GENERAL INFO

Title: /SiMo Si01Mo09O31-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114627
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo9O31Si
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: -2
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.02
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -263.1319 eV
Kinetic Energy 320.6422 eV
Coulomb (Steric+OrbInt) Energy -139.4380 eV
XC Energy -259.9127 eV
Solvation -5.8418 eV
Total Bonding Energy -347.6823 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079445
Orthogonalized Fragments: 0.00041813237470
SCF: 0.00016483817715

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
-5.65865636 5.37049414 6.48243507 10.14320283

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.58633705 -20.57335636 -12.43076283 -5.03679789 14.59675606 26.62313494

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.412338 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.599 39.606 194.729 281.934
Internal Energy (kcal.mol-1): 0.889 0.889 109.276 111.054
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 175.161 181.123
G (kJ.mol-1 // kcal.mol-1) -33430.8 // -7990.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.571269 -2.711192 2.112127
Mo -0.650217 3.630768 -0.645591
Mo 3.456083 0.638758 0.371077
Mo -2.403835 -1.322986 0.850256
Mo 1.099889 1.227237 -2.378635
Mo 2.194731 3.464067 1.848778
Mo 2.071177 0.465909 3.486733
Mo 1.238208 -2.334899 -1.185089
Mo -2.306766 1.053280 -2.108223
O -2.381207 -2.780093 -0.106804
O 1.809311 1.524277 -3.918723
O 2.683796 5.031598 2.359178
O 0.188066 -1.165971 0.298049
O -1.411115 0.262152 1.600991
O -0.344971 1.314172 -0.630409
O 1.294063 1.092031 1.431349
O 0.236525 0.703155 4.038247
O -2.750861 -0.156296 -0.757500
O 2.667721 -3.082724 -1.831434
O 1.257326 -0.636363 -2.197177
O 5.107268 0.683420 -0.124141
O 2.930067 -0.986097 -0.040656
O -1.766686 3.192251 0.881384
O 1.621396 -1.369809 2.882726
O 0.853415 3.836373 0.564732
O -1.053133 5.264320 -0.964349
O 2.525081 1.481690 -1.176039
O -3.908571 -1.316738 1.697630
O -0.055966 -3.108937 -2.020973
O -3.625808 0.904237 -3.209620
O -0.815031 0.793083 -3.147121
O 2.202101 2.483881 3.443934
O 1.236206 -3.439666 0.531787
O -2.270434 2.843446 -1.711007
O 3.612280 0.416274 2.304967
O 2.825907 0.176624 4.995200
O 3.582054 2.799328 0.956891
O -1.214499 -2.377438 2.263034
O 0.416106 3.124773 -2.135631
O 0.789848 -4.027816 3.203359
Si -0.035233 0.428875 0.724214
H -2.228894 4.000001 1.196746
H 0.133445 0.578982 5.007193

Total CPs

Type CP Number
3,-3 43
3,-1 61
3,+1 23
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.571269 -2.711192 2.112127 0.1240651E+06
2 -0.650217 3.630768 -0.645591 0.1240648E+06
3 3.456083 0.638758 0.371077 0.1240647E+06
4 -2.403835 -1.322986 0.850256 0.1240642E+06
5 1.099889 1.227237 -2.378635 0.1240646E+06
6 2.194731 3.464067 1.848778 0.1240651E+06
7 2.071177 0.465909 3.486733 0.1240647E+06
8 1.238208 -2.334899 -1.185089 0.1240646E+06
9 -2.306766 1.053280 -2.108223 0.1240651E+06
10 -2.381207 -2.780093 -0.106804 0.3194795E+03
11 1.809311 1.524277 -3.918723 0.3195534E+03
12 2.683796 5.031598 2.359178 0.3195278E+03
13 0.188066 -1.165971 0.298049 0.3187266E+03
14 -1.411115 0.262152 1.600991 0.3189158E+03
15 -0.344971 1.314172 -0.630409 0.3186914E+03
16 1.294063 1.092031 1.431349 0.3187046E+03
17 0.236525 0.703155 4.038247 0.3189071E+03
18 -2.750861 -0.156296 -0.757500 0.3189595E+03
19 2.667721 -3.082724 -1.831434 0.3194762E+03
20 1.257326 -0.636363 -2.197177 0.3190189E+03
21 5.107268 0.683420 -0.124141 0.3195183E+03
22 2.930067 -0.986097 -0.040656 0.3193718E+03
23 -1.766686 3.192251 0.881384 0.3189095E+03
24 1.621396 -1.369809 2.882726 0.3189630E+03
25 0.853415 3.836373 0.564732 0.3189459E+03
26 -1.053133 5.264320 -0.964349 0.3195775E+03
27 2.525081 1.481690 -1.176039 0.3190324E+03
28 -3.908571 -1.316738 1.697630 0.3194899E+03
29 -0.055966 -3.108937 -2.020973 0.3195276E+03
30 -3.625808 0.904237 -3.209620 0.3194999E+03
31 -0.815031 0.793083 -3.147121 0.3191640E+03
32 2.202101 2.483881 3.443934 0.3191161E+03
33 1.236206 -3.439666 0.531787 0.3191150E+03
34 -2.270434 2.843446 -1.711007 0.3191616E+03
35 3.612280 0.416274 2.304967 0.3191432E+03
36 2.825907 0.176624 4.995200 0.3195972E+03
37 3.582054 2.799328 0.956891 0.3192980E+03
38 -1.214499 -2.377438 2.263034 0.3191546E+03
39 0.416106 3.124773 -2.135631 0.3191697E+03
40 0.789848 -4.027816 3.203359 0.3195194E+03
41 -0.035233 0.428875 0.724214 0.1943355E+04
42 -2.228894 4.000001 1.196746 0.4588363E+00
43 0.133445 0.578982 5.007193 0.4576919E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -3.209200 -1.321201 1.304159 0.2339146E+00 0.8296956E+00 0.2868823E+01 0.7375474E+01 0.1998555E-01 0.3932575E+00 -0.5790912E+00 -0.1858336E+00
45 -3.012055 0.973333 -2.696860 0.2346436E+00 0.8521545E+00 0.2926163E+01 0.7218427E+01 0.4441069E-02 0.3983264E+00 -0.5836142E+00 -0.1852878E+00
46 -2.529294 0.414176 -1.387072 0.1573258E+00 0.6506242E+00 0.1362943E+01 0.4856047E+01 0.4014278E-01 0.2400816E+00 -0.3175072E+00 -0.7742556E-01
47 -1.171936 -2.887149 -1.019336 0.7280460E-02 0.2884629E-01 0.1608600E-02 0.6533130E+00 0.1564859E+00 0.5592950E-02 -0.3974328E-02 0.1618622E-02
49 -1.507011 0.917011 -2.648272 0.1767380E+00 0.6545299E+00 0.1623273E+01 0.5860035E+01 0.5200169E-01 0.2689037E+00 -0.3741748E+00 -0.1052712E+00
53 -1.301303 1.174724 -1.339354 0.3894912E-01 0.1558489E+00 0.5559180E-01 0.1978816E+01 0.2513382E-01 0.3882467E-01 -0.3868710E-01 0.1375644E-03
55 -1.519734 1.750147 1.179206 0.7340980E-02 0.3077095E-01 0.1588256E-02 0.6209582E+00 0.6818698E+00 0.5924636E-02 -0.4156535E-02 0.1768101E-02
56 -0.377802 -2.526985 2.176223 0.1815891E+00 0.6797871E+00 0.1727269E+01 0.5902777E+01 0.7081626E-01 0.2804908E+00 -0.3910349E+00 -0.1105441E+00
59 0.375649 -1.898972 1.191640 0.4512023E-01 0.1766838E+00 0.7647012E-01 0.2230328E+01 0.4704166E-01 0.4586658E-01 -0.4756221E-01 -0.1695634E-02
60 -1.078180 -1.129014 0.606635 0.2790810E-01 0.1022069E+00 0.1829297E-01 0.1731212E+01 0.1793700E+01 0.2440705E-01 -0.2326238E-01 0.1144668E-02
65 2.222706 -1.084981 1.402457 0.5856116E-02 0.2329718E-01 0.7679244E-03 0.5627636E+00 0.1781278E+01 0.4429146E-02 -0.3033998E-02 0.1395148E-02
66 1.111245 0.588638 3.795605 0.1418914E+00 0.5415563E+00 0.1042679E+01 0.4911675E+01 0.1572183E+00 0.2010906E+00 -0.2667921E+00 -0.6570150E-01
67 1.173641 0.241166 -2.266738 0.1526821E+00 0.6519013E+00 0.1330403E+01 0.4610465E+01 0.1589427E-01 0.2338822E+00 -0.3047891E+00 -0.7090689E-01
70 0.514556 0.702232 1.018941 0.1409490E+00 0.7577251E+00 0.1715254E+01 0.3471668E+01 0.2031948E-01 0.2358946E+00 -0.2823579E+00 -0.4646334E-01
71 1.475802 1.388797 -3.203638 0.2370006E+00 0.8823691E+00 0.3059763E+01 0.7088353E+01 0.5421069E-02 0.4076675E+00 -0.5947428E+00 -0.1870752E+00
72 0.362597 1.260960 -1.462936 0.6301109E-01 0.2455767E+00 0.1679502E+00 0.2799761E+01 0.1505081E-01 0.6957762E-01 -0.7776107E-01 -0.8183446E-02
76 3.493421 1.762605 0.687383 0.6376382E-01 0.2597491E+00 0.1852123E+00 0.2699912E+01 0.2657479E-01 0.7251235E-01 -0.8008741E-01 -0.7575062E-02
77 3.165768 -0.224519 0.149234 0.2133576E+00 0.8382709E+00 0.2541504E+01 0.6262421E+01 0.1951450E-01 0.3584454E+00 -0.5073230E+00 -0.1488776E+00
78 2.869703 0.442675 2.843234 0.1354604E+00 0.5390525E+00 0.9646559E+00 0.4567400E+01 0.6860140E-01 0.1924283E+00 -0.2500934E+00 -0.5766515E-01
80 -2.275474 2.001638 -1.889868 0.1774222E+00 0.6599439E+00 0.1641889E+01 0.5849508E+01 0.5854048E-01 0.2708384E+00 -0.3766909E+00 -0.1058525E+00
81 -2.569043 -0.704385 0.008945 0.1075709E+00 0.4457800E+00 0.6067860E+00 0.3761120E+01 0.1544664E-01 0.1441563E+00 -0.1768676E+00 -0.3271133E-01
82 -1.485950 3.195022 -1.198624 0.9330790E-01 0.3553757E+00 0.4066226E+00 0.3722112E+01 0.4394337E-02 0.1143438E+00 -0.1398437E+00 -0.2549987E-01
83 -0.087547 3.339347 -1.427007 0.1519187E+00 0.5767091E+00 0.1191462E+01 0.5168229E+01 0.6642668E-01 0.2203084E+00 -0.2964394E+00 -0.7613109E-01
85 0.068560 -0.226124 0.542493 0.1338103E+00 0.6984477E+00 0.1472027E+01 0.3453784E+01 0.1683568E-01 0.2169199E+00 -0.2592279E+00 -0.4230801E-01
88 1.479935 3.650057 1.172423 0.1460448E+00 0.6180496E+00 0.1199794E+01 0.4515784E+01 0.1788734E-01 0.2192990E+00 -0.2840857E+00 -0.6478664E-01
89 2.931030 3.102954 1.373158 0.2050050E+00 0.7409129E+00 0.2204268E+01 0.6629085E+01 0.4299613E-01 0.3281344E+00 -0.4710406E+00 -0.1429062E+00
90 1.822118 -0.494453 3.161543 0.1168175E+00 0.4893302E+00 0.7368695E+00 0.3931191E+01 0.2248677E-01 0.1617071E+00 -0.2010817E+00 -0.3937459E-01
91 -0.527637 0.458917 2.808213 0.8120922E-02 0.3432535E-01 0.2114887E-02 0.6586789E+00 0.2928241E+00 0.6662949E-02 -0.4744561E-02 0.1918388E-02
92 1.650257 0.774606 2.423297 0.6052897E-01 0.2395972E+00 0.1577382E+00 0.2683717E+01 0.1723062E-01 0.6672501E-01 -0.7355071E-01 -0.6825700E-02
93 1.846849 1.346027 -1.730338 0.1527762E+00 0.6297845E+00 0.1288238E+01 0.4777279E+01 0.2641292E-01 0.2303248E+00 -0.3032034E+00 -0.7287863E-01
95 2.137057 1.523374 3.438960 0.1111394E+00 0.4200225E+00 0.5978738E+00 0.4214900E+01 0.1901137E-01 0.1437684E+00 -0.1825313E+00 -0.3876282E-01
98 -1.763946 -1.862016 1.574775 0.8449982E-01 0.3268929E+00 0.3329165E+00 0.3430051E+01 0.9263206E-02 0.1012013E+00 -0.1206794E+00 -0.1947807E-01
99 -0.603366 0.359598 1.088557 0.1449866E+00 0.7742052E+00 0.1797923E+01 0.3561533E+01 0.2325209E-01 0.2439241E+00 -0.2942969E+00 -0.5037279E-01
101 0.141488 3.725742 -0.003739 0.1296726E+00 0.5510971E+00 0.9404199E+00 0.4153990E+01 0.2538797E-01 0.1872350E+00 -0.2366957E+00 -0.4946073E-01
102 0.728243 2.213655 -2.236289 0.1096918E+00 0.4206723E+00 0.5877468E+00 0.4117427E+01 0.3729392E-01 0.1422824E+00 -0.1793966E+00 -0.3711428E-01
104 2.005621 -2.733092 -1.526137 0.2272110E+00 0.8500808E+00 0.2801697E+01 0.6858071E+01 0.3520767E-01 0.3845932E+00 -0.5566663E+00 -0.1720730E+00
106 2.110914 -1.624355 -0.587834 0.3768302E-01 0.1565602E+00 0.5790561E-01 0.1864266E+01 0.5440610E-01 0.3825462E-01 -0.3736918E-01 0.8854406E-03
107 2.475449 0.312568 4.293381 0.2423537E+00 0.9259055E+00 0.3298769E+01 0.7011259E+01 0.1223592E-02 0.4248077E+00 -0.6181391E+00 -0.1933313E+00
108 2.952647 1.076860 -0.435409 0.1161548E+00 0.4704204E+00 0.7028225E+00 0.4050629E+01 0.1358410E-01 0.1577992E+00 -0.1979933E+00 -0.4019407E-01
109 2.335957 0.868842 0.902372 0.4177107E-01 0.1574503E+00 0.6168349E-01 0.2200877E+01 0.3474648E-01 0.4068041E-01 -0.4199825E-01 -0.1317842E-02
111 4.339905 0.664080 0.106804 0.2354637E+00 0.8539093E+00 0.2950206E+01 0.7245605E+01 0.1122955E-01 0.4001136E+00 -0.5867499E+00 -0.1866363E+00
112 -1.245210 3.415718 0.156384 0.1390745E+00 0.5121058E+00 0.9649208E+00 0.5023420E+01 0.1375954E+00 0.1925394E+00 -0.2570523E+00 -0.6451294E-01
113 -0.867565 4.503889 -0.817598 0.2419955E+00 0.9026535E+00 0.3221440E+01 0.7174157E+01 0.3278847E-02 0.4202663E+00 -0.6148693E+00 -0.1946030E+00
114 -0.162707 0.794627 0.163773 0.1399293E+00 0.7567042E+00 0.1720897E+01 0.3434538E+01 0.2714779E-02 0.2344061E+00 -0.2796361E+00 -0.4523004E-01
115 0.089421 1.007310 -2.755439 0.8976040E-01 0.3450152E+00 0.3761242E+00 0.3594040E+01 0.1369629E-01 0.1091691E+00 -0.1320845E+00 -0.2291533E-01
116 1.118759 -1.992807 2.516933 0.1557753E+00 0.6427303E+00 0.1342798E+01 0.4835208E+01 0.1786556E-01 0.2366107E+00 -0.3125388E+00 -0.7592810E-01
117 3.520762 0.530319 1.391258 0.1328875E+00 0.4958349E+00 0.8804976E+00 0.4809312E+01 0.3059277E-01 0.1819985E+00 -0.2400383E+00 -0.5803978E-01
118 -0.489970 2.433194 -0.616331 0.5316381E-01 0.2117838E+00 0.1166899E+00 0.2445760E+01 0.1001237E-01 0.5687948E-01 -0.6081301E-01 -0.3933533E-02
119 1.228899 -2.892256 -0.274094 0.1056885E+00 0.4013085E+00 0.5418104E+00 0.4056774E+01 0.3609763E-01 0.1347188E+00 -0.1691105E+00 -0.3439170E-01
120 1.242953 -1.433731 -1.702675 0.1192229E+00 0.4945137E+00 0.7695914E+00 0.4024400E+01 0.1020812E-01 0.1653406E+00 -0.2070529E+00 -0.4171223E-01
121 -2.383727 -2.102306 0.338116 0.2246272E+00 0.8364502E+00 0.2715105E+01 0.6838229E+01 0.4040971E-01 0.3777350E+00 -0.5463574E+00 -0.1686224E+00
122 -1.859687 -0.495716 1.227443 0.1149609E+00 0.4504074E+00 0.6418123E+00 0.4158382E+01 0.3085789E-01 0.1531082E+00 -0.1936145E+00 -0.4050631E-01
123 0.687729 -3.415897 2.694654 0.2349942E+00 0.8686549E+00 0.2978570E+01 0.7098958E+01 0.3946903E-02 0.4017152E+00 -0.5862666E+00 -0.1845514E+00
124 0.704122 -1.705427 -0.417768 0.7914960E-01 0.3170152E+00 0.2951446E+00 0.3171618E+01 0.4055311E-01 0.9472968E-01 -0.1102055E+00 -0.1547587E-01
125 0.545883 -2.749130 -1.632813 0.2352895E+00 0.8536457E+00 0.2953207E+01 0.7238910E+01 0.1653010E-01 0.3997519E+00 -0.5860925E+00 -0.1863405E+00
126 0.916805 -3.083598 1.265816 0.1661201E+00 0.6054685E+00 0.1400148E+01 0.5713366E+01 0.5973818E-01 0.2450474E+00 -0.3387276E+00 -0.9368025E-01
127 1.717384 2.248974 1.637156 0.3088046E-01 0.1193563E+00 0.3080773E-01 0.1754853E+01 0.1069266E+00 0.2861992E-01 -0.2740076E-01 0.1219160E-02
128 2.193163 2.929902 2.684087 0.1606840E+00 0.6129762E+00 0.1349931E+01 0.5338967E+01 0.5143525E-01 0.2385235E+00 -0.3238030E+00 -0.8527947E-01
129 2.456092 4.303116 2.122254 0.2381023E+00 0.8523788E+00 0.2995199E+01 0.7394690E+01 0.1452065E-02 0.4046913E+00 -0.5962880E+00 -0.1915966E+00
130 -2.121975 3.819826 1.121821 0.3324567E+00 -0.1718284E+01 0.6147131E+01 -0.6398480E+01 0.2401768E-02 0.1717196E+00 -0.7730100E+00 -0.6012905E+00
131 0.161232 0.606033 4.789161 0.3324182E+00 -0.1736792E+01 0.6216238E+01 -0.6329073E+01 0.3291127E-02 0.1685465E+00 -0.7712908E+00 -0.6027444E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -0.800653 -2.394476 -0.591437 0.5179476E-02 0.2022846E-01 0.3151422E-03 0.5281940E+00 -0.1407951E+01 0.3816599E-02 -0.2576084E-02 0.1240515E-02
50 -0.653744 1.071621 -1.857841 0.2713036E-01 0.1065067E+00 0.1628393E-01 0.1584876E+01 -0.6746715E+01 0.2478445E-01 -0.2294222E-01 0.1842227E-02
51 -1.464970 0.301917 -0.125956 0.1230127E-01 0.4983228E-01 0.2030854E-02 0.9064678E+00 -0.1471400E+01 0.1018752E-01 -0.7916970E-02 0.2270550E-02
52 -1.271295 1.758856 0.909395 0.7038567E-02 0.3035573E-01 0.9713584E-03 0.5868309E+00 -0.2049404E+01 0.5801524E-02 -0.4014117E-02 0.1787407E-02
57 1.598083 -0.289677 0.453060 0.9506630E-02 0.3687479E-01 0.1085090E-02 0.7972501E+00 -0.1448227E+01 0.7370733E-02 -0.5522768E-02 0.1847965E-02
58 -0.875323 -1.595382 1.088938 0.2036394E-01 0.7411398E-01 0.5409485E-02 0.1411939E+01 -0.1777139E+01 0.1671251E-01 -0.1489653E-01 0.1815982E-02
61 0.513315 -0.100062 -0.911967 0.1001009E-01 0.4017177E-01 0.1218101E-02 0.7975457E+00 -0.1388448E+01 0.8030245E-02 -0.6017549E-02 0.2012696E-02
62 -1.271817 2.091863 -1.159660 0.2459160E-01 0.9228132E-01 0.1176090E-01 0.1552902E+01 -0.4246304E+01 0.2135121E-01 -0.1963210E-01 0.1719116E-02
63 0.676243 -2.270416 0.619411 0.3129028E-01 0.1278145E+00 0.2196238E-01 0.1675130E+01 -0.3826998E+01 0.3022351E-01 -0.2849338E-01 0.1730128E-02
64 0.944167 -0.567883 1.723297 0.9836357E-02 0.3729253E-01 0.1173910E-02 0.8344145E+00 -0.1515565E+01 0.7511980E-02 -0.5700829E-02 0.1811151E-02
68 1.302888 1.152397 -0.228378 0.9772827E-02 0.3784083E-01 0.1119091E-02 0.8134912E+00 -0.1423645E+01 0.7589438E-02 -0.5718668E-02 0.1870770E-02
69 -0.053269 0.540229 2.548361 0.7073540E-02 0.3062211E-01 0.8730240E-03 0.5865514E+00 -0.1672021E+01 0.5852078E-02 -0.4048629E-02 0.1803449E-02
73 1.471276 2.571115 -0.411332 0.4576148E-02 0.1862718E-01 0.3604513E-03 0.4666231E+00 -0.2158456E+01 0.3466691E-02 -0.2276587E-02 0.1190103E-02
74 2.184571 -0.102759 -1.083383 0.1000058E-01 0.4703747E-01 0.1588886E-02 0.6800554E+00 -0.1338484E+01 0.9172414E-02 -0.6585462E-02 0.2586952E-02
75 2.311790 -0.883315 1.487188 0.5810874E-02 0.2398259E-01 0.6365083E-03 0.5396592E+00 -0.2659111E+01 0.4536365E-02 -0.3077084E-02 0.1459281E-02
79 0.548715 2.254051 0.492000 0.8121141E-02 0.3304030E-01 0.8315124E-03 0.6843279E+00 -0.1397569E+01 0.6448817E-02 -0.4637558E-02 0.1811258E-02
84 0.122676 2.129877 -1.423740 0.3329478E-01 0.1392154E+00 0.2834255E-01 0.1705635E+01 -0.8711888E+01 0.3309634E-01 -0.3138884E-01 0.1707505E-02
86 2.908644 1.785241 2.087339 0.1162823E-01 0.4781709E-01 0.1380993E-02 0.8601076E+00 -0.1134668E+01 0.9683174E-02 -0.7412077E-02 0.2271097E-02
96 2.471437 1.836538 1.149581 0.1817184E-01 0.6100363E-01 0.4388736E-02 0.1418804E+01 -0.2343297E+01 0.1377361E-01 -0.1229632E-01 0.1477293E-02
97 1.780685 2.023169 2.206541 0.2514895E-01 0.9686267E-01 0.1159673E-01 0.1535760E+01 -0.2698315E+01 0.2234202E-01 -0.2046837E-01 0.1873649E-02
100 -1.067806 -0.980942 0.674086 0.2776830E-01 0.1003669E+00 0.1322845E-01 0.1748255E+01 -0.3292666E+01 0.2403895E-01 -0.2298616E-01 0.1052788E-02
105 1.883518 -1.281104 1.190958 0.5576756E-02 0.2172383E-01 0.4121456E-03 0.5563049E+00 -0.1467171E+01 0.4124182E-02 -0.2817408E-02 0.1306774E-02
110 2.521884 0.744016 1.602469 0.2842097E-01 0.1091610E+00 0.1508584E-01 0.1670875E+01 -0.2788693E+01 0.2579326E-01 -0.2429627E-01 0.1496984E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.438288 0.087406 -0.458149 0.5325472E-02 0.2046686E-01 0.1498874E-03 0.5467961E+00 -0.1998381E+00 0.3877443E-02 -0.2638171E-02 0.1239272E-02
87 1.804762 -0.777081 1.260579 0.5202004E-02 0.2137785E-01 0.2263519E-03 0.5034237E+00 -0.3000972E+00 0.4011397E-02 -0.2678331E-02 0.1333066E-02
94 2.798644 1.743493 2.017860 0.1159970E-01 0.4711064E-01 0.1081679E-02 0.8694381E+00 -0.8183804E+00 0.9558432E-02 -0.7339202E-02 0.2219229E-02
103 1.329224 2.280875 -0.151016 0.4372059E-02 0.1790725E-01 0.1796295E-03 0.4498430E+00 -0.1773394E+00 0.3320186E-02 -0.2163558E-02 0.1156627E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 59 1 13 2.413593 2.414279 28
2 116 1 24 1.869732 1.869989 25
3 126 1 33 1.862872 1.863337 25
4 56 1 39 1.822946 1.823438 25
5 123 1 41 1.723967 1.723985 21
6 121 2 5 1.743455 1.743702 22
7 47 2 29 3.029675 3.037097 33
8 118 3 15 2.336670 2.337431 27
9 112 3 23 1.941765 1.942464 23
10 101 3 25 1.941151 1.941455 25
11 113 3 26 1.712437 1.712466 23
12 82 3 34 2.092867 2.093775 25
13 83 3 40 1.900867 1.901758 23
14 109 4 16 2.450299 2.450820 27
15 111 4 21 1.724427 1.724450 23
16 77 4 22 1.756807 1.756989 22
17 108 4 27 1.992704 1.993260 24
18 117 4 35 1.952902 1.953465 25
19 76 4 38 2.242122 2.243347 26
20 60 5 13 2.654719 2.667523 29
21 122 5 14 2.015380 2.016714 25
22 81 5 18 2.016549 2.017037 24
23 44 5 28 1.726937 1.726990 21
24 98 5 39 2.126576 2.127405 25
25 71 6 8 1.721449 1.721528 22
26 72 6 15 2.269685 2.270381 27
27 67 6 20 1.879020 1.879546 23
28 93 6 27 1.882061 1.882685 28
29 115 6 31 2.108549 2.109553 25
30 102 6 40 2.031564 2.032177 24
31 129 7 9 1.719548 1.719567 20
32 127 7 16 2.571382 2.571954 29
33 88 7 25 1.893809 1.894109 23
34 128 7 32 1.872256 1.872825 26
35 89 7 38 1.778203 1.778405 22
36 92 10 16 2.284850 2.285648 30
37 66 10 17 1.930389 1.931137 25
38 90 10 24 1.984184 1.984584 23
39 95 10 32 2.022668 2.023494 24
40 78 10 35 1.942687 1.943570 23
41 107 10 37 1.711366 1.711381 25
42 124 11 13 2.160761 2.161887 25
43 104 11 19 1.737962 1.738069 25
44 120 11 20 1.977299 1.977846 24
45 106 11 22 2.447729 2.448215 28
46 125 11 29 1.724159 1.724197 22
47 119 11 33 2.041612 2.042492 25
48 53 12 15 2.469947 2.470344 30
49 46 12 18 1.866748 1.867066 27
50 45 12 30 1.724866 1.724887 21
51 49 12 31 1.836379 1.836731 26
52 80 12 34 1.834065 1.834443 22
53 85 13 36 1.665837 1.666170 21
54 91 14 17 2.974797 2.980222 33
55 55 14 23 3.038049 3.047963 33
56 99 14 36 1.639995 1.640013 23
57 114 15 36 1.647632 1.647640 21
58 70 16 36 1.645249 1.645285 21
59 131 17 43 0.982293 0.982552 19
60 65 22 24 3.225835 3.238427 35
61 130 23 42 0.982624 0.982891 19

Timing

Factor
Cpu 23368.20
System 339.04
Elapsed 24149.42


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