GENERAL INFO

Title: /Mo Mo18O65-17H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115606
Program: ADF 2019
Author: Buils, Jordi
Formula: H17Mo18O65
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: -5

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 -522.8268 eV
Kinetic Energy -239.1082 eV
Coulomb (Steric+OrbInt) Energy 580.0530 eV
XC Energy -523.3219 eV
Solvation -25.4746 eV
Total Bonding Energy -730.6786 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071738
Orthogonalized Fragments: 0.00061359497398
SCF: 0.00031948592143

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
48.85697877 -64.35548832 -36.78760426 88.78040931

Quadrupole moment

XX YY ZZ XY XZ YZ
269.00582162 108.22136233 -4.94650476 -178.97797957 -11.53534995 -90.02784205

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 10.347072 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.671 43.972 444.506 538.150
Internal Energy (kcal.mol-1): 0.889 0.889 310.458 312.235
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 397.771 403.732
G (kJ.mol-1 // kcal.mol-1) -69862.2 // -16697.5

QTAIM

Geometry in the CP search

Atom x y z
O -7.355234 4.002151 2.865544
O -4.348957 8.556449 1.694679
O -4.247535 -0.278777 2.392600
O -6.328018 6.962642 2.968971
O -6.516015 7.003011 -2.645633
O -5.307831 -2.478529 -0.361816
O -3.378475 10.911347 0.065445
O -2.614289 -1.083850 -2.583996
O -7.368531 3.854484 -2.736221
O -4.942266 4.842109 -1.701654
O -2.300121 3.817238 -6.520070
O -3.446361 6.143567 0.124231
O 0.325867 6.822218 4.044424
O -1.627267 8.560202 2.554444
O -4.822023 2.815863 0.018143
O -4.294753 0.341049 -4.138122
O -4.508503 8.599688 -1.491327
O -3.263725 -1.302800 0.208884
O -2.163479 1.242183 -1.735438
O -3.492911 6.254004 2.938718
O -6.804546 1.289841 -1.604611
O -2.754553 2.647557 4.129391
O 0.089581 2.389599 -6.488722
O -4.663141 2.668907 -2.699779
O -4.848980 0.803323 4.948748
O -1.867554 9.044388 -0.230140
O -4.719692 4.562730 4.724046
O -0.218874 2.814332 3.142069
O -6.002333 6.780371 0.148658
O -7.105187 3.632756 0.030884
O -2.547492 -3.632382 -1.352805
O 0.856973 4.245712 5.284610
O -4.868452 -2.662386 -2.841428
O -1.521722 11.494609 -1.948271
O -4.194941 10.991713 -2.679302
O -1.526689 0.346764 -4.688644
O -2.433114 3.935161 -1.392464
O -4.777220 4.698968 -4.619056
O -3.575990 6.422702 -2.780165
O -1.784395 4.917511 4.033228
O -2.095368 8.955561 -2.891247
O -1.661932 3.461638 6.407714
O -2.174920 7.642687 4.938234
O -0.952268 6.272218 1.635287
O -4.944239 4.746348 1.799489
O 0.039988 7.006571 -4.079522
O -1.110675 7.039190 -1.590486
O -2.507262 7.781661 -5.028497
O -1.952498 5.218165 -3.971527
O 0.164692 5.200376 -5.816312
O -0.000161 3.191927 -3.838588
O -2.653587 2.857478 -4.088818
O -2.459065 3.807776 1.407200
O -3.359541 10.888224 2.733713
O 1.206011 0.509212 8.222958
O -4.693495 2.574215 2.707486
O -2.326884 -0.161429 4.581754
O -6.942398 1.410137 1.771664
O 0.199452 1.468762 5.530549
O -1.602492 0.210489 7.763459
O -0.830733 11.044981 1.574806
O -6.659298 -1.348289 1.797830
O 0.278979 -1.481900 6.374090
O -1.831224 0.967760 2.031365
O -4.451458 -3.208549 2.261762
H -2.867739 8.689140 -4.942662
H -2.574512 3.175979 6.201680
H -3.089243 3.331307 -6.207035
H -2.077157 2.223099 -1.613095
H -7.095739 4.954074 2.970124
H -2.202092 1.092008 1.135334
H -1.276294 1.774275 2.249558
H -1.726677 6.426641 1.037079
H 0.680826 1.793897 -5.983053
H -7.201247 4.828165 -2.778973
H -4.273934 10.540806 2.648046
H -6.854841 -0.373377 1.781129
H -3.059789 7.990756 4.702469
H -5.719101 -2.826818 -2.381084
H -4.968124 10.386764 -2.633919
H -1.401744 7.789789 -0.935024
H 0.196063 6.306945 -4.842076
Mo -3.691825 4.237012 3.387538
Mo -2.168041 9.958772 1.496335
Mo -4.844712 -1.804227 1.330427
Mo -4.990987 6.920699 1.847333
Mo -6.290358 3.015067 1.634839
Mo -3.536859 0.808152 3.799943
Mo -0.421137 3.142082 4.879121
Mo -1.290448 6.698249 3.483714
Mo -1.683501 7.120013 -3.381075
Mo -0.707117 3.727231 -5.342529
Mo -2.745739 0.941215 -3.594004
Mo -6.169700 2.889114 -1.603925
Mo -5.159187 6.954673 -1.558003
Mo -3.447913 4.306516 0.035522
Mo -3.517465 -2.195134 -1.495274
Mo -2.733722 10.315721 -1.596584
Mo -3.705288 4.434104 -3.305281
Mo -0.015223 0.159304 6.982457

Total CPs

Type CP Number
3,-3 100
3,-1 142
3,+3 6
3,+1 49

CP type: (3,-3) Atom

CP # x y z rho
1 -7.355234 4.002151 2.865544 0.3188970E+03
2 -4.348957 8.556449 1.694679 0.3194207E+03
3 -4.247535 -0.278777 2.392600 0.3189991E+03
4 -6.328018 6.962642 2.968971 0.3195050E+03
5 -6.516015 7.003011 -2.645633 0.3195236E+03
6 -5.307831 -2.478529 -0.361816 0.3192323E+03
7 -3.378475 10.911347 0.065445 0.3192374E+03
8 -2.614289 -1.083850 -2.583996 0.3192567E+03
9 -7.368531 3.854484 -2.736221 0.3188934E+03
10 -4.942266 4.842109 -1.701654 0.3190056E+03
11 -2.300121 3.817238 -6.520070 0.3188550E+03
12 -3.446361 6.143567 0.124231 0.3192596E+03
13 0.325867 6.822218 4.044424 0.3196371E+03
14 -1.627267 8.560202 2.554444 0.3191318E+03
15 -4.822023 2.815863 0.018143 0.3190896E+03
16 -4.294753 0.341049 -4.138122 0.3195262E+03
17 -4.508503 8.599688 -1.491327 0.3193608E+03
18 -3.263725 -1.302800 0.208884 0.3192284E+03
19 -2.163479 1.242183 -1.735438 0.3188883E+03
20 -3.492911 6.254004 2.938718 0.3190413E+03
21 -6.804546 1.289841 -1.604611 0.3196307E+03
22 -2.754553 2.647557 4.129391 0.3190925E+03
23 0.089581 2.389599 -6.488722 0.3188594E+03
24 -4.663141 2.668907 -2.699779 0.3193034E+03
25 -4.848980 0.803323 4.948748 0.3195013E+03
26 -1.867554 9.044388 -0.230140 0.3190412E+03
27 -4.719692 4.562730 4.724046 0.3196479E+03
28 -0.218874 2.814332 3.142069 0.3193757E+03
29 -6.002333 6.780371 0.148658 0.3191543E+03
30 -7.105187 3.632756 0.030884 0.3192305E+03
31 -2.547492 -3.632382 -1.352805 0.3194933E+03
32 0.856973 4.245712 5.284610 0.3195149E+03
33 -4.868452 -2.662386 -2.841428 0.3188685E+03
34 -1.521722 11.494609 -1.948271 0.3195648E+03
35 -4.194941 10.991713 -2.679302 0.3188836E+03
36 -1.526689 0.346764 -4.688644 0.3195165E+03
37 -2.433114 3.935161 -1.392464 0.3193337E+03
38 -4.777220 4.698968 -4.619056 0.3196616E+03
39 -3.575990 6.422702 -2.780165 0.3189948E+03
40 -1.784395 4.917511 4.033228 0.3191325E+03
41 -2.095368 8.955561 -2.891247 0.3191212E+03
42 -1.661932 3.461638 6.407714 0.3188534E+03
43 -2.174920 7.642687 4.938234 0.3188840E+03
44 -0.952268 6.272218 1.635287 0.3189108E+03
45 -4.944239 4.746348 1.799489 0.3189981E+03
46 0.039988 7.006571 -4.079522 0.3189658E+03
47 -1.110675 7.039190 -1.590486 0.3189912E+03
48 -2.507262 7.781661 -5.028497 0.3189139E+03
49 -1.952498 5.218165 -3.971527 0.3191045E+03
50 0.164692 5.200376 -5.816312 0.3193313E+03
51 -0.000161 3.191927 -3.838588 0.3195240E+03
52 -2.653587 2.857478 -4.088818 0.3190801E+03
53 -2.459065 3.807776 1.407200 0.3194511E+03
54 -3.359541 10.888224 2.733713 0.3188718E+03
55 1.206011 0.509212 8.222958 0.3193469E+03
56 -4.693495 2.574215 2.707486 0.3191399E+03
57 -2.326884 -0.161429 4.581754 0.3195451E+03
58 -6.942398 1.410137 1.771664 0.3195200E+03
59 0.199452 1.468762 5.530549 0.3189700E+03
60 -1.602492 0.210489 7.763459 0.3193737E+03
61 -0.830733 11.044981 1.574806 0.3195631E+03
62 -6.659298 -1.348289 1.797830 0.3188457E+03
63 0.278979 -1.481900 6.374090 0.3193494E+03
64 -1.831224 0.967760 2.031365 0.3185438E+03
65 -4.451458 -3.208549 2.261762 0.3195412E+03
66 -2.867739 8.689140 -4.942662 0.4646851E+00
67 -2.574512 3.175979 6.201680 0.4707072E+00
68 -3.089243 3.331307 -6.207035 0.4689532E+00
69 -2.077157 2.223099 -1.613095 0.4521716E+00
70 -7.095739 4.954074 2.970124 0.4443004E+00
71 -2.202092 1.092008 1.135334 0.4690356E+00
72 -1.276294 1.774275 2.249558 0.4328461E+00
73 -1.726677 6.426641 1.037079 0.4483983E+00
74 0.680826 1.793897 -5.983053 0.4655003E+00
75 -7.201247 4.828165 -2.778973 0.4495495E+00
76 -4.273934 10.540806 2.648046 0.4619760E+00
77 -6.854841 -0.373377 1.781129 0.4449722E+00
78 -3.059789 7.990756 4.702469 0.4655961E+00
79 -5.719101 -2.826818 -2.381084 0.4661958E+00
80 -4.968124 10.386764 -2.633919 0.4598186E+00
81 -1.401744 7.789789 -0.935024 0.4004748E+00
82 0.196063 6.306945 -4.842076 0.3947578E+00
83 -3.691825 4.237012 3.387538 0.1242808E+06
84 -2.168041 9.958772 1.496335 0.1242820E+06
85 -4.844712 -1.804227 1.330427 0.1242823E+06
86 -4.990987 6.920699 1.847333 0.1242819E+06
87 -6.290358 3.015067 1.634839 0.1242817E+06
88 -3.536859 0.808152 3.799943 0.1242821E+06
89 -0.421137 3.142082 4.879121 0.1242818E+06
90 -1.290448 6.698249 3.483714 0.1242818E+06
91 -1.683501 7.120013 -3.381075 0.1242815E+06
92 -0.707117 3.727231 -5.342529 0.1242818E+06
93 -2.745739 0.941215 -3.594004 0.1242818E+06
94 -6.169700 2.889114 -1.603925 0.1242817E+06
95 -5.159187 6.954673 -1.558003 0.1242819E+06
96 -3.447913 4.306516 0.035522 0.1242821E+06
97 -3.517465 -2.195134 -1.495274 0.1242821E+06
98 -2.733722 10.315721 -1.596584 0.1242820E+06
99 -3.705288 4.434104 -3.305281 0.1242809E+06
100 -0.015223 0.159304 6.982457 0.1242828E+06

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
101 -6.808642 -0.590574 1.782754 0.3206576E+00 -0.1663888E+01 0.5842464E+01 -0.6221452E+01 0.3165700E-02 0.1540103E+00 -0.7239924E+00 -0.5699821E+00
102 -6.777017 5.659592 2.929766 0.1498391E-01 0.5171921E-01 0.8037989E-02 0.1213398E+01 0.7472409E-01 0.1123470E-01 -0.9539598E-02 0.1695102E-02
103 -6.438311 5.170124 0.099569 0.4423824E-02 0.1638663E-01 0.4378147E-03 0.5013258E+00 0.1442298E+00 0.3073398E-02 -0.2050139E-02 0.1023259E-02
108 -5.540502 3.905311 -1.654375 0.5605024E-01 0.2398698E+00 0.1414523E+00 0.2358306E+01 0.3669991E-01 0.6354856E-01 -0.6712967E-01 -0.3581113E-02
111 -4.216712 4.579690 -0.861437 0.5221983E-01 0.2106398E+00 0.1114815E+00 0.2386704E+01 0.1680536E-01 0.5605391E-01 -0.5944788E-01 -0.3393967E-02
113 -5.592656 3.916689 1.725316 0.7380717E-01 0.3033829E+00 0.2570569E+00 0.2949758E+01 0.5143705E-02 0.8785157E-01 -0.9985741E-01 -0.1200585E-01
115 -4.525856 -0.997335 1.892877 0.1250957E+00 0.5712688E+00 0.9221338E+00 0.3774362E+01 0.1629090E-01 0.1850521E+00 -0.2272870E+00 -0.4223490E-01
116 -2.602386 -0.059668 0.988424 0.4589481E-02 0.2040244E-01 0.6371533E-03 0.4280918E+00 0.3308573E+00 0.3764329E-02 -0.2428047E-02 0.1336282E-02
119 -3.648754 9.418766 -1.547627 0.3554966E-01 0.1520710E+00 0.5296192E-01 0.1741643E+01 0.3737789E-01 0.3638072E-01 -0.3474370E-01 0.1637023E-02
121 -3.155028 3.599279 -3.706672 0.1062756E+00 0.3885727E+00 0.5240653E+00 0.4228605E+01 0.8821883E-01 0.1332255E+00 -0.1693078E+00 -0.3608230E-01
123 -3.199203 3.393823 3.770243 0.1242430E+00 0.4534621E+00 0.7389745E+00 0.4701018E+01 0.1067424E+00 0.1643992E+00 -0.2154329E+00 -0.5103371E-01
126 -2.912624 4.106446 -0.729327 0.1983408E+00 0.7834432E+00 0.2173791E+01 0.5933248E+01 0.4244298E-01 0.3242556E+00 -0.4526505E+00 -0.1283948E+00
127 -3.063711 4.025518 2.348181 0.4658448E-01 0.1980287E+00 0.9490547E-01 0.2098716E+01 0.2610615E-01 0.5032171E-01 -0.5113624E-01 -0.8145269E-03
128 -3.051740 -1.588994 -2.077394 0.1888914E+00 0.8016775E+00 0.2061970E+01 0.5345240E+01 0.7596434E-01 0.3121612E+00 -0.4239030E+00 -0.1117418E+00
131 -2.395800 9.578492 -2.260092 0.1178940E+00 0.5177153E+00 0.7765120E+00 0.3772899E+01 0.5870244E-01 0.1676729E+00 -0.2059169E+00 -0.3824404E-01
132 -2.288435 9.642744 -0.883871 0.1048750E+00 0.3956650E+00 0.5148220E+00 0.4061993E+01 0.5637398E-01 0.1329103E+00 -0.1669044E+00 -0.3399410E-01
133 -2.805743 10.444279 0.743760 0.9271716E-01 0.3612480E+00 0.4036798E+00 0.3623052E+01 0.4418452E-01 0.1147422E+00 -0.1391724E+00 -0.2443018E-01
134 -2.823154 10.434710 2.133098 0.1335405E+00 0.5171499E+00 0.9241218E+00 0.4648914E+01 0.1267899E+00 0.1863660E+00 -0.2434446E+00 -0.5707857E-01
136 0.511292 5.505645 4.630965 0.8653920E-02 0.3702476E-01 0.2549948E-02 0.6789050E+00 0.2037749E+00 0.7218139E-02 -0.5180088E-02 0.2038051E-02
137 -6.869620 0.237983 1.775813 0.3382867E-01 0.1097186E+00 0.5319821E-01 0.2222327E+01 0.2250267E-02 0.2844603E-01 -0.2946242E-01 -0.1016390E-02
138 -5.796473 -1.531905 1.570687 0.1407078E+00 0.5617447E+00 0.1064829E+01 0.4669508E+01 0.1078001E+00 0.2029188E+00 -0.2654013E+00 -0.6248259E-01
139 -4.454133 -2.334744 -0.905555 0.8511350E-01 0.3286433E+00 0.3274282E+00 0.3453179E+01 0.3999210E-01 0.1020599E+00 -0.1219590E+00 -0.1989907E-01
140 -4.632252 -2.560726 1.831222 0.2310191E+00 0.8459427E+00 0.2840100E+01 0.7085196E+01 0.5088667E-02 0.3907267E+00 -0.5699677E+00 -0.1792410E+00
141 -4.792665 10.521060 -2.642058 0.3325991E+00 -0.1731993E+01 0.6281266E+01 -0.6352366E+01 0.1254852E-02 0.1697617E+00 -0.7725217E+00 -0.6027600E+00
147 -2.138379 1.141412 0.012317 0.2903380E-02 0.1079231E-01 0.2338207E-03 0.3772871E+00 0.3526865E-01 0.1968376E-02 -0.1238676E-02 0.7297008E-03
149 -3.522341 10.646079 -2.158215 0.1368611E+00 0.5504202E+00 0.1008893E+01 0.4550429E+01 0.1426883E+00 0.1960970E+00 -0.2545890E+00 -0.5849199E-01
150 -3.069145 10.615559 -0.705231 0.1616427E+00 0.6088214E+00 0.1353938E+01 0.5428961E+01 0.8214507E-01 0.2391897E+00 -0.3261741E+00 -0.8698436E-01
152 -2.227958 2.802915 -1.531874 0.3805053E-01 0.1214984E+00 0.6387004E-01 0.2441427E+01 0.1154811E-01 0.3260930E-01 -0.3484400E-01 -0.2234694E-02
153 -3.059371 4.179135 -2.300852 0.4974237E-01 0.2087578E+00 0.1081302E+00 0.2220827E+01 0.2177657E-01 0.5411025E-01 -0.5603105E-01 -0.1920803E-02
154 -1.403304 3.230003 2.269120 0.7492814E-02 0.3120737E-01 0.1635615E-02 0.6335256E+00 0.4772121E+00 0.6025007E-02 -0.4248170E-02 0.1776836E-02
155 -2.925710 4.041262 0.773845 0.2124262E+00 0.8425801E+00 0.2529461E+01 0.6185129E+01 0.5003490E-01 0.3575744E+00 -0.5045039E+00 -0.1469294E+00
158 -1.840438 6.123455 -3.692248 0.1165972E+00 0.4613951E+00 0.6850141E+00 0.4156108E+01 0.1149708E+00 0.1567995E+00 -0.1982503E+00 -0.4145074E-01
159 -2.334255 6.281219 0.734961 0.2411462E-01 0.8130288E-01 0.2260626E-01 0.1705983E+01 0.3052510E-01 0.1932970E-01 -0.1833368E-01 0.9960189E-03
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282 -4.797692 7.829867 -1.526433 0.2044315E+00 0.8551593E+00 0.2413400E+01 0.5716704E+01 0.3449985E-01 0.3462221E+00 -0.4786543E+00 -0.1324323E+00
283 -4.017360 -1.533305 0.736773 0.1198223E+00 0.4460519E+00 0.6893255E+00 0.4499083E+01 0.6978672E-01 0.1579597E+00 -0.2044064E+00 -0.4644669E-01
284 -1.118753 4.057738 4.441576 0.4355728E-01 0.1793620E+00 0.7857976E-01 0.2071655E+01 0.8675196E-01 0.4537600E-01 -0.4591150E-01 -0.5355080E-03
285 -2.127576 7.502257 -4.231664 0.1320863E+00 0.5197212E+00 0.9100130E+00 0.4542261E+01 0.1544226E+00 0.1849831E+00 -0.2400359E+00 -0.5505280E-01
286 -2.365903 3.240640 6.247029 0.3384007E+00 -0.1722715E+01 0.6395876E+01 -0.6573323E+01 0.5778320E-02 0.1847126E+00 -0.8001041E+00 -0.6153915E+00
287 0.546686 1.930806 -6.093575 0.3354563E+00 -0.1742080E+01 0.6424169E+01 -0.6406267E+01 0.4131339E-02 0.1746629E+00 -0.7848457E+00 -0.6101828E+00
288 -1.554904 6.393751 1.173172 0.3258422E+00 -0.1698711E+01 0.5960919E+01 -0.6259012E+01 0.6678295E-02 0.1598921E+00 -0.7444620E+00 -0.5845699E+00
289 -5.525295 -2.789351 -2.483392 0.3350049E+00 -0.1715698E+01 0.6341605E+01 -0.6490193E+01 0.1030987E-01 0.1780175E+00 -0.7849593E+00 -0.6069418E+00
290 -2.082717 10.947968 -1.785353 0.2314752E+00 0.9013299E+00 0.2994039E+01 0.6671707E+01 0.1029037E-01 0.4007804E+00 -0.5762282E+00 -0.1754479E+00
291 -0.866233 0.185304 7.402472 0.2085679E+00 0.7953003E+00 0.2348338E+01 0.6355668E+01 0.5783579E-02 0.3431611E+00 -0.4874971E+00 -0.1443360E+00
292 0.158113 6.463895 -4.671508 0.2688520E+00 -0.1190226E+01 0.3896839E+01 -0.6483945E+01 0.3071995E-02 0.1231857E+00 -0.5439278E+00 -0.4207421E+00
293 -2.097176 2.001290 -1.644684 0.3247311E+00 -0.1631282E+01 0.5764189E+01 -0.6480730E+01 0.7193149E-02 0.1686154E+00 -0.7450513E+00 -0.5764359E+00
294 -5.081572 -2.152625 0.424582 0.1615592E+00 0.6159147E+00 0.1371821E+01 0.5361819E+01 0.7579695E-01 0.2402534E+00 -0.3265281E+00 -0.8627473E-01
295 -4.066568 10.617554 2.664886 0.3337468E+00 -0.1728508E+01 0.6285256E+01 -0.6401820E+01 0.6318037E-02 0.1729819E+00 -0.7780910E+00 -0.6051090E+00
296 -2.859359 7.910887 4.752539 0.3358792E+00 -0.1743565E+01 0.6418249E+01 -0.6414265E+01 0.5851795E-02 0.1753928E+00 -0.7866770E+00 -0.6112841E+00
297 -2.786136 8.484912 -4.959892 0.3359581E+00 -0.1760326E+01 0.6484694E+01 -0.6355676E+01 0.6935926E-02 0.1727816E+00 -0.7856448E+00 -0.6128632E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
104 -5.782538 4.947264 0.040212 0.3673101E-02 0.1453799E-01 0.8833496E-04 0.4144737E+00 -0.3312376E+00 0.2674066E-02 -0.1713634E-02 0.9604319E-03
142 -2.915513 7.559856 -1.084374 0.2912384E-02 0.1234629E-01 0.6411832E-04 0.3315057E+00 -0.5278310E+00 0.2228252E-02 -0.1369930E-02 0.8583216E-03
144 -3.452576 8.012723 0.053250 0.2952814E-02 0.1173377E-01 0.5217370E-04 0.3569186E+00 -0.2580995E+00 0.2130128E-02 -0.1326814E-02 0.8033141E-03
169 -2.603813 7.621845 1.021614 0.2562460E-02 0.1022669E-01 0.4511607E-04 0.3233254E+00 -0.3224514E+00 0.1842221E-02 -0.1127770E-02 0.7144513E-03
221 -1.901522 2.846393 2.599839 0.5787674E-02 0.2465506E-01 0.2795489E-03 0.5214515E+00 -0.7584921E+00 0.4644861E-02 -0.3125956E-02 0.1518904E-02
229 -2.540603 5.522276 1.661620 0.6356073E-02 0.2703516E-01 0.2904700E-03 0.5559030E+00 -0.6307808E+00 0.5132065E-02 -0.3505340E-02 0.1626725E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
105 -6.187982 5.079998 0.403103 0.4172210E-02 0.1608703E-01 0.2373374E-03 0.4631778E+00 -0.1639025E+01 0.2991636E-02 -0.1961515E-02 0.1030121E-02
106 -5.373841 0.958651 2.184213 0.4762168E-02 0.2007654E-01 0.3802756E-03 0.4626637E+00 -0.1699713E+01 0.3733119E-02 -0.2447102E-02 0.1286016E-02
107 -5.045752 3.693566 -2.079853 0.3860830E-01 0.1570501E+00 0.3118554E-01 0.1935126E+01 -0.2772730E+01 0.3883801E-01 -0.3841349E-01 0.4245180E-03
109 -5.979122 3.164580 -0.056695 0.4086825E-01 0.1606116E+00 0.3756726E-01 0.2080398E+01 -0.6328247E+01 0.4069094E-01 -0.4122897E-01 -0.5380332E-03
110 -4.342435 5.826092 -0.877949 0.2276796E-01 0.8035230E-01 0.6848081E-02 0.1568514E+01 -0.1909105E+01 0.1864345E-01 -0.1719883E-01 0.1444621E-02
112 -3.321173 7.990589 -2.386204 0.7896953E-02 0.3398577E-01 0.8223985E-03 0.6349633E+00 -0.1325519E+01 0.6563451E-02 -0.4630458E-02 0.1932993E-02
114 -6.231023 5.362060 2.567436 0.9024962E-02 0.3479451E-01 0.9664448E-03 0.7747795E+00 -0.1418999E+01 0.6922337E-02 -0.5146048E-02 0.1776289E-02
117 -2.804308 -0.089402 1.226851 0.4441375E-02 0.2041101E-01 0.4023061E-03 0.4051455E+00 -0.1762751E+01 0.3746395E-02 -0.2390037E-02 0.1356358E-02
118 -2.557243 10.005682 0.073115 0.4307555E-01 0.1689946E+00 0.3554212E-01 0.2158365E+01 -0.2619112E+01 0.4336378E-01 -0.4447890E-01 -0.1115121E-02
120 -3.915737 9.031633 0.086532 0.4144111E-02 0.1626671E-01 0.1628116E-03 0.4529312E+00 -0.1105805E+01 0.3018107E-02 -0.1969535E-02 0.1048572E-02
122 -3.651963 4.265899 1.844937 0.2674855E-01 0.9350403E-01 0.1014129E-01 0.1763125E+01 -0.2156357E+01 0.2245314E-01 -0.2153028E-01 0.9228644E-03
124 -2.329790 2.580777 2.450403 0.6226853E-02 0.2612631E-01 0.4163869E-03 0.5558822E+00 -0.1183598E+01 0.4959517E-02 -0.3387455E-02 0.1572061E-02
125 -3.655771 4.383796 -1.740895 0.2735334E-01 0.9458317E-01 0.1105700E-01 0.1809186E+01 -0.2437927E+01 0.2289380E-01 -0.2214181E-01 0.7519907E-03
129 -4.207733 -1.959457 -0.253380 0.4398770E-01 0.1691260E+00 0.3394967E-01 0.2233339E+01 -0.2295956E+01 0.4392583E-01 -0.4557016E-01 -0.1644324E-02
130 -1.764648 8.458653 -1.589931 0.1512838E-01 0.7322288E-01 0.4417827E-02 0.8708710E+00 -0.1484671E+01 0.1486080E-01 -0.1141588E-01 0.3444920E-02
135 -1.485888 1.385322 4.761296 0.4250430E-02 0.1594436E-01 0.1962341E-03 0.4820152E+00 -0.1405014E+01 0.2977620E-02 -0.1969149E-02 0.1008471E-02
143 -3.154107 7.784508 -0.449518 0.3489453E-02 0.1364168E-01 0.1312385E-03 0.4055158E+00 -0.1305778E+01 0.2504109E-02 -0.1597799E-02 0.9063098E-03
145 -3.094166 7.858899 0.441421 0.3324395E-02 0.1283101E-01 0.1163511E-03 0.3976858E+00 -0.1308601E+01 0.2351114E-02 -0.1494476E-02 0.8566377E-03
146 -3.047279 7.758316 2.399542 0.6981503E-02 0.2954546E-01 0.6389951E-03 0.5947996E+00 -0.1357083E+01 0.5656477E-02 -0.3926590E-02 0.1729887E-02
148 -1.221777 0.152398 5.675090 0.5713330E-02 0.2032832E-01 0.4880689E-03 0.6189570E+00 -0.4947992E+01 0.3912318E-02 -0.2742557E-02 0.1169762E-02
151 -0.120361 5.274531 4.469412 0.6565430E-02 0.2729979E-01 0.6172029E-03 0.5810664E+00 -0.1491564E+01 0.5210924E-02 -0.3596899E-02 0.1614025E-02
156 -1.983462 5.085239 2.258501 0.6926750E-02 0.2862573E-01 0.5214909E-03 0.6059068E+00 -0.1165723E+01 0.5493643E-02 -0.3830854E-02 0.1662789E-02
157 -2.465203 5.808739 3.436275 0.3456128E-01 0.1452149E+00 0.2565571E-01 0.1740144E+01 -0.2526055E+01 0.3473143E-01 -0.3315914E-01 0.1572292E-02
160 -2.689198 6.256247 1.565572 0.8960620E-02 0.3624886E-01 0.1008463E-02 0.7348785E+00 -0.1402933E+01 0.7151415E-02 -0.5240614E-02 0.1910801E-02
162 -2.664706 6.529419 -1.273592 0.5747890E-02 0.2393664E-01 0.4374771E-03 0.5309629E+00 -0.1398172E+01 0.4519000E-02 -0.3053842E-02 0.1465159E-02
165 -1.648101 6.695533 -0.062125 0.4571507E-02 0.1991474E-01 0.4228066E-03 0.4357166E+00 -0.2194337E+01 0.3680673E-02 -0.2382660E-02 0.1298012E-02
167 -1.565462 7.349088 0.274164 0.3922684E-02 0.1717188E-01 0.2999022E-03 0.3915321E+00 -0.2005431E+01 0.3142120E-02 -0.1991269E-02 0.1150851E-02
170 -0.977287 1.870192 -5.030321 0.5335567E-02 0.1915662E-01 0.3586618E-03 0.5860418E+00 -0.1804280E+01 0.3660544E-02 -0.2531933E-02 0.1128611E-02
173 -0.708481 5.684276 -4.604565 0.1211250E-01 0.5568578E-01 0.2468196E-02 0.7905429E+00 -0.1445440E+01 0.1111521E-01 -0.8308981E-02 0.2806232E-02
181 -4.925778 3.806986 -0.885948 0.2605680E-01 0.9542222E-01 0.1314803E-01 0.1653860E+01 -0.5193449E+01 0.2247933E-01 -0.2110311E-01 0.1376226E-02
182 -3.768706 2.170847 3.438168 0.3266020E-01 0.1352898E+00 0.1870096E-01 0.1699728E+01 -0.1813535E+01 0.3212980E-01 -0.3043715E-01 0.1692657E-02
189 -1.525463 2.882297 2.163200 0.7117215E-02 0.2939110E-01 0.9371345E-03 0.6174201E+00 -0.2096457E+01 0.5654628E-02 -0.3961480E-02 0.1693148E-02
193 -1.806198 3.156173 2.728206 0.5922123E-02 0.2559471E-01 0.4126999E-03 0.5219056E+00 -0.1159231E+01 0.4822370E-02 -0.3246062E-02 0.1576309E-02
201 -2.502245 2.807828 -2.495914 0.9506540E-02 0.3900331E-01 0.1137687E-02 0.7537301E+00 -0.1378764E+01 0.7725467E-02 -0.5700107E-02 0.2025360E-02
202 -1.721077 2.195431 3.119095 0.1046186E-01 0.4503576E-01 0.1778712E-02 0.7657215E+00 -0.1566077E+01 0.8942828E-02 -0.6626717E-02 0.2316111E-02
204 -2.458002 0.460365 0.018823 0.1932831E-02 0.6973013E-02 0.3494605E-04 0.2963803E+00 -0.1328236E+01 0.1248280E-02 -0.7533063E-03 0.4949734E-03
216 -2.155408 5.354817 1.098563 0.8803478E-02 0.3664157E-01 0.1321906E-02 0.7058779E+00 -0.1783548E+01 0.7184614E-02 -0.5208837E-02 0.1975777E-02
222 -1.744635 3.567756 4.311319 0.2134073E-01 0.8430307E-01 0.5573716E-02 0.1342101E+01 -0.1427200E+01 0.1876481E-01 -0.1645386E-01 0.2310955E-02
225 -4.878558 3.798028 0.900737 0.2719397E-01 0.1010911E+00 0.1536400E-01 0.1676311E+01 -0.7335098E+01 0.2390936E-01 -0.2254594E-01 0.1363422E-02
227 -6.148384 5.075777 -0.272462 0.4016975E-02 0.1544220E-01 0.2002717E-03 0.4529700E+00 -0.1488445E+01 0.2865151E-02 -0.1869754E-02 0.9953975E-03
228 -6.372256 5.353962 -2.400276 0.7692487E-02 0.2961895E-01 0.7209815E-03 0.6974099E+00 -0.1463661E+01 0.5797181E-02 -0.4189625E-02 0.1607556E-02
232 -4.179094 5.376043 2.477278 0.4132935E-01 0.1676412E+00 0.4147460E-01 0.2030783E+01 -0.7399994E+01 0.4212532E-01 -0.4234034E-01 -0.2150186E-03
234 -2.670478 5.948627 -3.360336 0.4276240E-01 0.1818670E+00 0.4731715E-01 0.1981357E+01 -0.5457776E+01 0.4532547E-01 -0.4518420E-01 0.1412726E-03
236 -4.329272 5.640379 2.311709 0.4119365E-01 0.1680443E+00 0.4019844E-01 0.2014836E+01 -0.4926342E+01 0.4211497E-01 -0.4221885E-01 -0.1038827E-03
242 -4.318924 5.748817 1.094176 0.2467141E-01 0.8875789E-01 0.8444415E-02 0.1623290E+01 -0.1938680E+01 0.2079631E-01 -0.1940314E-01 0.1393165E-02
259 -4.407001 5.843817 -2.131580 0.4131937E-01 0.1716646E+00 0.3693149E-01 0.1982387E+01 -0.2633645E+01 0.4279018E-01 -0.4266420E-01 0.1259800E-03
264 -1.858566 3.924238 -4.408826 0.2282794E-01 0.8838498E-01 0.6454748E-02 0.1432229E+01 -0.1482866E+01 0.2000531E-01 -0.1791438E-01 0.2090934E-02
265 -5.041277 3.607246 2.168083 0.4127485E-01 0.1713292E+00 0.3813478E-01 0.1982703E+01 -0.3068426E+01 0.4270883E-01 -0.4258534E-01 0.1234819E-03
278 -4.679893 6.515137 -0.132215 0.2551894E-01 0.9265264E-01 0.1137621E-01 0.1645103E+01 -0.3358942E+01 0.2179307E-01 -0.2042298E-01 0.1370091E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 253 1 63 1.903400 1.904914 23
2 199 1 84 0.992186 0.992408 23
3 213 2 60 2.600432 2.600763 29
4 274 2 62 1.763855 1.764070 23
5 297 3 51 0.980219 0.980326 18
6 286 4 45 0.978189 0.978265 17
7 115 5 61 1.952390 1.952633 26
8 275 5 64 1.914965 1.915051 23
9 175 6 62 1.745704 1.745728 22
10 102 6 84 2.150289 2.158446 28
11 176 7 79 1.739614 1.739653 22
12 198 7 90 2.284136 2.297126 27
13 294 8 61 1.879587 1.879969 23
14 139 8 81 2.137861 2.138172 25
15 133 9 60 2.102378 2.102776 25
16 150 9 82 1.879578 1.880144 26
17 203 10 75 2.266778 2.267065 27
18 128 10 81 1.798887 1.799577 24
19 226 11 78 1.910818 1.912327 23
20 197 11 90 0.988872 0.989094 21
21 108 12 78 2.308751 2.309032 30
22 212 12 79 2.128524 2.128877 26
23 111 12 80 2.353238 2.353351 30
24 246 12 83 2.065963 2.066043 26
25 273 13 35 0.978178 0.978268 19
26 223 13 72 1.983020 1.985297 23
27 163 14 50 3.032792 3.034452 33
28 280 14 62 2.441083 2.441858 27
29 233 14 79 2.534083 2.535186 29
30 269 14 80 1.839191 1.839452 23
31 159 14 87 1.967418 1.977691 28
32 136 15 34 2.908354 2.916480 31
33 263 15 69 1.715296 1.715307 23
34 188 16 60 1.835219 1.835547 23
35 196 16 69 2.108046 2.108364 25
36 261 17 63 2.193033 2.193572 25
37 260 17 78 2.110143 2.110720 25
38 178 17 80 2.027444 2.027990 24
39 205 18 75 1.748058 1.748265 23
40 282 19 79 1.770286 1.770677 24
41 119 19 82 2.470970 2.471143 28
42 283 20 61 2.002201 2.002480 25
43 215 20 81 1.940308 1.940881 25
44 116 20 93 3.244832 3.346029 36
45 293 21 59 0.992278 0.992451 18
46 185 21 75 1.970755 1.971412 25
47 147 21 85 2.874956 2.890980 34
48 230 22 48 2.382693 2.385391 28
49 231 22 58 2.075876 2.076057 26
50 177 22 62 1.969730 1.970106 23
51 161 22 69 2.311972 2.312371 31
52 268 23 78 1.720670 1.720699 22
53 123 24 58 1.988767 1.989000 25
54 183 24 64 2.025821 2.026302 26
55 191 24 65 2.500296 2.500537 30
56 171 25 39 3.166352 3.186255 35
57 209 25 72 1.933325 1.934158 24
58 287 25 89 0.979864 0.980079 18
59 257 26 78 1.875928 1.876666 26
60 180 26 83 2.097627 2.098118 25
61 276 27 64 1.743972 1.743988 23
62 187 28 60 1.976641 1.976979 23
63 132 28 82 2.057596 2.057862 25
64 267 28 99 1.512566 1.513940 22
65 244 29 58 1.717223 1.717228 21
66 154 30 56 3.002525 3.011467 33
67 207 30 65 1.779237 1.779735 22
68 172 30 86 1.731020 1.736313 25
69 103 31 32 3.337310 3.348449 35
70 255 31 62 1.981920 1.982658 26
71 254 31 79 1.911535 1.912167 23
72 252 32 63 1.902145 1.902855 23
73 251 32 78 2.025028 2.025530 24
74 214 33 81 1.739778 1.739791 22
75 277 34 65 1.736659 1.736714 25
76 200 36 81 1.963573 1.964878 25
77 289 36 95 0.981101 0.981209 19
78 290 37 82 1.726965 1.726980 21
79 149 38 82 1.940207 1.941659 27
80 141 38 96 0.982768 0.982915 21
81 266 39 75 1.742897 1.743018 22
82 152 40 59 1.762537 1.768659 24
83 126 40 80 1.790773 1.790858 24
84 153 40 83 2.350796 2.351332 27
85 245 41 83 1.716157 1.716164 21
86 235 42 70 2.104484 2.104740 25
87 279 42 79 2.069586 2.069841 25
88 195 42 83 2.060822 2.060944 24
89 217 43 58 2.125626 2.125811 25
90 284 43 65 2.392938 2.393055 27
91 281 43 69 1.927946 1.928168 24
92 237 44 70 1.943914 1.944554 25
93 131 44 82 1.983352 1.984536 24
94 206 45 65 1.994563 1.996489 23
95 166 46 69 1.946762 1.948689 23
96 296 46 94 0.979659 0.979817 17
97 256 47 56 2.897573 2.908929 31
98 249 47 69 1.926798 1.928589 25
99 288 47 87 0.990661 0.990814 18
100 243 48 58 2.085633 2.085705 25
101 211 48 62 2.175379 2.175657 25
102 113 48 63 2.199200 2.199504 28
103 241 48 80 2.354575 2.354669 27
104 194 49 70 1.863092 1.864579 25
105 292 49 100 1.046578 1.046684 17
106 164 50 70 1.881721 1.883389 23
107 219 50 87 2.767448 2.938594 35
108 272 50 99 1.038148 1.038215 17
109 285 51 70 1.957130 1.959155 25
110 158 52 70 2.009482 2.009801 28
111 250 52 72 2.377710 2.377791 27
112 218 52 83 2.032464 2.032560 26
113 238 53 72 1.776141 1.776404 24
114 224 53 100 1.474657 1.476605 21
115 210 54 72 1.745903 1.746346 24
116 192 55 72 2.473259 2.473562 31
117 186 55 75 1.981261 1.981810 23
118 121 55 83 2.050794 2.051041 25
119 127 56 58 2.371852 2.372448 27
120 155 56 80 1.762970 1.763085 26
121 190 56 93 2.974804 3.006708 33
122 134 57 60 1.953114 1.954670 30
123 295 57 91 0.981913 0.982054 17
124 179 58 67 2.056868 2.057307 25
125 168 60 76 1.724645 1.724671 23
126 138 61 77 1.928489 1.929906 24
127 140 61 98 1.730362 1.730382 22
128 262 63 67 1.973549 1.974156 23
129 258 63 71 1.737722 1.737893 22
130 184 64 67 2.377026 2.377482 27
131 247 64 68 1.736477 1.736511 24
132 248 64 93 2.462221 2.463545 27
133 208 65 73 1.899866 1.900347 23
134 240 66 97 1.775583 1.775703 24
135 174 68 73 3.152794 3.158950 35
136 137 71 92 1.785687 1.788494 25
137 239 73 97 1.966927 1.967357 26
138 291 74 97 1.769748 1.769836 21
139 101 77 92 0.994470 0.994625 21
140 220 85 93 0.977677 0.977854 24
141 270 86 93 1.003007 1.003317 18
142 271 88 97 1.774884 1.774970 21


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