GENERAL INFO

Title: /AsMoW As01Mo01W11O40-0H-iso-3265920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115848
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMoO40W11
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 1.50
System 0.05
Elapsed 2.63

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.57
System 0.08
Elapsed 1.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.13

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -412.5852 eV
Kinetic Energy 415.7619 eV
Coulomb (Steric+OrbInt) Energy -64.1860 eV
XC Energy -387.3444 eV
Solvation -10.2882 eV
Total Bonding Energy -458.6419 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000069159
Orthogonalized Fragments: 0.00055599084885
SCF: 0.00035203908427

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
-0.08975578 0.79468178 -0.88682577 1.19416715

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.70158045 -0.21868909 0.21686407 1.24625689 -3.80626142 1.45532356

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.760584 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.689 41.868 227.827 319.384
Internal Energy (kcal.mol-1): 0.889 0.889 124.046 125.823
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.231 228.192
G (kJ.mol-1 // kcal.mol-1) -44121.7 // -10545.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.108399 -2.550066 2.556547
W -0.108414 -2.552552 -2.550898
W -0.107990 2.550756 2.557784
W 2.553416 -2.557379 0.113481
W 2.544595 2.557110 -0.113570
W -2.544236 2.558956 0.103992
W -2.551147 -2.554720 -0.103082
W -2.558358 -0.112413 -2.551627
W -2.556365 0.111550 2.551037
W 2.554860 -0.105231 2.549624
W 2.554068 0.104753 -2.545898
Mo 0.103535 2.557897 -2.577494
O 0.976212 -0.981195 0.980243
O -0.977044 -0.976006 -0.976495
O 0.988834 0.972805 -0.975336
O -0.973834 0.978660 0.976942
O -2.999339 -1.154258 1.150970
O 3.001620 -1.155041 -1.149048
O -2.993934 1.153233 -1.152438
O 2.994760 1.147983 1.149574
O 1.148614 -1.144664 -2.996049
O 1.151105 1.147779 3.002570
O -1.162578 1.155493 -3.005926
O -1.153358 -1.152954 2.994874
O -1.154586 3.005028 -1.149771
O -1.149921 -3.001416 1.149888
O 1.149887 2.996295 1.156618
O 1.152082 -2.995762 -1.152980
O 3.410344 -1.517782 1.514237
O -3.410162 -1.514910 -1.511748
O 3.410829 1.516442 -1.514416
O -3.406611 1.510761 1.511033
O 1.514532 -1.515432 3.408889
O 1.521036 1.516532 -3.412333
O -1.512555 1.508797 3.412804
O -1.511861 -1.508896 -3.410205
O -1.513185 -3.408027 -1.515803
O -1.513044 3.408863 1.520250
O 1.510758 -3.413430 1.512235
O 1.514751 3.413651 -1.511025
O -0.212146 -3.747132 3.753419
O 0.213133 -3.746549 -3.750413
O -0.215298 3.751286 -3.762770
O 0.212065 3.745731 3.756689
O 3.748262 -3.756225 -0.206950
O 3.742775 3.752798 0.209744
O -3.744347 3.754630 -0.210934
O -3.747396 -3.753050 0.214024
O -3.757897 0.205459 -3.746810
O -3.753664 -0.209250 3.747325
O 3.753099 0.212803 3.745960
O 3.750156 -0.214116 -3.744833
As 0.005443 0.001803 -0.001799

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 0.108399 -2.550066 2.556547 0.4361414E+07
2 -0.108414 -2.552552 -2.550898 0.4361414E+07
3 -0.107990 2.550756 2.557784 0.4361414E+07
4 2.553416 -2.557379 0.113481 0.4361414E+07
5 2.544595 2.557110 -0.113570 0.4361414E+07
6 -2.544236 2.558956 0.103992 0.4361414E+07
7 -2.551147 -2.554720 -0.103082 0.4361414E+07
8 -2.558358 -0.112413 -2.551627 0.4361414E+07
9 -2.556365 0.111550 2.551037 0.4361414E+07
10 2.554860 -0.105231 2.549624 0.4361414E+07
11 2.554068 0.104753 -2.545898 0.4361414E+07
12 0.103535 2.557897 -2.577494 0.1240647E+06
13 0.976212 -0.981195 0.980243 0.3190171E+03
14 -0.977044 -0.976006 -0.976495 0.3190182E+03
15 0.988834 0.972805 -0.975336 0.3190285E+03
16 -0.973834 0.978660 0.976942 0.3190185E+03
17 -2.999339 -1.154258 1.150970 0.3188703E+03
18 3.001620 -1.155041 -1.149048 0.3188713E+03
19 -2.993934 1.153233 -1.152438 0.3188752E+03
20 2.994760 1.147983 1.149574 0.3188713E+03
21 1.148614 -1.144664 -2.996049 0.3188717E+03
22 1.151105 1.147779 3.002570 0.3188708E+03
23 -1.162578 1.155493 -3.005926 0.3189458E+03
24 -1.153358 -1.152954 2.994874 0.3188702E+03
25 -1.154586 3.005028 -1.149771 0.3189427E+03
26 -1.149921 -3.001416 1.149888 0.3188711E+03
27 1.149887 2.996295 1.156618 0.3188708E+03
28 1.152082 -2.995762 -1.152980 0.3188700E+03
29 3.410344 -1.517782 1.514237 0.3189801E+03
30 -3.410162 -1.514910 -1.511748 0.3189803E+03
31 3.410829 1.516442 -1.514416 0.3189869E+03
32 -3.406611 1.510761 1.511033 0.3189806E+03
33 1.514532 -1.515432 3.408889 0.3189805E+03
34 1.521036 1.516532 -3.412333 0.3190533E+03
35 -1.512555 1.508797 3.412804 0.3189797E+03
36 -1.511861 -1.508896 -3.410205 0.3189803E+03
37 -1.513185 -3.408027 -1.515803 0.3189800E+03
38 -1.513044 3.408863 1.520250 0.3189799E+03
39 1.510758 -3.413430 1.512235 0.3189804E+03
40 1.514751 3.413651 -1.511025 0.3190496E+03
41 -0.212146 -3.747132 3.753419 0.3194091E+03
42 0.213133 -3.746549 -3.750413 0.3194095E+03
43 -0.215298 3.751286 -3.762770 0.3195597E+03
44 0.212065 3.745731 3.756689 0.3194096E+03
45 3.748262 -3.756225 -0.206950 0.3194099E+03
46 3.742775 3.752798 0.209744 0.3194093E+03
47 -3.744347 3.754630 -0.210934 0.3194082E+03
48 -3.747396 -3.753050 0.214024 0.3194098E+03
49 -3.757897 0.205459 -3.746810 0.3194094E+03
50 -3.753664 -0.209250 3.747325 0.3194098E+03
51 3.753099 0.212803 3.745960 0.3194091E+03
52 3.750156 -0.214116 -3.744833 0.3194095E+03
53 0.005443 0.001803 -0.001799 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.169235 -1.238326 -1.212614 0.2914646E-01 0.1200708E+00 0.2126594E-01 0.1584232E+01 -0.9827303E+01 0.2793764E-01 -0.2585757E-01 0.2080069E-02
56 -0.530702 -1.660813 0.530436 0.8959887E-02 0.3493632E-01 0.9806273E-03 0.7623837E+00 -0.1453885E+01 0.6932507E-02 -0.5130933E-02 0.1801573E-02
60 -1.734926 1.748404 -1.746698 0.1230588E-01 0.6234615E-01 0.2579977E-02 0.7249773E+00 -0.1245826E+01 0.1227434E-01 -0.8962141E-02 0.3312198E-02
61 -2.882935 -0.159936 -0.160290 0.5434834E-02 0.2237925E-01 0.5646147E-03 0.5173027E+00 -0.2912745E+01 0.4212243E-02 -0.2829675E-02 0.1382569E-02
66 -1.227476 2.169913 1.224631 0.2921601E-01 0.1204032E+00 0.2139820E-01 0.1586146E+01 -0.9940919E+01 0.2802459E-01 -0.2594837E-01 0.2076221E-02
68 -2.884104 0.161799 0.161336 0.5429383E-02 0.2237155E-01 0.5602266E-03 0.5166159E+00 -0.2789515E+01 0.4210155E-02 -0.2827421E-02 0.1382734E-02
78 -0.152828 -0.140563 -2.889232 0.5413394E-02 0.2216064E-01 0.5714972E-03 0.5189754E+00 -0.3587438E+01 0.4172642E-02 -0.2805123E-02 0.1367519E-02
79 -1.658781 -0.529728 0.533763 0.8924871E-02 0.3471798E-01 0.9696787E-03 0.7621877E+00 -0.1455369E+01 0.6888898E-02 -0.5098300E-02 0.1790598E-02
80 -1.740364 -1.742635 1.738016 0.1246677E-01 0.6319571E-01 0.2648941E-02 0.7308846E+00 -0.1240422E+01 0.1245715E-01 -0.9115373E-02 0.3341777E-02
81 0.534207 0.531000 1.660270 0.8984743E-02 0.3492997E-01 0.9837673E-03 0.7660510E+00 -0.1457854E+01 0.6936585E-02 -0.5140676E-02 0.1795909E-02
83 -1.241165 -2.168067 -1.210350 0.2920214E-01 0.1202660E+00 0.2133190E-01 0.1586700E+01 -0.9748148E+01 0.2799542E-01 -0.2592434E-01 0.2071079E-02
84 -1.655979 0.533518 -0.531479 0.8981240E-02 0.3497612E-01 0.9866084E-03 0.7645432E+00 -0.1458234E+01 0.6943552E-02 -0.5143073E-02 0.1800479E-02
85 -2.165842 1.245395 1.205505 0.2921252E-01 0.1204503E+00 0.2141635E-01 0.1585210E+01 -0.9992177E+01 0.2803085E-01 -0.2594911E-01 0.2081732E-02
90 -1.228968 1.220317 2.170266 0.2912003E-01 0.1198404E+00 0.2116193E-01 0.1584879E+01 -0.9567758E+01 0.2788726E-01 -0.2581442E-01 0.2072846E-02
95 0.533941 -1.657412 -0.532318 0.9009099E-02 0.3502054E-01 0.9913243E-03 0.7675251E+00 -0.1460736E+01 0.6956722E-02 -0.5158307E-02 0.1798414E-02
97 -0.164211 -2.885408 -0.166345 0.5478795E-02 0.2257725E-01 0.5707649E-03 0.5196975E+00 -0.2793767E+01 0.4251763E-02 -0.2859215E-02 0.1392548E-02
99 1.660010 0.524017 0.537643 0.9140764E-02 0.3550010E-01 0.1021701E-02 0.7756891E+00 -0.1464387E+01 0.7064061E-02 -0.5253096E-02 0.1810965E-02
100 -0.519664 1.664157 -0.545364 0.8791279E-02 0.3397697E-01 0.9449790E-03 0.7594781E+00 -0.1475687E+01 0.6738027E-02 -0.4981811E-02 0.1756216E-02
102 -0.525683 0.545024 -1.665857 0.8717370E-02 0.3367846E-01 0.9270730E-03 0.7555041E+00 -0.1473877E+01 0.6673251E-02 -0.4926889E-02 0.1746363E-02
104 -0.143871 2.886976 0.144507 0.5429543E-02 0.2219395E-01 0.5806582E-03 0.5207757E+00 -0.4052268E+01 0.4180578E-02 -0.2812668E-02 0.1367910E-02
106 -1.224997 -1.224958 -2.168844 0.2921142E-01 0.1204035E+00 0.2139582E-01 0.1585727E+01 -0.9929203E+01 0.2802254E-01 -0.2594421E-01 0.2078327E-02
108 -0.532357 -0.530031 1.658099 0.8980034E-02 0.3501058E-01 0.9871373E-03 0.7636196E+00 -0.1456619E+01 0.6949046E-02 -0.5145446E-02 0.1803600E-02
109 1.225021 -2.172826 1.227565 0.2931184E-01 0.1208707E+00 0.2155933E-01 0.1588659E+01 -0.9868450E+01 0.2814604E-01 -0.2607441E-01 0.2071627E-02
117 0.537844 1.656689 0.533116 0.9029936E-02 0.3502126E-01 0.9936571E-03 0.7704703E+00 -0.1463700E+01 0.6961161E-02 -0.5167008E-02 0.1794153E-02
120 -0.167110 0.163857 2.886822 0.5473137E-02 0.2256283E-01 0.5670453E-03 0.5191348E+00 -0.2718449E+01 0.4248519E-02 -0.2856331E-02 0.1392188E-02
121 0.178375 0.194094 -2.888636 0.5352992E-02 0.2224976E-01 0.5283639E-03 0.5073203E+00 -0.2277936E+01 0.4178616E-02 -0.2794792E-02 0.1383823E-02
125 0.168571 -2.886362 0.166632 0.5472951E-02 0.2256817E-01 0.5651404E-03 0.5189825E+00 -0.2672100E+01 0.4249382E-02 -0.2856721E-02 0.1392661E-02
128 0.165073 -0.168089 2.885317 0.5475352E-02 0.2256554E-01 0.5686966E-03 0.5194225E+00 -0.2760855E+01 0.4249301E-02 -0.2857216E-02 0.1392085E-02
129 0.183964 2.891350 -0.188287 0.5354295E-02 0.2224364E-01 0.5240181E-03 0.5076655E+00 -0.2213392E+01 0.4177788E-02 -0.2794665E-02 0.1383123E-02
131 2.175698 1.229431 -1.221238 0.2961249E-01 0.1225125E+00 0.2213116E-01 0.1594255E+01 -0.9743498E+01 0.2855691E-01 -0.2648571E-01 0.2071202E-02
135 0.531486 -0.534017 -1.655569 0.9098908E-02 0.3530797E-01 0.1010578E-02 0.7739672E+00 -0.1464418E+01 0.7023295E-02 -0.5219598E-02 0.1803697E-02
136 1.663979 -0.541703 -0.524253 0.9055368E-02 0.3515873E-01 0.9989946E-03 0.7710636E+00 -0.1460673E+01 0.6989355E-02 -0.5189028E-02 0.1800327E-02
138 1.248222 -1.206334 2.170560 0.2938252E-01 0.1211829E+00 0.2167078E-01 0.1590939E+01 -0.9838647E+01 0.2823026E-01 -0.2616479E-01 0.2065466E-02
142 1.740535 -1.737375 -1.739406 0.1244732E-01 0.6304927E-01 0.2636363E-02 0.7306780E+00 -0.1240104E+01 0.1242774E-01 -0.9093165E-02 0.3334576E-02
148 1.081658 1.376943 -2.164231 0.2790392E-01 0.1128467E+00 0.1720548E-01 0.1567592E+01 -0.3803700E+01 0.2617851E-01 -0.2414535E-01 0.2033160E-02
150 1.067155 2.161590 -1.392392 0.2775716E-01 0.1117779E+00 0.1652440E-01 0.1568732E+01 -0.3387629E+01 0.2593589E-01 -0.2392730E-01 0.2008593E-02
151 1.738111 1.737348 1.742126 0.1244736E-01 0.6304947E-01 0.2636412E-02 0.7306802E+00 -0.1240509E+01 0.1242779E-01 -0.9093205E-02 0.3334581E-02
155 2.169430 -1.222482 1.234800 0.2920161E-01 0.1202043E+00 0.2130788E-01 0.1587466E+01 -0.9689913E+01 0.2798490E-01 -0.2591872E-01 0.2066184E-02
157 2.885278 -0.173434 0.169833 0.5501612E-02 0.2268876E-01 0.5712143E-03 0.5207377E+00 -0.2671626E+01 0.4273748E-02 -0.2875305E-02 0.1398443E-02
158 2.881256 0.170527 -0.173273 0.5497071E-02 0.2266969E-01 0.5637685E-03 0.5204590E+00 -0.2564282E+01 0.4269891E-02 -0.2872361E-02 0.1397530E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.199133 -3.203839 0.068026 0.2538649E+00 0.9205239E+00 0.3470367E+01 0.7619313E+01 0.1171338E-02 0.4456606E+00 -0.6611903E+00 -0.2155297E+00
57 -2.888562 -0.004225 -0.004586 0.5463935E-02 0.2191614E-01 0.6575562E-03 0.5329563E+00 0.3167196E+01 0.4139371E-02 -0.2799707E-02 0.1339664E-02
58 -1.800098 2.779658 -0.564177 0.1455714E+00 0.6106702E+00 0.1191418E+01 0.4545692E+01 0.1100465E-01 0.2174416E+00 -0.2822157E+00 -0.6477408E-01
59 -2.988783 -1.989686 -0.851352 0.1402242E+00 0.5528731E+00 0.1036510E+01 0.4717290E+01 0.3373021E-01 0.2008148E+00 -0.2634113E+00 -0.6259653E-01
62 -2.992696 -0.857742 -1.986264 0.1428895E+00 0.5638074E+00 0.1080785E+01 0.4773274E+01 0.3624038E-01 0.2061015E+00 -0.2712512E+00 -0.6514967E-01
64 -3.194283 3.206608 -0.065945 0.2535607E+00 0.9198593E+00 0.3463086E+01 0.7609596E+01 0.1528706E-02 0.4449664E+00 -0.6599681E+00 -0.2150016E+00
65 -1.721518 1.731164 0.531578 0.4698313E-01 0.1926199E+00 0.8881738E-01 0.2188510E+01 0.1113290E-01 0.4966793E-01 -0.5118088E-01 -0.1512950E-02
67 -3.208088 0.059143 -3.199015 0.2536871E+00 0.9202786E+00 0.3466674E+01 0.7612450E+01 0.1286577E-02 0.4452787E+00 -0.6604878E+00 -0.2152091E+00
69 -3.204900 -0.061574 3.199048 0.2538653E+00 0.9205297E+00 0.3470378E+01 0.7619285E+01 0.1201642E-02 0.4456624E+00 -0.6611924E+00 -0.2155300E+00
70 -2.775808 -0.561864 1.802548 0.1399849E+00 0.5899919E+00 0.1100614E+01 0.4407941E+01 0.8644969E-02 0.2066924E+00 -0.2658868E+00 -0.5919441E-01
71 -2.774077 0.560940 -1.803445 0.1408169E+00 0.5940652E+00 0.1115641E+01 0.4421170E+01 0.8586944E-02 0.2084468E+00 -0.2683774E+00 -0.5993054E-01
72 -2.989845 0.855311 1.985471 0.1440165E+00 0.5677742E+00 0.1098711E+01 0.4802398E+01 0.3736635E-01 0.2082406E+00 -0.2745377E+00 -0.6629705E-01
73 -2.773620 -1.805592 0.564335 0.1422022E+00 0.5997204E+00 0.1139588E+01 0.4451516E+01 0.7969059E-02 0.2111894E+00 -0.2724488E+00 -0.6125935E-01
74 -2.767870 1.807137 -0.563899 0.1401443E+00 0.5910978E+00 0.1104413E+01 0.4408046E+01 0.8119044E-02 0.2070824E+00 -0.2663903E+00 -0.5930794E-01
75 -2.983630 1.989520 0.851038 0.1385690E+00 0.5463257E+00 0.1009442E+01 0.4680278E+01 0.3225644E-01 0.1975941E+00 -0.2586068E+00 -0.6101270E-01
77 -1.989528 -0.854408 -2.989350 0.1421404E+00 0.5602678E+00 0.1067317E+01 0.4761534E+01 0.3605699E-01 0.2045336E+00 -0.2690002E+00 -0.6446661E-01
82 -0.563173 -1.802848 2.773623 0.1420889E+00 0.5990741E+00 0.1136871E+01 0.4450405E+01 0.8415220E-02 0.2109341E+00 -0.2720997E+00 -0.6116558E-01
86 -0.039388 -0.026077 -2.893532 0.5426199E-02 0.2176294E-01 0.6468192E-03 0.5305444E+00 0.3327323E+01 0.4108249E-02 -0.2775762E-02 0.1332487E-02
88 -1.726503 -1.727791 -0.530952 0.4681693E-01 0.1917941E+00 0.8797921E-01 0.2184991E+01 0.1098657E-01 0.4942686E-01 -0.5090519E-01 -0.1478340E-02
91 -1.983876 2.991824 0.856578 0.1413113E+00 0.5569604E+00 0.1053857E+01 0.4743331E+01 0.3550801E-01 0.2029037E+00 -0.2665673E+00 -0.6366361E-01
92 -0.531835 1.727102 1.729673 0.4710184E-01 0.1932335E+00 0.8942296E-01 0.2190756E+01 0.1102426E-01 0.4984422E-01 -0.5138007E-01 -0.1535853E-02
93 -1.727433 0.536046 1.726422 0.4677668E-01 0.1917876E+00 0.8784507E-01 0.2181934E+01 0.1153396E-01 0.4940076E-01 -0.5085462E-01 -0.1453865E-02
94 -1.811482 0.561822 -2.776770 0.1399189E+00 0.5868604E+00 0.1094027E+01 0.4427978E+01 0.1025176E-01 0.2060853E+00 -0.2654555E+00 -0.5937017E-01
96 -1.988951 0.853854 2.990501 0.1419376E+00 0.5595828E+00 0.1064554E+01 0.4756030E+01 0.3514351E-01 0.2041551E+00 -0.2684146E+00 -0.6425945E-01
98 -1.801617 -2.776250 0.563907 0.1424166E+00 0.6001987E+00 0.1141962E+01 0.4459154E+01 0.8262005E-02 0.2115489E+00 -0.2730481E+00 -0.6149922E-01
107 -1.729852 -0.535085 -1.726640 0.4691420E-01 0.1925053E+00 0.8857120E-01 0.2184461E+01 0.1152885E-01 0.4960589E-01 -0.5108546E-01 -0.1479574E-02
111 -0.855008 -2.988707 -1.988165 0.1426782E+00 0.5625055E+00 0.1076664E+01 0.4772537E+01 0.3620972E-01 0.2056084E+00 -0.2705903E+00 -0.6498198E-01
112 -0.564955 1.813942 -2.784993 0.1322320E+00 0.5570074E+00 0.9558701E+00 0.4245998E+01 0.1304733E-01 0.1913784E+00 -0.2435050E+00 -0.5212657E-01
113 -0.854246 1.984472 2.993450 0.1414707E+00 0.5578731E+00 0.1057024E+01 0.4744479E+01 0.3502750E-01 0.2032629E+00 -0.2670575E+00 -0.6379463E-01
114 -0.853849 -1.985311 -2.988819 0.1407927E+00 0.5548859E+00 0.1045474E+01 0.4731981E+01 0.3424710E-01 0.2018855E+00 -0.2650496E+00 -0.6316406E-01
115 -0.533657 -1.726634 -1.726079 0.4715765E-01 0.1934149E+00 0.8962929E-01 0.2193024E+01 0.1099846E-01 0.4990930E-01 -0.5146488E-01 -0.1555574E-02
118 -0.559441 2.775520 -1.820484 0.1267360E+00 0.5320772E+00 0.8689416E+00 0.4141319E+01 0.7549318E-02 0.1804921E+00 -0.2279649E+00 -0.4747279E-01
119 -0.466140 0.472330 0.469638 0.1874334E+00 0.5206395E+00 0.1408148E+01 0.8124956E+01 0.1091153E-03 0.2630305E+00 -0.3959010E+00 -0.1328706E+00
122 0.562431 -2.772246 -1.803248 0.1417591E+00 0.5979054E+00 0.1131630E+01 0.4441870E+01 0.8349680E-02 0.2103100E+00 -0.2711436E+00 -0.6083363E-01
123 0.065091 -3.199285 -3.200644 0.2538022E+00 0.9208605E+00 0.3469935E+01 0.7613396E+01 0.1144129E-02 0.4455966E+00 -0.6609780E+00 -0.2153814E+00
124 -0.002733 -2.891386 -0.004886 0.5512477E-02 0.2208769E-01 0.6713779E-03 0.5366702E+00 0.2932576E+01 0.4175190E-02 -0.2828458E-02 0.1346732E-02
126 -0.560772 -2.774094 1.804497 0.1393901E+00 0.5871231E+00 0.1089695E+01 0.4398154E+01 0.8249909E-02 0.2054479E+00 -0.2641151E+00 -0.5866715E-01
127 -0.064539 -3.198458 3.204819 0.2537230E+00 0.9212062E+00 0.3469361E+01 0.7606578E+01 0.1183163E-02 0.4455021E+00 -0.6607027E+00 -0.2152006E+00
130 -0.066327 3.196759 -3.211893 0.2431766E+00 0.8631936E+00 0.3120882E+01 0.7563238E+01 0.1510615E-03 0.4158881E+00 -0.6159777E+00 -0.2000896E+00
132 -0.045955 2.892411 0.045564 0.5437929E-02 0.2181744E-01 0.6463128E-03 0.5311273E+00 0.3728608E+01 0.4119066E-02 -0.2783773E-02 0.1335293E-02
133 0.064711 3.198032 3.207185 0.2538160E+00 0.9208414E+00 0.3470155E+01 0.7614241E+01 0.1138608E-02 0.4456197E+00 -0.6610291E+00 -0.2154094E+00
134 0.538031 1.731523 -1.742380 0.4171302E-01 0.1772628E+00 0.7175721E-01 0.1950361E+01 0.7964019E-02 0.4394907E-01 -0.4358244E-01 0.3666297E-03
137 0.472752 -0.471726 0.471207 0.1871867E+00 0.5201060E+00 0.1403901E+01 0.8115457E+01 0.4998252E-03 0.2625551E+00 -0.3950837E+00 -0.1325286E+00
139 0.561935 1.800566 2.778228 0.1406796E+00 0.5927779E+00 0.1111832E+01 0.4423572E+01 0.8117002E-02 0.2080545E+00 -0.2679145E+00 -0.5986001E-01
140 0.851483 1.995089 -2.996600 0.1332739E+00 0.5223988E+00 0.9105141E+00 0.4586900E+01 0.5027675E-01 0.1869078E+00 -0.2432158E+00 -0.5630807E-01
141 0.560124 -1.799790 -2.771642 0.1398821E+00 0.5890292E+00 0.1097729E+01 0.4409741E+01 0.8134321E-02 0.2063993E+00 -0.2655413E+00 -0.5914198E-01
143 0.533294 -1.727966 1.730539 0.4756044E-01 0.1954707E+00 0.9170715E-01 0.2200938E+01 0.1120840E-01 0.5050425E-01 -0.5214081E-01 -0.1636564E-02
144 0.855772 -1.987603 2.990993 0.1429459E+00 0.5632477E+00 0.1080304E+01 0.4781162E+01 0.3714788E-01 0.2060821E+00 -0.2713522E+00 -0.6527012E-01
145 0.853133 -2.990152 1.988982 0.1403444E+00 0.5528199E+00 0.1037612E+01 0.4724486E+01 0.3402185E-01 0.2009612E+00 -0.2637175E+00 -0.6275626E-01
147 0.479956 0.469359 -0.470613 0.1891884E+00 0.5281301E+00 0.1442575E+01 0.8135103E+01 0.2632688E-02 0.2670380E+00 -0.4020436E+00 -0.1350055E+00
149 0.000804 -0.004031 2.891530 0.5510446E-02 0.2208014E-01 0.6707438E-03 0.5365241E+00 0.2945595E+01 0.4173629E-02 -0.2827223E-02 0.1346407E-02
152 2.890166 -0.005171 0.001889 0.5540512E-02 0.2217889E-01 0.6783191E-03 0.5390013E+00 0.2714753E+01 0.4194584E-02 -0.2844445E-02 0.1350139E-02
153 0.846712 2.987711 -2.001353 0.1275748E+00 0.4987213E+00 0.8250896E+00 0.4467146E+01 0.4350203E-01 0.1759478E+00 -0.2272152E+00 -0.5126743E-01
154 1.802474 -0.560369 -2.769305 0.1418203E+00 0.5981495E+00 0.1132780E+01 0.4443249E+01 0.7815791E-02 0.2104302E+00 -0.2713231E+00 -0.6089284E-01
156 1.727992 -0.534369 1.727390 0.4709721E-01 0.1930009E+00 0.8923949E-01 0.2193037E+01 0.1085685E-01 0.4980256E-01 -0.5135490E-01 -0.1552343E-02
159 2.990415 -1.992090 0.857714 0.1426369E+00 0.5621838E+00 0.1075747E+01 0.4772964E+01 0.3601418E-01 0.2055008E+00 -0.2704556E+00 -0.6495481E-01
160 1.986597 -2.993774 0.856803 0.1427096E+00 0.5624655E+00 0.1076665E+01 0.4774626E+01 0.3662742E-01 0.2056427E+00 -0.2706690E+00 -0.6502631E-01
161 1.992851 0.854252 -2.987873 0.1398437E+00 0.5492459E+00 0.1028215E+01 0.4726986E+01 0.3475175E-01 0.1997192E+00 -0.2621270E+00 -0.6240775E-01
162 1.728736 1.726584 -0.534491 0.4814285E-01 0.1978712E+00 0.9448454E-01 0.2218794E+01 0.1089718E-01 0.5127168E-01 -0.5307555E-01 -0.1803873E-02
163 1.727384 -1.731513 0.537785 0.4704967E-01 0.1929901E+00 0.8910536E-01 0.2189471E+01 0.1120135E-01 0.4977111E-01 -0.5129469E-01 -0.1523583E-02
164 1.989505 -0.854108 2.987390 0.1397746E+00 0.5504660E+00 0.1028017E+01 0.4712627E+01 0.3356925E-01 0.1998335E+00 -0.2620506E+00 -0.6221703E-01
165 1.984647 2.994385 -0.856734 0.1456977E+00 0.5727811E+00 0.1125361E+01 0.4853394E+01 0.4081236E-01 0.2112940E+00 -0.2793928E+00 -0.6809875E-01
166 1.733383 0.529044 -1.722371 0.4823041E-01 0.1980753E+00 0.9483748E-01 0.2223230E+01 0.1114248E-01 0.5136117E-01 -0.5320352E-01 -0.1842350E-02
167 1.804094 0.561450 2.774594 0.1412220E+00 0.5950445E+00 0.1121507E+01 0.4435072E+01 0.8262803E-02 0.2091352E+00 -0.2695092E+00 -0.6037402E-01
168 2.775681 -1.807592 -0.558055 0.1397938E+00 0.5888127E+00 0.1096351E+01 0.4406726E+01 0.8754282E-02 0.2062495E+00 -0.2652958E+00 -0.5904629E-01
169 2.986664 1.991202 -0.857148 0.1410077E+00 0.5553632E+00 0.1048973E+01 0.4739954E+01 0.3494213E-01 0.2022437E+00 -0.2656466E+00 -0.6340289E-01
170 2.767903 1.803929 0.557963 0.1377684E+00 0.5806130E+00 0.1062598E+01 0.4361563E+01 0.8041679E-02 0.2022847E+00 -0.2594161E+00 -0.5713143E-01
171 0.561243 2.771773 1.808381 0.1413540E+00 0.5959944E+00 0.1124709E+01 0.4434905E+01 0.7876035E-02 0.2094648E+00 -0.2699311E+00 -0.6046624E-01
172 2.776121 -0.565686 -1.798661 0.1418699E+00 0.5984282E+00 0.1133653E+01 0.4443769E+01 0.7912689E-02 0.2105412E+00 -0.2714754E+00 -0.6093418E-01
173 2.990634 -0.855691 1.987016 0.1406121E+00 0.5543287E+00 0.1042740E+01 0.4726616E+01 0.3458522E-01 0.2015589E+00 -0.2645356E+00 -0.6297672E-01
174 3.201869 -0.067243 -3.195236 0.2533935E+00 0.9219218E+00 0.3466139E+01 0.7584232E+01 0.1196599E-02 0.4449899E+00 -0.6594993E+00 -0.2145094E+00
175 3.203909 0.066343 3.197649 0.2537504E+00 0.9205835E+00 0.3468113E+01 0.7613094E+01 0.1203416E-02 0.4454509E+00 -0.6607560E+00 -0.2153051E+00
176 3.200616 -3.206766 -0.059414 0.2538554E+00 0.9209628E+00 0.3471258E+01 0.7615206E+01 0.1152613E-02 0.4457156E+00 -0.6611904E+00 -0.2154748E+00
177 3.193553 3.204643 0.060855 0.2533723E+00 0.9217900E+00 0.3465402E+01 0.7584258E+01 0.1323435E-02 0.4449272E+00 -0.6594069E+00 -0.2144797E+00
178 -1.987109 -2.989330 -0.853483 0.1404368E+00 0.5536059E+00 0.1039799E+01 0.4722958E+01 0.3404369E-01 0.2012117E+00 -0.2640219E+00 -0.6281023E-01
179 -1.806254 -0.560910 2.771051 0.1394868E+00 0.5880544E+00 0.1092160E+01 0.4396271E+01 0.8402028E-02 0.2057277E+00 -0.2644417E+00 -0.5871406E-01
180 -0.854448 2.988216 1.993723 0.1417326E+00 0.5587360E+00 0.1060975E+01 0.4751775E+01 0.3534582E-01 0.2037472E+00 -0.2678103E+00 -0.6406316E-01
181 -0.467758 -0.469126 -0.471258 0.1873994E+00 0.5205286E+00 0.1407548E+01 0.8124228E+01 0.2909918E-04 0.2629586E+00 -0.3957851E+00 -0.1328265E+00
182 1.804222 -2.774497 -0.560088 0.1398942E+00 0.5896695E+00 0.1098999E+01 0.4405589E+01 0.8409155E-02 0.2065216E+00 -0.2656259E+00 -0.5910426E-01
183 1.798952 2.774552 0.562329 0.1406054E+00 0.5932528E+00 0.1112456E+01 0.4416144E+01 0.8421399E-02 0.2080375E+00 -0.2677619E+00 -0.5972435E-01
184 2.772859 0.561953 1.800609 0.1432642E+00 0.6035768E+00 0.1155951E+01 0.4478266E+01 0.8466295E-02 0.2132202E+00 -0.2755462E+00 -0.6232600E-01
185 2.990761 0.854746 -1.985168 0.1414186E+00 0.5576290E+00 0.1056466E+01 0.4743643E+01 0.3638523E-01 0.2031545E+00 -0.2669018E+00 -0.6374729E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 -1.092055 1.114072 -1.118160 0.5252444E-02 0.2031464E-01 0.1500680E-03 0.5383604E+00 -0.4819548E-01 0.3841464E-02 -0.2604269E-02 0.1237195E-02
76 -2.316570 0.002306 0.003307 0.4768884E-02 0.1947150E-01 0.1818631E-03 0.4781620E+00 -0.2864554E+00 0.3633188E-02 -0.2398502E-02 0.1234686E-02
87 1.109900 -1.110052 -1.103484 0.5381587E-02 0.2089170E-01 0.1578630E-03 0.5451174E+00 -0.2493067E-01 0.3956468E-02 -0.2690011E-02 0.1266457E-02
89 -1.105913 -1.105679 1.103542 0.5317303E-02 0.2070277E-01 0.1552447E-03 0.5391842E+00 -0.1984558E-01 0.3915570E-02 -0.2655448E-02 0.1260122E-02
101 1.104452 1.106722 1.112249 0.5379970E-02 0.2088550E-01 0.1577543E-03 0.5450061E+00 -0.1468060E-01 0.3955197E-02 -0.2689019E-02 0.1266178E-02
103 0.013577 2.319612 -0.018632 0.4730099E-02 0.1927023E-01 0.1791719E-03 0.4766249E+00 -0.3329423E+00 0.3594399E-02 -0.2371241E-02 0.1223158E-02
105 0.001149 0.018989 -2.320017 0.4724603E-02 0.1925914E-01 0.1790399E-03 0.4759761E+00 -0.3218037E+00 0.3591811E-02 -0.2368836E-02 0.1222975E-02
110 -0.001284 -0.000074 2.315601 0.4795841E-02 0.1958669E-01 0.1830534E-03 0.4798365E+00 -0.2869467E+00 0.3656049E-02 -0.2415425E-02 0.1240624E-02
116 0.000310 -2.315460 -0.000360 0.4797491E-02 0.1959326E-01 0.1831799E-03 0.4799508E+00 -0.2871353E+00 0.3657368E-02 -0.2416422E-02 0.1240947E-02
146 2.321587 -0.013130 0.008167 0.4845097E-02 0.1975112E-01 0.1882435E-03 0.4840151E+00 -0.2968515E+00 0.3690179E-02 -0.2442580E-02 0.1247600E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 143 1 13 2.387298 2.389013 30
2 82 1 24 1.932896 1.933303 28
3 126 1 26 1.940561 1.940963 27
4 144 1 33 1.942721 1.943405 29
5 145 1 39 1.950025 1.950713 27
6 127 1 41 1.722851 1.722855 21
7 115 2 14 2.391393 2.393115 30
8 141 2 21 1.939183 1.939586 27
9 122 2 28 1.933769 1.934177 27
10 114 2 36 1.948663 1.949355 27
11 111 2 37 1.943359 1.944041 27
12 123 2 42 1.722746 1.722749 22
13 134 3 15 2.421400 2.422964 31
14 112 3 23 1.937352 1.937886 28
15 118 3 25 1.954786 1.955315 28
16 140 3 34 1.946974 1.947815 26
17 153 3 40 1.964994 1.965848 27
18 130 3 43 1.711932 1.711947 23
19 92 4 16 2.391701 2.393424 31
20 139 4 22 1.936879 1.937288 28
21 171 4 27 1.934948 1.935306 23
22 113 4 35 1.946674 1.947363 27
23 180 4 38 1.946022 1.946670 23
24 133 4 44 1.722722 1.722728 25
25 163 5 13 2.392322 2.394041 30
26 168 5 18 1.939437 1.939842 27
27 182 5 28 1.939030 1.939390 23
28 159 5 29 1.943504 1.944187 28
29 160 5 39 1.943314 1.944002 28
30 176 5 45 1.722662 1.722665 20
31 162 6 15 2.381818 2.383579 31
32 170 6 20 1.945204 1.945566 23
33 183 6 27 1.936872 1.937234 23
34 169 6 31 1.948261 1.948901 23
35 165 6 40 1.935749 1.936420 27
36 177 6 46 1.723321 1.723326 22
37 65 7 16 2.392810 2.394529 30
38 74 7 19 1.938273 1.938660 27
39 58 7 25 1.924066 1.924516 27
40 75 7 32 1.955036 1.955725 26
41 91 7 38 1.947174 1.947860 28
42 64 7 47 1.723102 1.723107 22
43 88 8 14 2.394366 2.396103 30
44 73 8 17 1.932567 1.932972 27
45 98 8 26 1.932073 1.932484 27
46 59 8 30 1.950244 1.950935 27
47 178 8 37 1.949686 1.950343 23
48 55 8 48 1.722661 1.722667 25
49 107 9 14 2.393195 2.394932 30
50 71 9 19 1.936315 1.936717 27
51 94 9 23 1.939633 1.940070 27
52 62 9 30 1.942657 1.943336 27
53 77 9 36 1.944859 1.945545 28
54 67 9 49 1.722905 1.722908 23
55 93 10 16 2.394589 2.396330 30
56 70 10 17 1.938733 1.939140 27
57 179 10 24 1.940204 1.940563 23
58 72 10 32 1.939670 1.940358 27
59 96 10 35 1.945374 1.946058 28
60 69 10 50 1.722655 1.722659 22
61 156 11 13 2.392154 2.393862 31
62 184 11 20 1.929818 1.930178 23
63 167 11 22 1.935387 1.935791 28
64 173 11 29 1.949148 1.949800 23
65 164 11 33 1.951739 1.952430 27
66 175 11 51 1.722830 1.722833 23
67 166 12 15 2.381205 2.382957 30
68 172 12 18 1.933539 1.933899 23
69 154 12 21 1.933644 1.934051 28
70 185 12 31 1.947013 1.947663 23
71 161 12 34 1.952175 1.952847 26
72 174 12 52 1.723296 1.723299 20
73 137 13 53 1.695017 1.695019 23
74 181 14 53 1.694527 1.694527 23
75 147 15 53 1.690467 1.690470 23
76 119 16 53 1.694452 1.694454 24
77 57 17 19 3.260403 3.269363 35
78 152 18 20 3.253864 3.262789 35
79 86 21 23 3.260741 3.271035 35
80 149 22 24 3.256375 3.265178 35
81 132 25 27 3.260383 3.272018 35
82 124 26 28 3.256141 3.264960 35

Timing

Factor
Cpu 258864.03
System 849.09
Elapsed 261184.11


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