GENERAL INFO

Title: /AsTaW As01Ta04W05O34-3H-iso-2593
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114774
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO34Ta4W5
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: -10
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 0.69
System 0.04
Elapsed 1.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 1.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.08
Elapsed 3.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.06
Elapsed 3.15

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.2301 eV
Kinetic Energy 362.7425 eV
Coulomb (Steric+OrbInt) Energy 36.7872 eV
XC Energy -383.9707 eV
Solvation -124.1417 eV
Total Bonding Energy -412.8128 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052277
Orthogonalized Fragments: 0.00039965274700
SCF: 0.00027383381530

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
-40.74437627 -1.64067592 7.71117730 41.50009964

Quadrupole moment

XX YY ZZ XY XZ YZ
72.05220300 18.81201818 -7.67075617 0.63183456 1.53708401 -72.68403756

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.788541 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.019 41.032 206.304 296.355
Internal Energy (kcal.mol-1): 0.889 0.889 120.132 121.909
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 191.376 197.337
G (kJ.mol-1 // kcal.mol-1) -39687.5 // -9485.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.656386 -3.120344 -1.907268
W -0.469109 3.164281 1.729085
W -0.055853 -0.123981 3.611381
W 0.490836 -3.091819 1.890528
W -0.454380 3.149423 -1.745030
O -0.147923 0.055124 -5.463359
O 3.940371 3.763180 0.044548
O -0.138824 0.127807 5.371022
O 0.515441 -0.734297 -1.386584
O -1.939347 0.030174 -0.008929
O 0.254275 1.660477 -0.008379
O 0.507795 -0.728330 1.376960
O -1.242815 -3.057625 1.330224
O -0.009146 1.803023 -2.966849
O -1.780956 -0.240060 3.157765
O 3.054441 1.382499 -1.399326
O -2.214974 2.302909 -1.513350
O 3.311282 -0.958975 -0.023301
O -2.201551 2.246224 1.575278
O 0.997385 -3.376237 0.000046
O 0.032324 1.747673 2.954084
O -1.235657 -3.124344 -1.319842
O 3.026217 1.331434 1.380083
O -1.923554 -0.257711 -3.257797
O 1.994248 -0.158478 -3.518662
O -0.952722 4.484776 -2.785959
O 1.344496 3.601714 -1.373618
O 0.123565 -2.109739 3.544367
O 2.431472 -2.503646 -2.120365
O -0.872278 4.021840 0.037263
O 2.370670 -2.497982 2.116037
O 0.661720 -4.730652 2.553289
O 1.949616 -0.125144 3.483428
O 0.096758 -2.240142 -3.492259
O 1.352829 3.577245 1.429598
O 0.820851 -4.779634 -2.501285
O 4.733538 -0.710992 -2.628950
O -0.956035 4.441849 2.842393
O 4.699798 -0.794145 2.595189
Ta 3.031552 -0.630534 1.888398
Ta -0.138793 -0.171836 -3.645419
Ta 2.547967 2.603866 0.023807
Ta 3.054396 -0.529622 -1.953350
As -0.253747 -0.027073 -0.012506
H -2.165915 1.355797 1.111775
H -2.177431 1.389212 -1.099582
H -1.299517 -3.063285 -0.310378

Total CPs

Type CP Number
3,-3 47
3,-1 68
3,+1 32
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.656386 -3.120344 -1.907268 0.4361415E+07
2 -0.469109 3.164281 1.729085 0.4361415E+07
3 -0.055853 -0.123981 3.611381 0.4361414E+07
4 0.490836 -3.091819 1.890528 0.4361415E+07
5 -0.454380 3.149423 -1.745030 0.4361415E+07
6 -0.147923 0.055124 -5.463359 0.3190104E+03
7 3.940371 3.763180 0.044548 0.3190520E+03
8 -0.138824 0.127807 5.371022 0.3191385E+03
9 0.515441 -0.734297 -1.386584 0.3190373E+03
10 -1.939347 0.030174 -0.008929 0.3191836E+03
11 0.254275 1.660477 -0.008379 0.3189768E+03
12 0.507795 -0.728330 1.376960 0.3190368E+03
13 -1.242815 -3.057625 1.330224 0.3191034E+03
14 -0.009146 1.803023 -2.966849 0.3188592E+03
15 -1.780956 -0.240060 3.157765 0.3191956E+03
16 3.054441 1.382499 -1.399326 0.3188048E+03
17 -2.214974 2.302909 -1.513350 0.3186824E+03
18 3.311282 -0.958975 -0.023301 0.3188154E+03
19 -2.201551 2.246224 1.575278 0.3186834E+03
20 0.997385 -3.376237 0.000046 0.3188414E+03
21 0.032324 1.747673 2.954084 0.3188298E+03
22 -1.235657 -3.124344 -1.319842 0.3187101E+03
23 3.026217 1.331434 1.380083 0.3188232E+03
24 -1.923554 -0.257711 -3.257797 0.3190679E+03
25 1.994248 -0.158478 -3.518662 0.3188820E+03
26 -0.952722 4.484776 -2.785959 0.3191861E+03
27 1.344496 3.601714 -1.373618 0.3189164E+03
28 0.123565 -2.109739 3.544367 0.3188732E+03
29 2.431472 -2.503646 -2.120365 0.3189035E+03
30 -0.872278 4.021840 0.037263 0.3189086E+03
31 2.370670 -2.497982 2.116037 0.3188779E+03
32 0.661720 -4.730652 2.553289 0.3191445E+03
33 1.949616 -0.125144 3.483428 0.3188824E+03
34 0.096758 -2.240142 -3.492259 0.3188887E+03
35 1.352829 3.577245 1.429598 0.3189148E+03
36 0.820851 -4.779634 -2.501285 0.3191613E+03
37 4.733538 -0.710992 -2.628950 0.3190294E+03
38 -0.956035 4.441849 2.842393 0.3191926E+03
39 4.699798 -0.794145 2.595189 0.3190291E+03
40 3.031552 -0.630534 1.888398 0.3882647E+07
41 -0.138793 -0.171836 -3.645419 0.3882646E+07
42 2.547967 2.603866 0.023807 0.3882647E+07
43 3.054396 -0.529622 -1.953350 0.3882647E+07
44 -0.253747 -0.027073 -0.012506 0.4276099E+05
45 -2.165915 1.355797 1.111775 0.4334436E+00
46 -2.177431 1.389212 -1.099582 0.4341678E+00
47 -1.299517 -3.063285 -0.310378 0.4296791E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.023387 0.966921 -2.318088 0.8062007E-02 0.2942518E-01 0.1480099E-02 0.7591005E+00 0.3391879E+00 0.5834892E-02 -0.4313488E-02 0.1521404E-02
53 -1.963029 0.947418 2.311185 0.9717598E-02 0.3765753E-01 0.2520852E-02 0.8097662E+00 0.3547548E+00 0.7546829E-02 -0.5679276E-02 0.1867553E-02
55 -2.068425 0.951632 -0.728675 0.4209566E-01 0.1154114E+00 0.6858804E-01 0.3041539E+01 0.1615664E-02 0.3386141E-01 -0.3886997E-01 -0.5008560E-02
56 -2.061561 0.929461 0.733939 0.4294691E-01 0.1161662E+00 0.7137449E-01 0.3124303E+01 0.9862129E-03 0.3448348E-01 -0.3992540E-01 -0.5441919E-02
59 -1.752975 0.003898 1.607897 0.7041652E-02 0.2551168E-01 0.1002721E-02 0.6987659E+00 0.4064877E+00 0.4994725E-02 -0.3611531E-02 0.1383195E-02
60 -1.807464 -0.005300 -1.655809 0.6361072E-02 0.2188649E-01 0.7398642E-03 0.6875763E+00 0.3015637E+00 0.4274775E-02 -0.3077927E-02 0.1196848E-02
61 -2.184319 1.593526 -1.192148 0.3108695E+00 -0.1552803E+01 0.5345469E+01 -0.6330822E+01 0.2760829E-02 0.1508045E+00 -0.6898099E+00 -0.5390054E+00
63 -2.172486 1.554902 1.215365 0.3101394E+00 -0.1547330E+01 0.5322359E+01 -0.6328370E+01 0.2145822E-02 0.1501148E+00 -0.6870620E+00 -0.5369472E+00
73 -1.095212 -0.219225 -3.435594 0.1917344E+00 0.7671235E+00 0.2055709E+01 0.5726835E+01 0.1560354E-01 0.3109035E+00 -0.4300261E+00 -0.1191226E+00
74 -1.374132 2.680725 -1.604869 0.1368594E+00 0.5211110E+00 0.9584697E+00 0.4806258E+01 0.8904089E-01 0.1912099E+00 -0.2521421E+00 -0.6093216E-01
75 -1.373086 2.656504 1.630543 0.1367889E+00 0.5251009E+00 0.9626147E+00 0.4765649E+01 0.9160273E-01 0.1917854E+00 -0.2522956E+00 -0.6051020E-01
77 -1.070724 -0.000125 -0.010621 0.1913634E+00 0.5048147E+00 0.1345977E+01 0.8674530E+01 0.6541076E-02 0.2665954E+00 -0.4069871E+00 -0.1403917E+00
78 -0.982861 -0.188707 3.361692 0.2135324E+00 0.8489515E+00 0.2562241E+01 0.6192078E+01 0.1662443E-01 0.3605242E+00 -0.5088105E+00 -0.1482863E+00
79 -0.678322 3.603897 0.821259 0.1454513E+00 0.5610331E+00 0.1095570E+01 0.4941067E+01 0.4772647E-01 0.2090098E+00 -0.2777613E+00 -0.6875149E-01
80 -0.731784 3.853386 2.328601 0.2272877E+00 0.8480369E+00 0.2804933E+01 0.6878466E+01 0.3792598E-02 0.3843892E+00 -0.5567691E+00 -0.1723799E+00
82 -0.106638 2.360100 -0.859222 0.4822961E-01 0.1841398E+00 0.8701271E-01 0.2391416E+01 0.1905555E-01 0.4903808E-01 -0.5204122E-01 -0.3003135E-02
83 -0.669998 3.593574 -0.795941 0.1164673E+00 0.4508019E+00 0.6721996E+00 0.4245879E+01 0.2981886E-01 0.1548857E+00 -0.1970710E+00 -0.4218527E-01
84 -0.723266 3.869804 -2.305160 0.2262509E+00 0.8455326E+00 0.2780888E+01 0.6846468E+01 0.5456696E-02 0.3821268E+00 -0.5528704E+00 -0.1707436E+00
85 -0.437172 -3.067537 1.583242 0.1961136E+00 0.7664876E+00 0.2106520E+01 0.5951427E+01 0.2110567E-01 0.3178185E+00 -0.4440152E+00 -0.1261966E+00
90 -0.211585 2.398459 2.369717 0.1409220E+00 0.5859073E+00 0.1092377E+01 0.4488306E+01 0.1500981E-01 0.2072234E+00 -0.2679699E+00 -0.6074652E-01
91 -0.224085 2.419051 -2.388944 0.1679786E+00 0.6896452E+00 0.1579938E+01 0.5109881E+01 0.1774645E-01 0.2617744E+00 -0.3511375E+00 -0.8936310E-01
92 0.487196 -1.876113 1.602095 0.4446138E-01 0.1732729E+00 0.7422406E-01 0.2219154E+01 0.2499934E-01 0.4490045E-01 -0.4648268E-01 -0.1582229E-02
95 -0.010057 -1.255859 -3.553531 0.9717164E-01 0.3976823E+00 0.4973215E+00 0.3558849E+01 0.1847924E-01 0.1252508E+00 -0.1510811E+00 -0.2583027E-01
98 0.044569 -1.171829 3.558676 0.1259691E+00 0.4800993E+00 0.7948148E+00 0.4543480E+01 0.3701187E-01 0.1709050E+00 -0.2217851E+00 -0.5088013E-01
99 -0.142945 -0.051140 -4.619467 0.1903367E+00 0.7254130E+00 0.1956147E+01 0.5982719E+01 0.2453503E-01 0.3017331E+00 -0.4221129E+00 -0.1203798E+00
100 0.173984 -0.439282 -2.463806 0.4341080E-01 0.1810707E+00 0.8210489E-01 0.2040616E+01 0.2701169E-01 0.4557411E-01 -0.4588054E-01 -0.3064343E-03
102 0.113821 -0.370903 -0.674632 0.1749311E+00 0.4388188E+00 0.1087225E+01 0.8592239E+01 0.8529609E-02 0.2302380E+00 -0.3507712E+00 -0.1205333E+00
103 0.108684 -0.366699 0.657671 0.1724562E+00 0.4287339E+00 0.1048874E+01 0.8587958E+01 0.1007774E-01 0.2248702E+00 -0.3425569E+00 -0.1176867E+00
104 0.217490 -0.415660 2.446174 0.4862737E-01 0.1896099E+00 0.9231077E-01 0.2354436E+01 0.3312374E-01 0.5020266E-01 -0.5300285E-01 -0.2800189E-02
105 -0.113049 2.366616 0.844497 0.4664703E-01 0.1780689E+00 0.8018392E-01 0.2339188E+01 0.1469694E-01 0.4703384E-01 -0.4955046E-01 -0.2516620E-02
106 0.505234 3.378907 -1.534783 0.1635647E+00 0.6369678E+00 0.1428170E+01 0.5292305E+01 0.3768989E-01 0.2466208E+00 -0.3339996E+00 -0.8737883E-01
107 0.503674 3.371140 1.558978 0.1633538E+00 0.6376506E+00 0.1426836E+01 0.5275284E+01 0.3572947E-01 0.2464329E+00 -0.3334532E+00 -0.8702027E-01
108 0.297753 -2.554852 2.757741 0.1375622E+00 0.5362476E+00 0.9815219E+00 0.4710638E+01 0.5441987E-01 0.1946274E+00 -0.2551930E+00 -0.6056555E-01
109 -0.337154 -3.115141 -1.576456 0.1331924E+00 0.5002838E+00 0.8890776E+00 0.4784784E+01 0.1006975E+00 0.1831202E+00 -0.2411695E+00 -0.5804926E-01
111 -0.100036 0.010736 4.559058 0.2181025E+00 0.8132742E+00 0.2569158E+01 0.6695926E+01 0.2062835E-01 0.3624467E+00 -0.5215748E+00 -0.1591281E+00
112 0.744844 -4.014527 -2.227912 0.2236579E+00 0.8225388E+00 0.2679884E+01 0.6903941E+01 0.2974848E-02 0.3737048E+00 -0.5417748E+00 -0.1680701E+00
113 0.582793 -3.974379 2.248204 0.2201425E+00 0.8153698E+00 0.2606292E+01 0.6783155E+01 0.1389843E-01 0.3663441E+00 -0.5288458E+00 -0.1625017E+00
114 0.355127 -2.635969 -2.742693 0.1604777E+00 0.6323593E+00 0.1382976E+01 0.5164250E+01 0.5270197E-01 0.2414624E+00 -0.3248350E+00 -0.8337260E-01
116 -0.012542 0.861790 3.251130 0.1250394E+00 0.5117710E+00 0.8375104E+00 0.4210000E+01 0.6353119E-02 0.1750683E+00 -0.2221939E+00 -0.4712558E-01
118 0.568732 -1.894193 -1.614565 0.4163446E-01 0.1609171E+00 0.6262680E-01 0.2141735E+01 0.2127567E-01 0.4117959E-01 -0.4212991E-01 -0.9503187E-03
121 1.376964 2.086082 0.006533 0.3769244E-01 0.1541709E+00 0.5726923E-01 0.1893948E+01 0.1447473E-01 0.3786146E-01 -0.3718020E-01 0.6812578E-03
124 -0.073441 0.863262 -3.281327 0.9296111E-01 0.4037752E+00 0.4813281E+00 0.3255684E+01 0.1873643E-02 0.1220694E+00 -0.1431950E+00 -0.2112559E-01
127 1.750672 -0.613596 -1.646001 0.2779291E-01 0.1113560E+00 0.2635487E-01 0.1578059E+01 0.1330579E+00 0.2588126E-01 -0.2392352E-01 0.1957738E-02
128 1.736519 -0.664174 1.603694 0.2985372E-01 0.1214616E+00 0.3202634E-01 0.1629939E+01 0.4947641E-01 0.2849256E-01 -0.2661972E-01 0.1872840E-02
129 0.984113 -0.164672 -3.568454 0.8782298E-01 0.3696726E+00 0.3988420E+00 0.3234517E+01 0.4204119E-02 0.1114335E+00 -0.1304488E+00 -0.1901530E-01
130 1.005314 -0.127520 3.526363 0.1218322E+00 0.4957063E+00 0.7691105E+00 0.4162224E+01 0.2430933E-01 0.1685861E+00 -0.2132456E+00 -0.4465950E-01
131 1.483848 -2.761341 2.002130 0.1295988E+00 0.5205062E+00 0.8739559E+00 0.4393955E+01 0.1602615E-01 0.1820461E+00 -0.2339656E+00 -0.5191953E-01
132 1.598970 -2.776412 -2.014274 0.1628355E+00 0.6471826E+00 0.1436976E+01 0.5170128E+01 0.4282139E-01 0.2472811E+00 -0.3327666E+00 -0.8548549E-01
136 1.905474 3.122302 -0.707285 0.9546444E-01 0.3992285E+00 0.4856912E+00 0.3441869E+01 0.7508920E-02 0.1237919E+00 -0.1477767E+00 -0.2398481E-01
138 1.909049 3.109992 0.759049 0.9787657E-01 0.4097155E+00 0.5145319E+00 0.3496193E+01 0.1004797E-01 0.1279711E+00 -0.1535133E+00 -0.2554222E-01
140 2.480037 -0.332964 -2.779630 0.1491148E+00 0.5959969E+00 0.1213602E+01 0.4848084E+01 0.1545873E-01 0.2197263E+00 -0.2904534E+00 -0.7072706E-01
141 2.448609 -0.362607 2.726015 0.1255217E+00 0.5093175E+00 0.8538432E+00 0.4257512E+01 0.9294005E-02 0.1752373E+00 -0.2231452E+00 -0.4790792E-01
142 3.048418 0.481127 -1.652232 0.1225816E+00 0.5172502E+00 0.8500203E+00 0.4029843E+01 0.1843347E-01 0.1730599E+00 -0.2168073E+00 -0.4374737E-01
143 3.022821 0.405438 1.613899 0.1119630E+00 0.4766867E+00 0.7034039E+00 0.3759855E+01 0.2535854E-01 0.1541258E+00 -0.1890799E+00 -0.3495414E-01
144 3.183495 -0.752873 -0.927694 0.1222344E+00 0.5225043E+00 0.8463568E+00 0.3970503E+01 0.2407745E-01 0.1735259E+00 -0.2164257E+00 -0.4289984E-01
145 3.294642 3.226483 0.035052 0.2006374E+00 0.7554624E+00 0.2165135E+01 0.6272204E+01 0.1191813E-02 0.3233443E+00 -0.4578231E+00 -0.1344787E+00
146 3.954656 -0.627131 -2.316340 0.1970547E+00 0.7353533E+00 0.2067607E+01 0.6253097E+01 0.5978157E-02 0.3141520E+00 -0.4444658E+00 -0.1303137E+00
147 3.925912 -0.718713 2.267819 0.1969227E+00 0.7368074E+00 0.2069728E+01 0.6233792E+01 0.2167015E-02 0.3141805E+00 -0.4441593E+00 -0.1299787E+00
148 -1.271514 -3.064986 0.223845 0.5320268E-01 0.1335538E+00 0.1167086E+00 0.3883108E+01 0.3713208E-02 0.4386745E-01 -0.5434646E-01 -0.1047901E-01
149 -0.009728 0.782341 -0.010425 0.1615122E+00 0.3894574E+00 0.8800684E+00 0.8475440E+01 0.3274471E-02 0.2024438E+00 -0.3075233E+00 -0.1050795E+00
150 0.821285 -3.244133 -0.889677 0.1358135E+00 0.5628305E+00 0.1005996E+01 0.4393466E+01 0.1771630E-01 0.1968374E+00 -0.2529673E+00 -0.5612982E-01
151 0.752067 -3.230264 0.885909 0.1285253E+00 0.5216537E+00 0.8807002E+00 0.4323931E+01 0.1337945E-01 0.1809254E+00 -0.2314374E+00 -0.5051197E-01
152 2.716128 -1.565456 -2.036601 0.9960742E-01 0.4167501E+00 0.5370426E+00 0.3539079E+01 0.3351670E-02 0.1309130E+00 -0.1576385E+00 -0.2672547E-01
153 2.670943 -1.615661 2.004212 0.1242406E+00 0.5081887E+00 0.8459767E+00 0.4194634E+01 0.1649337E-01 0.1735175E+00 -0.2199879E+00 -0.4647034E-01
154 2.811633 1.946871 -0.728404 0.1391810E+00 0.5852458E+00 0.1107238E+01 0.4401235E+01 0.1410344E-01 0.2048662E+00 -0.2634209E+00 -0.5855471E-01
155 2.796742 1.918439 0.741057 0.1477691E+00 0.6167430E+00 0.1248324E+01 0.4614751E+01 0.1452965E-01 0.2213786E+00 -0.2885715E+00 -0.6719289E-01
156 3.172077 -0.799926 0.870470 0.1333239E+00 0.5629644E+00 0.1011535E+01 0.4259044E+01 0.1850607E-01 0.1937312E+00 -0.2467212E+00 -0.5299005E-01
157 -1.283808 -3.077674 -0.537901 0.3035915E+00 -0.1459304E+01 0.4964676E+01 -0.6475650E+01 0.7173520E-02 0.1505302E+00 -0.6658865E+00 -0.5153563E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.914464 0.371358 -1.727790 0.6085065E-02 0.2102261E-01 0.4653140E-03 0.6648168E+00 -0.2021825E+01 0.4086109E-02 -0.2916566E-02 0.1169543E-02
50 -1.136672 1.436714 0.690680 0.1178095E-01 0.4715709E-01 0.1918182E-02 0.8913198E+00 -0.1545347E+01 0.9610850E-02 -0.7432428E-02 0.2178422E-02
51 -1.855737 2.558982 0.030994 0.7597773E-02 0.3242275E-01 0.8820005E-03 0.6240803E+00 -0.1479015E+01 0.6246891E-02 -0.4388096E-02 0.1858796E-02
52 -1.855297 0.330640 1.672390 0.6813434E-02 0.2475066E-01 0.6618518E-03 0.6817678E+00 -0.2121512E+01 0.4828201E-02 -0.3468738E-02 0.1359463E-02
54 -1.148749 1.443466 -0.680129 0.1188688E-01 0.4771463E-01 0.1939647E-02 0.8941457E+00 -0.1528489E+01 0.9730099E-02 -0.7531539E-02 0.2198560E-02
64 -1.351380 -0.099577 -1.663429 0.5995939E-02 0.2077697E-01 0.4403815E-03 0.6563362E+00 -0.1920185E+01 0.4031023E-02 -0.2867804E-02 0.1163219E-02
65 0.052092 0.917503 -1.599762 0.8035316E-02 0.3047089E-01 0.7359021E-03 0.7290091E+00 -0.1435239E+01 0.6004047E-02 -0.4390371E-02 0.1613676E-02
66 -1.316114 -0.100031 1.603977 0.6642369E-02 0.2469637E-01 0.6232422E-03 0.6549153E+00 -0.1926142E+01 0.4789979E-02 -0.3405866E-02 0.1384113E-02
68 -1.481028 1.164339 2.479526 0.8161272E-02 0.3654306E-01 0.1053958E-02 0.6238373E+00 -0.1423789E+01 0.7040382E-02 -0.4944999E-02 0.2095383E-02
69 1.496361 0.701351 -0.902056 0.5707443E-02 0.2056706E-01 0.3092565E-03 0.6107221E+00 -0.1355144E+01 0.3951208E-02 -0.2760651E-02 0.1190557E-02
70 -1.572374 1.165658 -2.482148 0.7107063E-02 0.2907692E-01 0.7005076E-03 0.6226084E+00 -0.1478759E+01 0.5600468E-02 -0.3931705E-02 0.1668763E-02
71 0.070622 0.931099 1.556582 0.8257784E-02 0.3208727E-01 0.7954943E-03 0.7245243E+00 -0.1408358E+01 0.6316545E-02 -0.4611273E-02 0.1705272E-02
72 0.636457 3.481268 0.021080 0.1180335E-01 0.5344884E-01 0.1629485E-02 0.7888909E+00 -0.1119219E+01 0.1066503E-01 -0.7967846E-02 0.2697182E-02
76 -0.415455 -3.174928 0.042183 0.1621750E-01 0.7568274E-01 0.4731933E-02 0.9460691E+00 -0.1487964E+01 0.1559717E-01 -0.1227365E-01 0.3323516E-02
86 -0.322363 2.807299 -0.058537 0.2704332E-01 0.1046148E+00 0.1529874E-01 0.1604920E+01 -0.4556782E+01 0.2443157E-01 -0.2270943E-01 0.1722135E-02
87 1.473937 0.689834 0.881553 0.5932732E-02 0.2169439E-01 0.3457488E-03 0.6175758E+00 -0.1359862E+01 0.4173979E-02 -0.2924360E-02 0.1249619E-02
88 1.500279 1.452007 -2.205936 0.4098912E-02 0.1568689E-01 0.2797432E-03 0.4611660E+00 -0.2878438E+01 0.2915910E-02 -0.1910096E-02 0.1005814E-02
89 1.111809 2.533658 -0.505242 0.2420847E-01 0.9030302E-01 0.9211450E-02 0.1545930E+01 -0.2108108E+01 0.2086726E-01 -0.1915876E-01 0.1708497E-02
93 0.293318 -1.419427 2.420626 0.2690712E-01 0.1073809E+00 0.1654935E-01 0.1550475E+01 -0.6112015E+01 0.2483396E-01 -0.2282269E-01 0.2011269E-02
94 0.231970 -1.234833 -2.563111 0.2445381E-01 0.9332466E-01 0.1075391E-01 0.1521228E+01 -0.2589156E+01 0.2146945E-01 -0.1960773E-01 0.1861718E-02
96 1.507402 1.455473 2.171504 0.4502192E-02 0.1753040E-01 0.3656060E-03 0.4825340E+00 -0.3902130E+01 0.3274193E-02 -0.2165785E-02 0.1108408E-02
97 0.549238 -1.787011 -0.001909 0.7426621E-02 0.2933465E-01 0.6445797E-03 0.6640758E+00 -0.1377066E+01 0.5700794E-02 -0.4067924E-02 0.1632870E-02
101 1.628282 -0.678603 -0.002871 0.6416545E-02 0.2377675E-01 0.4344712E-03 0.6421394E+00 -0.1404570E+01 0.4598958E-02 -0.3253729E-02 0.1345230E-02
110 1.506505 -0.479502 -2.214990 0.2267560E-01 0.8188323E-01 0.8887511E-02 0.1528796E+01 -0.3375980E+01 0.1886315E-01 -0.1725550E-01 0.1607653E-02
119 1.398889 -1.502642 -2.897865 0.1106185E-01 0.4722500E-01 0.1341233E-02 0.8013480E+00 -0.1168278E+01 0.9447652E-02 -0.7089054E-02 0.2358597E-02
120 1.647062 -1.328284 1.717006 0.2207967E-01 0.8122552E-01 0.7881201E-02 0.1474263E+01 -0.2420933E+01 0.1852708E-01 -0.1674777E-01 0.1779303E-02
123 1.409519 -1.490363 2.887844 0.1177824E-01 0.5281518E-01 0.1636074E-02 0.7955277E+00 -0.1147722E+01 0.1055319E-01 -0.7902593E-02 0.2650601E-02
125 1.093378 2.530101 0.536798 0.2376217E-01 0.8815485E-01 0.8953534E-02 0.1535243E+01 -0.2189548E+01 0.2033160E-01 -0.1862450E-01 0.1707109E-02
126 2.121442 -2.147892 -0.107765 0.4956856E-02 0.1947686E-01 0.4722096E-03 0.5098449E+00 -0.6553111E+01 0.3659900E-02 -0.2450586E-02 0.1209314E-02
133 1.704944 -1.292892 -1.744123 0.1998602E-01 0.7285804E-01 0.5733666E-02 0.1392129E+01 -0.2006308E+01 0.1636917E-01 -0.1452382E-01 0.1845345E-02
135 1.531739 -0.492785 2.172114 0.2328074E-01 0.8626438E-01 0.8787639E-02 0.1516270E+01 -0.2327735E+01 0.1982740E-01 -0.1808870E-01 0.1738696E-02
139 3.080262 0.583981 -0.022040 0.1114626E-01 0.4865893E-01 0.1597476E-02 0.7876485E+00 -0.1268554E+01 0.9706744E-02 -0.7248756E-02 0.2457989E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.012425 0.727746 1.710715 0.4664163E-02 0.1825650E-01 0.1261003E-03 0.4914566E+00 -0.4328964E+00 0.3416595E-02 -0.2269065E-02 0.1147530E-02
58 -1.084277 0.707922 -1.762707 0.4409082E-02 0.1610090E-01 0.1002695E-03 0.5073915E+00 -0.3910643E+00 0.3023878E-02 -0.2022530E-02 0.1001348E-02
62 -1.497643 2.029530 0.019311 0.6616244E-02 0.2836942E-01 0.3699981E-03 0.5663896E+00 -0.6979956E+00 0.5397742E-02 -0.3703130E-02 0.1694612E-02
67 1.807169 0.346097 -0.026076 0.3754864E-02 0.1333792E-01 0.7026244E-04 0.4686500E+00 -0.3965948E+00 0.2483438E-02 -0.1632395E-02 0.8510429E-03
81 0.610756 3.317381 0.018620 0.1175064E-01 0.5255712E-01 0.1244830E-02 0.7963134E+00 -0.8217094E+00 0.1050335E-01 -0.7867421E-02 0.2635929E-02
115 1.190620 1.106618 1.665084 0.3691860E-02 0.1470858E-01 0.9290840E-04 0.4131595E+00 -0.1507518E+00 0.2704639E-02 -0.1732131E-02 0.9725074E-03
117 1.202949 1.126644 -1.716267 0.3464944E-02 0.1356728E-01 0.8036164E-04 0.4029775E+00 -0.1324830E+00 0.2489017E-02 -0.1586215E-02 0.9028020E-03
122 1.296644 -1.383998 2.671364 0.1156874E-01 0.5118185E-01 0.1060610E-02 0.7967228E+00 -0.7195677E+00 0.1022938E-01 -0.7663299E-02 0.2566081E-02
134 1.577873 -1.626741 -0.001538 0.3824955E-02 0.1528278E-01 0.9589611E-04 0.4218144E+00 -0.2351460E+00 0.2815734E-02 -0.1810773E-02 0.1004961E-02
137 1.300888 -1.400231 -2.708454 0.1092354E-01 0.4598929E-01 0.9046572E-03 0.8058032E+00 -0.6986287E+00 0.9208979E-02 -0.6920634E-02 0.2288344E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 118 1 13 2.446262 2.447986 27
2 150 1 24 1.954382 1.955004 25
3 109 1 26 1.981139 1.981939 25
4 132 1 33 1.891205 1.891615 27
5 114 1 39 1.897403 1.897864 24
6 112 1 41 1.770070 1.770073 23
7 99 2 5 1.832075 1.832085 24
8 105 3 15 2.409043 2.410608 27
9 75 3 23 1.966683 1.967976 27
10 90 3 25 1.938772 1.939315 25
11 79 3 34 1.939127 1.939638 25
12 107 3 40 1.892007 1.892422 25
13 80 3 43 1.763160 1.763172 25
14 128 4 16 2.576913 2.578992 29
15 156 4 22 1.959775 1.959979 24
16 143 4 27 2.026754 2.026892 25
17 153 4 35 1.993978 1.994226 24
18 141 4 38 1.992517 1.992771 25
19 147 4 44 1.819166 1.819172 25
20 100 5 13 2.417999 2.420122 27
21 124 5 18 2.092208 2.092325 25
22 73 5 28 1.828387 1.828415 26
23 129 5 29 2.136846 2.137139 27
24 95 5 39 2.087302 2.087530 25
25 145 6 8 1.811968 1.811975 24
26 121 6 15 2.480331 2.482373 29
27 154 6 20 1.942565 1.942768 24
28 155 6 27 1.920231 1.920449 25
29 136 6 31 2.096865 2.097120 27
30 138 6 40 2.086162 2.086412 26
31 111 7 9 1.779500 1.779517 23
32 104 7 16 2.382347 2.384135 27
33 78 7 19 1.787518 1.787681 24
34 116 7 25 1.985674 1.985973 25
35 98 7 32 1.994972 1.995430 24
36 130 7 38 2.009547 2.009985 26
37 92 10 16 2.418702 2.420212 27
38 85 10 17 1.822267 1.822506 24
39 151 10 24 1.977728 1.978076 24
40 108 10 32 1.958201 1.958704 25
41 131 10 35 1.984256 1.984721 25
42 113 10 37 1.776014 1.776031 23
43 127 11 13 2.609484 2.611767 29
44 142 11 20 1.990767 1.990933 25
45 144 11 22 1.993846 1.994052 25
46 140 11 29 1.926620 1.926890 26
47 152 11 33 2.076704 2.076925 25
48 146 11 42 1.819024 1.819032 24
49 82 12 15 2.394809 2.396517 27
50 91 12 18 1.871862 1.872213 24
51 74 12 21 1.967220 1.968452 28
52 84 12 30 1.764948 1.764960 24
53 106 12 31 1.891683 1.892094 25
54 83 12 34 2.027885 2.028333 25
55 102 13 36 1.726240 1.726291 22
56 59 14 19 3.182148 3.202116 35
57 60 14 28 3.261636 3.283773 35
58 77 14 36 1.686576 1.686654 23
59 56 14 45 1.750597 1.755463 26
60 55 14 46 1.758748 1.764372 24
61 149 15 36 1.762365 1.762382 23
62 103 16 36 1.732721 1.732770 24
63 148 17 47 1.641591 1.642504 22
64 53 19 23 2.977041 2.988373 34
65 48 21 28 3.112040 3.128825 35
66 61 21 46 1.003720 1.003789 19
67 63 23 45 1.004472 1.004537 20
68 157 26 47 1.013324 1.013390 17

Timing

Factor
Cpu 127962.55
System 520.44
Elapsed 129197.26


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