GENERAL INFO

Title: /AsMoW As01Mo04W08O40-0H-iso-2202556
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115863
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O40W8
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: -3
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 0.63
System 0.06
Elapsed 1.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.06
Elapsed 1.15

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.04
Elapsed 0.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.05
System 0.06
Elapsed 1.50

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -393.5330 eV
Kinetic Energy 414.0560 eV
Coulomb (Steric+OrbInt) Energy -92.4635 eV
XC Energy -371.3418 eV
Solvation -10.3062 eV
Total Bonding Energy -453.5885 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075984
Orthogonalized Fragments: 0.00054840331312
SCF: 0.00030492169783

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
-1.01166245 -1.18425092 -0.13768044 1.56360707

Quadrupole moment

XX YY ZZ XY XZ YZ
1.29073393 0.09109732 -3.86263521 1.50876780 -4.10318628 -2.79950173

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.741146 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.404 41.596 228.817 319.817
Internal Energy (kcal.mol-1): 0.889 0.889 123.685 125.463
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.806 228.768
G (kJ.mol-1 // kcal.mol-1) -43636.2 // -10429.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.101037 -2.516206 2.581272
W -0.100771 -2.528357 -2.566734
W -0.117927 2.523239 2.576737
W 2.522659 2.575057 -0.112527
W -2.515914 2.580856 0.096412
W -2.570802 -0.114204 -2.525882
W 2.572810 -0.104209 2.525382
W 2.578619 0.103057 -2.521176
Mo 0.114193 2.540267 -2.601193
Mo 2.545128 -2.594394 0.120923
Mo -2.538970 -2.596247 -0.105239
Mo -2.607898 0.110990 2.530069
O 0.967735 -0.972853 0.994667
O -0.968307 -0.972207 -0.985324
O 0.997704 0.971871 -0.974267
O -0.976906 0.993290 0.965130
O -3.009565 -1.168374 1.158596
O 3.004036 -1.160566 -1.154585
O -2.995394 1.157522 -1.135542
O 3.003093 1.152653 1.137710
O 1.154050 -1.134986 -3.005920
O 1.160706 1.138947 3.000357
O -1.167817 1.153395 -2.998791
O -1.158741 -1.153028 3.006255
O -1.147714 3.015267 -1.158414
O -1.144454 -3.005740 1.162579
O 1.142307 2.991039 1.158151
O 1.145204 -2.999730 -1.168515
O 3.418596 -1.522945 1.504112
O -3.414809 -1.518089 -1.499804
O 3.412891 1.530958 -1.513521
O -3.413992 1.532219 1.511213
O 1.537186 -1.516060 3.408842
O 1.526827 1.511744 -3.416639
O -1.515622 1.501765 3.416602
O -1.526238 -1.503677 -3.408198
O -1.508597 -3.413183 -1.530322
O -1.508959 3.413587 1.531495
O 1.503533 -3.415896 1.518154
O 1.507676 3.419185 -1.521242
O -0.208611 -3.720074 3.777166
O 0.213475 -3.721036 -3.771743
O -0.208687 3.730045 -3.790250
O 0.207727 3.716877 3.777663
O 3.730402 -3.786173 -0.207889
O 3.717132 3.775857 0.211801
O -3.718273 3.777430 -0.215691
O -3.727416 -3.787777 0.213728
O -3.775845 0.207313 -3.716587
O -3.792806 -0.207357 3.725796
O 3.776701 0.214535 3.717840
O 3.775463 -0.210340 -3.722782
As 0.004046 0.004145 0.000224

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.101037 -2.516206 2.581272 0.4361414E+07
2 -0.100771 -2.528357 -2.566734 0.4361414E+07
3 -0.117927 2.523239 2.576737 0.4361414E+07
4 2.522659 2.575057 -0.112527 0.4361414E+07
5 -2.515914 2.580856 0.096412 0.4361414E+07
6 -2.570802 -0.114204 -2.525882 0.4361414E+07
7 2.572810 -0.104209 2.525382 0.4361414E+07
8 2.578619 0.103057 -2.521176 0.4361414E+07
9 0.114193 2.540267 -2.601193 0.1240648E+06
10 2.545128 -2.594394 0.120923 0.1240648E+06
11 -2.538970 -2.596247 -0.105239 0.1240648E+06
12 -2.607898 0.110990 2.530069 0.1240648E+06
13 0.967735 -0.972853 0.994667 0.3190204E+03
14 -0.968307 -0.972207 -0.985324 0.3190215E+03
15 0.997704 0.971871 -0.974267 0.3190194E+03
16 -0.976906 0.993290 0.965130 0.3190210E+03
17 -3.009565 -1.168374 1.158596 0.3190201E+03
18 3.004036 -1.160566 -1.154585 0.3189414E+03
19 -2.995394 1.157522 -1.135542 0.3188769E+03
20 3.003093 1.152653 1.137710 0.3188741E+03
21 1.154050 -1.134986 -3.005920 0.3188782E+03
22 1.160706 1.138947 3.000357 0.3188710E+03
23 -1.167817 1.153395 -2.998791 0.3189473E+03
24 -1.158741 -1.153028 3.006255 0.3189467E+03
25 -1.147714 3.015267 -1.158414 0.3189425E+03
26 -1.144454 -3.005740 1.162579 0.3189545E+03
27 1.142307 2.991039 1.158151 0.3188726E+03
28 1.145204 -2.999730 -1.168515 0.3189432E+03
29 3.418596 -1.522945 1.504112 0.3190489E+03
30 -3.414809 -1.518089 -1.499804 0.3190485E+03
31 3.412891 1.530958 -1.513521 0.3189870E+03
32 -3.413992 1.532219 1.511213 0.3190603E+03
33 1.537186 -1.516060 3.408842 0.3189870E+03
34 1.526827 1.511744 -3.416639 0.3190597E+03
35 -1.515622 1.501765 3.416602 0.3190464E+03
36 -1.526238 -1.503677 -3.408198 0.3189870E+03
37 -1.508597 -3.413183 -1.530322 0.3190550E+03
38 -1.508959 3.413587 1.531495 0.3189852E+03
39 1.503533 -3.415896 1.518154 0.3190616E+03
40 1.507676 3.419185 -1.521242 0.3190472E+03
41 -0.208611 -3.720074 3.777166 0.3194029E+03
42 0.213475 -3.721036 -3.771743 0.3194051E+03
43 -0.208687 3.730045 -3.790250 0.3195546E+03
44 0.207727 3.716877 3.777663 0.3194044E+03
45 3.730402 -3.786173 -0.207889 0.3195552E+03
46 3.717132 3.775857 0.211801 0.3194037E+03
47 -3.718273 3.777430 -0.215691 0.3194029E+03
48 -3.727416 -3.787777 0.213728 0.3195553E+03
49 -3.775845 0.207313 -3.716587 0.3194051E+03
50 -3.792806 -0.207357 3.725796 0.3195530E+03
51 3.776701 0.214535 3.717840 0.3194049E+03
52 3.775463 -0.210340 -3.722782 0.3194034E+03
53 0.004046 0.004145 0.000224 0.4276077E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 2.159801 -1.387665 1.077546 0.2755859E-01 0.1107224E+00 0.1637260E-01 0.1564850E+01 -0.3558119E+01 0.2567306E-01 -0.2366552E-01 0.2007535E-02
55 -2.157693 -1.396928 -1.059883 0.2756448E-01 0.1106195E+00 0.1613435E-01 0.1566864E+01 -0.3335541E+01 0.2565848E-01 -0.2366209E-01 0.1996385E-02
56 -1.669115 -0.536978 0.534268 0.8442847E-02 0.3250938E-01 0.8705248E-03 0.7420263E+00 -0.1483047E+01 0.6423348E-02 -0.4719350E-02 0.1703998E-02
57 -0.514645 0.553784 -1.665306 0.8777158E-02 0.3398828E-01 0.9436495E-03 0.7571939E+00 -0.1473086E+01 0.6737036E-02 -0.4977000E-02 0.1760035E-02
60 -1.360254 -2.165307 -1.092926 0.2775489E-01 0.1121606E+00 0.1716283E-01 0.1563166E+01 -0.4042528E+01 0.2599867E-01 -0.2395719E-01 0.2041481E-02
63 1.668746 -0.558697 -0.507533 0.8793422E-02 0.3409095E-01 0.9490373E-03 0.7572465E+00 -0.1472669E+01 0.6757460E-02 -0.4992183E-02 0.1765277E-02
67 -2.895054 -0.176272 -0.154493 0.5282442E-02 0.2178513E-01 0.5260792E-03 0.5068088E+00 -0.2640173E+01 0.4090893E-02 -0.2735502E-02 0.1355390E-02
69 -1.233159 -1.213414 -2.172814 0.2954181E-01 0.1220089E+00 0.2190827E-01 0.1594472E+01 -0.9354416E+01 0.2844065E-01 -0.2637906E-01 0.2061587E-02
71 -2.890635 0.161143 0.179224 0.5289078E-02 0.2184944E-01 0.5327224E-03 0.5063757E+00 -0.2755041E+01 0.4102575E-02 -0.2742789E-02 0.1359786E-02
73 -1.751529 -1.745899 1.744731 0.1209255E-01 0.6104963E-01 0.2477640E-02 0.7191063E+00 -0.1248769E+01 0.1200415E-01 -0.8745900E-02 0.3258253E-02
75 -0.543008 -1.663488 0.524707 0.8723899E-02 0.3391838E-01 0.9339878E-03 0.7510965E+00 -0.1465992E+01 0.6714563E-02 -0.4949530E-02 0.1765033E-02
78 -2.168063 1.104369 1.352395 0.2794496E-01 0.1133110E+00 0.1775535E-01 0.1564997E+01 -0.4447537E+01 0.2627397E-01 -0.2422020E-01 0.2053775E-02
84 -1.653472 0.530398 -0.536939 0.9065076E-02 0.3539407E-01 0.1007597E-02 0.7673057E+00 -0.1455422E+01 0.7030597E-02 -0.5212678E-02 0.1817919E-02
85 -0.190249 0.177892 2.899141 0.5358492E-02 0.2222166E-01 0.5233225E-03 0.5088320E+00 -0.2206659E+01 0.4174738E-02 -0.2794062E-02 0.1380676E-02
86 0.539226 1.657290 0.525941 0.9163048E-02 0.3570255E-01 0.1030752E-02 0.7744272E+00 -0.1461444E+01 0.7102467E-02 -0.5279297E-02 0.1823170E-02
90 -1.736269 1.752204 -1.740977 0.1223949E-01 0.6181128E-01 0.2539478E-02 0.7246881E+00 -0.1249015E+01 0.1216829E-01 -0.8883764E-02 0.3284528E-02
93 -0.164782 -2.890253 -0.164259 0.5280429E-02 0.2179944E-01 0.5351835E-03 0.5061546E+00 -0.2893868E+01 0.4092985E-02 -0.2736110E-02 0.1356875E-02
96 -1.407602 1.058006 2.155959 0.2741588E-01 0.1096620E+00 0.1563656E-01 0.1566369E+01 -0.3133339E+01 0.2543412E-01 -0.2345276E-01 0.1981367E-02
97 -0.504697 1.673569 -0.560260 0.8746681E-02 0.3392055E-01 0.9359777E-03 0.7543202E+00 -0.1468072E+01 0.6719548E-02 -0.4958959E-02 0.1760589E-02
98 -0.150048 2.886896 0.148321 0.5474974E-02 0.2238010E-01 0.5837342E-03 0.5236661E+00 -0.3733566E+01 0.4218338E-02 -0.2841651E-02 0.1376688E-02
99 -0.153858 -0.138058 -2.887531 0.5417837E-02 0.2218444E-01 0.5723043E-03 0.5191280E+00 -0.3641276E+01 0.4177264E-02 -0.2808418E-02 0.1368847E-02
100 0.521994 0.545087 1.660843 0.9067910E-02 0.3525695E-01 0.1001436E-02 0.7706914E+00 -0.1457063E+01 0.7008334E-02 -0.5202431E-02 0.1805903E-02
101 -0.559758 -0.504114 1.669253 0.8752512E-02 0.3401915E-01 0.9414961E-03 0.7529698E+00 -0.1468234E+01 0.6737166E-02 -0.4969545E-02 0.1767621E-02
102 0.180877 0.197463 -2.893057 0.5351729E-02 0.2227462E-01 0.5281361E-03 0.5065548E+00 -0.2252036E+01 0.4182575E-02 -0.2796495E-02 0.1386080E-02
105 -1.191936 2.179095 1.259809 0.2961748E-01 0.1219773E+00 0.2179559E-01 0.1601699E+01 -0.8405124E+01 0.2847001E-01 -0.2644568E-01 0.2024322E-02
112 1.063868 2.160890 -1.405481 0.2757737E-01 0.1104580E+00 0.1591710E-01 0.1570378E+01 -0.3177168E+01 0.2563719E-01 -0.2365989E-01 0.1977301E-02
120 1.351169 -2.165418 1.103706 0.2794955E-01 0.1134414E+00 0.1783169E-01 0.1563626E+01 -0.4518728E+01 0.2629774E-01 -0.2423512E-01 0.2062620E-02
124 0.172895 -2.894448 0.168111 0.5261757E-02 0.2176648E-01 0.5200281E-03 0.5039371E+00 -0.2533949E+01 0.4084785E-02 -0.2727951E-02 0.1356834E-02
126 0.551368 -1.660226 -0.519448 0.8753329E-02 0.3386405E-01 0.9373677E-03 0.7565361E+00 -0.1473994E+01 0.6711482E-02 -0.4956952E-02 0.1754530E-02
128 1.662650 0.524078 0.539347 0.9117282E-02 0.3551698E-01 0.1015523E-02 0.7720038E+00 -0.1456277E+01 0.7061965E-02 -0.5244685E-02 0.1817280E-02
130 0.183909 2.896799 -0.193890 0.5400755E-02 0.2240077E-01 0.5323355E-03 0.5114161E+00 -0.2219073E+01 0.4210800E-02 -0.2821407E-02 0.1389393E-02
135 0.540149 -0.522153 -1.663436 0.9060591E-02 0.3538797E-01 0.1003359E-02 0.7668053E+00 -0.1450903E+01 0.7028648E-02 -0.5210304E-02 0.1818344E-02
137 0.136691 -0.141368 2.885702 0.5444233E-02 0.2220211E-01 0.5888878E-03 0.5229339E+00 -0.4888980E+01 0.4184111E-02 -0.2817695E-02 0.1366416E-02
140 1.741960 1.733680 1.738508 0.1238192E-01 0.6257324E-01 0.2598124E-02 0.7298013E+00 -0.1241761E+01 0.1233163E-01 -0.9019940E-02 0.3311686E-02
143 1.744094 -1.741908 -1.742473 0.1223577E-01 0.6178766E-01 0.2538745E-02 0.7245982E+00 -0.1250791E+01 0.1216341E-01 -0.8879907E-02 0.3283504E-02
146 1.273397 -1.181655 2.177926 0.2967543E-01 0.1222742E+00 0.2189066E-01 0.1603024E+01 -0.8331386E+01 0.2854606E-01 -0.2652356E-01 0.2022498E-02
149 1.103727 1.358417 -2.167407 0.2789954E-01 0.1130087E+00 0.1760092E-01 0.1564935E+01 -0.4337640E+01 0.2620359E-01 -0.2415500E-01 0.2048591E-02
156 2.181433 1.261698 -1.194261 0.2984591E-01 0.1232604E+00 0.2230358E-01 0.1605454E+01 -0.8750360E+01 0.2878876E-01 -0.2676243E-01 0.2026330E-02
157 2.886942 0.148040 -0.157512 0.5477882E-02 0.2240373E-01 0.5823193E-03 0.5235771E+00 -0.3607139E+01 0.4222708E-02 -0.2844484E-02 0.1378224E-02
162 2.897308 -0.198093 0.180374 0.5402837E-02 0.2243058E-01 0.5327540E-03 0.5110645E+00 -0.2204279E+01 0.4216075E-02 -0.2824504E-02 0.1391570E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.731017 -0.533028 -1.718244 0.4814437E-01 0.1970075E+00 0.9397966E-01 0.2228638E+01 0.1167418E-01 0.5112868E-01 -0.5300549E-01 -0.1876812E-02
59 -1.758195 0.543975 1.714701 0.4133573E-01 0.1747408E+00 0.6974866E-01 0.1948774E+01 0.1091555E-01 0.4331224E-01 -0.4293926E-01 0.3729718E-03
61 -3.175181 -3.233893 0.064753 0.2425755E+00 0.8619671E+00 0.3106237E+01 0.7542828E+01 0.6174518E-03 0.4145641E+00 -0.6136363E+00 -0.1990723E+00
62 -1.799179 -2.793386 0.565162 0.1351080E+00 0.5691192E+00 0.1001525E+01 0.4307367E+01 0.1590981E-01 0.1969951E+00 -0.2517104E+00 -0.5471529E-01
64 -3.167033 3.228766 -0.071854 0.2523727E+00 0.9202606E+00 0.3442145E+01 0.7546975E+01 0.1718931E-02 0.4427594E+00 -0.6554537E+00 -0.2126943E+00
65 -1.782524 2.795300 -0.573782 0.1521784E+00 0.6389841E+00 0.1312178E+01 0.4677835E+01 0.1446609E-01 0.2310416E+00 -0.3023372E+00 -0.7129557E-01
66 -3.001529 -0.861079 -1.968029 0.1467061E+00 0.5770402E+00 0.1143166E+01 0.4873271E+01 0.4152769E-01 0.2133431E+00 -0.2824261E+00 -0.6908303E-01
68 -2.896991 -0.001732 0.017643 0.5322493E-02 0.2134444E-01 0.6275898E-03 0.5238258E+00 0.2851150E+01 0.4023272E-02 -0.2710434E-02 0.1312838E-02
70 -2.800374 -0.566273 1.801895 0.1390209E+00 0.5817692E+00 0.1058695E+01 0.4419054E+01 0.2004125E-01 0.2040811E+00 -0.2627199E+00 -0.5863880E-01
72 -3.223322 0.059249 -3.170727 0.2526875E+00 0.9202579E+00 0.3448345E+01 0.7562691E+01 0.1351017E-02 0.4433608E+00 -0.6566571E+00 -0.2132963E+00
74 -3.241963 -0.058676 3.170196 0.2423462E+00 0.8611176E+00 0.3099764E+01 0.7538375E+01 0.1083829E-02 0.4139957E+00 -0.6127121E+00 -0.1987163E+00
76 -1.720554 -1.750016 -0.537028 0.4149927E-01 0.1754716E+00 0.7046154E-01 0.1953471E+01 0.8741054E-02 0.4352772E-01 -0.4318753E-01 0.3401904E-03
77 -2.755770 1.819647 -0.557947 0.1387422E+00 0.5842314E+00 0.1080071E+01 0.4385739E+01 0.7230824E-02 0.2041338E+00 -0.2622098E+00 -0.5807598E-01
79 -2.974122 2.011815 0.845807 0.1314621E+00 0.5164739E+00 0.8984204E+00 0.4534879E+01 0.2638359E-01 0.1836684E+00 -0.2382184E+00 -0.5454996E-01
80 -2.979593 -2.013775 -0.839348 0.1265479E+00 0.4945609E+00 0.8105227E+00 0.4444451E+01 0.4151679E-01 0.1740123E+00 -0.2243844E+00 -0.5037208E-01
81 -2.769043 -1.838579 0.559625 0.1241666E+00 0.5174008E+00 0.8263220E+00 0.4115861E+01 0.5995262E-02 0.1749647E+00 -0.2205792E+00 -0.4561451E-01
83 -1.820312 0.559165 -2.761059 0.1366529E+00 0.5732922E+00 0.1040222E+01 0.4357812E+01 0.1011152E-01 0.1996445E+00 -0.2559659E+00 -0.5632145E-01
87 -2.780311 0.563108 -1.782391 0.1425222E+00 0.6014420E+00 0.1145495E+01 0.4455439E+01 0.9204847E-02 0.2118940E+00 -0.2734275E+00 -0.6153351E-01
88 -2.017812 0.842070 2.976435 0.1235570E+00 0.4821096E+00 0.7681495E+00 0.4381064E+01 0.3678385E-01 0.1683580E+00 -0.2161885E+00 -0.4783057E-01
91 -1.982091 -3.006163 -0.857729 0.1358588E+00 0.5329780E+00 0.9506829E+00 0.4642126E+01 0.5245140E-01 0.1919193E+00 -0.2505941E+00 -0.5867480E-01
94 -1.708799 1.748667 0.521185 0.4894432E-01 0.2005025E+00 0.9800682E-01 0.2250767E+01 0.1235627E-01 0.5222059E-01 -0.5431557E-01 -0.2094978E-02
95 -1.968838 3.004615 0.859967 0.1436280E+00 0.5660223E+00 0.1092414E+01 0.4795618E+01 0.4000143E-01 0.2074382E+00 -0.2733708E+00 -0.6593260E-01
103 -0.847873 -2.979968 -2.004005 0.1372939E+00 0.5397280E+00 0.9889488E+00 0.4665056E+01 0.3202909E-01 0.1948656E+00 -0.2547991E+00 -0.5993355E-01
106 -0.537227 1.720831 1.732556 0.4821014E-01 0.1972443E+00 0.9424533E-01 0.2231033E+01 0.1153746E-01 0.5120982E-01 -0.5310857E-01 -0.1898748E-02
107 -0.563363 1.804676 -2.792120 0.1346589E+00 0.5670538E+00 0.9938180E+00 0.4299132E+01 0.1566469E-01 0.1960856E+00 -0.2504077E+00 -0.5432214E-01
108 -0.862360 1.967720 3.005370 0.1499681E+00 0.5899728E+00 0.1199242E+01 0.4944387E+01 0.4555573E-01 0.2198727E+00 -0.2922522E+00 -0.7237951E-01
109 -0.858264 -1.971445 -2.995261 0.1414827E+00 0.5583403E+00 0.1058409E+01 0.4741181E+01 0.3632037E-01 0.2033564E+00 -0.2671277E+00 -0.6377132E-01
110 -0.524776 -1.712611 -1.737915 0.4822700E-01 0.1970986E+00 0.9428212E-01 0.2233984E+01 0.1257377E-01 0.5119623E-01 -0.5311781E-01 -0.1921584E-02
111 -0.572040 -1.785456 2.790763 0.1530953E+00 0.6431253E+00 0.1329785E+01 0.4694476E+01 0.1552424E-01 0.2329849E+00 -0.3051885E+00 -0.7220358E-01
114 0.843913 -2.975220 2.004547 0.1315743E+00 0.5166341E+00 0.8993001E+00 0.4539924E+01 0.2680394E-01 0.1838340E+00 -0.2385095E+00 -0.5467548E-01
115 -0.855487 2.978317 2.008207 0.1388519E+00 0.5463139E+00 0.1013787E+01 0.4696315E+01 0.3202115E-01 0.1979549E+00 -0.2593313E+00 -0.6137643E-01
116 -0.043026 -0.026923 -2.894623 0.5429696E-02 0.2179975E-01 0.6477367E-03 0.5302177E+00 0.3366468E+01 0.4114900E-02 -0.2779863E-02 0.1335037E-02
118 -0.468220 0.481409 0.464364 0.1874054E+00 0.5196774E+00 0.1403086E+01 0.8137968E+01 0.2970181E-02 0.2628261E+00 -0.3957329E+00 -0.1329068E+00
121 0.068714 -3.174255 -3.219285 0.2526937E+00 0.9202824E+00 0.3448505E+01 0.7562802E+01 0.1296148E-02 0.4433768E+00 -0.6566830E+00 -0.2133062E+00
122 -0.012004 -2.896495 -0.014055 0.5308107E-02 0.2131293E-01 0.6247986E-03 0.5222393E+00 0.2886097E+01 0.4015923E-02 -0.2703614E-02 0.1312308E-02
123 -0.065942 -3.168139 3.228809 0.2522740E+00 0.9198375E+00 0.3439654E+01 0.7545527E+01 0.2005243E-02 0.4425003E+00 -0.6550413E+00 -0.2125410E+00
125 -0.559860 -2.760972 1.822278 0.1362483E+00 0.5709510E+00 0.1033397E+01 0.4354110E+01 0.1033492E-01 0.1987411E+00 -0.2547445E+00 -0.5600339E-01
129 -0.549379 2.772880 -1.836595 0.1207189E+00 0.5051094E+00 0.7799155E+00 0.4022721E+01 0.4406740E-02 0.1688480E+00 -0.2114186E+00 -0.4257065E-01
131 0.547814 1.723115 -1.753689 0.4137159E-01 0.1748926E+00 0.6983657E-01 0.1949898E+01 0.9581515E-02 0.4335806E-01 -0.4299296E-01 0.3651005E-03
132 -0.057861 3.177205 -3.237510 0.2426115E+00 0.8619433E+00 0.3106778E+01 0.7544898E+01 0.5622006E-03 0.4146270E+00 -0.6137681E+00 -0.1991412E+00
133 -0.043770 2.895301 0.039800 0.5485891E-02 0.2197610E-01 0.6580791E-03 0.5350666E+00 0.3429306E+01 0.4152628E-02 -0.2811231E-02 0.1341397E-02
134 0.057722 3.169708 3.226993 0.2527319E+00 0.9204729E+00 0.3449357E+01 0.7563142E+01 0.1439567E-02 0.4434816E+00 -0.6568450E+00 -0.2133634E+00
138 0.467705 -0.466164 0.479954 0.1873507E+00 0.5194768E+00 0.1402147E+01 0.8137158E+01 0.3022471E-02 0.2627072E+00 -0.3955451E+00 -0.1328380E+00
139 0.563089 1.783085 2.785602 0.1425353E+00 0.6012308E+00 0.1145260E+01 0.4457683E+01 0.9512027E-02 0.2118758E+00 -0.2734439E+00 -0.6156811E-01
141 0.860921 1.984331 -3.010489 0.1395407E+00 0.5473302E+00 0.1007554E+01 0.4726416E+01 0.5730828E-01 0.1990096E+00 -0.2611867E+00 -0.6217707E-01
142 0.567742 -1.782679 -2.784253 0.1446632E+00 0.6099842E+00 0.1182123E+01 0.4503580E+01 0.9021355E-02 0.2161271E+00 -0.2797581E+00 -0.6363102E-01
144 0.524699 -1.707178 1.749303 0.4875940E-01 0.1997548E+00 0.9709968E-01 0.2244984E+01 0.1259825E-01 0.5197772E-01 -0.5401675E-01 -0.2039028E-02
145 0.865269 -1.972511 3.002809 0.1454395E+00 0.5731678E+00 0.1122750E+01 0.4835804E+01 0.4120671E-01 0.2110166E+00 -0.2787412E+00 -0.6772464E-01
148 0.483496 0.469784 -0.468623 0.1871763E+00 0.5192455E+00 0.1399441E+01 0.8128155E+01 0.3245220E-02 0.2623954E+00 -0.3949794E+00 -0.1325840E+00
150 1.732061 -0.528792 1.722551 0.4828527E-01 0.1972807E+00 0.9449689E-01 0.2236418E+01 0.1099115E-01 0.5126353E-01 -0.5320690E-01 -0.1943364E-02
151 1.722695 1.734877 -0.533449 0.4909582E-01 0.2013379E+00 0.9875873E-01 0.2253004E+01 0.1115843E-01 0.5245693E-01 -0.5457940E-01 -0.2122467E-02
152 2.788330 -0.571444 -1.788750 0.1511386E+00 0.6348941E+00 0.1293520E+01 0.4654475E+01 0.1375623E-01 0.2289448E+00 -0.2991661E+00 -0.7022128E-01
153 2.985291 -2.014936 0.849213 0.1305483E+00 0.5104696E+00 0.8688643E+00 0.4535187E+01 0.4455502E-01 0.1815397E+00 -0.2354620E+00 -0.5392232E-01
154 1.981831 -3.007121 0.859215 0.1401260E+00 0.5494293E+00 0.1016615E+01 0.4741320E+01 0.5721462E-01 0.2001141E+00 -0.2628708E+00 -0.6275674E-01
155 2.007704 0.849287 -2.978226 0.1327602E+00 0.5213472E+00 0.9178073E+00 0.4566666E+01 0.2695870E-01 0.1860920E+00 -0.2418471E+00 -0.5575516E-01
158 1.749611 0.527810 -1.710299 0.4887124E-01 0.2002107E+00 0.9758552E-01 0.2248441E+01 0.1261094E-01 0.5212520E-01 -0.5419772E-01 -0.2072520E-02
159 1.723331 -1.749515 0.549381 0.4147737E-01 0.1755557E+00 0.7036428E-01 0.1950819E+01 0.1050932E-01 0.4352916E-01 -0.4316941E-01 0.3597503E-03
160 2.009786 -0.852798 2.976248 0.1365562E+00 0.5377828E+00 0.9778898E+00 0.4640079E+01 0.3048921E-01 0.1936036E+00 -0.2527615E+00 -0.5915788E-01
161 1.971038 3.005651 -0.862589 0.1475633E+00 0.5802387E+00 0.1157297E+01 0.4893695E+01 0.4402162E-01 0.2150194E+00 -0.2849792E+00 -0.6995974E-01
163 1.817079 -0.554357 -2.763589 0.1366378E+00 0.5749427E+00 0.1043593E+01 0.4344503E+01 0.8568312E-02 0.1999005E+00 -0.2560653E+00 -0.5616480E-01
164 2.769059 -1.834661 -0.550068 0.1211459E+00 0.5076667E+00 0.7868377E+00 0.4026079E+01 0.5286653E-02 0.1697739E+00 -0.2126311E+00 -0.4285720E-01
165 2.977347 2.007308 -0.855030 0.1366875E+00 0.5374910E+00 0.9787865E+00 0.4650038E+01 0.3038874E-01 0.1937216E+00 -0.2530704E+00 -0.5934882E-01
166 2.762372 1.814918 0.551252 0.1349303E+00 0.5673110E+00 0.1014490E+01 0.4311625E+01 0.8752613E-02 0.1964699E+00 -0.2511120E+00 -0.5464210E-01
167 3.226702 -0.065911 -3.171873 0.2524388E+00 0.9204660E+00 0.3443990E+01 0.7548587E+01 0.1893363E-02 0.4429201E+00 -0.6557237E+00 -0.2128036E+00
168 2.895879 0.035921 -0.047947 0.5489975E-02 0.2198981E-01 0.6602163E-03 0.5353965E+00 0.3289117E+01 0.4155521E-02 -0.2813590E-02 0.1341931E-02
169 2.785400 0.565869 1.782759 0.1464455E+00 0.6177164E+00 0.1213459E+01 0.4538902E+01 0.9773115E-02 0.2197758E+00 -0.2851225E+00 -0.6534671E-01
170 3.224715 0.067675 3.171206 0.2527681E+00 0.9205641E+00 0.3450214E+01 0.7564197E+01 0.1189190E-02 0.4435660E+00 -0.6569910E+00 -0.2134250E+00
171 3.003482 0.862956 -1.973519 0.1452376E+00 0.5719919E+00 0.1118476E+01 0.4834537E+01 0.4185208E-01 0.2105535E+00 -0.2781090E+00 -0.6755551E-01
172 3.179590 -3.232194 -0.054374 0.2426731E+00 0.8622900E+00 0.3108750E+01 0.7545059E+01 0.7973637E-04 0.4147995E+00 -0.6140266E+00 -0.1992270E+00
173 3.169535 3.225214 0.062356 0.2525599E+00 0.9211755E+00 0.3447820E+01 0.7548802E+01 0.1228663E-02 0.4432698E+00 -0.6562456E+00 -0.2129759E+00
174 3.003734 -0.858797 1.970725 0.1433743E+00 0.5641277E+00 0.1087799E+01 0.4797572E+01 0.3903201E-01 0.2067897E+00 -0.2725476E+00 -0.6575782E-01
175 -2.002750 -0.851646 -2.976713 0.1406063E+00 0.5539418E+00 0.1042962E+01 0.4729592E+01 0.3416219E-01 0.2014869E+00 -0.2644884E+00 -0.6300147E-01
176 -3.012311 0.862496 1.979382 0.1405187E+00 0.5505234E+00 0.1022153E+01 0.4754020E+01 0.5794356E-01 0.2008039E+00 -0.2639769E+00 -0.6317303E-01
177 0.055911 -0.062221 2.893291 0.5448702E-02 0.2188264E-01 0.6430880E-03 0.5312943E+00 0.4571180E+01 0.4131529E-02 -0.2792397E-02 0.1339132E-02
178 0.562356 -2.762972 -1.818082 0.1429421E+00 0.6004036E+00 0.1148175E+01 0.4485077E+01 0.9068923E-02 0.2122696E+00 -0.2744383E+00 -0.6216871E-01
179 0.551160 2.756160 1.818730 0.1346951E+00 0.5671457E+00 0.1011771E+01 0.4300362E+01 0.8857123E-02 0.1961464E+00 -0.2505064E+00 -0.5436001E-01
180 0.847078 2.982767 -2.017416 0.1261077E+00 0.4919583E+00 0.8034255E+00 0.4442094E+01 0.3986452E-01 0.1730482E+00 -0.2231069E+00 -0.5005867E-01
181 1.803088 -2.789390 -0.559579 0.1294283E+00 0.5441413E+00 0.9113040E+00 0.4193888E+01 0.1137467E-01 0.1857764E+00 -0.2355175E+00 -0.4974106E-01
182 1.784081 2.780039 0.564784 0.1461574E+00 0.6167511E+00 0.1208900E+01 0.4531112E+01 0.1012988E-01 0.2192322E+00 -0.2842766E+00 -0.6504441E-01
183 -1.839962 -0.552774 2.763873 0.1188336E+00 0.4972285E+00 0.7538885E+00 0.3980667E+01 0.4458000E-02 0.1653423E+00 -0.2063775E+00 -0.4103518E-01
184 -0.463996 -0.465888 -0.475129 0.1876088E+00 0.5203608E+00 0.1407692E+01 0.8141991E+01 0.2761494E-02 0.2632590E+00 -0.3964278E+00 -0.1331688E+00
185 1.817542 0.556698 2.762347 0.1395174E+00 0.5877480E+00 0.1093260E+01 0.4400168E+01 0.7179081E-02 0.2057159E+00 -0.2644948E+00 -0.5877892E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
82 -2.320996 -0.017780 0.008570 0.4630941E-02 0.1889085E-01 0.1722448E-03 0.4693287E+00 -0.3176004E+00 0.3517892E-02 -0.2313072E-02 0.1204820E-02
89 -1.087357 1.123778 -1.118134 0.5251054E-02 0.2038516E-01 0.1509303E-03 0.5362615E+00 -0.9820912E-01 0.3853017E-02 -0.2609744E-02 0.1243272E-02
92 -1.127315 -1.100539 1.102264 0.5121192E-02 0.1980528E-01 0.1431936E-03 0.5294000E+00 -0.8922602E-01 0.3737752E-02 -0.2524183E-02 0.1213569E-02
104 1.119377 -1.116048 -1.093350 0.5254942E-02 0.2039203E-01 0.1510855E-03 0.5367424E+00 -0.1174333E+00 0.3854725E-02 -0.2611442E-02 0.1243283E-02
113 0.005952 -2.322411 0.005196 0.4623599E-02 0.1887665E-01 0.1724304E-03 0.4684413E+00 -0.3200519E+00 0.3514550E-02 -0.2309938E-02 0.1204612E-02
117 0.015443 0.031746 -2.325235 0.4733223E-02 0.1935647E-01 0.1809897E-03 0.4750237E+00 -0.3227647E+00 0.3609194E-02 -0.2379271E-02 0.1229923E-02
119 -0.040557 0.028800 2.325630 0.4737630E-02 0.1934091E-01 0.1801426E-03 0.4761438E+00 -0.3433018E+00 0.3607196E-02 -0.2379164E-02 0.1228032E-02
127 0.022256 2.323506 -0.035745 0.4768777E-02 0.1946377E-01 0.1819437E-03 0.4783340E+00 -0.3290310E+00 0.3631885E-02 -0.2397829E-02 0.1234056E-02
136 1.110668 1.106174 1.111410 0.5393411E-02 0.2102140E-01 0.1593208E-03 0.5437393E+00 -0.3617750E-01 0.3979823E-02 -0.2704297E-02 0.1275527E-02
147 2.323763 -0.037773 0.022029 0.4770178E-02 0.1947354E-01 0.1821829E-03 0.4783282E+00 -0.3333078E+00 0.3633704E-02 -0.2399023E-02 0.1234681E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 144 1 13 2.377061 2.378794 30
2 111 1 24 1.904181 1.904631 27
3 125 1 26 1.950278 1.950679 27
4 145 1 33 1.935894 1.936562 28
5 114 1 39 1.976527 1.977202 27
6 123 1 41 1.724918 1.724922 23
7 110 2 14 2.382242 2.383992 30
8 142 2 21 1.925862 1.926278 27
9 178 2 28 1.931234 1.931670 27
10 109 2 36 1.946789 1.947475 27
11 103 2 37 1.959347 1.960011 27
12 121 2 42 1.724320 1.724325 23
13 131 3 15 2.426385 2.427931 29
14 107 3 23 1.930038 1.930585 27
15 129 3 25 1.974752 1.975305 27
16 141 3 34 1.928302 1.929121 26
17 180 3 40 1.969920 1.970774 28
18 132 3 43 1.712799 1.712814 23
19 106 4 16 2.382408 2.384164 31
20 139 4 22 1.931481 1.931904 27
21 179 4 27 1.954332 1.954720 29
22 108 4 35 1.924145 1.924813 27
23 115 4 38 1.954539 1.955210 28
24 134 4 44 1.724253 1.724259 25
25 159 5 13 2.425076 2.426628 29
26 164 5 18 1.973165 1.973723 28
27 181 5 28 1.945953 1.946499 25
28 153 5 29 1.955546 1.956375 29
29 154 5 39 1.926666 1.927485 27
30 172 5 45 1.712697 1.712712 23
31 151 6 15 2.374508 2.376230 32
32 166 6 20 1.953750 1.954136 28
33 182 6 27 1.921727 1.922150 28
34 165 6 31 1.960979 1.961657 27
35 161 6 40 1.930601 1.931269 28
36 173 6 46 1.724493 1.724500 24
37 94 7 16 2.375622 2.377344 30
38 77 7 19 1.942547 1.942921 27
39 65 7 25 1.906638 1.907093 27
40 79 7 32 1.976828 1.977498 26
41 95 7 38 1.940840 1.941525 28
42 64 7 47 1.724779 1.724783 22
43 76 8 14 2.424673 2.426233 29
44 81 8 17 1.964067 1.964629 27
45 62 8 26 1.928658 1.929214 27
46 80 8 30 1.968331 1.969185 25
47 91 8 37 1.939050 1.939877 28
48 61 8 48 1.712860 1.712873 23
49 58 9 14 2.382746 2.384513 30
50 87 9 19 1.931480 1.931901 27
51 83 9 23 1.949056 1.949484 27
52 66 9 30 1.932894 1.933560 27
53 175 9 36 1.949417 1.950087 28
54 72 9 49 1.724321 1.724326 24
55 59 10 16 2.426441 2.427999 29
56 70 10 17 1.918084 1.918671 27
57 183 10 24 1.981048 1.981595 28
58 176 10 32 1.925551 1.926362 26
59 88 10 35 1.978197 1.979069 28
60 74 10 50 1.713218 1.713233 23
61 150 11 13 2.381994 2.383730 31
62 169 11 20 1.921062 1.921487 29
63 185 11 22 1.940380 1.940774 29
64 174 11 29 1.941947 1.942625 27
65 160 11 33 1.961209 1.961890 27
66 170 11 51 1.724212 1.724218 25
67 158 12 15 2.376354 2.378077 30
68 152 12 18 1.909265 1.909719 27
69 163 12 21 1.948621 1.948997 28
70 171 12 31 1.936564 1.937242 28
71 155 12 34 1.972947 1.973615 26
72 167 12 52 1.724678 1.724682 23
73 138 13 53 1.694739 1.694743 23
74 184 14 53 1.694118 1.694122 24
75 148 15 53 1.695135 1.695139 23
76 118 16 53 1.694615 1.694619 24
77 68 17 19 3.266965 3.275641 35
78 168 18 20 3.256623 3.267914 35
79 116 21 23 3.260032 3.270795 35
80 177 22 24 3.260832 3.274629 35
81 133 25 27 3.257493 3.268925 35
82 122 26 28 3.267502 3.276370 35

Timing

Factor
Cpu 126861.72
System 323.40
Elapsed 127617.81


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