GENERAL INFO

Title: /AsMoW As01Mo02W07O31-2H-iso-286560
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115852
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo2O31W7
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: -1
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 0.75
System 0.06
Elapsed 1.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.46
System 0.08
Elapsed 1.85

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 2.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.60

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -306.0978 eV
Kinetic Energy 317.6698 eV
Coulomb (Steric+OrbInt) Energy -72.2278 eV
XC Energy -284.4625 eV
Solvation -2.7102 eV
Total Bonding Energy -347.8284 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000055939
Orthogonalized Fragments: 0.00044322712913
SCF: 0.00028076939168

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
-1.34178847 6.05716248 7.41673954 9.66941772

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.32068904 -30.45258634 -6.41992059 -3.86012923 8.30076882 24.18081827

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.339762 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.730 40.623 200.035 289.388
Internal Energy (kcal.mol-1): 0.889 0.889 108.683 110.460
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 176.850 182.811
G (kJ.mol-1 // kcal.mol-1) -33456.7 // -7996.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.626543 -2.773314 2.155791
Mo 3.483421 0.598103 0.357189
O -3.031112 -3.373506 -0.584640
O 1.962186 1.511143 -3.920463
O 2.698959 4.927689 2.227379
O -0.162654 -1.010946 0.679560
O -1.588704 1.005318 2.154484
O -0.506536 1.420105 -0.493888
O 1.230769 1.193299 1.580236
O 0.442565 0.866119 4.461956
O -2.330732 -0.579232 -1.085292
O 2.205209 -3.159217 -2.113831
O 1.098340 -0.576931 -2.128836
O 5.106334 0.479886 -0.157181
O 2.740983 -0.991838 -0.147435
O -1.952365 3.702258 0.816157
O 1.367009 -1.252090 3.033614
O 0.744153 3.750807 0.580729
O -0.895116 5.321939 -1.204045
O 2.529476 1.431574 -1.188791
O -3.211948 -1.479985 1.357785
O -0.384059 -2.771201 -1.167968
O -3.518433 0.842159 -3.214983
O -0.733932 0.911552 -3.185832
O 2.378715 2.433370 3.425669
O 1.620467 -3.152472 0.675659
O -2.219234 2.815021 -1.709100
O 3.548140 0.294081 2.213456
O 3.083295 0.078862 4.921484
O 3.523549 2.665629 0.860202
O -1.089594 -3.174336 1.574989
O 0.475605 3.095189 -2.109686
O 0.967416 -4.049098 3.241186
W -0.761216 3.704461 -0.659065
W -2.118614 -2.105559 0.168423
W 1.145308 1.348781 -2.419891
W 2.149997 3.356655 1.794641
W 2.077254 0.471901 3.592667
W 1.293491 -2.128680 -1.079617
W -2.201767 0.978232 -2.116257
As -0.383779 0.682715 1.099988
H -2.415765 4.536293 1.040996
H 0.386476 0.753064 5.434262

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 60
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.626543 -2.773314 2.155791 0.1240649E+06
2 3.483421 0.598103 0.357189 0.1240647E+06
3 -3.031112 -3.373506 -0.584640 0.3193788E+03
4 1.962186 1.511143 -3.920463 0.3194570E+03
5 2.698959 4.927689 2.227379 0.3194452E+03
6 -0.162654 -1.010946 0.679560 0.3190175E+03
7 -1.588704 1.005318 2.154484 0.3194231E+03
8 -0.506536 1.420105 -0.493888 0.3189798E+03
9 1.230769 1.193299 1.580236 0.3189817E+03
10 0.442565 0.866119 4.461956 0.3187439E+03
11 -2.330732 -0.579232 -1.085292 0.3187776E+03
12 2.205209 -3.159217 -2.113831 0.3194305E+03
13 1.098340 -0.576931 -2.128836 0.3188545E+03
14 5.106334 0.479886 -0.157181 0.3196025E+03
15 2.740983 -0.991838 -0.147435 0.3190486E+03
16 -1.952365 3.702258 0.816157 0.3187414E+03
17 1.367009 -1.252090 3.033614 0.3188677E+03
18 0.744153 3.750807 0.580729 0.3187949E+03
19 -0.895116 5.321939 -1.204045 0.3194900E+03
20 2.529476 1.431574 -1.188791 0.3189490E+03
21 -3.211948 -1.479985 1.357785 0.3194127E+03
22 -0.384059 -2.771201 -1.167968 0.3191526E+03
23 -3.518433 0.842159 -3.214983 0.3194365E+03
24 -0.733932 0.911552 -3.185832 0.3190665E+03
25 2.378715 2.433370 3.425669 0.3190046E+03
26 1.620467 -3.152472 0.675659 0.3191396E+03
27 -2.219234 2.815021 -1.709100 0.3190011E+03
28 3.548140 0.294081 2.213456 0.3190827E+03
29 3.083295 0.078862 4.921484 0.3194941E+03
30 3.523549 2.665629 0.860202 0.3191489E+03
31 -1.089594 -3.174336 1.574989 0.3190897E+03
32 0.475605 3.095189 -2.109686 0.3189989E+03
33 0.967416 -4.049098 3.241186 0.3195944E+03
34 -0.761216 3.704461 -0.659065 0.4361414E+07
35 -2.118614 -2.105559 0.168423 0.4361414E+07
36 1.145308 1.348781 -2.419891 0.4361414E+07
37 2.149997 3.356655 1.794641 0.4361415E+07
38 2.077254 0.471901 3.592667 0.4361414E+07
39 1.293491 -2.128680 -1.079617 0.4361414E+07
40 -2.201767 0.978232 -2.116257 0.4361415E+07
41 -0.383779 0.682715 1.099988 0.4276113E+05
42 -2.415765 4.536293 1.040996 0.4515017E+00
43 0.386476 0.753064 5.434262 0.4509057E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.245223 -0.043419 -0.175962 0.1145283E-01 0.4535602E-01 0.1712276E-02 0.8840970E+00 -0.1483299E+01 0.9230133E-02 -0.7121261E-02 0.2108872E-02
45 -1.344091 2.104019 -1.098483 0.3202217E-01 0.1314858E+00 0.2513681E-01 0.1692332E+01 -0.7796163E+01 0.3118587E-01 -0.2950029E-01 0.1685579E-02
46 1.208466 1.269403 -0.142841 0.6479297E-02 0.2505162E-01 0.4588869E-03 0.6194276E+00 -0.1356007E+01 0.4821839E-02 -0.3380773E-02 0.1441065E-02
50 0.292691 -0.095798 -0.725690 0.6637349E-02 0.2587627E-01 0.4866690E-03 0.6242654E+00 -0.1350392E+01 0.4985780E-02 -0.3502494E-02 0.1483286E-02
51 -1.960086 -0.424403 1.346662 0.7786999E-02 0.2702891E-01 0.8471042E-03 0.7799526E+00 -0.2490180E+01 0.5383204E-02 -0.4009181E-02 0.1374023E-02
52 2.044808 -0.959436 1.445496 0.4037716E-02 0.1656897E-01 0.2740803E-03 0.4258050E+00 -0.1900573E+01 0.3055459E-02 -0.1968676E-02 0.1086783E-02
54 -0.369238 1.204200 -1.822745 0.2243726E-01 0.7844581E-01 0.7020360E-02 0.1567929E+01 -0.2161910E+01 0.1819920E-01 -0.1678694E-01 0.1412256E-02
57 1.404013 -0.243653 0.579111 0.6207089E-02 0.2411326E-01 0.4290184E-03 0.5991064E+00 -0.1364800E+01 0.4620809E-02 -0.3213305E-02 0.1407504E-02
58 -1.321489 2.296858 0.951214 0.7041196E-02 0.2796523E-01 0.7687590E-03 0.6373903E+00 -0.1800811E+01 0.5403570E-02 -0.3815833E-02 0.1587737E-02
61 -0.539646 -1.894771 -0.183080 0.2661690E-01 0.1020518E+00 0.1367886E-01 0.1602219E+01 -0.3111096E+01 0.2382152E-01 -0.2213009E-01 0.1691428E-02
64 1.467129 2.522327 -0.389546 0.4463738E-02 0.1821626E-01 0.3367467E-03 0.4577746E+00 -0.1976551E+01 0.3383500E-02 -0.2212934E-02 0.1170566E-02
67 0.162629 1.975588 -1.413049 0.2885652E-01 0.1097636E+00 0.1559469E-01 0.1704360E+01 -0.2992704E+01 0.2608879E-01 -0.2473669E-01 0.1352102E-02
71 0.372642 2.250827 0.648922 0.1030132E-01 0.4223725E-01 0.1357690E-02 0.7956810E+00 -0.1391023E+01 0.8439849E-02 -0.6320386E-02 0.2119464E-02
72 2.098305 -0.036013 -1.119716 0.1197842E-01 0.5982635E-01 0.2411307E-02 0.7223036E+00 -0.1263508E+01 0.1177159E-01 -0.8586595E-02 0.3184996E-02
74 0.730546 -2.024422 0.512313 0.2102781E-01 0.7385094E-01 0.6576005E-02 0.1494791E+01 -0.2457219E+01 0.1690814E-01 -0.1535356E-01 0.1554589E-02
75 -0.451098 -2.092051 1.234381 0.3063072E-01 0.1244390E+00 0.2152257E-01 0.1660550E+01 -0.4691992E+01 0.2934971E-01 -0.2758968E-01 0.1760032E-02
84 0.693832 -0.368896 1.974153 0.1048455E-01 0.4142717E-01 0.1429073E-02 0.8354319E+00 -0.1491206E+01 0.8346594E-02 -0.6336395E-02 0.2010198E-02
85 -0.023440 0.838876 2.971651 0.6621275E-02 0.2627185E-01 0.6847189E-03 0.6123858E+00 -0.1829622E+01 0.5048997E-02 -0.3530030E-02 0.1518966E-02
93 1.802430 1.789186 2.488864 0.3288909E-01 0.1366778E+00 0.2705821E-01 0.1702165E+01 -0.7760364E+01 0.3247331E-01 -0.3077716E-01 0.1696145E-02
97 2.478786 1.600482 1.092633 0.1915991E-01 0.6585004E-01 0.4244145E-02 0.1435642E+01 -0.1748211E+01 0.1491405E-01 -0.1336559E-01 0.1548458E-02
107 2.461604 0.783951 1.427244 0.2478923E-01 0.9459348E-01 0.1055941E-01 0.1535290E+01 -0.2357181E+01 0.2181676E-01 -0.1998516E-01 0.1831605E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.226247 -0.314179 1.582844 0.8026442E-02 0.2965907E-01 0.1481476E-02 0.7475854E+00 0.1165816E+01 0.5867040E-02 -0.4319313E-02 0.1547727E-02
48 -2.709689 -1.767616 0.812930 0.2469568E+00 0.9341774E+00 0.3383986E+01 0.7170542E+01 0.2092228E-01 0.4348028E+00 -0.6360613E+00 -0.2012585E+00
49 -2.219956 -1.293993 -0.491716 0.1217246E+00 0.5196096E+00 0.8355174E+00 0.3964909E+01 0.2606813E-01 0.1724435E+00 -0.2149845E+00 -0.4254107E-01
53 -1.674045 2.367444 1.396414 0.7979448E-02 0.3180306E-01 0.1801706E-02 0.6903972E+00 0.4052940E+00 0.6215375E-02 -0.4479984E-02 0.1735391E-02
56 -1.520616 3.212231 -1.209423 0.1230774E+00 0.4659879E+00 0.7565948E+00 0.4503349E+01 0.1536258E-01 0.1651024E+00 -0.2137079E+00 -0.4860544E-01
59 -1.401113 3.727983 0.120266 0.1617521E+00 0.6396053E+00 0.1449329E+01 0.5173500E+01 0.1279931E+00 0.2444758E+00 -0.3290503E+00 -0.8457449E-01
60 -1.116402 -1.515128 0.434686 0.6151877E-01 0.2333101E+00 0.1539679E+00 0.2831559E+01 0.1845886E-01 0.6641133E-01 -0.7449513E-01 -0.8083800E-02
62 -2.198605 1.956263 -1.885681 0.1669376E+00 0.6446656E+00 0.1493806E+01 0.5410061E+01 0.5630863E-01 0.2527643E+00 -0.3443622E+00 -0.9159789E-01
63 -1.199508 -2.436906 -0.520784 0.6108266E-01 0.2406696E+00 0.1608068E+00 0.2712617E+01 0.2699610E-01 0.6731345E-01 -0.7445950E-01 -0.7146054E-02
66 -0.972868 0.840766 1.615556 0.2136739E+00 0.6269701E+00 0.1839900E+01 0.8393677E+01 0.1743239E-02 0.3237694E+00 -0.4907962E+00 -0.1670268E+00
68 -0.452917 0.891403 3.254105 0.7284456E-02 0.2881776E-01 0.1457156E-02 0.6545580E+00 0.4612323E+00 0.5588913E-02 -0.3973388E-02 0.1615526E-02
69 -1.406497 0.944685 -2.681067 0.1963746E+00 0.7362896E+00 0.2084658E+01 0.6209262E+01 0.5280102E-01 0.3132072E+00 -0.4423420E+00 -0.1291348E+00
70 -0.833325 4.580529 -0.956519 0.2605325E+00 0.9790679E+00 0.3794575E+01 0.7480034E+01 0.1372218E-02 0.4683222E+00 -0.6918774E+00 -0.2235552E+00
73 -0.284651 -2.967853 1.838153 0.1674982E+00 0.6350185E+00 0.1467374E+01 0.5523024E+01 0.6900451E-01 0.2519707E+00 -0.3451867E+00 -0.9321604E-01
76 -0.444963 1.036142 0.334810 0.1610864E+00 0.3983223E+00 0.8982316E+00 0.8250434E+01 0.4010507E-02 0.2033175E+00 -0.3070545E+00 -0.1037370E+00
77 -0.630054 2.519125 -0.542867 0.6051581E-01 0.2349126E+00 0.1515161E+00 0.2736245E+01 0.2663046E-01 0.6593453E-01 -0.7314092E-01 -0.7206386E-02
78 0.215298 -1.845674 1.415174 0.4230027E-01 0.1709145E+00 0.6878448E-01 0.2070488E+01 0.6111907E-01 0.4323061E-01 -0.4373258E-01 -0.5019744E-03
79 -0.276342 -0.131131 0.899969 0.1620653E+00 0.3958780E+00 0.8981776E+00 0.8385624E+01 0.9276008E-02 0.2042999E+00 -0.3096302E+00 -0.1053303E+00
80 0.037021 3.716883 0.001073 0.1346418E+00 0.5679505E+00 0.1024175E+01 0.4291434E+01 0.3215296E-01 0.1962135E+00 -0.2504394E+00 -0.5422588E-01
81 0.386984 -2.465847 -1.114253 0.2080751E+00 0.7883924E+00 0.2358587E+01 0.6386126E+01 0.5656992E-01 0.3411810E+00 -0.4852638E+00 -0.1440829E+00
82 0.146036 1.119777 -2.795929 0.1008286E+00 0.4044114E+00 0.5107861E+00 0.3721884E+01 0.1846687E-01 0.1301174E+00 -0.1591320E+00 -0.2901457E-01
83 0.299522 1.381095 -1.416761 0.3506069E-01 0.1291838E+00 0.3776777E-01 0.2003423E+01 0.1276355E+00 0.3231437E-01 -0.3233280E-01 -0.1842392E-04
86 0.540240 -1.539965 -0.174684 0.3438413E-01 0.1281797E+00 0.3646573E-01 0.1954597E+01 0.1747138E+00 0.3180245E-01 -0.3155996E-01 0.2424891E-03
87 0.775066 2.271750 -2.239250 0.1611930E+00 0.6284264E+00 0.1396053E+01 0.5235230E+01 0.3530328E-01 0.2418193E+00 -0.3265320E+00 -0.8471268E-01
88 0.807996 -3.455881 2.737828 0.2444310E+00 0.8807058E+00 0.3184967E+01 0.7476691E+01 0.3716580E-02 0.4211495E+00 -0.6221226E+00 -0.2009731E+00
89 1.146679 -2.964555 1.362142 0.1814900E+00 0.6777510E+00 0.1734992E+01 0.5915126E+01 0.5726235E-01 0.2799994E+00 -0.3905611E+00 -0.1105617E+00
90 0.390673 0.929880 1.331501 0.1610058E+00 0.3984955E+00 0.8969041E+00 0.8239973E+01 0.7457558E-02 0.2032322E+00 -0.3068406E+00 -0.1036084E+00
91 1.219049 0.676487 4.078741 0.1628214E+00 0.6437257E+00 0.1471033E+01 0.5197145E+01 0.1289640E+00 0.2466849E+00 -0.3324385E+00 -0.8575352E-01
92 1.116415 0.327655 -2.252754 0.1360104E+00 0.5777114E+00 0.1053237E+01 0.4290644E+01 0.2437847E-01 0.1995666E+00 -0.2547054E+00 -0.5513879E-01
94 1.192112 -1.290444 -1.626383 0.1598021E+00 0.6749471E+00 0.1485253E+01 0.4804492E+01 0.1725806E-01 0.2476069E+00 -0.3264771E+00 -0.7887014E-01
96 1.695331 -0.439708 3.286245 0.1359242E+00 0.5736901E+00 0.1043049E+01 0.4316156E+01 0.3042973E-01 0.1987873E+00 -0.2541522E+00 -0.5536483E-01
98 1.396029 3.556729 1.148517 0.1529034E+00 0.6569603E+00 0.1356120E+01 0.4586020E+01 0.2349211E-01 0.2350281E+00 -0.3058161E+00 -0.7078801E-01
99 1.787334 -2.688145 -1.640344 0.2549940E+00 0.9127516E+00 0.3467543E+01 0.7741237E+01 0.1186578E-01 0.4465347E+00 -0.6648815E+00 -0.2183468E+00
100 1.452005 -2.648940 -0.143167 0.1054427E+00 0.4201770E+00 0.5644606E+00 0.3859594E+01 0.2190692E-01 0.1376009E+00 -0.1701575E+00 -0.3255661E-01
101 2.049083 -1.521377 -0.584603 0.1018508E+00 0.4311048E+00 0.5553195E+00 0.3550624E+01 0.4218807E-01 0.1356296E+00 -0.1634830E+00 -0.2785338E-01
102 1.644338 2.243066 1.680026 0.5193664E-01 0.2047983E+00 0.1065086E+00 0.2432633E+01 0.3403855E-01 0.5489134E-01 -0.5858311E-01 -0.3691769E-02
103 1.879510 1.377592 -1.751887 0.1731779E+00 0.7257573E+00 0.1742765E+01 0.5108685E+01 0.2498682E-01 0.2754456E+00 -0.3694519E+00 -0.9400629E-01
104 2.228936 1.508324 3.480892 0.1273794E+00 0.4826663E+00 0.8181601E+00 0.4603960E+01 0.1889891E-01 0.1730351E+00 -0.2254035E+00 -0.5236849E-01
105 3.473795 1.674617 0.630108 0.8402664E-01 0.3356195E+00 0.3360193E+00 0.3309743E+01 0.2078874E-01 0.1022205E+00 -0.1205362E+00 -0.1831564E-01
106 2.969628 1.032583 -0.448638 0.1135146E+00 0.4714409E+00 0.6843957E+00 0.3889902E+01 0.2969420E-01 0.1549843E+00 -0.1921083E+00 -0.3712404E-01
108 4.353718 0.535239 0.081707 0.2470702E+00 0.8562769E+00 0.3171664E+01 0.7828876E+01 0.2761305E-02 0.4220330E+00 -0.6299969E+00 -0.2079638E+00
109 3.496603 0.447672 1.341839 0.1569651E+00 0.5995215E+00 0.1280220E+01 0.5249851E+01 0.4338708E-01 0.2310619E+00 -0.3122434E+00 -0.8118149E-01
110 -2.915609 0.904830 -2.710887 0.2551348E+00 0.9393808E+00 0.3542429E+01 0.7528716E+01 0.7069786E-02 0.4512439E+00 -0.6676427E+00 -0.2163987E+00
111 -2.264549 0.148549 -1.559557 0.1635555E+00 0.7028635E+00 0.1560522E+01 0.4795687E+01 0.2899173E-01 0.2575903E+00 -0.3394648E+00 -0.8187443E-01
112 -2.311152 4.352856 0.988277 0.3306576E+00 -0.1783425E+01 0.6362454E+01 -0.6109266E+01 0.3816490E-02 0.1567383E+00 -0.7593328E+00 -0.6025946E+00
113 -1.336151 1.194300 -1.255622 0.4920140E-01 0.1926505E+00 0.9259545E-01 0.2363045E+01 0.3914083E-01 0.5107684E-01 -0.5399104E-01 -0.2914202E-02
114 -1.556066 -2.652945 0.904013 0.1101108E+00 0.4245314E+00 0.6062575E+00 0.4106010E+01 0.2505809E-01 0.1433857E+00 -0.1806385E+00 -0.3725281E-01
115 -0.106915 3.359726 -1.417885 0.1234849E+00 0.4957011E+00 0.8017079E+00 0.4256801E+01 0.3005746E-01 0.1705377E+00 -0.2171501E+00 -0.4661244E-01
116 1.014326 -1.964379 2.612863 0.1410447E+00 0.6034700E+00 0.1120743E+01 0.4364007E+01 0.1558449E-01 0.2103095E+00 -0.2697515E+00 -0.5944197E-01
117 1.611043 0.833323 2.552404 0.6127151E-01 0.2375888E+00 0.1559631E+00 0.2761964E+01 0.2796002E-01 0.6694030E-01 -0.7448340E-01 -0.7543094E-02
118 1.588142 1.437079 -3.234236 0.2585265E+00 0.9216561E+00 0.3561394E+01 0.7844273E+01 0.4108994E-02 0.4548478E+00 -0.6792815E+00 -0.2244338E+00
119 2.838859 0.384135 2.846123 0.1165139E+00 0.4662154E+00 0.7036932E+00 0.4108241E+01 0.2807488E-01 0.1575078E+00 -0.1984617E+00 -0.4095393E-01
120 2.624462 0.259423 4.311644 0.2602961E+00 0.9797663E+00 0.3794002E+01 0.7463402E+01 0.1043003E-02 0.4679773E+00 -0.6910130E+00 -0.2230357E+00
121 2.329926 0.899386 0.997231 0.2731622E-01 0.1044137E+00 0.2206287E-01 0.1635147E+01 0.2588233E+00 0.2451611E-01 -0.2292879E-01 0.1587319E-02
122 2.446570 4.207955 2.029995 0.2555878E+00 0.9435424E+00 0.3566347E+01 0.7517704E+01 0.3414753E-02 0.4528101E+00 -0.6697346E+00 -0.2169245E+00
123 3.074376 -0.237209 0.081817 0.1745270E+00 0.7320719E+00 0.1747408E+01 0.5130551E+01 0.3369495E-01 0.2785091E+00 -0.3740003E+00 -0.9549117E-01
124 -2.610783 -2.793657 -0.240022 0.2464165E+00 0.9084423E+00 0.3299046E+01 0.7346809E+01 0.2781507E-01 0.4294967E+00 -0.6318828E+00 -0.2023861E+00
125 2.261260 2.849261 2.658277 0.1642208E+00 0.6338687E+00 0.1442901E+01 0.5353783E+01 0.5588077E-01 0.2470446E+00 -0.3356220E+00 -0.8857743E-01
126 0.402386 0.777010 5.218767 0.3304849E+00 -0.1788836E+01 0.6375148E+01 -0.6085486E+01 0.3643551E-02 0.1554414E+00 -0.7580918E+00 -0.6026504E+00
127 2.884537 2.975944 1.291877 0.2065566E+00 0.7623241E+00 0.2294638E+01 0.6524372E+01 0.5422364E-01 0.3342909E+00 -0.4780009E+00 -0.1437099E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 1.273421 2.174034 -0.140756 0.4189470E-02 0.1698532E-01 0.1471631E-03 0.4417107E+00 -0.2943613E+00 0.3143495E-02 -0.2040660E-02 0.1102835E-02
65 1.186136 0.233675 -0.270922 0.3662335E-02 0.1428703E-01 0.7380220E-04 0.4196959E+00 -0.1015267E+00 0.2631014E-02 -0.1690270E-02 0.9407439E-03
95 1.722612 -0.737036 1.321726 0.3860504E-02 0.1582301E-01 0.1361286E-03 0.4137432E+00 -0.2698289E+00 0.2909945E-02 -0.1864139E-02 0.1045806E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 78 1 13 2.430644 2.432412 28
2 116 1 24 1.906039 1.906243 26
3 89 1 33 1.822755 1.823096 24
4 73 1 39 1.855606 1.856280 26
5 88 1 41 1.709358 1.709394 24
6 124 2 5 1.734199 1.734220 23
7 77 3 15 2.304437 2.305922 29
8 59 3 23 1.896080 1.897220 27
9 80 3 25 1.950736 1.950984 25
10 70 3 26 1.712065 1.712092 23
11 56 3 34 2.004867 2.005812 28
12 115 3 40 2.001309 2.002080 25
13 121 4 16 2.631453 2.632846 29
14 108 4 21 1.706575 1.706589 22
15 123 4 22 1.825862 1.826339 26
16 106 4 27 1.998684 1.999187 24
17 109 4 35 1.882112 1.882859 25
18 105 4 38 2.128214 2.129569 27
19 60 5 13 2.298960 2.300034 29
20 49 5 18 1.986573 1.986794 26
21 48 5 28 1.732427 1.732439 23
22 63 5 29 2.288603 2.289233 30
23 114 5 39 2.044405 2.045288 25
24 118 6 8 1.716207 1.716216 22
25 83 6 15 2.538339 2.539583 29
26 92 6 20 1.948150 1.948452 26
27 103 6 27 1.854288 1.854782 22
28 82 6 31 2.075904 2.076925 25
29 87 6 40 1.895962 1.896599 25
30 122 7 9 1.719526 1.719544 23
31 102 7 16 2.360309 2.362197 27
32 98 7 25 1.898772 1.898992 25
33 125 7 32 1.888127 1.888697 27
34 127 7 38 1.799261 1.799547 24
35 117 10 16 2.299311 2.300773 28
36 91 10 17 1.892955 1.894126 25
37 96 10 24 1.946570 1.946788 25
38 104 10 32 1.991513 1.992389 24
39 119 10 35 2.024190 2.024922 25
40 120 10 37 1.712412 1.712443 23
41 86 11 13 2.542516 2.543865 29
42 99 11 19 1.721289 1.721302 22
43 94 11 20 1.883313 1.883697 25
44 101 11 22 2.063155 2.063394 24
45 81 11 29 1.798558 1.798956 25
46 100 11 33 2.058169 2.059008 26
47 113 12 15 2.387706 2.389360 27
48 111 12 18 1.872222 1.872359 25
49 110 12 30 1.720269 1.720284 21
50 69 12 31 1.817409 1.817793 24
51 62 12 34 1.881456 1.882000 27
52 79 13 36 1.759018 1.759067 25
53 68 14 17 3.077313 3.095689 35
54 53 14 23 3.032632 3.049747 34
55 47 14 28 3.073496 3.128875 35
56 66 14 36 1.633364 1.633364 20
57 76 15 36 1.760470 1.760531 26
58 90 16 36 1.760141 1.760200 24
59 126 17 43 0.980463 0.980707 21
60 112 23 42 0.980258 0.980502 21

Timing

Factor
Cpu 164970.41
System 737.51
Elapsed 166796.80


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