GENERAL INFO

Title: /SiMoW Si01Mo02W07O34-2H-iso-3600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114663
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O34SiW7
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: -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 0.32
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.01
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -308.6397 eV
Kinetic Energy 353.9891 eV
Coulomb (Steric+OrbInt) Energy -12.2413 eV
XC Energy -357.9156 eV
Solvation -79.8467 eV
Total Bonding Energy -404.6542 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066882
Orthogonalized Fragments: 0.00038717884426
SCF: 0.00025788507599

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
-26.37312839 -2.28737686 -4.91246681 26.92408446

Quadrupole moment

XX YY ZZ XY XZ YZ
85.99246228 17.61930385 -1.68056330 -47.25035006 2.61965206 -38.74211222

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.679279 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.732 40.720 196.792 286.244
Internal Energy (kcal.mol-1): 0.889 0.889 116.319 118.096
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.415 191.377
G (kJ.mol-1 // kcal.mol-1) -38903.7 // -9298.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.364323 -2.968904 -1.839550
W -0.581492 3.009828 1.695692
W 0.060489 -0.017812 -3.521560
W 2.402269 2.629908 0.027073
W -0.070395 -0.156058 3.618506
W 0.470014 -3.022210 1.876589
W 3.001247 -0.615081 -1.793446
O -0.247228 0.228947 -5.232768
O 3.913389 3.545391 0.052951
O 0.036576 0.130157 5.364758
O 0.534694 -0.695108 -1.289139
O -1.781810 -0.070088 -0.059803
O 0.245816 1.627332 0.067309
O 0.456664 -0.737311 1.422395
O -1.272192 -3.187961 1.645264
O 0.070636 1.811938 -2.890808
O -1.808576 -0.327954 3.367372
O 2.815185 1.248899 -1.311483
O -2.220920 2.540216 -1.640397
O 3.379776 -0.988281 -0.019821
O -2.157031 2.187067 1.456421
O 0.926079 -3.214287 -0.001082
O 0.061520 1.651711 2.948438
O -1.365514 -3.012609 -1.481469
O 2.898346 1.207584 1.287069
O -1.792580 -0.121794 -2.886294
O 1.954962 -0.037995 -3.457585
O -0.755572 4.592891 -2.803506
O 1.472235 3.564870 -1.302529
O 0.312155 -2.078740 3.594487
O 2.384880 -2.346914 -2.169466
O -0.769814 4.078929 0.051204
O 2.529003 -2.358342 2.076153
O 0.932672 -4.622382 2.483052
O 2.133407 -0.092452 3.519177
O 0.099555 -1.964522 -3.525271
O 1.440980 3.472720 1.430722
O 0.676973 -4.580930 -2.505543
O 4.603756 -0.633263 -2.527775
O -0.932764 4.310905 2.844854
O 4.737639 -0.623879 2.551862
Mo 3.064245 -0.581612 2.010786
Mo -0.596088 3.226054 -1.705465
Si -0.109119 0.009787 0.060930
H -2.100773 0.756999 0.412639
H -1.905816 -0.034744 -1.900941

Total CPs

Type CP Number
3,-3 46
3,-1 68
3,+1 33
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.364323 -2.968904 -1.839550 0.4361415E+07
2 -0.581492 3.009828 1.695692 0.4361414E+07
3 0.060489 -0.017812 -3.521560 0.4361415E+07
4 2.402269 2.629908 0.027073 0.4361415E+07
5 -0.070395 -0.156058 3.618506 0.4361415E+07
6 0.470014 -3.022210 1.876589 0.4361415E+07
7 3.001247 -0.615081 -1.793446 0.4361415E+07
8 -0.247228 0.228947 -5.232768 0.3192306E+03
9 3.913389 3.545391 0.052951 0.3191864E+03
10 0.036576 0.130157 5.364758 0.3191729E+03
11 0.534694 -0.695108 -1.289139 0.3186788E+03
12 -1.781810 -0.070088 -0.059803 0.3185964E+03
13 0.245816 1.627332 0.067309 0.3186853E+03
14 0.456664 -0.737311 1.422395 0.3186844E+03
15 -1.272192 -3.187961 1.645264 0.3192319E+03
16 0.070636 1.811938 -2.890808 0.3188967E+03
17 -1.808576 -0.327954 3.367372 0.3192289E+03
18 2.815185 1.248899 -1.311483 0.3188627E+03
19 -2.220920 2.540216 -1.640397 0.3193644E+03
20 3.379776 -0.988281 -0.019821 0.3189549E+03
21 -2.157031 2.187067 1.456421 0.3191693E+03
22 0.926079 -3.214287 -0.001082 0.3188163E+03
23 0.061520 1.651711 2.948438 0.3188239E+03
24 -1.365514 -3.012609 -1.481469 0.3192377E+03
25 2.898346 1.207584 1.287069 0.3189202E+03
26 -1.792580 -0.121794 -2.886294 0.3186815E+03
27 1.954962 -0.037995 -3.457585 0.3189422E+03
28 -0.755572 4.592891 -2.803506 0.3193058E+03
29 1.472235 3.564870 -1.302529 0.3190043E+03
30 0.312155 -2.078740 3.594487 0.3188966E+03
31 2.384880 -2.346914 -2.169466 0.3189712E+03
32 -0.769814 4.078929 0.051204 0.3189606E+03
33 2.529003 -2.358342 2.076153 0.3190786E+03
34 0.932672 -4.622382 2.483052 0.3191738E+03
35 2.133407 -0.092452 3.519177 0.3191027E+03
36 0.099555 -1.964522 -3.525271 0.3189091E+03
37 1.440980 3.472720 1.430722 0.3189571E+03
38 0.676973 -4.580930 -2.505543 0.3191736E+03
39 4.603756 -0.633263 -2.527775 0.3191973E+03
40 -0.932764 4.310905 2.844854 0.3191851E+03
41 4.737639 -0.623879 2.551862 0.3193006E+03
42 3.064245 -0.581612 2.010786 0.1240651E+06
43 -0.596088 3.226054 -1.705465 0.1240649E+06
44 -0.109119 0.009787 0.060930 0.1943365E+04
45 -2.100773 0.756999 0.412639 0.4334617E+00
46 -1.905816 -0.034744 -1.900941 0.4421584E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.979021 1.200090 -2.172113 0.9613120E-02 0.3793973E-01 0.2555615E-02 0.7893922E+00 0.3623878E+00 0.7571178E-02 -0.5657422E-02 0.1913756E-02
49 -1.957686 1.283362 -0.828977 0.8095292E-02 0.3165075E-01 0.1652826E-02 0.7105860E+00 0.4377119E+00 0.6212233E-02 -0.4511778E-02 0.1700455E-02
51 -2.089790 1.236774 0.769133 0.3865202E-01 0.1121241E+00 0.5992100E-01 0.2715611E+01 0.3367625E-01 0.3137426E-01 -0.3471748E-01 -0.3343221E-02
53 -1.841911 0.962394 2.425773 0.6091160E-02 0.2409246E-01 0.8705585E-03 0.5810749E+00 0.1688879E+01 0.4598723E-02 -0.3174331E-02 0.1424391E-02
55 -2.011433 2.398869 -0.095458 0.7289464E-02 0.2881905E-01 0.1183778E-02 0.6552789E+00 0.2758677E+01 0.5590030E-02 -0.3975297E-02 0.1614733E-02
56 -1.198778 -3.098188 0.077007 0.6410124E-02 0.2543215E-01 0.1037064E-02 0.5993413E+00 0.1027575E+01 0.4873797E-02 -0.3389557E-02 0.1484240E-02
68 0.136753 -1.174139 3.587341 0.1375529E+00 0.5288049E+00 0.9776601E+00 0.4776397E+01 0.4256380E-01 0.1933751E+00 -0.2545489E+00 -0.6117386E-01
70 0.653883 -3.087741 -0.858503 0.1408525E+00 0.5805636E+00 0.1100019E+01 0.4525893E+01 0.6825142E-02 0.2062426E+00 -0.2673443E+00 -0.6110172E-01
71 0.702944 -3.112238 0.875552 0.1393277E+00 0.5773072E+00 0.1079493E+01 0.4469598E+01 0.5068870E-02 0.2037317E+00 -0.2631365E+00 -0.5940486E-01
73 0.229499 -2.421270 -2.722824 0.1307568E+00 0.5037915E+00 0.8768082E+00 0.4607545E+01 0.3531631E-01 0.1806837E+00 -0.2354195E+00 -0.5473579E-01
74 0.387676 -2.505805 2.777669 0.1355567E+00 0.5214426E+00 0.9481864E+00 0.4727245E+01 0.4142137E-01 0.1896149E+00 -0.2488691E+00 -0.5925424E-01
76 0.443255 -1.796517 -1.536348 0.5415757E-01 0.2069769E+00 0.1156811E+00 0.2581011E+01 0.1122451E-01 0.5675488E-01 -0.6176555E-01 -0.5010664E-02
77 0.455750 -1.843081 1.620272 0.5607962E-01 0.2145513E+00 0.1257435E+00 0.2638905E+01 0.1065817E-01 0.5934940E-01 -0.6506098E-01 -0.5711582E-02
79 1.083389 -0.126663 3.549084 0.7424263E-01 0.2959252E+00 0.2528570E+00 0.3053891E+01 0.1050949E-01 0.8697599E-01 -0.9997069E-01 -0.1299470E-01
81 1.069601 -0.032898 -3.469175 0.1612806E+00 0.6347432E+00 0.1400905E+01 0.5187827E+01 0.5330263E-01 0.2429963E+00 -0.3273067E+00 -0.8431047E-01
91 1.737443 -0.649175 -1.521767 0.3661034E-01 0.1341710E+00 0.4236279E-01 0.2073135E+01 0.6719370E-01 0.3395161E-01 -0.3436046E-01 -0.4088555E-03
93 2.764139 -1.519529 2.035024 0.1682327E+00 0.6391606E+00 0.1477572E+01 0.5527395E+01 0.4650585E-01 0.2537306E+00 -0.3476711E+00 -0.9394050E-01
94 2.654913 -1.534739 -1.990491 0.1705348E+00 0.6614178E+00 0.1558778E+01 0.5463768E+01 0.4798109E-01 0.2608127E+00 -0.3562709E+00 -0.9545824E-01
97 -0.243360 2.278751 2.350937 0.1343547E+00 0.5588258E+00 0.9991403E+00 0.4346018E+01 0.7399285E-02 0.1943321E+00 -0.2489577E+00 -0.5462565E-01
98 -0.247905 2.471428 -2.318340 0.1251715E+00 0.5130158E+00 0.8333993E+00 0.4207182E+01 0.6786963E-02 0.1754339E+00 -0.2226139E+00 -0.4717997E-01
99 0.534010 -3.837163 -2.199497 0.2225157E+00 0.8345369E+00 0.2691350E+01 0.6746866E+01 0.1851920E-01 0.3736940E+00 -0.5387538E+00 -0.1650598E+00
100 -0.568691 -2.989095 -1.647172 0.2251219E+00 0.8765137E+00 0.2838051E+01 0.6549640E+01 0.1328347E-01 0.3852877E+00 -0.5514470E+00 -0.1661593E+00
101 0.720883 -3.883866 2.204548 0.2221521E+00 0.8338821E+00 0.2684629E+01 0.6733785E+01 0.1967537E-01 0.3729463E+00 -0.5374221E+00 -0.1644758E+00
103 2.891476 0.372619 -1.525588 0.1429239E+00 0.5963932E+00 0.1138604E+01 0.4514278E+01 0.8090216E-02 0.2115774E+00 -0.2740565E+00 -0.6247911E-01
104 2.613419 1.885401 -0.673703 0.1313580E+00 0.5425051E+00 0.9414147E+00 0.4311583E+01 0.1526287E-01 0.1878782E+00 -0.2401301E+00 -0.5225191E-01
105 2.656294 1.863523 0.687544 0.1318797E+00 0.5586468E+00 0.9736895E+00 0.4214754E+01 0.1119021E-01 0.1912144E+00 -0.2427671E+00 -0.5155272E-01
107 -0.174162 2.396813 -0.804602 0.3399177E-01 0.1283499E+00 0.3827204E-01 0.1915023E+01 0.3308220E-01 0.3163303E-01 -0.3117858E-01 0.4544513E-03
108 -0.158759 2.276145 0.861484 0.6217881E-01 0.2401666E+00 0.1605734E+00 0.2800085E+01 0.1509652E-01 0.6804806E-01 -0.7605447E-01 -0.8006407E-02
111 0.486098 3.387125 -1.483123 0.8484078E-01 0.3406053E+00 0.3423267E+00 0.3314130E+01 0.1425387E-01 0.1038013E+00 -0.1224513E+00 -0.1864998E-01
113 0.484152 3.240683 1.545299 0.9978186E-01 0.3911891E+00 0.4813800E+00 0.3781340E+01 0.1922757E-01 0.1268323E+00 -0.1558674E+00 -0.2903504E-01
116 3.216215 3.123892 0.041138 0.2253112E+00 0.8421240E+00 0.2756987E+01 0.6826662E+01 0.3019902E-02 0.3798913E+00 -0.5492517E+00 -0.1693603E+00
117 -1.841147 -0.035713 -1.278525 0.3302045E-01 0.9933269E-01 0.4334934E-01 0.2357722E+01 0.5373242E-01 0.2631373E-01 -0.2779429E-01 -0.1480561E-02
118 -1.879122 -0.053955 -2.120918 0.3192512E+00 -0.1640260E+01 0.5708703E+01 -0.6265003E+01 0.1898313E-02 0.1547998E+00 -0.7196647E+00 -0.5648649E+00
119 -0.469973 -3.109135 1.752363 0.2260509E+00 0.8771530E+00 0.2857849E+01 0.6589944E+01 0.1090292E-01 0.3870417E+00 -0.5547952E+00 -0.1677535E+00
120 1.422236 -2.627658 -2.005562 0.8826227E-01 0.3531469E+00 0.3741222E+00 0.3414152E+01 0.1557517E-01 0.1090952E+00 -0.1299037E+00 -0.2080848E-01
121 -0.680792 3.955644 -2.290894 0.2141928E+00 0.7793588E+00 0.2417382E+01 0.6779805E+01 0.1352167E-01 0.3500557E+00 -0.5052716E+00 -0.1552160E+00
122 -0.679829 3.657156 -0.771432 0.1300551E+00 0.4910469E+00 0.8396448E+00 0.4684925E+01 0.4187029E-01 0.1776961E+00 -0.2326304E+00 -0.5493435E-01
123 1.434072 1.428133 -2.118788 0.5946868E-02 0.2414051E-01 0.7956980E-03 0.5572037E+00 0.5827473E+01 0.4583884E-02 -0.3132641E-02 0.1451243E-02
124 3.865542 -0.625208 -2.190375 0.2280606E+00 0.8322201E+00 0.2777242E+01 0.7048963E+01 0.3484961E-02 0.3831321E+00 -0.5582091E+00 -0.1750770E+00
125 0.192191 -0.439179 2.474246 0.5595057E-01 0.2133047E+00 0.1242186E+00 0.2644155E+01 0.9433631E-02 0.5905123E-01 -0.6477628E-01 -0.5725052E-02
126 -1.461475 2.857186 -1.666823 0.2116067E+00 0.8175416E+00 0.2454272E+01 0.6333626E+01 0.1845677E-01 0.3520070E+00 -0.4996287E+00 -0.1476216E+00
127 1.545602 -2.657507 1.975695 0.8106088E-01 0.3236390E+00 0.3091739E+00 0.3232743E+01 0.1434574E-01 0.9753323E-01 -0.1141567E+00 -0.1662349E-01
130 1.733797 -0.669716 1.713946 0.2465282E-01 0.9345972E-01 0.1700682E-01 0.1539689E+01 0.1027630E+00 0.2157241E-01 -0.1977988E-01 0.1792523E-02
131 1.893887 3.118541 -0.682104 0.1717420E+00 0.6722861E+00 0.1601198E+01 0.5439011E+01 0.4979687E-01 0.2644048E+00 -0.3607381E+00 -0.9633331E-01
132 1.877818 3.067919 0.773066 0.1614083E+00 0.6202019E+00 0.1376542E+01 0.5316466E+01 0.5255777E-01 0.2407537E+00 -0.3264570E+00 -0.8570327E-01
133 3.192373 -0.803105 -0.839105 0.1767637E+00 0.7259029E+00 0.1777443E+01 0.5285142E+01 0.3146873E-01 0.2808380E+00 -0.3802002E+00 -0.9936225E-01
134 3.217508 -0.784043 0.944944 0.9015047E-01 0.3743562E+00 0.4083321E+00 0.3336375E+01 0.3791921E-02 0.1144341E+00 -0.1352791E+00 -0.2084501E-01
136 -0.910363 -0.072157 -3.155660 0.1385321E+00 0.5299630E+00 0.9910439E+00 0.4822639E+01 0.9820787E-01 0.1948197E+00 -0.2571486E+00 -0.6232893E-01
137 -1.007701 -0.250118 3.481695 0.2264913E+00 0.8723293E+00 0.2854022E+01 0.6647912E+01 0.8764259E-02 0.3870202E+00 -0.5559582E+00 -0.1689379E+00
138 -0.797210 -0.015593 0.017631 0.1332061E+00 0.6489591E+00 0.1373957E+01 0.3689231E+01 0.7462901E-01 0.2079165E+00 -0.2535933E+00 -0.4567675E-01
140 1.297355 2.091109 0.049341 0.4983780E-01 0.1931971E+00 0.9605445E-01 0.2407376E+01 0.1297303E-01 0.5157861E-01 -0.5485794E-01 -0.3279328E-02
141 0.082134 -1.051031 -3.504313 0.1420343E+00 0.5554419E+00 0.1056899E+01 0.4796927E+01 0.5235834E-01 0.2035909E+00 -0.2683213E+00 -0.6473042E-01
142 -1.425909 2.562484 1.560880 0.2106461E+00 0.8150320E+00 0.2445525E+01 0.6305133E+01 0.3106549E-01 0.3499589E+00 -0.4961597E+00 -0.1462009E+00
143 0.289142 -0.350585 -2.359864 0.5027443E-01 0.1908366E+00 0.9508159E-01 0.2472845E+01 0.8012077E-02 0.5146898E-01 -0.5522881E-01 -0.3759835E-02
144 2.435352 -0.310015 -2.659987 0.1096706E+00 0.4344550E+00 0.6054288E+00 0.3985524E+01 0.1799148E-01 0.1445563E+00 -0.1804988E+00 -0.3594254E-01
145 2.556229 -0.322309 2.802285 0.1756028E+00 0.6692663E+00 0.1628956E+01 0.5669786E+01 0.5277015E-01 0.2696526E+00 -0.3719886E+00 -0.1023360E+00
146 0.056269 0.950379 -3.170973 0.1418673E+00 0.5919351E+00 0.1118498E+01 0.4492375E+01 0.1428740E-01 0.2094556E+00 -0.2709275E+00 -0.6147186E-01
147 0.037936 0.677534 0.066854 0.1381453E+00 0.7240581E+00 0.1596241E+01 0.3513446E+01 0.3698120E-02 0.2266738E+00 -0.2723331E+00 -0.4565930E-01
148 -0.004944 0.800290 3.248233 0.1428956E+00 0.5901216E+00 0.1134811E+01 0.4560751E+01 0.4514518E-02 0.2104952E+00 -0.2734600E+00 -0.6296478E-01
149 -0.010817 -0.002634 4.559784 0.2221150E+00 0.8333718E+00 0.2681399E+01 0.6736031E+01 0.1874245E-01 0.3727960E+00 -0.5372491E+00 -0.1644531E+00
150 0.154533 -0.283618 -0.496722 0.1389482E+00 0.7296669E+00 0.1629415E+01 0.3520275E+01 0.6535493E-02 0.2286373E+00 -0.2748579E+00 -0.4622060E-01
151 0.121211 -0.300070 0.624418 0.1390978E+00 0.7312076E+00 0.1622328E+01 0.3519164E+01 0.2118902E-01 0.2290862E+00 -0.2753706E+00 -0.4628434E-01
152 3.956753 -0.604592 2.299807 0.2151220E+00 0.7665058E+00 0.2394093E+01 0.6943406E+01 0.4226391E-02 0.3495077E+00 -0.5073889E+00 -0.1578812E+00
153 2.965685 0.355805 1.614209 0.1332135E+00 0.5556627E+00 0.9641298E+00 0.4309059E+01 0.1292238E-01 0.1923764E+00 -0.2458372E+00 -0.5346075E-01
154 -2.027761 0.573239 0.306956 0.3117330E+00 -0.1569904E+01 0.5337295E+01 -0.6290879E+01 0.4832260E-02 0.1498525E+00 -0.6921809E+00 -0.5423284E+00
155 -0.673778 3.562953 0.815599 0.1337504E+00 0.5214514E+00 0.9284937E+00 0.4622652E+01 0.4483700E-01 0.1873456E+00 -0.2443284E+00 -0.5698275E-01
156 -0.769753 3.711756 2.313854 0.2227210E+00 0.8498785E+00 0.2731858E+01 0.6635265E+01 0.1132786E-01 0.3766118E+00 -0.5407539E+00 -0.1641422E+00
157 -0.105633 0.114227 -4.444623 0.2315330E+00 0.8691966E+00 0.2932277E+01 0.6921231E+01 0.4241134E-02 0.3955290E+00 -0.5737589E+00 -0.1782299E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.940808 1.003606 -1.375770 0.6918469E-02 0.2602540E-01 0.6615948E-03 0.6651185E+00 -0.1758865E+01 0.5058816E-02 -0.3611281E-02 0.1447534E-02
50 -2.052048 1.780749 -0.219411 0.6216449E-02 0.2389776E-01 0.5230011E-03 0.6060287E+00 -0.1637934E+01 0.4586407E-02 -0.3198374E-02 0.1388033E-02
52 -1.775884 0.335363 1.748789 0.3840598E-02 0.1454917E-01 0.1860570E-03 0.4461075E+00 -0.1524880E+01 0.2695300E-02 -0.1753306E-02 0.9419938E-03
54 -1.695731 1.009892 2.456949 0.6068537E-02 0.2533984E-01 0.7584935E-03 0.5490551E+00 -0.3120197E+01 0.4803014E-02 -0.3271068E-02 0.1531946E-02
57 -0.961925 -3.096486 0.069222 0.6327601E-02 0.2722398E-01 0.8274669E-03 0.5479320E+00 -0.2395450E+01 0.5158867E-02 -0.3511739E-02 0.1647128E-02
59 -1.183717 1.338017 0.604080 0.1309460E-01 0.5399917E-01 0.2129766E-02 0.9283527E+00 -0.1346958E+01 0.1108862E-01 -0.8677454E-02 0.2411169E-02
60 1.482943 1.259398 2.174627 0.4974644E-02 0.2038552E-01 0.4788889E-03 0.4900362E+00 -0.3353172E+01 0.3813821E-02 -0.2531263E-02 0.1282558E-02
62 0.098163 0.881460 1.581575 0.9842870E-02 0.3946214E-01 0.1214489E-02 0.7894091E+00 -0.1422403E+01 0.7875014E-02 -0.5884493E-02 0.1990521E-02
64 -1.478419 1.346927 -2.372495 0.8027576E-02 0.3628671E-01 0.1041346E-02 0.6111853E+00 -0.1426413E+01 0.6971865E-02 -0.4872052E-02 0.2099813E-02
66 0.133592 0.978923 -1.501974 0.8052173E-02 0.3171151E-01 0.7788531E-03 0.7029397E+00 -0.1413806E+01 0.6214054E-02 -0.4500232E-02 0.1713822E-02
67 -1.376290 1.452627 -0.709269 0.6633946E-02 0.2617263E-01 0.5256508E-03 0.6166693E+00 -0.1376551E+01 0.5034600E-02 -0.3526041E-02 0.1508559E-02
69 2.140088 -2.087574 0.182341 0.4983486E-02 0.2013090E-01 0.4571929E-03 0.4977050E+00 -0.2641968E+01 0.3772619E-02 -0.2512513E-02 0.1260106E-02
72 0.295675 -1.318062 -2.381138 0.2840564E-01 0.1101909E+00 0.1686767E-01 0.1653770E+01 -0.4338713E+01 0.2595808E-01 -0.2436844E-01 0.1589641E-02
78 1.425517 0.605819 0.913338 0.7441467E-02 0.2844700E-01 0.6663765E-03 0.6870804E+00 -0.1483567E+01 0.5555557E-02 -0.3999365E-02 0.1556193E-02
80 1.456708 -0.463633 2.307632 0.2022003E-01 0.7393756E-01 0.7271663E-02 0.1398678E+01 -0.3693809E+01 0.1663188E-01 -0.1477937E-01 0.1852511E-02
82 1.450802 -0.415125 -2.214874 0.2412898E-01 0.8800119E-01 0.9527071E-02 0.1577695E+01 -0.2560327E+01 0.2045182E-01 -0.1890335E-01 0.1548474E-02
84 1.445371 1.361545 -2.159309 0.5944865E-02 0.2442551E-01 0.7454992E-03 0.5503928E+00 -0.6515456E+01 0.4631070E-02 -0.3155762E-02 0.1475308E-02
85 1.384422 0.699838 -0.796182 0.8187441E-02 0.3254850E-01 0.8130326E-03 0.7041455E+00 -0.1404662E+01 0.6379704E-02 -0.4622282E-02 0.1757422E-02
86 1.386806 -1.386931 -2.854179 0.1240949E-01 0.5784206E-01 0.1946468E-02 0.7924270E+00 -0.1142448E+01 0.1155016E-01 -0.8639806E-02 0.2910354E-02
88 1.653546 -1.267821 1.753122 0.2121399E-01 0.7777721E-01 0.7890285E-02 0.1440339E+01 -0.3293024E+01 0.1763060E-01 -0.1581690E-01 0.1813701E-02
89 1.547441 -1.446979 2.933579 0.1177105E-01 0.5377167E-01 0.1797957E-02 0.7805813E+00 -0.1201189E+01 0.1071083E-01 -0.7978736E-02 0.2732091E-02
90 3.006041 0.478421 -0.007564 0.1250384E-01 0.6160504E-01 0.2560855E-02 0.7534756E+00 -0.1272684E+01 0.1220159E-01 -0.9001912E-02 0.3199674E-02
92 1.704305 -0.680264 0.144258 0.5976229E-02 0.2201680E-01 0.3883054E-03 0.6159863E+00 -0.1446829E+01 0.4234552E-02 -0.2964904E-02 0.1269648E-02
95 0.639672 3.491471 0.041792 0.1242692E-01 0.5678074E-01 0.1916623E-02 0.8091292E+00 -0.1154447E+01 0.1137775E-01 -0.8560307E-02 0.2817439E-02
96 0.778904 2.548704 0.767634 0.2914610E-01 0.1145151E+00 0.1818326E-01 0.1661057E+01 -0.4301369E+01 0.2701152E-01 -0.2539426E-01 0.1617253E-02
102 0.342057 -1.406888 2.477144 0.3038812E-01 0.1219327E+00 0.2088844E-01 0.1672372E+01 -0.5109172E+01 0.2881864E-01 -0.2715412E-01 0.1664522E-02
109 -0.305331 2.792968 -0.247232 0.2473203E-01 0.9144690E-01 0.9868397E-02 0.1582014E+01 -0.2328889E+01 0.2126908E-01 -0.1967643E-01 0.1592645E-02
110 0.534438 2.641473 -0.776810 0.2238230E-01 0.8182872E-01 0.7391685E-02 0.1496977E+01 -0.2047308E+01 0.1874211E-01 -0.1702704E-01 0.1715071E-02
112 -1.912702 2.472473 -0.087732 0.7278632E-02 0.2954174E-01 0.1058658E-02 0.6376661E+00 -0.4135126E+01 0.5708530E-02 -0.4031626E-02 0.1676905E-02
115 1.385008 1.782925 -1.921588 0.5772579E-02 0.2415910E-01 0.5924592E-03 0.5298450E+00 -0.1942820E+01 0.4559875E-02 -0.3079974E-02 0.1479901E-02
129 1.410223 -1.554778 -1.704842 0.2578271E-01 0.1010173E+00 0.1448357E-01 0.1534965E+01 -0.5592327E+01 0.2329696E-01 -0.2133960E-01 0.1957358E-02
135 -0.942661 -0.202201 -1.498863 0.1157173E-01 0.4786668E-01 0.2017757E-02 0.8522694E+00 -0.1571613E+01 0.9677585E-02 -0.7388499E-02 0.2289086E-02
139 0.540465 -1.684258 0.055412 0.9349475E-02 0.3848957E-01 0.1127438E-02 0.7428745E+00 -0.1396800E+01 0.7606300E-02 -0.5590208E-02 0.2016093E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.325433 0.485570 1.752502 0.3644096E-02 0.1440150E-01 0.9861826E-04 0.4129098E+00 -0.6336642E+00 0.2648021E-02 -0.1695668E-02 0.9523532E-03
61 -1.000649 1.027078 -1.494589 0.4344584E-02 0.1708443E-01 0.1126485E-03 0.4665802E+00 -0.4313253E+00 0.3179541E-02 -0.2087974E-02 0.1091567E-02
63 1.393438 -1.313314 2.679682 0.1139476E-01 0.5072563E-01 0.1024252E-02 0.7838406E+00 -0.5953667E+00 0.1011097E-01 -0.7540537E-02 0.2570435E-02
65 1.059282 1.138791 -1.574725 0.4607889E-02 0.1904696E-01 0.1540352E-03 0.4616265E+00 -0.3431970E+00 0.3540851E-02 -0.2319962E-02 0.1220889E-02
75 1.812261 0.183446 0.086308 0.4268414E-02 0.1614158E-01 0.9881254E-04 0.4794883E+00 -0.3524535E+00 0.3012750E-02 -0.1990106E-02 0.1022644E-02
83 1.181038 1.038311 1.713165 0.4365868E-02 0.1810741E-01 0.1619432E-03 0.4438210E+00 -0.3199872E+00 0.3352754E-02 -0.2178655E-02 0.1174099E-02
87 1.652168 -1.548960 0.127816 0.3943670E-02 0.1622053E-01 0.1139399E-03 0.4181985E+00 -0.3436489E+00 0.2986063E-02 -0.1916994E-02 0.1069069E-02
106 -1.590308 1.807450 -0.221659 0.5704668E-02 0.2309178E-01 0.2427149E-03 0.5435085E+00 -0.1855526E+00 0.4371571E-02 -0.2970196E-02 0.1401374E-02
114 0.578345 3.279337 0.023571 0.1229844E-01 0.5530898E-01 0.1346045E-02 0.8163958E+00 -0.7434908E+00 0.1109958E-01 -0.8371917E-02 0.2727664E-02
128 1.294202 -1.305016 -2.664413 0.1227041E-01 0.5610093E-01 0.1340079E-02 0.8018169E+00 -0.7587794E+00 0.1122443E-01 -0.8423633E-02 0.2800799E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 76 1 13 2.345662 2.346299 27
2 70 1 24 1.937975 1.938321 23
3 100 1 26 1.767050 1.767093 22
4 120 1 33 2.139712 2.140113 25
5 73 1 39 1.980036 1.980539 25
6 99 1 41 1.771983 1.771998 22
7 157 2 5 1.756079 1.756089 21
8 108 3 15 2.290713 2.291282 29
9 142 3 23 1.793463 1.793579 22
10 97 3 25 1.956353 1.956670 23
11 155 3 34 1.970478 1.970903 23
12 113 3 40 2.091620 2.092047 25
13 156 3 43 1.771092 1.771102 23
14 130 4 16 2.677671 2.678119 29
15 134 4 22 2.094829 2.095405 25
16 153 4 27 1.937140 1.937793 23
17 93 4 35 1.856752 1.857332 24
18 145 4 38 1.838744 1.839120 22
19 152 4 44 1.759204 1.759241 21
20 143 5 13 2.380610 2.381496 27
21 146 5 18 1.935442 1.935925 23
22 136 5 28 1.961692 1.963054 24
23 81 5 29 1.895660 1.896156 25
24 141 5 39 1.947105 1.947590 23
25 116 6 8 1.766993 1.767006 22
26 140 6 15 2.378459 2.379194 27
27 104 6 20 1.967083 1.967501 23
28 105 6 27 1.963845 1.964291 23
29 131 6 31 1.872688 1.873016 22
30 132 6 40 1.898589 1.898948 23
31 149 7 9 1.772783 1.772795 23
32 125 7 16 2.332069 2.332750 27
33 137 7 19 1.764622 1.764645 23
34 148 7 25 1.932466 1.932819 23
35 68 7 32 1.960517 1.961032 26
36 79 7 38 2.206956 2.207399 27
37 77 10 16 2.329643 2.330368 27
38 119 10 17 1.765295 1.765326 23
39 71 10 24 1.941786 1.942150 23
40 74 10 32 1.966273 1.966776 25
41 127 10 35 2.172552 2.173055 26
42 101 10 37 1.772682 1.772696 22
43 91 11 13 2.518852 2.519305 29
44 103 11 20 1.934252 1.934675 23
45 133 11 22 1.851569 1.851985 22
46 144 11 29 2.048683 2.049095 25
47 94 11 33 1.876311 1.876747 23
48 124 11 42 1.762840 1.762853 25
49 107 12 15 2.531292 2.531952 29
50 98 12 18 1.961959 1.962417 23
51 126 12 21 1.764847 1.765001 23
52 121 12 30 1.760504 1.760550 23
53 111 12 31 2.134272 2.134974 25
54 122 12 34 1.960475 1.961145 27
55 150 13 36 1.653498 1.653519 22
56 49 14 21 3.082982 3.089380 33
57 138 14 36 1.678944 1.679131 24
58 154 14 45 1.004496 1.004587 17
59 117 14 46 1.845648 1.850209 25
60 147 15 36 1.656040 1.656064 21
61 151 16 36 1.652832 1.652863 21
62 56 17 26 3.133036 3.145823 33
63 123 18 20 3.216182 3.224417 35
64 53 19 23 3.177811 3.195755 35
65 55 21 23 3.117544 3.144840 33
66 47 21 28 2.970191 2.984603 33
67 51 23 45 1.771367 1.777984 25
68 118 28 46 0.995650 0.995721 18

Timing

Factor
Cpu 45040.68
System 1863.63
Elapsed 48004.60


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