GENERAL INFO

Title: /SiMo Si01Mo11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114625
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo11O39Si
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
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 0.58
System 0.04
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -310.3566 eV
Kinetic Energy 402.2790 eV
Coulomb (Steric+OrbInt) Energy -105.8052 eV
XC Energy -354.4141 eV
Solvation -76.6875 eV
Total Bonding Energy -444.9845 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096491
Orthogonalized Fragments: 0.00041118451325
SCF: 0.00016747377804

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
1.54182970 -3.31148515 0.00000000 3.65283078

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.07504672 -2.43409828 -0.00000000 16.40430811 -0.00000000 5.67073861

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.539465 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.213 40.506 218.234 306.953
Internal Energy (kcal.mol-1): 0.889 0.889 117.118 118.895
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 210.543 216.505
G (kJ.mol-1 // kcal.mol-1) -42817.4 // -10233.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.137793 0.040106 3.530886
Mo 0.137793 0.040106 -3.530886
Mo -0.156734 3.604396 0.000000
Mo 2.420022 -1.826453 1.828531
Mo 2.596381 1.727683 -1.864049
Mo -2.576572 1.820513 -1.694316
Mo -2.396955 -2.139964 1.660837
Mo -2.396955 -2.139964 -1.660837
Mo -2.576572 1.820513 1.694316
Mo 2.596381 1.727683 1.864049
Mo 2.420022 -1.826453 -1.828531
Si -0.076901 -0.056192 0.000000
O 0.919983 -0.077592 1.332754
O -1.104747 -1.355380 0.000000
O 0.919983 -0.077592 -1.332754
O -0.987381 1.336581 0.000000
O -3.091183 0.111498 1.586562
O 3.004591 -1.539298 0.000000
O -3.091183 0.111498 -1.586562
O 3.144784 1.707642 0.000000
O 1.314739 -3.128294 -1.476170
O 1.159726 2.882296 1.293326
O -1.126713 -1.289592 -2.858895
O -1.139869 1.365878 2.919368
O -1.139869 1.365878 -2.919368
O -1.126713 -1.289592 2.858895
O 1.159726 2.882296 -1.293326
O 1.314739 -3.128294 1.476170
O 3.434528 0.116796 2.187308
O -3.433186 -2.272264 0.000000
O 3.434528 0.116796 -2.187308
O -3.423164 2.345235 0.000000
O 1.493573 1.395459 3.514625
O 1.529143 -1.312755 -3.534246
O -1.450422 3.568885 1.365635
O -1.741278 -3.762860 -1.688514
O -1.741278 -3.762860 1.688514
O -1.450422 3.568885 -1.365635
O 1.529143 -1.312755 3.534246
O 1.493573 1.395459 -3.514625
O -0.242523 0.010416 5.241972
O 3.829842 -2.649409 -2.502994
O -0.242523 0.010416 -5.241972
O 0.309064 5.300189 0.000000
O 3.829842 -2.649409 2.502994
O 3.726261 2.888921 -2.534541
O -3.723877 2.568375 -2.801670
O -3.781191 -2.282950 2.752437
O -3.781191 -2.282950 -2.752437
O -3.723877 2.568375 2.801670
O 3.726261 2.888921 2.534541

Total CPs

Type CP Number
3,-3 51
3,+1 39
3,-1 76
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.137793 0.040106 3.530886 0.1240651E+06
2 0.137793 0.040106 -3.530886 0.1240651E+06
3 -0.156734 3.604396 0.000000 0.1240652E+06
4 2.420022 -1.826453 1.828531 0.1240650E+06
5 2.596381 1.727683 -1.864049 0.1240650E+06
6 -2.576572 1.820513 -1.694316 0.1240650E+06
7 -2.396955 -2.139964 1.660837 0.1240650E+06
8 -2.396955 -2.139964 -1.660837 0.1240650E+06
9 -2.576572 1.820513 1.694316 0.1240650E+06
10 2.596381 1.727683 1.864049 0.1240650E+06
11 2.420022 -1.826453 -1.828531 0.1240650E+06
12 -0.076901 -0.056192 0.000000 0.1943332E+04
13 0.919983 -0.077592 1.332754 0.3187060E+03
14 -1.104747 -1.355380 0.000000 0.3186773E+03
15 0.919983 -0.077592 -1.332754 0.3187060E+03
16 -0.987381 1.336581 0.000000 0.3186954E+03
17 -3.091183 0.111498 1.586562 0.3192563E+03
18 3.004591 -1.539298 0.000000 0.3189686E+03
19 -3.091183 0.111498 -1.586562 0.3192563E+03
20 3.144784 1.707642 0.000000 0.3189814E+03
21 1.314739 -3.128294 -1.476170 0.3194566E+03
22 1.159726 2.882296 1.293326 0.3190171E+03
23 -1.126713 -1.289592 -2.858895 0.3189705E+03
24 -1.139869 1.365878 2.919368 0.3190019E+03
25 -1.139869 1.365878 -2.919368 0.3190019E+03
26 -1.126713 -1.289592 2.858895 0.3189705E+03
27 1.159726 2.882296 -1.293326 0.3190171E+03
28 1.314739 -3.128294 1.476170 0.3194566E+03
29 3.434528 0.116796 2.187308 0.3191578E+03
30 -3.433186 -2.272264 0.000000 0.3190310E+03
31 3.434528 0.116796 -2.187308 0.3191578E+03
32 -3.423164 2.345235 0.000000 0.3190403E+03
33 1.493573 1.395459 3.514625 0.3190575E+03
34 1.529143 -1.312755 -3.534246 0.3190499E+03
35 -1.450422 3.568885 1.365635 0.3190909E+03
36 -1.741278 -3.762860 -1.688514 0.3193652E+03
37 -1.741278 -3.762860 1.688514 0.3193652E+03
38 -1.450422 3.568885 -1.365635 0.3190909E+03
39 1.529143 -1.312755 3.534246 0.3190499E+03
40 1.493573 1.395459 -3.514625 0.3190575E+03
41 -0.242523 0.010416 5.241972 0.3193620E+03
42 3.829842 -2.649409 -2.502994 0.3193058E+03
43 -0.242523 0.010416 -5.241972 0.3193621E+03
44 0.309064 5.300189 0.000000 0.3193195E+03
45 3.829842 -2.649409 2.502994 0.3193058E+03
46 3.726261 2.888921 -2.534541 0.3193402E+03
47 -3.723877 2.568375 -2.801670 0.3193212E+03
48 -3.781191 -2.282950 2.752437 0.3193049E+03
49 -3.781191 -2.282950 -2.752437 0.3193049E+03
50 -3.723877 2.568375 2.801670 0.3193212E+03
51 3.726261 2.888921 2.534541 0.3193402E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.990129 -0.468702 -0.000000 0.4961034E-02 0.2013813E-01 0.2668207E-03 0.4937960E+00 -0.1156963E+01 0.3770694E-02 -0.2506855E-02 0.1263839E-02
54 -0.532715 0.794361 1.551246 0.8628210E-02 0.3406849E-01 0.8933248E-03 0.7341669E+00 -0.1407727E+01 0.6720246E-02 -0.4923371E-02 0.1796876E-02
57 -2.204564 1.788677 -0.000000 0.2662762E-01 0.1015530E+00 0.1442477E-01 0.1611168E+01 -0.4737271E+01 0.2374296E-01 -0.2209767E-01 0.1645293E-02
60 -1.994644 2.935494 -0.000000 0.1195829E-01 0.5360444E-01 0.1648065E-02 0.8038857E+00 -0.1122835E+01 0.1072957E-01 -0.8058023E-02 0.2671543E-02
61 -0.244280 -2.570472 -1.879918 0.3746040E-02 0.1484284E-01 0.1960536E-03 0.4194853E+00 -0.1574529E+01 0.2733238E-02 -0.1755766E-02 0.9774720E-03
64 -0.244280 -2.570472 1.879918 0.3746040E-02 0.1484284E-01 0.1960536E-03 0.4194853E+00 -0.1574529E+01 0.2733238E-02 -0.1755766E-02 0.9774720E-03
67 -2.236972 -1.841336 0.000000 0.3288262E-01 0.1368630E+00 0.2645744E-01 0.1699304E+01 -0.5896961E+01 0.3250100E-01 -0.3078624E-01 0.1714754E-02
70 -1.785130 0.015640 2.410292 0.1057656E-01 0.5034558E-01 0.1760299E-02 0.6975238E+00 -0.1305357E+01 0.9854149E-02 -0.7121902E-02 0.2732247E-02
73 -1.784393 -0.006967 0.714577 0.8858281E-02 0.3558390E-01 0.1010836E-02 0.7344158E+00 -0.1447360E+01 0.7019541E-02 -0.5143107E-02 0.1876434E-02
74 -1.784393 -0.006967 -0.714577 0.8858281E-02 0.3558390E-01 0.1010836E-02 0.7344158E+00 -0.1447360E+01 0.7019541E-02 -0.5143107E-02 0.1876434E-02
75 -2.593499 -0.264577 -0.000000 0.4967706E-02 0.2032976E-01 0.2514434E-03 0.4902386E+00 -0.1083548E+01 0.3803561E-02 -0.2524682E-02 0.1278878E-02
76 -1.785130 0.015640 -2.410292 0.1057656E-01 0.5034558E-01 0.1760299E-02 0.6975238E+00 -0.1305357E+01 0.9854149E-02 -0.7121902E-02 0.2732247E-02
78 -0.564915 -0.847773 -1.484060 0.9895568E-02 0.4042647E-01 0.1289228E-02 0.7774669E+00 -0.1434931E+01 0.8047337E-02 -0.5988059E-02 0.2059279E-02
79 -0.532715 0.794361 -1.551246 0.8628210E-02 0.3406849E-01 0.8933248E-03 0.7341669E+00 -0.1407727E+01 0.6720246E-02 -0.4923371E-02 0.1796876E-02
81 -0.564915 -0.847773 1.484060 0.9895568E-02 0.4042647E-01 0.1289228E-02 0.7774669E+00 -0.1434931E+01 0.8047337E-02 -0.5988059E-02 0.2059279E-02
87 1.748316 0.745388 0.000000 0.6365978E-02 0.2424318E-01 0.4406708E-03 0.6215348E+00 -0.1379485E+01 0.4668363E-02 -0.3275930E-02 0.1392433E-02
89 1.643744 -0.743625 -0.000000 0.9271188E-02 0.3844967E-01 0.1098749E-02 0.7332964E+00 -0.1372048E+01 0.7583070E-02 -0.5553723E-02 0.2029347E-02
90 1.387384 0.772175 -2.262315 0.2323706E-01 0.8509116E-01 0.8707324E-02 0.1532372E+01 -0.2431872E+01 0.1961483E-01 -0.1795687E-01 0.1657960E-02
91 1.387384 0.772175 2.262315 0.2323706E-01 0.8509116E-01 0.8707324E-02 0.1532372E+01 -0.2431872E+01 0.1961483E-01 -0.1795687E-01 0.1657960E-02
92 0.207923 1.946491 -2.215416 0.5920539E-02 0.2479441E-01 0.6663278E-03 0.5385114E+00 -0.2328405E+01 0.4688737E-02 -0.3178873E-02 0.1509864E-02
95 0.207923 1.946491 2.215416 0.5920539E-02 0.2479441E-01 0.6663278E-03 0.5385114E+00 -0.2328405E+01 0.4688737E-02 -0.3178873E-02 0.1509864E-02
97 1.818728 2.460618 -0.000000 0.1197065E-01 0.5907972E-01 0.2332353E-02 0.7306414E+00 -0.1253595E+01 0.1164521E-01 -0.8520484E-02 0.3124723E-02
99 3.023706 0.076398 -0.306272 0.5381202E-02 0.2203602E-01 0.5142781E-03 0.5167479E+00 -0.2147157E+01 0.4147131E-02 -0.2785258E-02 0.1361874E-02
100 3.023706 0.076398 0.306272 0.5381202E-02 0.2203602E-01 0.5142781E-03 0.5167479E+00 -0.2147157E+01 0.4147131E-02 -0.2785258E-02 0.1361874E-02
104 2.180444 -0.179347 -1.743703 0.2323393E-01 0.8844545E-01 0.1028572E-01 0.1473925E+01 -0.3313010E+01 0.2017266E-01 -0.1823395E-01 0.1938705E-02
105 2.180444 -0.179347 1.743703 0.2323393E-01 0.8844545E-01 0.1028572E-01 0.1473925E+01 -0.3313010E+01 0.2017266E-01 -0.1823395E-01 0.1938705E-02
111 -0.214427 2.257364 -1.918189 0.5841065E-02 0.2450782E-01 0.6069354E-03 0.5326745E+00 -0.1929140E+01 0.4628582E-02 -0.3130209E-02 0.1498373E-02
112 -1.315989 2.371375 -0.743403 0.2492281E-01 0.9451695E-01 0.1196681E-01 0.1550357E+01 -0.3529005E+01 0.2185845E-01 -0.2008766E-01 0.1770787E-02
113 -1.315989 2.371375 0.743403 0.2492281E-01 0.9451695E-01 0.1196681E-01 0.1550357E+01 -0.3529005E+01 0.2185845E-01 -0.2008766E-01 0.1770787E-02
114 -0.214427 2.257364 1.918189 0.5841065E-02 0.2450782E-01 0.6069354E-03 0.5326745E+00 -0.1929140E+01 0.4628582E-02 -0.3130209E-02 0.1498373E-02
115 -0.288370 -2.537343 -1.195814 0.3447890E-02 0.1371389E-01 0.1402998E-03 0.3954045E+00 -0.1275186E+01 0.2511587E-02 -0.1594702E-02 0.9168852E-03
116 -0.288370 -2.537343 1.195814 0.3447890E-02 0.1371389E-01 0.1402998E-03 0.3954045E+00 -0.1275186E+01 0.2511587E-02 -0.1594702E-02 0.9168852E-03
117 0.498071 1.498245 0.828634 0.8079344E-02 0.3229388E-01 0.8158631E-03 0.6941496E+00 -0.1425062E+01 0.6316347E-02 -0.4559223E-02 0.1757124E-02
118 0.498071 1.498245 -0.828634 0.8079344E-02 0.3229388E-01 0.8158631E-03 0.6941496E+00 -0.1425062E+01 0.6316347E-02 -0.4559223E-02 0.1757124E-02
144 1.271207 -0.757736 2.362242 0.2798603E-01 0.1091996E+00 0.1664735E-01 0.1627899E+01 -0.4523690E+01 0.2560686E-01 -0.2391381E-01 0.1693053E-02
147 1.271207 -0.757736 -2.362242 0.2798603E-01 0.1091996E+00 0.1664735E-01 0.1627899E+01 -0.4523690E+01 0.2560686E-01 -0.2391381E-01 0.1693053E-02
152 2.026223 0.020455 -2.854583 0.1158952E-01 0.5240077E-01 0.1563472E-02 0.7805209E+00 -0.1115129E+01 0.1043762E-01 -0.7775055E-02 0.2662568E-02
153 2.026223 0.020455 2.854583 0.1158952E-01 0.5240077E-01 0.1563472E-02 0.7805209E+00 -0.1115129E+01 0.1043762E-01 -0.7775055E-02 0.2662568E-02
155 1.679021 -2.741496 -0.000000 0.7691228E-02 0.3483888E-01 0.1140698E-02 0.5927548E+00 -0.1691556E+01 0.6666936E-02 -0.4624150E-02 0.2042786E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -3.187979 2.221086 2.283558 0.2135629E+00 0.7987167E+00 0.2446918E+01 0.6583094E+01 0.9496132E-02 0.3522039E+00 -0.5047286E+00 -0.1525247E+00
55 -3.187979 2.221086 -2.283558 0.2135629E+00 0.7987167E+00 0.2446918E+01 0.6583094E+01 0.9496132E-02 0.3522039E+00 -0.5047286E+00 -0.1525247E+00
56 -3.004815 2.091732 -0.793201 0.1284672E+00 0.4933574E+00 0.8313077E+00 0.4568486E+01 0.5095908E-01 0.1761386E+00 -0.2289378E+00 -0.5279922E-01
58 -3.004815 2.091732 0.793201 0.1284672E+00 0.4933574E+00 0.8313077E+00 0.4568486E+01 0.5095908E-01 0.1761386E+00 -0.2289378E+00 -0.5279922E-01
62 -2.046553 -3.006321 -1.675078 0.2193933E+00 0.8178648E+00 0.2587934E+01 0.6724148E+01 0.6645362E-02 0.3654543E+00 -0.5264424E+00 -0.1609881E+00
63 -2.046553 -3.006321 1.675078 0.2193933E+00 0.8178648E+00 0.2587934E+01 0.6724148E+01 0.6645362E-02 0.3654543E+00 -0.5264424E+00 -0.1609881E+00
65 -0.207863 -3.401325 1.578469 0.5713452E-02 0.2275501E-01 0.9642228E-03 0.5529687E+00 0.1663394E+00 0.4316785E-02 -0.2944818E-02 0.1371967E-02
66 -0.207863 -3.401325 -1.578469 0.5713452E-02 0.2275501E-01 0.9642228E-03 0.5529687E+00 0.1663394E+00 0.4316785E-02 -0.2944818E-02 0.1371967E-02
68 -2.744553 -0.965051 -1.619245 0.4756287E-01 0.1963843E+00 0.9769507E-01 0.2190886E+01 0.1265698E-01 0.5065803E-01 -0.5221999E-01 -0.1561962E-02
77 -0.539026 0.728862 -3.190606 0.1323646E+00 0.5510300E+00 0.9515721E+00 0.4299235E+01 0.1908657E-01 0.1905470E+00 -0.2433365E+00 -0.5278948E-01
80 -0.452365 0.518452 -0.000000 0.1356722E+00 0.6960006E+00 0.1496084E+01 0.3546676E+01 0.3699120E-02 0.2188538E+00 -0.2637074E+00 -0.4485364E-01
82 -0.539026 0.728862 3.190606 0.1323646E+00 0.5510300E+00 0.9515721E+00 0.4299235E+01 0.1908657E-01 0.1905470E+00 -0.2433365E+00 -0.5278948E-01
86 -0.527864 -0.653385 -3.160711 0.1272910E+00 0.5361106E+00 0.8826297E+00 0.4140201E+01 0.1935484E-01 0.1818353E+00 -0.2296430E+00 -0.4780769E-01
88 0.520232 -0.019816 -2.389227 0.5360956E-01 0.2079438E+00 0.1156152E+00 0.2525830E+01 0.8563918E-02 0.5654192E-01 -0.6109789E-01 -0.4555963E-02
93 0.856250 0.752199 -3.501547 0.1440260E+00 0.5634564E+00 0.1079136E+01 0.4839726E+01 0.7012185E-01 0.2075334E+00 -0.2742026E+00 -0.6666925E-01
94 0.856250 0.752199 3.501547 0.1440260E+00 0.5634564E+00 0.1079136E+01 0.4839726E+01 0.7012185E-01 0.2075334E+00 -0.2742026E+00 -0.6666925E-01
96 1.831873 2.324541 -1.548984 0.1360627E+00 0.5760278E+00 0.1020111E+01 0.4305943E+01 0.1690094E-01 0.1993523E+00 -0.2546976E+00 -0.5534530E-01
98 1.831873 2.324541 1.548984 0.1360627E+00 0.5760278E+00 0.1020111E+01 0.4305943E+01 0.1690094E-01 0.1993523E+00 -0.2546976E+00 -0.5534530E-01
101 2.935805 -0.805476 -2.008377 0.6881960E-01 0.2775116E+00 0.2179650E+00 0.2869805E+01 0.9219680E-02 0.7943543E-01 -0.8949296E-01 -0.1005754E-01
102 2.935805 -0.805476 2.008377 0.6881960E-01 0.2775116E+00 0.2179650E+00 0.2869805E+01 0.9219680E-02 0.7943543E-01 -0.8949296E-01 -0.1005754E-01
103 3.028562 0.080764 -0.000000 0.5481119E-02 0.2163633E-01 0.6876382E-03 0.5426813E+00 0.1651476E+01 0.4095290E-02 -0.2781497E-02 0.1313793E-02
106 -3.137166 -2.212371 -2.240879 0.2096639E+00 0.7912395E+00 0.2373580E+01 0.6444334E+01 0.2251472E-01 0.3443321E+00 -0.4908543E+00 -0.1465222E+00
107 -2.926467 -2.199723 -0.776535 0.1303992E+00 0.4843461E+00 0.8408079E+00 0.4770703E+01 0.5813540E-01 0.1770023E+00 -0.2329181E+00 -0.5591580E-01
108 -2.926467 -2.199723 0.776535 0.1303992E+00 0.4843461E+00 0.8408079E+00 0.4770703E+01 0.5813540E-01 0.1770023E+00 -0.2329181E+00 -0.5591580E-01
109 -3.137166 -2.212371 2.240879 0.2096639E+00 0.7912395E+00 0.2373580E+01 0.6444334E+01 0.2251472E-01 0.3443321E+00 -0.4908543E+00 -0.1465222E+00
120 0.331845 -0.067062 0.551572 0.1354957E+00 0.6938193E+00 0.1492013E+01 0.3550116E+01 0.6730864E-02 0.2182673E+00 -0.2630798E+00 -0.4481251E-01
121 0.520232 -0.019816 2.389227 0.5360956E-01 0.2079438E+00 0.1156152E+00 0.2525830E+01 0.8563918E-02 0.5654192E-01 -0.6109789E-01 -0.4555963E-02
122 0.871671 -0.671890 3.511682 0.1363209E+00 0.5319442E+00 0.9555265E+00 0.4677542E+01 0.7189924E-01 0.1923320E+00 -0.2516779E+00 -0.5934595E-01
123 0.535585 3.208027 -0.672499 0.1197118E+00 0.4937374E+00 0.7603858E+00 0.4058310E+01 0.1503905E-01 0.1657787E+00 -0.2081230E+00 -0.4234435E-01
124 0.535585 3.208027 0.672499 0.1197118E+00 0.4937374E+00 0.7603858E+00 0.4058310E+01 0.1503905E-01 0.1657787E+00 -0.2081230E+00 -0.4234435E-01
125 -1.751790 1.557393 0.831670 0.4927986E-01 0.1880766E+00 0.9337844E-01 0.2426950E+01 0.1178486E-01 0.5036495E-01 -0.5371076E-01 -0.3345807E-02
126 -1.751790 1.557393 -0.831670 0.4927986E-01 0.1880766E+00 0.9337844E-01 0.2426950E+01 0.1178486E-01 0.5036495E-01 -0.5371076E-01 -0.3345807E-02
127 1.943680 -1.540538 -2.715256 0.1206102E+00 0.4570504E+00 0.7213210E+00 0.4439042E+01 0.3639828E-01 0.1607111E+00 -0.2071597E+00 -0.4644854E-01
128 1.643036 -0.934384 -1.555084 0.5107396E-01 0.1917861E+00 0.1005114E+00 0.2526167E+01 0.1568256E-01 0.5215117E-01 -0.5635581E-01 -0.4204644E-02
129 1.643036 -0.934384 1.555084 0.5107396E-01 0.1917861E+00 0.1005114E+00 0.2526167E+01 0.1568256E-01 0.5215117E-01 -0.5635581E-01 -0.4204644E-02
130 1.943680 -1.540538 2.715256 0.1206102E+00 0.4570504E+00 0.7213210E+00 0.4439042E+01 0.3639828E-01 0.1607111E+00 -0.2071597E+00 -0.4644854E-01
131 3.025489 0.863387 2.029375 0.1739331E+00 0.6717048E+00 0.1608057E+01 0.5559962E+01 0.6067395E-01 0.2675613E+00 -0.3671965E+00 -0.9963514E-01
132 3.025489 0.863387 -2.029375 0.1739331E+00 0.6717048E+00 0.1608057E+01 0.5559962E+01 0.6067395E-01 0.2675613E+00 -0.3671965E+00 -0.9963514E-01
133 2.866853 1.715936 -0.876480 0.1313291E+00 0.5414571E+00 0.9285464E+00 0.4318347E+01 0.2371110E-01 0.1876678E+00 -0.2399714E+00 -0.5230355E-01
134 -2.837034 0.906455 -1.633008 0.1973801E+00 0.7826755E+00 0.2162345E+01 0.5891199E+01 0.2991432E-01 0.3225666E+00 -0.4494644E+00 -0.1268977E+00
135 -1.812536 1.571859 -2.328831 0.1320490E+00 0.5426645E+00 0.9444478E+00 0.4348174E+01 0.1056640E-01 0.1887607E+00 -0.2418553E+00 -0.5309461E-01
136 -1.812536 1.571859 2.328831 0.1320490E+00 0.5426645E+00 0.9444478E+00 0.4348174E+01 0.1056640E-01 0.1887607E+00 -0.2418553E+00 -0.5309461E-01
137 -2.837034 0.906455 1.633008 0.1973801E+00 0.7826755E+00 0.2162345E+01 0.5891199E+01 0.2991432E-01 0.3225666E+00 -0.4494644E+00 -0.1268977E+00
138 -1.976059 2.724642 1.510414 0.9112490E-01 0.3594900E+00 0.3959162E+00 0.3537160E+01 0.1810036E-01 0.1128972E+00 -0.1359220E+00 -0.2302474E-01
139 -1.976059 2.724642 -1.510414 0.9112490E-01 0.3594900E+00 0.3959162E+00 0.3537160E+01 0.1810036E-01 0.1128972E+00 -0.1359220E+00 -0.2302474E-01
140 0.026337 2.075337 -2.083333 0.5991051E-02 0.2413026E-01 0.8463020E-03 0.5643601E+00 0.1691904E+01 0.4589132E-02 -0.3145701E-02 0.1443432E-02
141 0.026337 2.075337 2.083333 0.5991051E-02 0.2413026E-01 0.8463020E-03 0.5643601E+00 0.1691904E+01 0.4589132E-02 -0.3145701E-02 0.1443432E-02
142 -0.841783 3.566783 -0.721291 0.1582504E+00 0.6082367E+00 0.1308408E+01 0.5245439E+01 0.6103348E-01 0.2343090E+00 -0.3165587E+00 -0.8224979E-01
143 -0.841783 3.566783 0.721291 0.1582504E+00 0.6082367E+00 0.1308408E+01 0.5245439E+01 0.6103348E-01 0.2343090E+00 -0.3165587E+00 -0.8224979E-01
145 1.733257 0.811085 -1.579530 0.3490116E-01 0.1326211E+00 0.4073340E-01 0.1936720E+01 0.6354906E-01 0.3280561E-01 -0.3245593E-01 0.3496780E-03
146 1.733257 0.811085 1.579530 0.3490116E-01 0.1326211E+00 0.4073340E-01 0.1936720E+01 0.6354906E-01 0.3280561E-01 -0.3245593E-01 0.3496780E-03
148 -0.527864 -0.653385 3.160711 0.1272910E+00 0.5361106E+00 0.8826297E+00 0.4140201E+01 0.1935484E-01 0.1818353E+00 -0.2296430E+00 -0.4780769E-01
149 -0.063681 0.023557 -4.443329 0.2177383E+00 0.8231828E+00 0.2578825E+01 0.6596925E+01 0.4273085E-03 0.3634669E+00 -0.5211382E+00 -0.1576712E+00
150 0.331845 -0.067062 -0.551572 0.1354957E+00 0.6938193E+00 0.1492013E+01 0.3550116E+01 0.6730864E-02 0.2182673E+00 -0.2630798E+00 -0.4481251E-01
151 -0.063681 0.023557 4.443329 0.2177383E+00 0.8231828E+00 0.2578825E+01 0.6596925E+01 0.4273085E-03 0.3634669E+00 -0.5211382E+00 -0.1576712E+00
156 2.005468 1.542897 -2.718424 0.1137996E+00 0.4409250E+00 0.6399228E+00 0.4176537E+01 0.3583922E-01 0.1502183E+00 -0.1902054E+00 -0.3998708E-01
157 2.005468 1.542897 2.718424 0.1137996E+00 0.4409250E+00 0.6399228E+00 0.4176537E+01 0.3583922E-01 0.1502183E+00 -0.1902054E+00 -0.3998708E-01
159 3.172713 -2.262989 -2.189706 0.2110054E+00 0.7874455E+00 0.2385943E+01 0.6544583E+01 0.2094043E-01 0.3459702E+00 -0.4950790E+00 -0.1491088E+00
160 3.172713 -2.262989 2.189706 0.2110054E+00 0.7874455E+00 0.2385943E+01 0.6544583E+01 0.2094043E-01 0.3459702E+00 -0.4950790E+00 -0.1491088E+00
161 -2.744553 -0.965051 1.619245 0.4756287E-01 0.1963843E+00 0.9769507E-01 0.2190886E+01 0.1265698E-01 0.5065803E-01 -0.5221999E-01 -0.1561962E-02
164 -0.563568 2.430534 0.000000 0.4410165E-01 0.1724628E+00 0.7405607E-01 0.2199593E+01 0.8467178E-02 0.4454997E-01 -0.4598423E-01 -0.1434267E-02
165 0.091174 4.508325 0.000000 0.2149537E+00 0.7967821E+00 0.2465756E+01 0.6670859E+01 0.9805351E-04 0.3542646E+00 -0.5093336E+00 -0.1550690E+00
166 -0.504296 -0.591264 0.000000 0.1372380E+00 0.7147247E+00 0.1559820E+01 0.3520452E+01 0.3169148E-01 0.2239605E+00 -0.2692399E+00 -0.4527935E-01
167 0.871671 -0.671890 -3.511682 0.1363209E+00 0.5319442E+00 0.9555265E+00 0.4677542E+01 0.7189924E-01 0.1923320E+00 -0.2516779E+00 -0.5934595E-01
168 1.828532 -2.520853 -1.640793 0.2236195E+00 0.8540491E+00 0.2756554E+01 0.6647316E+01 0.1233102E-01 0.3788888E+00 -0.5442653E+00 -0.1653765E+00
169 1.828532 -2.520853 1.640793 0.2236195E+00 0.8540491E+00 0.2756554E+01 0.6647316E+01 0.1233102E-01 0.3788888E+00 -0.5442653E+00 -0.1653765E+00
170 1.372711 -3.066930 -0.000000 0.8399588E-02 0.3464884E-01 0.2152610E-02 0.6902735E+00 0.3648605E+00 0.6771355E-02 -0.4880501E-02 0.1890854E-02
171 2.866853 1.715936 0.876480 0.1313291E+00 0.5414571E+00 0.9285464E+00 0.4318347E+01 0.2371110E-01 0.1876678E+00 -0.2399714E+00 -0.5230355E-01
172 3.198921 2.346666 -2.222773 0.2180035E+00 0.7923938E+00 0.2507207E+01 0.6867171E+01 0.9911607E-02 0.3587949E+00 -0.5194914E+00 -0.1606965E+00
173 3.198921 2.346666 2.222773 0.2180035E+00 0.7923938E+00 0.2507207E+01 0.6867171E+01 0.9911607E-02 0.3587949E+00 -0.5194914E+00 -0.1606965E+00
174 -1.722685 -1.710091 -0.813786 0.6525715E-01 0.2529703E+00 0.1829855E+00 0.2881313E+01 0.2741735E-01 0.7253200E-01 -0.8182142E-01 -0.9289417E-02
175 -1.722685 -1.710091 0.813786 0.6525715E-01 0.2529703E+00 0.1829855E+00 0.2881313E+01 0.2741735E-01 0.7253200E-01 -0.8182142E-01 -0.9289417E-02
176 -1.723488 -1.678869 -2.279454 0.1309199E+00 0.5436294E+00 0.9336637E+00 0.4278780E+01 0.1224534E-01 0.1875245E+00 -0.2391417E+00 -0.5161715E-01
177 -1.723488 -1.678869 2.279454 0.1309199E+00 0.5436294E+00 0.9336637E+00 0.4278780E+01 0.1224534E-01 0.1875245E+00 -0.2391417E+00 -0.5161715E-01
178 2.710747 -1.673744 -0.859305 0.1326322E+00 0.5345086E+00 0.9351232E+00 0.4447065E+01 0.9924521E-02 0.1881262E+00 -0.2426252E+00 -0.5449904E-01
179 2.710747 -1.673744 0.859305 0.1326322E+00 0.5345086E+00 0.9351232E+00 0.4447065E+01 0.9924521E-02 0.1881262E+00 -0.2426252E+00 -0.5449904E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.908866 2.790512 -0.000000 0.1190302E-01 0.5245596E-01 0.1238200E-02 0.8151671E+00 -0.8179897E+00 0.1052434E-01 -0.7934694E-02 0.2589648E-02
69 -1.192245 0.009761 1.539743 0.4958692E-02 0.1960578E-01 0.1363274E-03 0.5068050E+00 -0.3406984E+00 0.3681643E-02 -0.2461841E-02 0.1219802E-02
71 -1.192245 0.009761 -1.539743 0.4958692E-02 0.1960578E-01 0.1363274E-03 0.5068050E+00 -0.3406984E+00 0.3681643E-02 -0.2461841E-02 0.1219802E-02
72 -2.432712 -0.065844 -0.000000 0.4934669E-02 0.2039837E-01 0.2083091E-03 0.4831861E+00 -0.8119657E+00 0.3810403E-02 -0.2521215E-02 0.1289189E-02
83 1.168906 1.454386 -0.000000 0.4280810E-02 0.1672582E-01 0.1031208E-03 0.4649817E+00 -0.3783585E+00 0.3111686E-02 -0.2041918E-02 0.1069768E-02
84 -0.223842 -2.288919 -1.423888 0.3386992E-02 0.1349810E-01 0.1192024E-03 0.3899697E+00 -0.7736412E+00 0.2469010E-02 -0.1563496E-02 0.9055145E-03
85 -0.223842 -2.288919 1.423888 0.3386992E-02 0.1349810E-01 0.1192024E-03 0.3899697E+00 -0.7736412E+00 0.2469010E-02 -0.1563496E-02 0.9055145E-03
110 -2.790737 -0.434642 0.000000 0.4940580E-02 0.2030329E-01 0.2380253E-03 0.4864184E+00 -0.8832126E+00 0.3795377E-02 -0.2514932E-02 0.1280445E-02
119 1.942296 0.015373 -2.723762 0.1154695E-01 0.5138451E-01 0.1203812E-02 0.7910913E+00 -0.8335625E+00 0.1025783E-01 -0.7669530E-02 0.2588300E-02
154 1.942296 0.015373 2.723762 0.1154695E-01 0.5138451E-01 0.1203812E-02 0.7910913E+00 -0.8335625E+00 0.1025783E-01 -0.7669530E-02 0.2588300E-02
158 2.306305 0.109451 0.000000 0.4233694E-02 0.1738843E-01 0.1284788E-03 0.4390883E+00 -0.3077280E+00 0.3216199E-02 -0.2085291E-02 0.1130909E-02
162 0.012580 1.585455 -1.599620 0.4752188E-02 0.1971303E-01 0.1679707E-03 0.4695508E+00 -0.3295130E+00 0.3671182E-02 -0.2414108E-02 0.1257075E-02
163 0.012580 1.585455 1.599620 0.4752188E-02 0.1971303E-01 0.1679707E-03 0.4695508E+00 -0.3295130E+00 0.3671182E-02 -0.2414108E-02 0.1257075E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 121 1 13 2.336120 2.336830 27
2 82 1 24 1.940115 1.940769 23
3 148 1 26 1.954135 1.954698 27
4 94 1 33 1.917129 1.917739 25
5 122 1 39 1.940644 1.941262 26
6 151 1 41 1.753094 1.753127 23
7 120 2 13 1.664473 1.664498 21
8 166 2 14 1.656611 1.656654 20
9 150 2 15 1.664473 1.664497 20
10 80 2 16 1.663968 1.663970 20
11 88 3 15 2.336120 2.336831 27
12 86 3 23 1.954135 1.954696 25
13 77 3 25 1.940115 1.940771 23
14 167 3 34 1.940644 1.941260 23
15 93 3 40 1.917129 1.917743 25
16 149 3 43 1.753094 1.753128 24
17 164 4 16 2.415152 2.415815 27
18 124 4 22 1.981713 1.982420 25
19 123 4 27 1.981713 1.982420 24
20 143 4 35 1.881449 1.881948 25
21 142 4 38 1.881449 1.881949 25
22 165 4 44 1.758602 1.758638 24
23 129 5 13 2.356783 2.357621 27
24 179 5 18 1.941058 1.941647 23
25 169 5 28 1.743731 1.743782 22
26 102 5 29 2.221297 2.221860 29
27 130 5 39 1.991736 1.992419 24
28 160 5 45 1.766281 1.766309 22
29 145 6 15 2.520239 2.520796 29
30 133 6 20 1.943149 1.943700 23
31 96 6 27 1.929465 1.930184 24
32 132 6 31 1.844435 1.844970 22
33 156 6 40 2.012699 2.013231 23
34 172 6 46 1.753471 1.753491 23
35 126 7 16 2.372852 2.373487 27
36 134 7 19 1.788062 1.788448 22
37 135 7 25 1.942051 1.942508 23
38 56 7 32 1.965390 1.965995 23
39 139 7 38 2.105481 2.106143 29
40 55 7 47 1.761204 1.761229 22
41 175 8 14 2.245830 2.247012 27
42 161 8 17 2.357234 2.357623 27
43 177 8 26 1.942161 1.942750 23
44 108 8 30 1.962055 1.962717 23
45 63 8 37 1.750562 1.750582 22
46 109 8 48 1.768656 1.768734 22
47 174 9 14 2.245830 2.247010 27
48 68 9 19 2.357234 2.357625 28
49 176 9 23 1.942161 1.942751 23
50 107 9 30 1.962055 1.962718 23
51 62 9 36 1.750562 1.750586 22
52 106 9 49 1.768656 1.768737 24
53 125 10 16 2.372852 2.373489 27
54 137 10 17 1.788062 1.788451 22
55 136 10 24 1.942051 1.942513 25
56 58 10 32 1.965390 1.965994 23
57 138 10 35 2.105481 2.106134 25
58 53 10 50 1.761204 1.761228 23
59 146 11 13 2.520239 2.520795 29
60 171 11 20 1.943149 1.943700 24
61 98 11 22 1.929465 1.930182 24
62 131 11 29 1.844435 1.844970 22
63 157 11 33 2.012699 2.013233 23
64 173 11 51 1.753471 1.753493 23
65 128 12 15 2.356783 2.357622 27
66 178 12 18 1.941058 1.941648 23
67 168 12 21 1.743731 1.743780 22
68 101 12 31 2.221297 2.221776 25
69 127 12 34 1.991736 1.992419 24
70 159 12 42 1.766281 1.766309 22
71 103 18 20 3.249965 3.251827 35
72 170 21 28 2.952340 2.959427 31
73 66 21 36 3.128419 3.130891 33
74 141 22 24 3.198698 3.201297 35
75 140 25 27 3.198698 3.201297 35
76 65 28 37 3.128419 3.130891 33

Timing

Factor
Cpu 29265.22
System 248.23
Elapsed 30021.40


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