5298995E+01 0.7522623E-01 0.3144828E+00 -0.4260516E+00 -0.1115688E+00
285 0.120501 -1.963208 6.779268 0.3319182E+00 -0.1705146E+01 0.6260816E+01 -0.6430383E+01 0.4044481E-02 0.1726732E+00 -0.7716329E+00 -0.5989597E+00
286 -0.263856 2.890224 4.055404 0.2039986E+00 0.8227848E+00 0.2332644E+01 0.5920690E+01 0.6257174E-01 0.3401080E+00 -0.4745198E+00 -0.1344118E+00
287 -0.347724 3.172604 -6.132362 0.1395914E+00 0.5463473E+00 0.1031343E+01 0.4737786E+01 0.1297594E+00 0.1989111E+00 -0.2612353E+00 -0.6232425E-01
288 -0.363141 3.579827 -4.726657 0.2225837E+00 0.8724089E+00 0.2766874E+01 0.6457268E+01 0.4680484E-01 0.3801256E+00 -0.5421489E+00 -0.1620233E+00
289 -4.913933 10.532734 -2.549102 0.3326011E+00 -0.1733339E+01 0.6286553E+01 -0.6347495E+01 0.1075586E-02 0.1695419E+00 -0.7724185E+00 -0.6028766E+00
290 -1.257847 1.500403 2.245953 0.3172691E+00 -0.1682711E+01 0.5797674E+01 -0.6043891E+01 0.2040472E-01 0.1433032E+00 -0.7072842E+00 -0.5639810E+00
291 -2.984409 -2.912472 -1.468300 0.2260153E+00 0.8335181E+00 0.2719711E+01 0.6933105E+01 0.3550088E-02 0.3797059E+00 -0.5510322E+00 -0.1713263E+00
292 -6.689941 -0.666784 1.892360 0.3201776E+00 -0.1661887E+01 0.5823908E+01 -0.6213406E+01 0.3006847E-02 0.1532680E+00 -0.7220078E+00 -0.5687398E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
107 -6.117427 5.299439 2.618103 0.8827115E-02 0.3402931E-01 0.9236156E-03 0.7634687E+00 -0.1419090E+01 0.6754065E-02 -0.5000803E-02 0.1753263E-02
108 -6.388325 5.308178 -2.351389 0.7514348E-02 0.2891013E-01 0.6878232E-03 0.6871454E+00 -0.1466382E+01 0.5646083E-02 -0.4064633E-02 0.1581450E-02
109 -6.102803 5.022066 -0.221400 0.3952184E-02 0.1519133E-01 0.1949479E-03 0.4481388E+00 -0.1494657E+01 0.2815548E-02 -0.1833263E-02 0.9822848E-03
110 -6.131157 5.022098 0.435432 0.4111941E-02 0.1588279E-01 0.2351145E-03 0.4578936E+00 -0.1672828E+01 0.2950157E-02 -0.1929618E-02 0.1020539E-02
112 -3.385076 8.002725 -2.398560 0.7923496E-02 0.3417514E-01 0.8304645E-03 0.6349862E+00 -0.1323820E+01 0.6600054E-02 -0.4656323E-02 0.1943731E-02
113 -5.234745 0.866071 2.251489 0.4547026E-02 0.1901872E-01 0.3424199E-03 0.4521794E+00 -0.1707474E+01 0.3528115E-02 -0.2301550E-02 0.1226565E-02
116 -4.878739 3.773016 -0.885920 0.2603081E-01 0.9543707E-01 0.1312931E-01 0.1650855E+01 -0.5148919E+01 0.2247088E-01 -0.2108249E-01 0.1388390E-02
117 -4.319726 5.816219 -0.872243 0.2235450E-01 0.7898323E-01 0.6538982E-02 0.1547699E+01 -0.1881944E+01 0.1825730E-01 -0.1676879E-01 0.1488507E-02
119 -3.632282 4.383909 -1.768768 0.2730397E-01 0.9447654E-01 0.1102310E-01 0.1805782E+01 -0.2433000E+01 0.2285459E-01 -0.2209005E-01 0.7645425E-03
124 -3.619037 2.149094 3.445090 0.3364144E-01 0.1391730E+00 0.1979653E-01 0.1735864E+01 -0.1811714E+01 0.3326157E-01 -0.3172987E-01 0.1531691E-02
125 -1.470044 1.484200 4.871795 0.5429683E-02 0.2093126E-01 0.3048401E-03 0.5522155E+00 -0.1307033E+01 0.3970150E-02 -0.2707486E-02 0.1262665E-02
127 -2.709581 -0.134055 1.275193 0.4400862E-02 0.2031649E-01 0.3991627E-03 0.4008613E+00 -0.1767065E+01 0.3725419E-02 -0.2371715E-02 0.1353704E-02
129 -2.467760 2.843850 -2.565926 0.9591082E-02 0.3935719E-01 0.1159435E-02 0.7580568E+00 -0.1379674E+01 0.7802655E-02 -0.5766014E-02 0.2036641E-02
133 -1.590053 2.107290 3.150142 0.1070266E-01 0.4630904E-01 0.1888818E-02 0.7734525E+00 -0.1571444E+01 0.9210584E-02 -0.6843907E-02 0.2366677E-02
134 -0.961320 1.917848 -5.250132 0.4536916E-02 0.1630169E-01 0.2751895E-03 0.5255918E+00 -0.2090032E+01 0.3073949E-02 -0.2072477E-02 0.1001473E-02
137 -1.892133 3.985721 -4.525163 0.2174554E-01 0.8368008E-01 0.5622290E-02 0.1395109E+01 -0.1450470E+01 0.1881096E-01 -0.1670191E-01 0.2109054E-02
138 -2.070257 5.311773 1.021365 0.9218696E-02 0.3839787E-01 0.1461924E-02 0.7273698E+00 -0.1800649E+01 0.7563371E-02 -0.5527276E-02 0.2036095E-02
139 -1.852080 5.045005 2.180166 0.7010295E-02 0.2896803E-01 0.5327163E-03 0.6108314E+00 -0.1173737E+01 0.5565279E-02 -0.3888551E-02 0.1676728E-02
141 -0.810016 5.796188 -4.746210 0.1192881E-01 0.5465518E-01 0.2351918E-02 0.7851939E+00 -0.1433338E+01 0.1089732E-01 -0.8130841E-02 0.2766477E-02
142 0.027067 5.293234 4.409724 0.6756473E-02 0.2862517E-01 0.7140729E-03 0.5812976E+00 -0.1559601E+01 0.5464184E-02 -0.3772076E-02 0.1692108E-02
143 -3.538602 4.226636 1.817672 0.2631841E-01 0.9152988E-01 0.9670780E-02 0.1753139E+01 -0.2140304E+01 0.2194101E-01 -0.2099954E-01 0.9414657E-03
150 -4.164038 -1.951074 -0.265238 0.4348346E-01 0.1669893E+00 0.3217959E-01 0.2218867E+01 -0.2171122E+01 0.4327018E-01 -0.4479303E-01 -0.1522852E-02
151 -3.160857 7.773987 -0.463541 0.3467375E-02 0.1353664E-01 0.1286011E-03 0.4043618E+00 -0.1301404E+01 0.2484178E-02 -0.1584195E-02 0.8999827E-03
154 -2.940859 7.717935 2.359315 0.7044243E-02 0.2982154E-01 0.6498012E-03 0.5981457E+00 -0.1355075E+01 0.5713492E-02 -0.3971597E-02 0.1741894E-02
157 -3.909105 9.001889 0.090002 0.4264166E-02 0.1682525E-01 0.1747151E-03 0.4592424E+00 -0.1104632E+01 0.3126160E-02 -0.2046009E-02 0.1080151E-02
160 -1.637301 6.701203 -0.177163 0.4702303E-02 0.2052991E-01 0.4475146E-03 0.4430068E+00 -0.2160484E+01 0.3800606E-02 -0.2468733E-02 0.1331872E-02
166 -2.600156 6.227438 1.524869 0.9356963E-02 0.3827513E-01 0.1139716E-02 0.7480340E+00 -0.1418688E+01 0.7572151E-02 -0.5575519E-02 0.1996632E-02
167 -2.293149 5.783941 3.360859 0.3414025E-01 0.1445204E+00 0.2428242E-01 0.1713149E+01 -0.2266687E+01 0.3440277E-01 -0.3267544E-01 0.1727326E-02
168 -2.728758 5.985349 -3.409924 0.4277192E-01 0.1819907E+00 0.4772261E-01 0.1980745E+01 -0.5875413E+01 0.4535167E-01 -0.4520565E-01 0.1460126E-03
171 -1.810589 8.490094 -1.652880 0.1523490E-01 0.7382218E-01 0.4495820E-02 0.8739616E+00 -0.1486109E+01 0.1499194E-01 -0.1152833E-01 0.3463609E-02
174 -2.577342 9.995041 0.046258 0.4344446E-01 0.1703661E+00 0.3673849E-01 0.2171638E+01 -0.2758196E+01 0.4380991E-01 -0.4502829E-01 -0.1218384E-02
182 -4.636924 6.485334 -0.143888 0.2511288E-01 0.9100086E-01 0.1056667E-01 0.1630780E+01 -0.2884031E+01 0.2135024E-01 -0.1995027E-01 0.1399974E-02
183 -2.654765 6.544438 -1.304804 0.5574280E-02 0.2315281E-01 0.4147269E-03 0.5215837E+00 -0.1411578E+01 0.4361974E-02 -0.2935745E-02 0.1426229E-02
193 -5.901420 3.108800 -0.052547 0.4070266E-01 0.1596638E+00 0.3672061E-01 0.2078633E+01 -0.5511064E+01 0.4043908E-01 -0.4096220E-01 -0.5231213E-03
196 -4.921746 3.549837 2.169676 0.4075013E-01 0.1690242E+00 0.3653261E-01 0.1967339E+01 -0.2900161E+01 0.4202603E-01 -0.4179601E-01 0.2300205E-03
207 -4.238289 5.700705 1.093542 0.2489534E-01 0.8980442E-01 0.8725688E-02 0.1628717E+01 -0.1965840E+01 0.2106182E-01 -0.1967253E-01 0.1389286E-02
208 -4.218230 5.600774 2.301253 0.4074633E-01 0.1648397E+00 0.3783667E-01 0.2016967E+01 -0.4158600E+01 0.4132646E-01 -0.4144300E-01 -0.1165329E-03
215 -3.049956 7.832047 0.410695 0.3410334E-02 0.1321862E-01 0.1252786E-03 0.4027991E+00 -0.1321073E+01 0.2424955E-02 -0.1545256E-02 0.8796996E-03
222 -1.706170 3.591114 4.260322 0.2620221E-01 0.1061654E+00 0.1012674E-01 0.1500352E+01 -0.1593789E+01 0.2433113E-01 -0.2212091E-01 0.2210220E-02
225 -1.553590 7.364491 0.191487 0.3987516E-02 0.1750121E-01 0.3135833E-03 0.3948049E+00 -0.2059440E+01 0.3204767E-02 -0.2034231E-02 0.1170536E-02
227 -5.022122 3.671118 -2.073922 0.3850302E-01 0.1566289E+00 0.3099496E-01 0.1931520E+01 -0.2767388E+01 0.3871031E-01 -0.3826340E-01 0.4469167E-03
228 -4.785032 3.754791 0.899911 0.2715406E-01 0.1012035E+00 0.1545221E-01 0.1670356E+01 -0.7797933E+01 0.2391082E-01 -0.2252077E-01 0.1390048E-02
229 -4.420502 5.830427 -2.126365 0.4139895E-01 0.1719404E+00 0.3722838E-01 0.1985565E+01 -0.2672896E+01 0.4288169E-01 -0.4277828E-01 0.1034143E-03
235 -2.248041 2.527288 2.394111 0.5795602E-02 0.2402000E-01 0.3666034E-03 0.5364604E+00 -0.1216706E+01 0.4540241E-02 -0.3075482E-02 0.1464759E-02
236 -2.357197 0.524530 -0.018448 0.1651835E-02 0.5916412E-02 0.2571718E-04 0.2688433E+00 -0.1359106E+01 0.1052343E-02 -0.6255833E-03 0.4267598E-03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
111 -5.735718 4.897865 0.070558 0.3637376E-02 0.1443073E-01 0.8815985E-04 0.4108076E+00 -0.3512255E+00 0.2652132E-02 -0.1696582E-02 0.9555503E-03
158 -3.433006 7.983160 0.023548 0.2998553E-02 0.1193701E-01 0.5423055E-04 0.3599460E+00 -0.2315058E+00 0.2168529E-02 -0.1352807E-02 0.8157223E-03
198 -2.543010 7.608315 0.968920 0.2640498E-02 0.1061095E-01 0.4883528E-04 0.3275936E+00 -0.3229540E+00 0.1913328E-02 -0.1173919E-02 0.7394092E-03
205 -2.928556 7.553568 -1.108791 0.2871441E-02 0.1215524E-01 0.6109237E-04 0.3288640E+00 -0.5039825E+00 0.2192432E-02 -0.1346055E-02 0.8463772E-03
233 -2.441114 5.477103 1.616353 0.6518814E-02 0.2770945E-01 0.3089565E-03 0.5657175E+00 -0.6613517E+00 0.5271396E-02 -0.3615430E-02 0.1655966E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 271 1 63 1.901445 1.902981 23
2 104 1 84 0.991879 0.992107 23
3 159 2 60 2.566002 2.566284 29
4 206 2 62 1.764100 1.764328 27
5 216 3 51 0.980367 0.980480 21
6 255 4 45 0.978008 0.978101 18
7 281 5 61 1.973303 1.973514 23
8 283 5 64 1.894910 1.895012 22
9 199 6 62 1.744392 1.744415 22
10 148 6 84 2.173934 2.183046 29
11 251 7 79 1.738699 1.738739 22
12 103 7 90 2.296420 2.309076 29
13 241 8 61 1.871146 1.871525 24
14 240 8 81 2.151089 2.151428 25
15 175 9 60 2.085084 2.085480 27
16 254 9 82 1.888455 1.889029 27
17 126 10 75 2.271423 2.271683 27
18 284 10 81 1.796953 1.797614 23
19 262 11 78 1.909579 1.911112 26
20 102 11 90 0.988781 0.989007 22
21 115 12 78 2.312993 2.313267 27
22 203 12 79 2.130519 2.130863 25
23 211 12 80 2.354043 2.354157 30
24 247 12 83 2.067184 2.067265 25
25 248 13 35 0.978399 0.978492 19
26 221 13 72 1.977457 1.979778 24
27 212 14 50 3.058234 3.060063 35
28 253 14 62 2.426348 2.427097 27
29 191 14 79 2.552098 2.553266 29
30 230 14 80 1.840462 1.840719 23
31 169 14 87 1.911792 1.921530 30
32 147 15 34 2.929875 2.939090 36
33 188 15 69 1.713765 1.713771 21
34 220 16 60 1.847188 1.847546 24
35 224 16 69 2.084343 2.084660 25
36 194 17 63 2.195547 2.196024 25
37 192 17 78 2.110562 2.111150 25
38 155 17 80 2.026633 2.027183 25
39 122 18 75 1.749096 1.749327 23
40 200 19 79 1.769809 1.770195 24
41 156 19 82 2.469925 2.470092 28
42 282 20 61 1.999134 1.999331 23
43 274 20 81 1.944039 1.944594 27
44 209 20 93 3.225670 3.277145 35
45 179 21 59 0.991828 0.992004 21
46 177 21 75 1.972119 1.972803 27
47 178 21 85 2.987600 3.001658 36
48 231 22 58 2.063293 2.063467 25
49 238 22 62 1.975248 1.975641 25
50 213 22 69 2.314636 2.314987 27
51 272 23 78 1.719926 1.719958 23
52 210 24 58 1.977465 1.977648 27
53 161 24 64 2.043629 2.044076 26
54 181 24 65 2.376624 2.376891 29
55 144 25 39 3.282783 3.315100 37
56 287 25 72 1.931293 1.932151 23
57 189 25 89 0.980046 0.980272 21
58 226 26 78 1.872840 1.873562 24
59 153 26 83 2.101569 2.102056 27
60 279 27 64 1.740352 1.740366 22
61 250 28 60 1.979581 1.979946 24
62 173 28 82 2.053118 2.053384 30
63 219 28 99 1.505768 1.507099 23
64 246 29 58 1.716898 1.716902 21
65 286 30 65 1.777417 1.777973 22
66 187 30 86 1.741420 1.746609 24
67 106 31 32 3.348339 3.360173 35
68 197 31 62 1.977260 1.977983 24
69 252 31 79 1.913235 1.913879 26
70 263 32 63 1.896157 1.896881 26
71 105 32 78 2.031357 2.031852 25
72 291 33 81 1.738500 1.738515 22
73 237 34 65 1.730442 1.730549 24
74 243 36 81 1.960391 1.961691 25
75 273 36 95 0.981032 0.981149 21
76 234 37 82 1.726405 1.726424 25
77 120 38 82 1.939785 1.941251 25
78 289 38 96 0.982741 0.982889 19
79 277 39 75 1.742119 1.742233 22
80 130 40 59 1.758495 1.765322 24
81 162 40 80 1.789840 1.789924 24
82 114 40 83 2.353083 2.353624 27
83 264 41 83 1.715565 1.715571 21
84 214 42 70 2.110073 2.110336 27
85 204 42 79 2.063337 2.063579 25
86 232 42 83 2.058355 2.058475 24
87 140 43 58 2.127705 2.127836 27
88 145 43 65 2.273025 2.273103 31
89 184 43 69 1.956836 1.956940 25
90 218 44 70 1.948813 1.949461 26
91 172 44 82 1.974591 1.975762 28
92 223 45 65 1.997203 1.999450 25
93 257 46 69 1.944065 1.946078 23
94 217 46 94 0.979753 0.979916 18
95 135 47 56 2.881910 2.892923 33
96 258 47 69 1.921344 1.923126 23
97 186 47 87 0.992914 0.993076 22
98 245 48 58 2.076328 2.076405 24
99 202 48 62 2.177596 2.177865 25
100 118 48 63 2.200821 2.201136 26
101 244 48 80 2.357834 2.357927 27
102 267 49 70 1.861973 1.863454 23
103 260 49 100 1.046911 1.047024 17
104 256 50 70 1.879900 1.881596 26
105 170 50 87 2.756177 2.942243 35
106 268 50 99 1.039537 1.039605 17
107 185 51 70 1.955576 1.957625 27
108 249 52 70 2.001359 2.001746 24
109 136 52 72 2.386350 2.386446 29
110 165 52 83 2.038116 2.038215 25
111 259 53 72 1.775614 1.775866 23
112 239 53 100 1.471976 1.474088 22
113 288 54 72 1.743977 1.744394 23
114 180 55 72 2.521663 2.521858 29
115 132 55 75 1.977642 1.978224 27
116 201 55 83 2.047098 2.047356 24
117 164 56 58 2.392098 2.392778 29
118 163 56 80 1.763831 1.763931 25
119 131 56 93 3.014366 3.016527 33
120 176 57 60 1.951065 1.952653 29
121 121 57 91 0.981922 0.982067 19
122 152 58 67 2.061689 2.062103 25
123 280 60 76 1.723597 1.723622 23
124 149 61 77 1.924512 1.925916 25
125 242 61 98 1.729287 1.729313 23
126 195 63 67 1.983928 1.984527 25
127 261 63 71 1.737343 1.737517 22
128 123 64 67 2.347295 2.347766 27
129 128 64 68 1.747531 1.747613 26
130 275 64 93 2.464107 2.465505 27
131 146 65 73 1.976406 1.977060 27
132 269 66 97 1.738992 1.739048 23
133 265 68 97 2.877990 2.880103 32
134 190 71 92 1.787628 1.791224 25
135 270 73 97 1.893753 1.894243 23
136 266 74 97 1.740252 1.740308 25
137 292 77 92 0.994972 0.995126 20
138 278 85 93 0.977434 0.977595 21
139 290 86 93 1.001117 1.001424 18
140 276 88 97 1.931168 1.932198 25
141 285 88 101 0.981609 0.981838 20


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