GENERAL INFO

Title: /AsMoW As01Mo04W07O39-2H-iso-2419698
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115783
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo4O39W7
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: -5
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 0.02
Elapsed 0.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.04
Elapsed 1.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.23

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -365.9349 eV
Kinetic Energy 410.0498 eV
Coulomb (Steric+OrbInt) Energy -87.7404 eV
XC Energy -375.6238 eV
Solvation -29.4258 eV
Total Bonding Energy -448.6751 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073088
Orthogonalized Fragments: 0.00041357922724
SCF: 0.00027208318610

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
-0.33996079 0.65239815 -1.71428706 1.86546960

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.80396071 1.52655294 -2.45168273 11.69700807 10.27027896 6.10695264

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.153598 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.166 41.338 224.891 315.395
Internal Energy (kcal.mol-1): 0.889 0.889 132.353 134.131
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.195 223.157
G (kJ.mol-1 // kcal.mol-1) -43120.3 // -10306

QTAIM

Geometry in the CP search

Atom x y z
W 0.098792 -2.572922 2.537656
W 2.481647 -2.590564 0.015465
W 2.553606 2.540401 -0.076187
W -2.620743 -2.511367 -0.105082
W -2.514722 0.130229 2.596456
W 2.529699 -0.141533 2.551667
W 2.601590 0.112876 -2.560406
As -0.093503 -0.060264 -0.049212
Mo 0.067596 2.513225 -2.501315
Mo -0.122177 2.595722 2.556468
Mo -2.626163 2.486708 0.081488
Mo -2.517942 -0.292497 -2.740109
O 0.921062 -1.022780 0.941420
O -1.080603 -1.026266 -1.025500
O 0.953956 0.926606 -0.969805
O -1.007025 0.957623 0.979037
O -3.005559 -1.093352 1.159939
O 3.063876 -1.141122 -1.129863
O -3.053031 1.193857 -1.088300
O 3.016160 1.162047 1.172120
O 1.330371 -1.222602 -3.079018
O 1.135165 1.147770 2.959038
O -1.171245 1.120557 -2.968143
O -1.155438 -1.135398 3.039939
O -1.136621 3.027451 -1.111702
O -1.208535 -2.970565 1.214384
O 1.173508 3.043524 1.149451
O 1.195971 -3.063804 -1.157520
O 3.362016 -1.498505 1.543246
O -3.464588 -1.579078 -1.550675
O 3.429386 1.513248 -1.471795
O -3.421692 1.554673 1.612826
O 1.460390 -1.500155 3.440939
O 1.531257 1.462427 -3.401955
O -1.497153 1.523202 3.472034
O -1.827426 -1.456225 -3.830353
O -1.598096 -3.669642 -1.269265
O -1.483175 3.422044 1.561766
O 1.500289 -3.425908 1.546563
O 1.529466 3.372463 -1.515997
O -0.226919 -3.764929 3.757149
O 3.862272 -0.116494 -3.733843
O -0.225840 3.695058 -3.725541
O 0.246185 3.767203 3.771502
O 3.740395 -3.776788 -0.207987
O 3.757119 3.753255 0.225796
O -3.780480 3.751842 -0.189381
O -3.896794 -3.621950 0.282684
O -3.874360 0.330912 -3.634770
O -3.721625 -0.204556 3.799687
O 3.714466 0.189323 3.777838
H 1.129518 -1.949995 -2.409409
H -0.627402 -3.440084 -1.282925

Total CPs

Type CP Number
3,-3 53
3,+1 41
3,-1 81
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.098792 -2.572922 2.537656 0.4361414E+07
2 2.481647 -2.590564 0.015465 0.4361414E+07
3 2.553606 2.540401 -0.076187 0.4361414E+07
4 -2.620743 -2.511367 -0.105082 0.4361414E+07
5 -2.514722 0.130229 2.596456 0.4361414E+07
6 2.529699 -0.141533 2.551667 0.4361414E+07
7 2.601590 0.112876 -2.560406 0.4361414E+07
8 -0.093503 -0.060264 -0.049212 0.4276084E+05
9 0.067596 2.513225 -2.501315 0.1240648E+06
10 -0.122177 2.595722 2.556468 0.1240649E+06
11 -2.626163 2.486708 0.081488 0.1240648E+06
12 -2.517942 -0.292497 -2.740109 0.1240648E+06
13 0.921062 -1.022780 0.941420 0.3190116E+03
14 -1.080603 -1.026266 -1.025500 0.3190795E+03
15 0.953956 0.926606 -0.969805 0.3190217E+03
16 -1.007025 0.957623 0.979037 0.3190195E+03
17 -3.005559 -1.093352 1.159939 0.3188698E+03
18 3.063876 -1.141122 -1.129863 0.3188492E+03
19 -3.053031 1.193857 -1.088300 0.3192196E+03
20 3.016160 1.162047 1.172120 0.3188683E+03
21 1.330371 -1.222602 -3.079018 0.3187366E+03
22 1.135165 1.147770 2.959038 0.3189407E+03
23 -1.171245 1.120557 -2.968143 0.3189724E+03
24 -1.155438 -1.135398 3.039939 0.3188770E+03
25 -1.136621 3.027451 -1.111702 0.3190077E+03
26 -1.208535 -2.970565 1.214384 0.3188723E+03
27 1.173508 3.043524 1.149451 0.3189321E+03
28 1.195971 -3.063804 -1.157520 0.3191478E+03
29 3.362016 -1.498505 1.543246 0.3189929E+03
30 -3.464588 -1.579078 -1.550675 0.3189876E+03
31 3.429386 1.513248 -1.471795 0.3189636E+03
32 -3.421692 1.554673 1.612826 0.3190197E+03
33 1.460390 -1.500155 3.440939 0.3189476E+03
34 1.531257 1.462427 -3.401955 0.3190193E+03
35 -1.497153 1.523202 3.472034 0.3190169E+03
36 -1.827426 -1.456225 -3.830353 0.3194587E+03
37 -1.598096 -3.669642 -1.269265 0.3187365E+03
38 -1.483175 3.422044 1.561766 0.3191325E+03
39 1.500289 -3.425908 1.546563 0.3189493E+03
40 1.529466 3.372463 -1.515997 0.3190263E+03
41 -0.226919 -3.764929 3.757149 0.3193340E+03
42 3.862272 -0.116494 -3.733843 0.3193213E+03
43 -0.225840 3.695058 -3.725541 0.3194799E+03
44 0.246185 3.767203 3.771502 0.3194648E+03
45 3.740395 -3.776788 -0.207987 0.3192952E+03
46 3.757119 3.753255 0.225796 0.3193379E+03
47 -3.780480 3.751842 -0.189381 0.3194424E+03
48 -3.896794 -3.621950 0.282684 0.3193425E+03
49 -3.874360 0.330912 -3.634770 0.3194234E+03
50 -3.721625 -0.204556 3.799687 0.3193363E+03
51 3.714466 0.189323 3.777838 0.3193250E+03
52 1.129518 -1.949995 -2.409409 0.4273822E+00
53 -0.627402 -3.440084 -1.282925 0.4397827E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.198500 1.359199 1.127609 0.2796528E-01 0.1115518E+00 0.1681445E-01 0.1591604E+01 -0.3731081E+01 0.2598973E-01 -0.2409151E-01 0.1898220E-02
55 1.665609 -0.560139 -0.532797 0.8320247E-02 0.3279270E-01 0.8164728E-03 0.7178984E+00 -0.1392041E+01 0.6446360E-02 -0.4694544E-02 0.1751816E-02
56 -2.916298 0.218254 0.209742 0.5884500E-02 0.2449722E-01 0.6958446E-03 0.5395260E+00 -0.3654904E+01 0.4633573E-02 -0.3142842E-02 0.1490731E-02
57 -1.738102 0.500201 -0.561280 0.8950496E-02 0.3388432E-01 0.1020466E-02 0.7846807E+00 -0.1589313E+01 0.6755235E-02 -0.5039390E-02 0.1715844E-02
58 -1.974941 2.009419 2.022526 0.1208836E-01 0.5629363E-01 0.1672383E-02 0.7794102E+00 -0.1046120E+01 0.1121043E-01 -0.8347455E-02 0.2862976E-02
59 -0.591057 0.504125 -1.646491 0.9366949E-02 0.3598388E-01 0.1136431E-02 0.7970804E+00 -0.1569919E+01 0.7192399E-02 -0.5388827E-02 0.1803571E-02
63 0.189287 2.945334 -0.158288 0.5602005E-02 0.2320169E-01 0.6171796E-03 0.5248066E+00 -0.2964647E+01 0.4374299E-02 -0.2948175E-02 0.1426124E-02
69 -1.774062 -1.702576 1.781064 0.1255029E-01 0.6321094E-01 0.2655301E-02 0.7388858E+00 -0.1247409E+01 0.1248123E-01 -0.9159716E-02 0.3321509E-02
70 -2.238658 -1.120461 -1.465899 0.3000793E-01 0.1229047E+00 0.1962606E-01 0.1624693E+01 -0.3033099E+01 0.2880422E-01 -0.2688226E-01 0.1921958E-02
71 -2.919298 -0.254617 -0.309016 0.5391092E-02 0.2232767E-01 0.4124144E-03 0.5115614E+00 -0.1393178E+01 0.4197193E-02 -0.2812470E-02 0.1384723E-02
74 -1.692456 -0.537044 0.527019 0.1012835E-01 0.3869850E-01 0.1286359E-02 0.8442747E+00 -0.1538986E+01 0.7811090E-02 -0.5947555E-02 0.1863535E-02
78 -0.563001 1.646321 -0.529582 0.8715440E-02 0.3345738E-01 0.9026687E-03 0.7602155E+00 -0.1456539E+01 0.6636015E-02 -0.4907684E-02 0.1728331E-02
81 0.310293 -1.597238 -1.654525 0.6370838E-02 0.2535254E-01 0.6584700E-03 0.5950944E+00 -0.1932757E+01 0.4854056E-02 -0.3369975E-02 0.1484080E-02
86 -0.209003 2.967473 0.244118 0.5457312E-02 0.2276416E-01 0.5207771E-03 0.5120662E+00 -0.1898664E+01 0.4279725E-02 -0.2868410E-02 0.1411315E-02
87 -1.771987 1.732819 -1.710499 0.1114404E-01 0.5424306E-01 0.2007670E-02 0.7063290E+00 -0.1287017E+01 0.1063690E-01 -0.7713043E-02 0.2923861E-02
91 -1.402955 2.170234 1.088140 0.2591162E-01 0.1023667E+00 0.1396948E-01 0.1527374E+01 -0.3480743E+01 0.2357579E-01 -0.2155991E-01 0.2015881E-02
96 -0.191201 0.193212 2.912935 0.5674573E-02 0.2359284E-01 0.6079371E-03 0.5272965E+00 -0.2458895E+01 0.4450492E-02 -0.3002772E-02 0.1447719E-02
98 -0.557682 -0.561248 1.662844 0.8818926E-02 0.3451428E-01 0.9325114E-03 0.7515777E+00 -0.1423535E+01 0.6833219E-02 -0.5037870E-02 0.1795350E-02
99 -0.306036 -0.553871 -2.986454 0.3257441E-02 0.1281009E-01 0.1279076E-03 0.3850543E+00 -0.1224302E+01 0.2340539E-02 -0.1478555E-02 0.8619831E-03
101 -0.244686 -2.353548 -1.109911 0.7697865E-02 0.3065828E-01 0.9058551E-03 0.6745528E+00 -0.1729247E+01 0.5971406E-02 -0.4278242E-02 0.1693164E-02
103 0.148756 -0.158340 2.920777 0.5699148E-02 0.2347127E-01 0.6258355E-03 0.5338589E+00 -0.2865739E+01 0.4433976E-02 -0.3000134E-02 0.1433841E-02
104 0.469738 -0.752642 -1.745655 0.6226225E-02 0.2437643E-01 0.5600953E-03 0.5956864E+00 -0.1698637E+01 0.4667769E-02 -0.3241429E-02 0.1426340E-02
105 -0.635686 -1.657764 0.527007 0.9335055E-02 0.3559574E-01 0.1064482E-02 0.8012043E+00 -0.1508402E+01 0.7120934E-02 -0.5342933E-02 0.1778001E-02
106 -0.383736 -1.117885 -2.747092 0.3555944E-02 0.1428232E-01 0.1498557E-03 0.3997047E+00 -0.1327499E+01 0.2618249E-02 -0.1665919E-02 0.9523302E-03
108 0.491152 0.481044 1.644573 0.8366342E-02 0.3307057E-01 0.8593613E-03 0.7184515E+00 -0.1429197E+01 0.6501746E-02 -0.4735848E-02 0.1765898E-02
113 2.124555 -1.379645 1.080933 0.2774524E-01 0.1100554E+00 0.1676896E-01 0.1592145E+01 -0.4277276E+01 0.2564357E-01 -0.2377330E-01 0.1870276E-02
114 0.015382 -2.941321 0.052885 0.4773361E-02 0.1895062E-01 0.4108699E-03 0.4920737E+00 -0.3055373E+01 0.3546983E-02 -0.2356310E-02 0.1190673E-02
124 0.398082 -1.752048 -0.680507 0.7611998E-02 0.2924002E-01 0.8210991E-03 0.6941714E+00 -0.1739738E+01 0.5719069E-02 -0.4128133E-02 0.1590935E-02
129 1.244301 2.129534 -1.189709 0.2754297E-01 0.1123232E+00 0.1868973E-01 0.1541091E+01 -0.1139004E+02 0.2593305E-01 -0.2378529E-01 0.2147757E-02
133 0.491493 1.680381 0.534995 0.7574445E-02 0.2962203E-01 0.6749135E-03 0.6795942E+00 -0.1406389E+01 0.5775796E-02 -0.4146083E-02 0.1629713E-02
134 -1.076471 1.387148 2.186100 0.2611735E-01 0.1027104E+00 0.1345930E-01 0.1542459E+01 -0.2926771E+01 0.2371952E-01 -0.2176143E-01 0.1958092E-02
141 2.163883 1.205602 -1.199108 0.2682869E-01 0.1085533E+00 0.1711292E-01 0.1526286E+01 -0.7694142E+01 0.2499569E-01 -0.2285305E-01 0.2142635E-02
142 2.959817 -0.157847 0.186590 0.5441808E-02 0.2237252E-01 0.5639403E-03 0.5185655E+00 -0.2687718E+01 0.4212154E-02 -0.2831178E-02 0.1380976E-02
144 1.660953 0.479237 0.541116 0.7716677E-02 0.3048485E-01 0.7019216E-03 0.6811556E+00 -0.1387251E+01 0.5946013E-02 -0.4270814E-02 0.1675199E-02
145 1.313450 -2.206417 1.083576 0.2910264E-01 0.1161446E+00 0.1872243E-01 0.1633684E+01 -0.4321807E+01 0.2726341E-01 -0.2549068E-01 0.1772734E-02
146 1.879362 -1.782081 -1.726717 0.1458433E-01 0.6911378E-01 0.3642849E-02 0.8680124E+00 -0.1397927E+01 0.1401862E-01 -0.1075878E-01 0.3259831E-02
148 1.107682 1.295917 -2.165489 0.2789239E-01 0.1130664E+00 0.1799694E-01 0.1563469E+01 -0.5002353E+01 0.2621006E-01 -0.2415352E-01 0.2056543E-02
150 1.744029 1.770897 1.737219 0.1230406E-01 0.6176493E-01 0.2545443E-02 0.7316195E+00 -0.1255612E+01 0.1217701E-01 -0.8912780E-02 0.3264226E-02
154 1.256000 -1.167318 2.159292 0.2719560E-01 0.1073061E+00 0.1607786E-01 0.1579380E+01 -0.4641871E+01 0.2494590E-01 -0.2306527E-01 0.1880631E-02
155 2.958770 0.151978 -0.123240 0.5472897E-02 0.2255166E-01 0.5966741E-03 0.5193540E+00 -0.3505409E+01 0.4246622E-02 -0.2855329E-02 0.1391293E-02
161 1.988519 1.954384 -1.978748 0.1222665E-01 0.5780463E-01 0.1771789E-02 0.7735640E+00 -0.1055920E+01 0.1149725E-01 -0.8543351E-02 0.2953903E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.310691 -3.111980 0.103271 0.2448094E+00 0.9132226E+00 0.3285138E+01 0.7229085E+01 0.2037423E-02 0.4272772E+00 -0.6262488E+00 -0.1989716E+00
61 -2.759414 -0.520680 1.829769 0.1369360E+00 0.5714143E+00 0.1039737E+01 0.4387241E+01 0.7696397E-02 0.1996912E+00 -0.2565289E+00 -0.5683765E-01
62 -3.050553 -2.005155 -0.878298 0.1532204E+00 0.5978106E+00 0.1249280E+01 0.5057206E+01 0.6527833E-01 0.2256039E+00 -0.3017552E+00 -0.7615126E-01
65 -3.024758 1.985848 0.891008 0.1292883E+00 0.4953252E+00 0.8388261E+00 0.4598907E+01 0.4150313E-01 0.1774690E+00 -0.2311066E+00 -0.5363767E-01
66 -1.783290 1.690604 0.521330 0.4431994E-01 0.1827970E+00 0.8044380E-01 0.2092390E+01 0.6932125E-02 0.4640294E-01 -0.4710663E-01 -0.7036929E-03
67 -3.242765 3.163041 -0.062166 0.2295126E+00 0.8325453E+00 0.2792806E+01 0.7121138E+01 0.9774793E-02 0.3857855E+00 -0.5634346E+00 -0.1776491E+00
68 -2.839122 1.794020 -0.541700 0.1927363E+00 0.7744066E+00 0.2071091E+01 0.5722468E+01 0.2803769E-01 0.3137143E+00 -0.4338270E+00 -0.1201127E+00
72 -2.807683 -1.755704 0.570793 0.1401544E+00 0.5895240E+00 0.1098967E+01 0.4420347E+01 0.1115762E-01 0.2068332E+00 -0.2662854E+00 -0.5945218E-01
73 -2.930538 0.128759 0.113064 0.5894350E-02 0.2389401E-01 0.7872743E-03 0.5546903E+00 0.2693538E+01 0.4534576E-02 -0.3095649E-02 0.1438927E-02
76 -2.997250 -0.966028 -2.099574 0.1199462E+00 0.4521081E+00 0.7063061E+00 0.4446467E+01 0.3519253E-01 0.1591132E+00 -0.2051993E+00 -0.4608615E-01
77 -0.261455 -1.294500 -3.402748 0.4575264E-02 0.1771957E-01 0.5663834E-03 0.4903658E+00 0.1712811E+00 0.3315307E-02 -0.2200721E-02 0.1114586E-02
80 -2.783300 0.480880 -1.871917 0.5653429E-01 0.2371645E+00 0.1475058E+00 0.2419636E+01 0.9605346E-02 0.6343792E-01 -0.6758470E-01 -0.4146782E-02
82 -1.962871 0.872494 3.044310 0.1462014E+00 0.5736380E+00 0.1130527E+01 0.4874102E+01 0.4611248E-01 0.2121051E+00 -0.2808007E+00 -0.6869559E-01
83 -2.052398 -3.110495 -0.714768 0.1492209E+00 0.5548547E+00 0.1145790E+01 0.5213747E+01 0.1179333E+00 0.2130121E+00 -0.2873106E+00 -0.7429844E-01
84 -1.868026 -2.738629 0.593471 0.1246379E+00 0.5187717E+00 0.8462990E+00 0.4130988E+01 0.2326965E-01 0.1757553E+00 -0.2218176E+00 -0.4606234E-01
85 -1.811489 -1.727059 -0.550211 0.5505246E-01 0.2205488E+00 0.1268964E+00 0.2489257E+01 0.1812730E-01 0.5963324E-01 -0.6412928E-01 -0.4496039E-02
90 -1.836648 2.755508 -0.544594 0.1187353E+00 0.4857860E+00 0.7399126E+00 0.4068813E+01 0.5426016E-02 0.1633215E+00 -0.2051965E+00 -0.4187502E-01
93 -2.014107 2.958319 0.855261 0.9422568E-01 0.3699620E+00 0.4248168E+00 0.3634167E+01 0.1182914E-01 0.1176813E+00 -0.1428721E+00 -0.2519081E-01
94 -2.147630 -0.914721 -3.321499 0.2268484E+00 0.8514869E+00 0.2796042E+01 0.6828544E+01 0.1534821E-01 0.3841818E+00 -0.5554919E+00 -0.1713101E+00
95 -1.767877 -0.638761 -1.841206 0.4842868E-01 0.1996336E+00 0.1008243E+00 0.2221010E+01 0.2182853E-01 0.5174677E-01 -0.5358515E-01 -0.1838379E-02
97 -1.786961 -0.546599 2.815103 0.1510081E+00 0.6387317E+00 0.1298784E+01 0.4619856E+01 0.1764741E-01 0.2294073E+00 -0.2991317E+00 -0.6972439E-01
107 -0.844105 3.015011 2.017301 0.1593871E+00 0.6191420E+00 0.1334596E+01 0.5214887E+01 0.6701684E-01 0.2377218E+00 -0.3206581E+00 -0.8293631E-01
110 0.219723 -1.182147 -1.919689 0.6882610E-02 0.2752097E-01 0.1172680E-02 0.6235501E+00 0.4341053E+00 0.5301857E-02 -0.3723473E-02 0.1578385E-02
111 -0.534478 0.428259 0.446233 0.1807595E+00 0.4804842E+00 0.1240974E+01 0.8287736E+01 0.1358177E-02 0.2460026E+00 -0.3718842E+00 -0.1258816E+00
112 -1.726247 0.532317 1.748528 0.5110562E-01 0.2060443E+00 0.1067248E+00 0.2353786E+01 0.1272188E-01 0.5454840E-01 -0.5758571E-01 -0.3037317E-02
115 0.845657 -3.009464 1.997871 0.1527602E+00 0.6009255E+00 0.1242664E+01 0.5005831E+01 0.5921228E-01 0.2254931E+00 -0.3007547E+00 -0.7526168E-01
116 -0.600826 -2.766750 1.829132 0.1537099E+00 0.6491915E+00 0.1348402E+01 0.4681772E+01 0.2282329E-01 0.2348389E+00 -0.3073798E+00 -0.7254098E-01
117 -0.556292 1.743634 1.735030 0.3988941E-01 0.1667177E+00 0.6340576E-01 0.1924838E+01 0.3451646E-01 0.4115730E-01 -0.4063518E-01 0.5221200E-03
118 -0.845604 2.017284 3.019762 0.1260936E+00 0.4918570E+00 0.8037456E+00 0.4442177E+01 0.4237685E-01 0.1730143E+00 -0.2230644E+00 -0.5005008E-01
119 1.741186 0.510018 -1.731475 0.4315215E-01 0.1720695E+00 0.7015574E-01 0.2126082E+01 0.2278418E-01 0.4392133E-01 -0.4482528E-01 -0.9039516E-03
120 -0.572586 2.764242 -1.762932 0.1429503E+00 0.5888816E+00 0.1105047E+01 0.4573272E+01 0.2007405E-01 0.2103601E+00 -0.2734998E+00 -0.6313970E-01
121 0.058415 2.955091 -0.024253 0.5627831E-02 0.2254205E-01 0.7260636E-03 0.5443206E+00 0.2237358E+01 0.4268263E-02 -0.2901013E-02 0.1367250E-02
122 -0.565032 -1.805345 2.789629 0.1291113E+00 0.5370312E+00 0.9124460E+00 0.4232084E+01 0.1196702E-01 0.1842036E+00 -0.2341493E+00 -0.4994577E-01
123 0.100012 -2.006144 -1.057715 0.8499899E-02 0.3285720E-01 0.1790818E-02 0.7424586E+00 0.4537384E+00 0.6492662E-02 -0.4771025E-02 0.1721637E-02
125 -0.574061 -0.524330 -0.519641 0.1889221E+00 0.5100556E+00 0.1371965E+01 0.8403628E+01 0.2396628E-01 0.2636058E+00 -0.3996978E+00 -0.1360919E+00
126 -0.003769 -0.001486 2.916347 0.5732919E-02 0.2300985E-01 0.7396019E-03 0.5499533E+00 0.2765862E+01 0.4362239E-02 -0.2972016E-02 0.1390223E-02
128 0.499729 1.685668 -1.703410 0.4711776E-01 0.1945634E+00 0.9277495E-01 0.2177006E+01 0.8526124E-02 0.5007582E-01 -0.5151077E-01 -0.1434955E-02
130 -0.076529 -3.217437 3.197072 0.2446542E+00 0.9002257E+00 0.3243134E+01 0.7325705E+01 0.2188341E-02 0.4248204E+00 -0.6245845E+00 -0.1997640E+00
131 -0.001390 -3.306156 -1.230658 0.2891723E-01 0.9202478E-01 0.3461900E-01 0.2040028E+01 0.4856930E-02 0.2315968E-01 -0.2331316E-01 -0.1534816E-03
132 0.498762 -1.761515 1.703091 0.4972729E-01 0.2010855E+00 0.1002982E+00 0.2304396E+01 0.1506390E-01 0.5282178E-01 -0.5537217E-01 -0.2550399E-02
135 0.540120 1.827576 2.750474 0.1258387E+00 0.5278532E+00 0.8534549E+00 0.4125317E+01 0.1092156E-01 0.1787073E+00 -0.2254512E+00 -0.4674396E-01
136 -0.087776 3.144773 -3.155999 0.2336813E+00 0.8492128E+00 0.2913710E+01 0.7193993E+01 0.7323338E-03 0.3960868E+00 -0.5798703E+00 -0.1837836E+00
137 0.074024 3.221753 3.206096 0.2333003E+00 0.8364187E+00 0.2872866E+01 0.7284194E+01 0.6295087E-02 0.3932630E+00 -0.5774213E+00 -0.1841583E+00
138 0.821678 -1.990561 2.999716 0.1386449E+00 0.5474151E+00 0.1011207E+01 0.4675231E+01 0.3604765E-01 0.1978730E+00 -0.2588923E+00 -0.6101925E-01
139 0.560791 2.813428 1.811509 0.1239238E+00 0.5159571E+00 0.8249220E+00 0.4113937E+01 0.1124063E-01 0.1744352E+00 -0.2198810E+00 -0.4544588E-01
140 0.392506 -0.524682 0.427858 0.1796608E+00 0.4769875E+00 0.1227606E+01 0.8264089E+01 0.2315166E-02 0.2437424E+00 -0.3682379E+00 -0.1244955E+00
143 0.410034 0.414661 -0.493134 0.1818908E+00 0.4854998E+00 0.1267382E+01 0.8287851E+01 0.1309887E-02 0.2485729E+00 -0.3757708E+00 -0.1271979E+00
149 0.837334 1.947865 -2.953958 0.1133624E+00 0.4401814E+00 0.6303239E+00 0.4156841E+01 0.4054324E-01 0.1496038E+00 -0.1891621E+00 -0.3955839E-01
151 1.814085 2.791351 0.578812 0.1498358E+00 0.6316495E+00 0.1275050E+01 0.4611366E+01 0.1482109E-01 0.2266402E+00 -0.2953680E+00 -0.6872783E-01
152 1.172504 -2.305569 -1.986372 0.4789166E-01 0.1268299E+00 0.9483589E-01 0.3431558E+01 0.1258614E-01 0.3927265E-01 -0.4683783E-01 -0.7565182E-02
153 1.175348 -1.786061 -2.557843 0.3051885E+00 -0.1516876E+01 0.5128756E+01 -0.6284584E+01 0.3573379E-02 0.1443930E+00 -0.6680051E+00 -0.5236121E+00
156 1.667189 -1.770286 0.470778 0.4675778E-01 0.1866421E+00 0.8579442E-01 0.2240579E+01 0.1109475E-01 0.4853144E-01 -0.5040236E-01 -0.1870920E-02
157 0.839196 2.945450 -1.968818 0.1288181E+00 0.5059864E+00 0.8463150E+00 0.4474752E+01 0.5241931E-01 0.1786712E+00 -0.2308458E+00 -0.5217461E-01
158 1.953856 -3.013201 0.828214 0.1236235E+00 0.4800487E+00 0.7790282E+00 0.4403818E+01 0.2169643E-01 0.1680934E+00 -0.2161747E+00 -0.4808123E-01
159 1.785753 -2.838886 -0.612331 0.2048555E+00 0.7963532E+00 0.2310259E+01 0.6160085E+01 0.4789070E-02 0.3371257E+00 -0.4751630E+00 -0.1380374E+00
160 1.716418 1.699147 -0.513507 0.4203405E-01 0.1664811E+00 0.6544141E-01 0.2103376E+01 0.1315722E-01 0.4233737E-01 -0.4305445E-01 -0.7170863E-03
163 1.949438 -0.863008 3.007135 0.1422729E+00 0.5592801E+00 0.1068076E+01 0.4777354E+01 0.3567630E-01 0.2045416E+00 -0.2692632E+00 -0.6472161E-01
164 1.926459 -0.607900 -2.807940 0.1553094E+00 0.5930604E+00 0.1275459E+01 0.5214071E+01 0.1119879E+00 0.2276876E+00 -0.3071100E+00 -0.7942244E-01
165 1.690175 -0.573464 1.711073 0.4215073E-01 0.1681952E+00 0.6611490E-01 0.2091581E+01 0.3766631E-01 0.4269062E-01 -0.4333243E-01 -0.6418098E-03
166 2.020041 0.831351 -2.991502 0.1529809E+00 0.5988866E+00 0.1248135E+01 0.5034973E+01 0.4779334E-01 0.2254552E+00 -0.3011887E+00 -0.7573354E-01
167 2.776488 -1.815574 -0.594062 0.1415243E+00 0.5834227E+00 0.1104573E+01 0.4539571E+01 0.1237257E-01 0.2075908E+00 -0.2693260E+00 -0.6173514E-01
168 1.997792 2.964794 -0.840312 0.1397342E+00 0.5484838E+00 0.1024715E+01 0.4727378E+01 0.3575663E-01 0.1994511E+00 -0.2617812E+00 -0.6233010E-01
169 2.958286 -0.866282 2.001369 0.1663254E+00 0.6524906E+00 0.1491865E+01 0.5312551E+01 0.5056076E-01 0.2531813E+00 -0.3432400E+00 -0.9005868E-01
170 2.771998 0.551167 1.815309 0.1329742E+00 0.5573516E+00 0.9822772E+00 0.4283147E+01 0.1279814E-01 0.1923594E+00 -0.2453809E+00 -0.5302149E-01
171 2.828851 -0.556002 -1.797757 0.1343943E+00 0.5540418E+00 0.9844966E+00 0.4385700E+01 0.1576169E-01 0.1935845E+00 -0.2486586E+00 -0.5507407E-01
172 3.170545 0.036767 3.215016 0.2443483E+00 0.8876572E+00 0.3204719E+01 0.7413959E+01 0.6381735E-02 0.4221534E+00 -0.6223925E+00 -0.2002391E+00
173 2.960561 0.027857 0.001946 0.5489431E-02 0.2204883E-01 0.6732272E-03 0.5338754E+00 0.3548937E+01 0.4165277E-02 -0.2818346E-02 0.1346930E-02
174 3.024757 0.854886 -1.969919 0.1371101E+00 0.5541089E+00 0.1009848E+01 0.4533850E+01 0.2948606E-01 0.1970284E+00 -0.2555296E+00 -0.5850120E-01
175 3.161827 -3.232342 -0.104766 0.2397674E+00 0.8803990E+00 0.3100993E+01 0.7242977E+01 0.1161870E-01 0.4124294E+00 -0.6047590E+00 -0.1923296E+00
176 3.283440 -0.010873 -3.195212 0.2439474E+00 0.8870644E+00 0.3193791E+01 0.7398634E+01 0.2750769E-02 0.4213051E+00 -0.6208441E+00 -0.1995390E+00
177 3.204791 3.196567 0.086560 0.2454539E+00 0.8914700E+00 0.3236717E+01 0.7438005E+01 0.1419564E-02 0.4248599E+00 -0.6268523E+00 -0.2019924E+00
178 3.001935 1.982139 -0.818144 0.1432167E+00 0.5689254E+00 0.1094276E+01 0.4748398E+01 0.3152466E-01 0.2073827E+00 -0.2725341E+00 -0.6515139E-01
179 -2.979911 0.885445 2.060195 0.1391968E+00 0.5499540E+00 0.1020743E+01 0.4684563E+01 0.4603328E-01 0.1990046E+00 -0.2605207E+00 -0.6151608E-01
180 -0.585755 1.772020 -2.731967 0.1369941E+00 0.5862229E+00 0.1044509E+01 0.4279438E+01 0.2182560E-01 0.2022332E+00 -0.2579106E+00 -0.5567745E-01
181 -1.805890 0.450280 -2.842724 0.1232991E+00 0.5068613E+00 0.8114189E+00 0.4152635E+01 0.1368901E-01 0.1721773E+00 -0.2176393E+00 -0.4546199E-01
182 -0.844278 -3.489268 -1.278568 0.3183494E+00 -0.1654916E+01 0.5683548E+01 -0.6180315E+01 0.2341028E-02 0.1503432E+00 -0.7144155E+00 -0.5640723E+00
183 1.783128 0.543959 2.751715 0.1394012E+00 0.5849128E+00 0.1081500E+01 0.4415360E+01 0.1201519E-01 0.2050938E+00 -0.2639595E+00 -0.5886564E-01
184 2.783637 1.802053 0.589595 0.1484980E+00 0.6250237E+00 0.1249380E+01 0.4591111E+01 0.1156955E-01 0.2237353E+00 -0.2912148E+00 -0.6747942E-01
185 2.929219 -2.003512 0.821056 0.1033866E+00 0.4114023E+00 0.5306168E+00 0.3814641E+01 0.1852874E-02 0.1339567E+00 -0.1650628E+00 -0.3110614E-01
186 -3.243687 0.041030 -3.216604 0.2256747E+00 0.8281076E+00 0.2722046E+01 0.6960886E+01 0.1958428E-01 0.3781997E+00 -0.5493725E+00 -0.1711728E+00
187 -3.167402 -0.049929 3.246886 0.2441897E+00 0.9016647E+00 0.3241057E+01 0.7290889E+01 0.1472651E-02 0.4241915E+00 -0.6229668E+00 -0.1987753E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.188868 1.107333 -1.109132 0.5258659E-02 0.2013745E-01 0.1474499E-03 0.5441689E+00 -0.3053700E+00 0.3812833E-02 -0.2591302E-02 0.1221530E-02
75 -1.130882 -1.109854 1.160601 0.5610488E-02 0.2191259E-01 0.1729387E-03 0.5570837E+00 -0.1538976E+00 0.4160730E-02 -0.2843312E-02 0.1317418E-02
79 -2.368799 -0.005610 -0.047382 0.5044262E-02 0.2060674E-01 0.2131215E-03 0.4961350E+00 -0.5460130E+00 0.3860445E-02 -0.2569206E-02 0.1291240E-02
88 2.289280 -0.024314 0.040515 0.4450257E-02 0.1823222E-01 0.1437878E-03 0.4550742E+00 -0.2656143E+00 0.3384412E-02 -0.2210769E-02 0.1173643E-02
89 -1.943337 1.976846 1.988029 0.1208597E-01 0.5601277E-01 0.1517572E-02 0.7830603E+00 -0.9469391E+00 0.1116302E-01 -0.8322846E-02 0.2840174E-02
92 -0.003237 2.281311 0.045189 0.4510438E-02 0.1839481E-01 0.1486300E-03 0.4612635E+00 -0.3751370E+00 0.3419337E-02 -0.2239972E-02 0.1179365E-02
100 -0.099609 -2.405718 -0.103764 0.4202323E-02 0.1691645E-01 0.1355371E-03 0.4457790E+00 -0.3209789E+00 0.3133617E-02 -0.2038121E-02 0.1095496E-02
102 1.001114 -1.142666 -1.208847 0.4638388E-02 0.1807478E-01 0.1449929E-03 0.4918340E+00 -0.5053008E+00 0.3382871E-02 -0.2247048E-02 0.1135824E-02
109 -0.001429 -0.021981 2.280655 0.4777264E-02 0.1954439E-01 0.1709613E-03 0.4777745E+00 -0.2774398E+00 0.3646474E-02 -0.2406851E-02 0.1239624E-02
127 -0.314986 -0.582717 -2.868773 0.3252718E-02 0.1284748E-01 0.1141628E-03 0.3830063E+00 -0.6748633E+00 0.2346275E-02 -0.1480679E-02 0.8655956E-03
147 1.068974 1.098688 1.059900 0.4629451E-02 0.1821657E-01 0.1225543E-03 0.4864396E+00 -0.2672862E+00 0.3405315E-02 -0.2256487E-02 0.1148829E-02
162 1.945538 1.912337 -1.935837 0.1222133E-01 0.5744925E-01 0.1562373E-02 0.7777848E+00 -0.9332023E+00 0.1143667E-01 -0.8511033E-02 0.2925639E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 132 1 13 2.372139 2.373769 30
2 122 1 24 1.972779 1.973128 28
3 116 1 26 1.902176 1.902671 27
4 138 1 33 1.954661 1.955303 28
5 115 1 39 1.916780 1.917409 26
6 130 1 41 1.736125 1.736130 22
7 140 2 13 1.713806 1.713826 22
8 125 2 14 1.691350 1.691387 23
9 143 2 15 1.708383 1.708403 22
10 111 2 16 1.711115 1.711130 23
11 128 3 15 2.376661 2.378256 30
12 180 3 23 1.921504 1.921994 27
13 120 3 25 1.909343 1.909996 27
14 149 3 34 2.014356 2.015221 26
15 157 3 40 1.961174 1.961977 26
16 136 3 43 1.726720 1.726739 24
17 117 4 16 2.440208 2.441981 32
18 135 4 22 1.959474 1.960097 28
19 139 4 27 1.964439 1.964987 26
20 118 4 35 1.969548 1.970275 27
21 107 4 38 1.877380 1.878030 26
22 137 4 44 1.727532 1.727547 24
23 156 5 13 2.398075 2.399664 27
24 167 5 18 1.936917 1.937299 25
25 159 5 28 1.803556 1.803676 25
26 185 5 29 2.074068 2.074616 28
27 158 5 39 2.001281 2.001917 24
28 175 5 45 1.743991 1.744012 24
29 160 6 15 2.441673 2.443438 27
30 184 6 20 1.916269 1.916703 28
31 151 6 27 1.913111 1.913597 26
32 178 6 31 1.941586 1.942210 27
33 168 6 40 1.953009 1.953626 25
34 177 6 46 1.735123 1.735127 22
35 66 7 16 2.401105 2.402760 30
36 68 7 19 1.795016 1.795353 24
37 90 7 25 1.983644 1.984180 27
38 65 7 32 1.961262 1.961995 27
39 93 7 38 2.091052 2.091829 30
40 67 7 47 1.733892 1.733919 24
41 85 8 14 2.329104 2.331233 30
42 72 8 17 1.938847 1.939352 27
43 84 8 26 1.986501 1.986901 27
44 62 8 30 1.915978 1.916666 27
45 83 8 37 1.934613 1.935919 27
46 60 8 48 1.735529 1.735543 22
47 95 9 14 2.354622 2.357082 30
48 80 9 19 2.285616 2.286087 29
49 181 9 23 1.965277 1.965817 26
50 76 9 30 1.991528 1.992361 27
51 94 9 36 1.737731 1.737758 24
52 186 9 49 1.740381 1.740417 24
53 112 10 16 2.360884 2.362555 30
54 61 10 17 1.949783 1.950203 27
55 97 10 24 1.909487 1.909968 28
56 179 10 32 1.954268 1.954910 27
57 82 10 35 1.934543 1.935144 28
58 187 10 50 1.736796 1.736804 24
59 165 11 13 2.440739 2.442386 27
60 170 11 20 1.959366 1.959761 24
61 183 11 22 1.942416 1.942891 27
62 169 11 29 1.884419 1.884935 24
63 163 11 33 1.944243 1.944837 25
64 172 11 51 1.736845 1.736853 25
65 119 12 15 2.430405 2.431949 29
66 171 12 18 1.957721 1.958222 27
67 164 12 21 1.915321 1.916628 25
68 174 12 31 1.957387 1.957987 29
69 166 12 34 1.917057 1.917658 24
70 176 12 42 1.737493 1.737499 23
71 110 14 21 3.173055 3.211286 35
72 123 14 28 3.058068 3.062728 35
73 73 17 19 3.207515 3.225219 35
74 173 18 20 3.256684 3.262109 35
75 77 21 36 3.254346 3.259524 35
76 153 21 52 1.008870 1.008962 18
77 126 22 24 3.235161 3.240756 35
78 121 25 27 3.232611 3.240289 35
79 152 28 52 1.676965 1.681095 24
80 131 28 53 1.866012 1.866821 27
81 182 37 53 0.997563 0.997687 23

Timing

Factor
Cpu 242729.67
System 454.96
Elapsed 244375.44


Report data Creative Commons License
This HTML file Creative Commons License