GENERAL INFO

Title: /AsTaW As01Ta01W08O31-1H-iso-18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114795
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO31TaW8
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: -3
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 0.55
System 0.03
Elapsed 1.08

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.07
Elapsed 2.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.05
Elapsed 2.59

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -310.0183 eV
Kinetic Energy 324.6018 eV
Coulomb (Steric+OrbInt) Energy -53.2751 eV
XC Energy -307.7458 eV
Solvation -11.4954 eV
Total Bonding Energy -357.9328 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050764
Orthogonalized Fragments: 0.00039201868967
SCF: 0.00031145083896

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
-6.49321780 -10.66998383 -4.57678083 13.30253191

Quadrupole moment

XX YY ZZ XY XZ YZ
6.22544521 31.02088986 8.15565757 -11.38731376 18.26041777 5.16186856

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.118710 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.965 40.857 190.382 280.204
Internal Energy (kcal.mol-1): 0.889 0.889 101.854 103.631
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 171.191 177.153
G (kJ.mol-1 // kcal.mol-1) -34448.7 // -8233.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.366047 -2.341449 2.933611
W -0.130756 2.175831 -2.645301
W -0.053933 2.411070 2.761557
W 2.153252 -2.659479 -0.012087
W 2.388819 2.791542 -0.042728
W -2.625344 0.087050 2.407344
W 2.782780 -0.036293 2.388663
W 2.807416 0.323457 -2.345536
O 3.458792 -3.801027 -0.154046
O 3.525407 4.063441 0.229281
O -3.590403 4.093324 0.034555
O 0.936306 -0.992115 0.954285
O -1.305685 -1.086374 -0.853413
O 0.850000 0.874471 -1.025365
O -0.985124 0.972934 1.002964
O -3.099948 -1.098484 1.019658
O 2.664386 -1.230735 -1.302241
O 4.048235 0.291881 3.520435
O 3.044061 1.281261 1.105842
O 0.280816 3.472898 4.078767
O 1.242044 1.091860 3.010139
O -1.141137 0.950684 -3.361009
O -1.166331 -1.303926 2.804827
O -1.350895 2.697023 -1.249923
O -0.202988 3.493568 -3.784204
O 1.128707 3.079777 1.310173
O 0.922529 -3.301390 -1.062123
O 3.365750 -1.491117 1.454267
O 4.039390 -0.080081 -3.487874
O 3.545716 1.664112 -1.362073
O -3.443443 1.567815 1.515724
O 1.724504 -1.354253 3.626011
O 1.568740 1.221421 -3.384575
O -1.497698 1.345708 3.445921
O -3.806925 -0.312074 3.600216
O -1.379590 3.545067 1.810379
O 1.232436 -3.390184 1.650760
O 1.419539 3.337085 -1.474959
O -0.000569 -3.479892 4.180604
Ta -2.410087 2.832562 0.386268
As -0.186332 -0.136653 -0.070729
H -2.459985 -1.171014 0.212533

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.366047 -2.341449 2.933611 0.4361415E+07
2 -0.130756 2.175831 -2.645301 0.4361414E+07
3 -0.053933 2.411070 2.761557 0.4361414E+07
4 2.153252 -2.659479 -0.012087 0.4361414E+07
5 2.388819 2.791542 -0.042728 0.4361414E+07
6 -2.625344 0.087050 2.407344 0.4361414E+07
7 2.782780 -0.036293 2.388663 0.4361414E+07
8 2.807416 0.323457 -2.345536 0.4361415E+07
9 3.458792 -3.801027 -0.154046 0.3193400E+03
10 3.525407 4.063441 0.229281 0.3193841E+03
11 -3.590403 4.093324 0.034555 0.3192337E+03
12 0.936306 -0.992115 0.954285 0.3190149E+03
13 -1.305685 -1.086374 -0.853413 0.3193064E+03
14 0.850000 0.874471 -1.025365 0.3190324E+03
15 -0.985124 0.972934 1.002964 0.3189624E+03
16 -3.099948 -1.098484 1.019658 0.3188069E+03
17 2.664386 -1.230735 -1.302241 0.3187767E+03
18 4.048235 0.291881 3.520435 0.3193733E+03
19 3.044061 1.281261 1.105842 0.3188790E+03
20 0.280816 3.472898 4.078767 0.3193964E+03
21 1.242044 1.091860 3.010139 0.3188979E+03
22 -1.141137 0.950684 -3.361009 0.3193426E+03
23 -1.166331 -1.303926 2.804827 0.3188318E+03
24 -1.350895 2.697023 -1.249923 0.3187603E+03
25 -0.202988 3.493568 -3.784204 0.3193166E+03
26 1.128707 3.079777 1.310173 0.3188618E+03
27 0.922529 -3.301390 -1.062123 0.3193671E+03
28 3.365750 -1.491117 1.454267 0.3190771E+03
29 4.039390 -0.080081 -3.487874 0.3193832E+03
30 3.545716 1.664112 -1.362073 0.3190348E+03
31 -3.443443 1.567815 1.515724 0.3189386E+03
32 1.724504 -1.354253 3.626011 0.3190501E+03
33 1.568740 1.221421 -3.384575 0.3189936E+03
34 -1.497698 1.345708 3.445921 0.3189657E+03
35 -3.806925 -0.312074 3.600216 0.3194008E+03
36 -1.379590 3.545067 1.810379 0.3189607E+03
37 1.232436 -3.390184 1.650760 0.3189628E+03
38 1.419539 3.337085 -1.474959 0.3190943E+03
39 -0.000569 -3.479892 4.180604 0.3193819E+03
40 -2.410087 2.832562 0.386268 0.3882646E+07
41 -0.186332 -0.136653 -0.070729 0.4276100E+05
42 -2.459985 -1.171014 0.212533 0.4044076E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.666102 1.856169 0.680040 0.4392653E-01 0.1853671E+00 0.8262829E-01 0.2032943E+01 0.2744684E-01 0.4659623E-01 -0.4685067E-01 -0.2544406E-03
45 -3.046418 3.511884 0.196921 0.2290925E+00 0.8518073E+00 0.2824714E+01 0.6938887E+01 0.6828524E-02 0.3882426E+00 -0.5635335E+00 -0.1752908E+00
46 -3.042869 0.879363 1.923446 0.1552585E+00 0.5903435E+00 0.1258173E+01 0.5235208E+01 0.2295857E-01 0.2271644E+00 -0.3067429E+00 -0.7957850E-01
47 -2.944697 2.150822 0.982209 0.1258652E+00 0.5155501E+00 0.8672276E+00 0.4225244E+01 0.2846527E-01 0.1766886E+00 -0.2244896E+00 -0.4780104E-01
49 -2.850325 -0.538433 1.652858 0.1664485E+00 0.6411674E+00 0.1490806E+01 0.5413044E+01 0.9026341E-01 0.2514724E+00 -0.3426529E+00 -0.9118053E-01
54 -1.843381 2.752397 -0.480187 0.1311550E+00 0.5822815E+00 0.1016399E+01 0.4006715E+01 0.2965913E-01 0.1942567E+00 -0.2429431E+00 -0.4868637E-01
55 -1.852933 3.202385 1.144566 0.1588429E+00 0.6224117E+00 0.1386478E+01 0.5158008E+01 0.3597491E-01 0.2375021E+00 -0.3194013E+00 -0.8189920E-01
57 -1.767846 0.520054 1.668625 0.5607780E-01 0.2212961E+00 0.1281275E+00 0.2558336E+01 0.1612768E-01 0.6047227E-01 -0.6562050E-01 -0.5148233E-02
58 -2.013534 0.753289 2.940447 0.1288265E+00 0.5108510E+00 0.8650349E+00 0.4432622E+01 0.2246116E-01 0.1794922E+00 -0.2312717E+00 -0.5177947E-01
62 -0.773764 2.447098 -1.896519 0.1445140E+00 0.5986039E+00 0.1170453E+01 0.4581316E+01 0.2845838E-01 0.2140337E+00 -0.2784165E+00 -0.6438275E-01
64 -0.757281 2.993960 2.239399 0.1275097E+00 0.5063966E+00 0.8435782E+00 0.4395696E+01 0.8339161E-02 0.1771480E+00 -0.2276968E+00 -0.5054884E-01
66 0.040042 -2.018474 -0.767122 0.7178196E-02 0.2566014E-01 0.9903680E-03 0.7173201E+00 0.7422710E+01 0.5043630E-02 -0.3672223E-02 0.1371406E-02
69 -0.450695 -1.780714 2.857921 0.1717805E+00 0.7289612E+00 0.1704502E+01 0.5018014E+01 0.3388160E-01 0.2739076E+00 -0.3655749E+00 -0.9166730E-01
71 -0.731677 -0.598957 -0.450029 0.2014390E+00 0.5476558E+00 0.1531364E+01 0.8709867E+01 0.1839225E-01 0.2900264E+00 -0.4431388E+00 -0.1531124E+00
73 -0.568994 0.397299 0.444705 0.1692555E+00 0.4378923E+00 0.1046804E+01 0.8149867E+01 0.8379987E-02 0.2216806E+00 -0.3338880E+00 -0.1122075E+00
75 -0.675247 1.512065 -3.032592 0.2408847E+00 0.9117917E+00 0.3211422E+01 0.7048003E+01 0.1618465E-01 0.4197282E+00 -0.6115085E+00 -0.1917803E+00
76 -0.517590 1.660703 1.844748 0.4138085E-01 0.1606481E+00 0.6094772E-01 0.2123587E+01 0.4628799E-01 0.4098927E-01 -0.4181652E-01 -0.8272507E-03
77 -0.824039 1.835462 3.105712 0.1517382E+00 0.5870526E+00 0.1214408E+01 0.5067119E+01 0.3987676E-01 0.2217865E+00 -0.2968098E+00 -0.7502333E-01
78 -0.167342 2.889058 -3.261389 0.2404738E+00 0.8898697E+00 0.3138913E+01 0.7201117E+01 0.2192599E-01 0.4153139E+00 -0.6081604E+00 -0.1928465E+00
79 0.126881 2.986484 3.475167 0.2525604E+00 0.9115883E+00 0.3421069E+01 0.7628221E+01 0.3350881E-02 0.4416729E+00 -0.6554488E+00 -0.2137759E+00
80 0.167251 -2.958170 3.608612 0.2500077E+00 0.9121954E+00 0.3369196E+01 0.7495159E+01 0.8053984E-02 0.4369096E+00 -0.6457703E+00 -0.2088608E+00
82 0.643473 1.705535 2.876336 0.1678964E+00 0.7157219E+00 0.1650196E+01 0.4919689E+01 0.2332351E-01 0.2660007E+00 -0.3530709E+00 -0.8707022E-01
83 0.683320 2.765712 -2.022241 0.6488314E-01 0.2556274E+00 0.1849321E+00 0.2824178E+01 0.1708982E-01 0.7268530E-01 -0.8146374E-01 -0.8778442E-02
84 0.571810 2.752491 1.987206 0.1234721E+00 0.5146689E+00 0.8349420E+00 0.4099206E+01 0.2677134E-01 0.1736837E+00 -0.2187002E+00 -0.4501651E-01
86 0.351742 -0.549531 0.421945 0.1674605E+00 0.4200285E+00 0.9930237E+00 0.8346831E+01 0.8215593E-02 0.2160842E+00 -0.3271613E+00 -0.1110771E+00
88 0.312388 0.346637 -0.532783 0.1712987E+00 0.4348930E+00 0.1056515E+01 0.8371842E+01 0.1735649E-01 0.2241845E+00 -0.3396457E+00 -0.1154612E+00
91 0.354197 1.491749 -1.796077 0.6048007E-01 0.2364932E+00 0.1546836E+00 0.2715282E+01 0.1809715E-01 0.6617162E-01 -0.7321992E-01 -0.7048307E-02
92 2.771460 -2.034410 0.757593 0.7036619E-01 0.2772454E+00 0.2211681E+00 0.2980956E+01 0.1091908E-01 0.8064324E-01 -0.9197514E-01 -0.1133190E-01
93 0.636775 -1.645007 1.900459 0.4106284E-01 0.1590602E+00 0.5909308E-01 0.2117386E+01 0.8514294E-01 0.4054302E-01 -0.4132100E-01 -0.7779760E-03
94 0.829728 -2.887956 2.236569 0.1717524E+00 0.6641679E+00 0.1585140E+01 0.5506046E+01 0.6008555E-01 0.2630671E+00 -0.3600922E+00 -0.9702514E-01
95 0.768858 1.669749 -3.008223 0.9956707E-01 0.3859742E+00 0.4842730E+00 0.3818690E+01 0.1727415E-01 0.1257422E+00 -0.1549908E+00 -0.2924865E-01
96 1.579234 1.819833 -0.565971 0.2760173E-01 0.9988853E-01 0.1973352E-01 0.1739101E+01 0.4678835E+00 0.2388626E-01 -0.2280040E-01 0.1085867E-02
97 1.106648 2.088898 -1.235268 0.2619273E-01 0.1090581E+00 0.1863680E-01 0.1459675E+01 0.9677909E+01 0.2480925E-01 -0.2235397E-01 0.2455284E-02
99 1.828508 -0.521937 1.638838 0.3535235E-01 0.1344886E+00 0.3996577E-01 0.1951154E+01 0.1915586E+00 0.3334843E-01 -0.3307471E-01 0.2737165E-03
101 1.097348 -1.806033 3.295075 0.1970221E+00 0.7385928E+00 0.2094695E+01 0.6223954E+01 0.5348939E-01 0.3146391E+00 -0.4446300E+00 -0.1299909E+00
102 2.724859 1.987043 0.564339 0.1174535E+00 0.4974909E+00 0.7569348E+00 0.3901857E+01 0.3612338E-01 0.1637959E+00 -0.2032191E+00 -0.3942318E-01
103 1.511386 -1.785452 0.465905 0.6354756E-01 0.2485536E+00 0.1727443E+00 0.2805593E+01 0.1698874E-01 0.7048143E-01 -0.7882447E-01 -0.8343040E-02
104 1.715491 2.927119 0.684510 0.1655764E+00 0.6940111E+00 0.1580791E+01 0.4957287E+01 0.2251709E-01 0.2590190E+00 -0.3445353E+00 -0.8551625E-01
105 2.976615 2.181324 -0.737298 0.9820158E-01 0.3924440E+00 0.4802796E+00 0.3670283E+01 0.2208191E-01 0.1254232E+00 -0.1527354E+00 -0.2731219E-01
106 1.784985 0.582130 -1.658426 0.4410486E-01 0.1750470E+00 0.7252306E-01 0.2167384E+01 0.7987183E-01 0.4498259E-01 -0.4620343E-01 -0.1220837E-02
107 1.962104 0.558209 2.707084 0.1179211E+00 0.4921130E+00 0.7545082E+00 0.3970707E+01 0.3788256E-01 0.1634370E+00 -0.2038458E+00 -0.4040876E-01
108 2.132821 0.805006 -2.888515 0.1815656E+00 0.6932312E+00 0.1770867E+01 0.5787054E+01 0.6378098E-01 0.2826955E+00 -0.3920831E+00 -0.1093877E+00
109 1.662905 -3.020209 0.870572 0.1124962E+00 0.4324259E+00 0.6312461E+00 0.4177639E+01 0.2375426E-01 0.1473426E+00 -0.1865788E+00 -0.3923615E-01
112 2.416335 -1.895747 -0.688127 0.1206042E+00 0.5103101E+00 0.8108189E+00 0.3975423E+01 0.3036563E-01 0.1695808E+00 -0.2115840E+00 -0.4200326E-01
113 1.862390 3.067956 -0.815029 0.1999511E+00 0.7631773E+00 0.2168918E+01 0.6173441E+01 0.5477275E-01 0.3235058E+00 -0.4562172E+00 -0.1327115E+00
114 3.004887 3.481402 0.104001 0.2509763E+00 0.8895470E+00 0.3327989E+01 0.7735685E+01 0.1171155E-01 0.4349768E+00 -0.6475669E+00 -0.2125901E+00
115 2.722015 -0.504256 -1.784649 0.1615080E+00 0.6939562E+00 0.1514352E+01 0.4756323E+01 0.3150721E-01 0.2531877E+00 -0.3328863E+00 -0.7969863E-01
116 3.079081 -0.820225 1.881281 0.1948084E+00 0.7368588E+00 0.2037630E+01 0.6122210E+01 0.5321609E-01 0.3107766E+00 -0.4373386E+00 -0.1265619E+00
117 2.905695 0.672601 1.702510 0.1716186E+00 0.7185674E+00 0.1710639E+01 0.5082603E+01 0.2408442E-01 0.2719359E+00 -0.3642300E+00 -0.9229408E-01
118 -3.264557 -0.128170 3.053184 0.2512962E+00 0.9355251E+00 0.3457811E+01 0.7371135E+01 0.1166791E-02 0.4432492E+00 -0.6526172E+00 -0.2093680E+00
119 -2.600358 -1.152541 0.393690 0.2827617E+00 -0.1327217E+01 0.4345292E+01 -0.6324685E+01 0.2634517E-02 0.1285567E+00 -0.5889178E+00 -0.4603610E+00
120 -1.849573 -0.640652 2.610243 0.1036053E+00 0.4350402E+00 0.5722731E+00 0.3620096E+01 0.4275774E-01 0.1381270E+00 -0.1674939E+00 -0.2936695E-01
121 -2.081708 -1.125414 -0.099599 0.6447894E-01 0.1330390E+00 0.1711022E+00 0.5370285E+01 0.3309873E-02 0.5194223E-01 -0.7062470E-01 -0.1868248E-01
122 1.486879 -3.005869 -0.578994 0.2417360E+00 0.9241828E+00 0.3257204E+01 0.6994515E+01 0.1951488E-01 0.4233726E+00 -0.6156994E+00 -0.1923269E+00
123 2.207502 -0.730168 3.018993 0.9604553E-01 0.3851005E+00 0.4583594E+00 0.3604411E+01 0.2131881E-01 0.1220193E+00 -0.1477634E+00 -0.2574415E-01
124 2.860276 -3.276751 -0.086608 0.2424148E+00 0.9025495E+00 0.3208126E+01 0.7195718E+01 0.2658308E-01 0.4210287E+00 -0.6164201E+00 -0.1953914E+00
125 3.192755 1.046049 -1.812654 0.1951876E+00 0.7351000E+00 0.2058828E+01 0.6156782E+01 0.5489370E-01 0.3110937E+00 -0.4384125E+00 -0.1273187E+00
126 3.473940 0.104707 -2.964514 0.2499543E+00 0.9151125E+00 0.3376241E+01 0.7468610E+01 0.6419273E-02 0.4372945E+00 -0.6458109E+00 -0.2085164E+00
127 3.468475 0.140714 3.001921 0.2496769E+00 0.8953492E+00 0.3318813E+01 0.7619350E+01 0.1029887E-01 0.4334740E+00 -0.6431107E+00 -0.2096367E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 0.523442 1.708998 0.493996 0.6402367E-02 0.2453212E-01 0.4443993E-03 0.6200771E+00 -0.1365508E+01 0.4722512E-02 -0.3311994E-02 0.1410518E-02
48 -1.779670 -0.342309 0.655610 0.1314463E-01 0.5265248E-01 0.2245242E-02 0.9581679E+00 -0.1465544E+01 0.1087749E-01 -0.8591866E-02 0.2285627E-02
50 0.498102 0.460826 1.693040 0.7633433E-02 0.3063906E-01 0.6930616E-03 0.6655862E+00 -0.1365782E+01 0.5956215E-02 -0.4252666E-02 0.1703549E-02
51 -0.103211 0.046192 2.829442 0.4656295E-02 0.1916302E-01 0.3525996E-03 0.4668923E+00 -0.1737661E+01 0.3566631E-02 -0.2342507E-02 0.1224124E-02
52 -2.161035 1.488206 1.087316 0.2821862E-01 0.1077703E+00 0.1413227E-01 0.1672400E+01 -0.2472370E+01 0.2547151E-01 -0.2400045E-01 0.1471063E-02
53 -0.018032 2.757162 -0.028269 0.3672937E-02 0.1443140E-01 0.1864293E-03 0.4175039E+00 -0.1501237E+01 0.2656281E-02 -0.1704713E-02 0.9515678E-03
56 -1.165038 2.221021 1.391453 0.2392074E-01 0.8598034E-01 0.9941698E-02 0.1591616E+01 -0.3565670E+01 0.2003204E-01 -0.1856900E-01 0.1463043E-02
59 -0.683563 1.467093 -0.572074 0.1041500E-01 0.4028452E-01 0.1340400E-02 0.8496501E+00 -0.1482151E+01 0.8140243E-02 -0.6209356E-02 0.1930887E-02
60 -1.055150 1.305221 2.205432 0.3002428E-01 0.1190396E+00 0.1948094E-01 0.1678969E+01 -0.4105451E+01 0.2816760E-01 -0.2657529E-01 0.1592309E-02
61 1.673622 0.530870 0.462398 0.6549143E-02 0.2532853E-01 0.4753867E-03 0.6237022E+00 -0.1368532E+01 0.4879649E-02 -0.3427166E-02 0.1452483E-02
65 1.785707 1.795516 1.782597 0.1216772E-01 0.6071408E-01 0.2465736E-02 0.7305881E+00 -0.1246653E+01 0.1196722E-01 -0.8755923E-02 0.3211299E-02
67 0.093016 -1.977011 -0.719226 0.7175804E-02 0.2540015E-01 0.8929723E-03 0.7242601E+00 -0.8814281E+01 0.4999871E-02 -0.3649705E-02 0.1350166E-02
68 2.131030 -1.392128 1.039698 0.2851541E-01 0.1129780E+00 0.1768959E-01 0.1623374E+01 -0.4237584E+01 0.2647157E-01 -0.2469864E-01 0.1772936E-02
70 -0.610485 -0.604040 1.548817 0.1032276E-01 0.4011898E-01 0.1362142E-02 0.8406001E+00 -0.1510778E+01 0.8091664E-02 -0.6153583E-02 0.1938081E-02
85 1.453554 -1.044853 2.221284 0.2072598E-01 0.7195944E-01 0.5906259E-02 0.1497559E+01 -0.2180704E+01 0.1648339E-01 -0.1497691E-01 0.1506475E-02
87 1.444751 -0.609115 -0.595661 0.1050916E-01 0.4248725E-01 0.1425709E-02 0.8177768E+00 -0.1430911E+01 0.8528920E-02 -0.6436028E-02 0.2092892E-02
89 1.001452 2.095149 -1.355349 0.2615210E-01 0.1051248E+00 0.1614656E-01 0.1510378E+01 -0.8190768E+01 0.2413655E-01 -0.2199191E-01 0.2144644E-02
90 1.067621 1.147142 -2.208957 0.3163521E-01 0.1304599E+00 0.2441651E-01 0.1671427E+01 -0.5848997E+01 0.3082891E-01 -0.2904284E-01 0.1786066E-02
98 1.362568 2.047387 -0.927542 0.2575249E-01 0.9485653E-01 0.1246450E-01 0.1631466E+01 -0.4327302E+01 0.2225755E-01 -0.2080098E-01 0.1456576E-02
100 0.975783 -2.125705 1.466747 0.3104020E-01 0.1243978E+00 0.2197484E-01 0.1698275E+01 -0.5546587E+01 0.2953554E-01 -0.2797162E-01 0.1563915E-02
110 2.104534 1.470751 -0.999780 0.1912950E-01 0.6573332E-01 0.4607560E-02 0.1434389E+01 -0.1965702E+01 0.1488418E-01 -0.1333504E-01 0.1549146E-02
111 2.750672 -0.083132 0.030711 0.4071529E-02 0.1645854E-01 0.2526876E-03 0.4346615E+00 -0.1633424E+01 0.3041168E-02 -0.1967702E-02 0.1073466E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 0.007472 2.479288 -0.014766 0.3623085E-02 0.1439502E-01 0.1231779E-03 0.4091336E+00 -0.5155644E+00 0.2644565E-02 -0.1690375E-02 0.9541897E-03
72 1.075830 1.096354 1.026396 0.3928086E-02 0.1534376E-01 0.8568857E-04 0.4391873E+00 -0.1162156E+00 0.2838076E-02 -0.1840212E-02 0.9978638E-03
74 -0.017467 0.003737 2.387432 0.4419429E-02 0.1814776E-01 0.1755369E-03 0.4519257E+00 -0.4156690E+00 0.3366354E-02 -0.2195767E-02 0.1170587E-02
81 2.373666 0.005581 0.005596 0.3940065E-02 0.1596909E-01 0.1416414E-03 0.4241360E+00 -0.4643759E+00 0.2943727E-02 -0.1895180E-02 0.1048547E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 93 1 13 2.462444 2.464058 29
2 69 1 24 1.855052 1.855225 24
3 101 1 33 1.816419 1.816765 25
4 94 1 39 1.869808 1.870356 25
5 80 1 41 1.727846 1.727858 24
6 124 2 5 1.740034 1.740052 22
7 91 3 15 2.297740 2.298954 28
8 75 3 23 1.741865 1.741888 24
9 62 3 25 1.925477 1.925661 24
10 78 3 26 1.743201 1.743224 26
11 95 3 34 2.084637 2.085535 25
12 83 3 40 2.263101 2.263643 30
13 76 4 16 2.455199 2.456597 31
14 79 4 21 1.724696 1.724700 22
15 82 4 22 1.865922 1.866379 27
16 84 4 27 1.988044 1.988343 26
17 77 4 35 1.920366 1.921040 27
18 64 4 38 1.986971 1.987822 25
19 103 5 13 2.279241 2.280421 27
20 112 5 18 1.991750 1.991998 24
21 122 5 28 1.740490 1.740498 21
22 92 5 29 2.232804 2.233361 27
23 109 5 39 2.036392 2.037225 25
24 114 6 8 1.727295 1.727306 22
25 96 6 15 2.647396 2.649569 29
26 102 6 20 2.007362 2.007642 27
27 104 6 27 1.871177 1.871646 27
28 105 6 31 2.085709 2.086577 26
29 113 6 40 1.813397 1.813884 23
30 45 7 9 1.762489 1.762498 24
31 43 7 16 2.422612 2.424569 27
32 54 7 25 1.953811 1.953987 25
33 47 7 32 1.985719 1.986211 23
34 55 7 38 1.896756 1.897011 26
35 57 10 16 2.333966 2.335294 27
36 49 10 17 1.885846 1.887226 24
37 120 10 24 2.054636 2.054813 24
38 46 10 32 1.912312 1.912893 24
39 58 10 35 1.983545 1.984246 25
40 118 10 37 1.725797 1.725807 21
41 99 11 13 2.525965 2.527290 29
42 127 11 19 1.729156 1.729164 21
43 117 11 20 1.857376 1.857768 22
44 107 11 22 2.008191 2.008472 25
45 116 11 29 1.824681 1.825181 22
46 123 11 33 2.094755 2.095682 25
47 106 12 15 2.424447 2.426288 27
48 115 12 18 1.877347 1.877528 25
49 126 12 30 1.727871 1.727882 21
50 125 12 31 1.819242 1.819619 25
51 108 12 34 1.849395 1.849914 22
52 86 13 36 1.744358 1.744409 22
53 66 14 28 3.148776 3.246913 35
54 71 14 36 1.663585 1.663642 23
55 121 14 42 1.573472 1.578549 23
56 88 15 36 1.734267 1.734353 23
57 97 15 40 2.567290 2.570182 29
58 73 16 36 1.738410 1.738436 23
59 119 17 42 1.032600 1.032693 18

Timing

Factor
Cpu 145825.25
System 390.51
Elapsed 147186.45


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