GENERAL INFO

Title: /AsMoW As01Mo08W04O40-2H-iso-818220
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115786
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo8O40W4
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: -1
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 0.77
System 0.05
Elapsed 3.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.08
Elapsed 2.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.08
Elapsed 3.85

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 2.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.78

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -375.3360 eV
Kinetic Energy 406.4750 eV
Coulomb (Steric+OrbInt) Energy -130.9746 eV
XC Energy -341.3606 eV
Solvation -2.0051 eV
Total Bonding Energy -443.2013 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000085171
Orthogonalized Fragments: 0.00041259381747
SCF: 0.00022332279309

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
-2.01489200 -0.01898135 -2.73327511 3.39572420

Quadrupole moment

XX YY ZZ XY XZ YZ
19.70602149 -61.15548399 13.91870580 21.72556441 -10.42834873 -41.43158590

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.217633 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.980 41.192 230.550 320.722
Internal Energy (kcal.mol-1): 0.889 0.889 136.096 137.873
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 227.149 233.111
G (kJ.mol-1 // kcal.mol-1) -42583.2 // -10177.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.127693 -2.541585 2.582402
W -0.064480 -2.558337 -2.526902
W -2.547100 0.085752 2.548468
W 2.577535 -0.097745 2.568322
Mo 0.070824 2.602167 -2.531685
Mo -0.091661 2.544890 2.580849
Mo 2.550613 -2.507381 0.108019
Mo 2.551567 2.576861 -0.091579
Mo -2.569504 2.529973 0.120098
Mo -2.533057 -2.568163 -0.094899
Mo -2.504368 -0.168418 -2.608767
Mo 2.549875 0.212882 -2.620732
O 1.002176 -0.968627 0.960824
O -0.943030 -0.994329 -0.992991
O 0.987428 1.001486 -0.991097
O -0.984516 0.972429 0.954359
O -3.003646 -1.121694 1.142392
O 2.999511 -1.214390 -1.083102
O -2.931017 1.211302 -1.134554
O 2.996376 1.148519 1.177137
O 1.186246 -1.177410 -2.934060
O 1.167708 1.185749 3.020519
O -1.107282 1.146781 -2.989362
O -1.160119 -1.135078 3.012749
O -1.135578 3.052476 -1.147299
O -1.155305 -2.980292 1.183253
O 1.155709 3.015547 1.138103
O 1.132548 -3.036339 -1.065169
O 3.400536 -1.530402 1.557225
O -3.386801 -1.470300 -1.524100
O 3.440821 1.462804 -1.495902
O -3.408522 1.539384 1.494422
O 1.490521 -1.469059 3.434023
O 1.550045 1.525467 -3.473155
O -1.533740 1.545672 3.382989
O -1.476875 -1.546049 -3.449122
O -1.520687 -3.399693 -1.523974
O -1.522782 3.387986 1.436039
O 1.519425 -3.371681 1.535632
O 1.575005 3.395559 -1.561833
O -0.182480 -3.739732 3.771541
O 0.286824 -3.774181 -3.689134
O -0.239307 3.774816 -3.733714
O 0.181877 3.780795 3.724022
O 3.848612 -3.793085 -0.239195
O 3.759011 3.744462 0.217539
O -3.826445 3.846364 -0.240361
O -3.742250 -3.732536 0.212298
O -3.701621 0.211671 -3.763678
O -3.759668 -0.200527 3.730831
O 3.774340 0.211760 3.760046
O 3.767948 -0.202220 -3.744345
As 0.016069 0.012092 -0.029710
H -4.463791 3.738559 -0.983828
H 3.828789 -4.636752 0.270447

Total CPs

Type CP Number
3,-3 55
3,+1 38
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.127693 -2.541585 2.582402 0.4361414E+07
2 -0.064480 -2.558337 -2.526902 0.4361413E+07
3 -2.547100 0.085752 2.548468 0.4361413E+07
4 2.577535 -0.097745 2.568322 0.4361413E+07
5 0.070824 2.602167 -2.531685 0.1240647E+06
6 -0.091661 2.544890 2.580849 0.1240647E+06
7 2.550613 -2.507381 0.108019 0.1240648E+06
8 2.551567 2.576861 -0.091579 0.1240647E+06
9 -2.569504 2.529973 0.120098 0.1240648E+06
10 -2.533057 -2.568163 -0.094899 0.1240647E+06
11 -2.504368 -0.168418 -2.608767 0.1240647E+06
12 2.549875 0.212882 -2.620732 0.1240647E+06
13 1.002176 -0.968627 0.960824 0.3190313E+03
14 -0.943030 -0.994329 -0.992991 0.3190242E+03
15 0.987428 1.001486 -0.991097 0.3190430E+03
16 -0.984516 0.972429 0.954359 0.3190413E+03
17 -3.003646 -1.121694 1.142392 0.3189532E+03
18 2.999511 -1.214390 -1.083102 0.3191968E+03
19 -2.931017 1.211302 -1.134554 0.3191190E+03
20 2.996376 1.148519 1.177137 0.3189550E+03
21 1.186246 -1.177410 -2.934060 0.3189385E+03
22 1.167708 1.185749 3.020519 0.3189696E+03
23 -1.107282 1.146781 -2.989362 0.3190272E+03
24 -1.160119 -1.135078 3.012749 0.3188858E+03
25 -1.135578 3.052476 -1.147299 0.3190751E+03
26 -1.155305 -2.980292 1.183253 0.3189544E+03
27 1.155709 3.015547 1.138103 0.3190343E+03
28 1.132548 -3.036339 -1.065169 0.3189912E+03
29 3.400536 -1.530402 1.557225 0.3190840E+03
30 -3.386801 -1.470300 -1.524100 0.3191516E+03
31 3.440821 1.462804 -1.495902 0.3191487E+03
32 -3.408522 1.539384 1.494422 0.3191092E+03
33 1.490521 -1.469059 3.434023 0.3189957E+03
34 1.550045 1.525467 -3.473155 0.3191816E+03
35 -1.533740 1.545672 3.382989 0.3190779E+03
36 -1.476875 -1.546049 -3.449122 0.3190887E+03
37 -1.520687 -3.399693 -1.523974 0.3190843E+03
38 -1.522782 3.387986 1.436039 0.3191879E+03
39 1.519425 -3.371681 1.535632 0.3190909E+03
40 1.575005 3.395559 -1.561833 0.3191455E+03
41 -0.182480 -3.739732 3.771541 0.3194603E+03
42 0.286824 -3.774181 -3.689134 0.3194572E+03
43 -0.239307 3.774816 -3.733714 0.3196046E+03
44 0.181877 3.780795 3.724022 0.3196130E+03
45 3.848612 -3.793085 -0.239195 0.3188419E+03
46 3.759011 3.744462 0.217539 0.3195988E+03
47 -3.826445 3.846364 -0.240361 0.3188349E+03
48 -3.742250 -3.732536 0.212298 0.3196022E+03
49 -3.701621 0.211671 -3.763678 0.3196114E+03
50 -3.759668 -0.200527 3.730831 0.3194560E+03
51 3.774340 0.211760 3.760046 0.3194567E+03
52 3.767948 -0.202220 -3.744345 0.3196024E+03
53 0.016069 0.012092 -0.029710 0.4276080E+05
54 -4.463791 3.738559 -0.983828 0.4422330E+00
55 3.828789 -4.636752 0.270447 0.4417527E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.519403 0.520107 -1.665841 0.9348545E-02 0.3602186E-01 0.1098351E-02 0.7936343E+00 -0.1518721E+01 0.7194817E-02 -0.5384170E-02 0.1810647E-02
63 -2.175255 1.116802 1.323610 0.2848715E-01 0.1151572E+00 0.1839322E-01 0.1590024E+01 -0.4408563E+01 0.2682214E-01 -0.2485499E-01 0.1967152E-02
66 -2.875934 -0.170619 -0.221698 0.5061323E-02 0.2131052E-01 0.4458097E-03 0.4824577E+00 -0.1818569E+01 0.3980145E-02 -0.2632662E-02 0.1347484E-02
69 -1.276675 -1.166323 -2.195533 0.2805160E-01 0.1133311E+00 0.1802506E-01 0.1574684E+01 -0.4941756E+01 0.2632437E-01 -0.2431598E-01 0.2008396E-02
70 -1.657274 -0.548820 0.488397 0.8774991E-02 0.3417446E-01 0.9435304E-03 0.7527591E+00 -0.1460651E+01 0.6767624E-02 -0.4991633E-02 0.1775991E-02
73 -1.748592 -1.721456 1.743502 0.1227014E-01 0.6217788E-01 0.2575090E-02 0.7234248E+00 -0.1252722E+01 0.1223719E-01 -0.8929909E-02 0.3307281E-02
75 0.546080 0.552041 1.660246 0.8194925E-02 0.3147400E-01 0.7976326E-03 0.7292943E+00 -0.1455664E+01 0.6202076E-02 -0.4535651E-02 0.1666425E-02
76 -1.692921 1.773190 -1.747754 0.1216885E-01 0.6100382E-01 0.2503153E-02 0.7272300E+00 -0.1264868E+01 0.1201580E-01 -0.8780636E-02 0.3235160E-02
77 -1.633086 0.506825 -0.595953 0.8885887E-02 0.3528849E-01 0.1038045E-02 0.7444143E+00 -0.1496998E+01 0.6975968E-02 -0.5129812E-02 0.1846155E-02
79 -0.178582 2.942863 0.181043 0.5375976E-02 0.2252817E-01 0.5340800E-03 0.5046414E+00 -0.2135791E+01 0.4228388E-02 -0.2824734E-02 0.1403654E-02
80 1.670684 0.555543 0.514405 0.8921459E-02 0.3456197E-01 0.9811366E-03 0.7651403E+00 -0.1480412E+01 0.6862193E-02 -0.5083894E-02 0.1778299E-02
81 -0.533417 1.694830 -0.541261 0.8558296E-02 0.3330773E-01 0.8932502E-03 0.7408215E+00 -0.1455959E+01 0.6579417E-02 -0.4831901E-02 0.1747516E-02
84 -0.246588 -2.898559 -0.188042 0.5647043E-02 0.2395658E-01 0.5693458E-03 0.5150984E+00 -0.1859343E+01 0.4506929E-02 -0.3024714E-02 0.1482215E-02
86 -2.139469 -1.383345 -1.079634 0.2771002E-01 0.1119366E+00 0.1691518E-01 0.1562077E+01 -0.3769338E+01 0.2594166E-01 -0.2389918E-01 0.2042481E-02
87 -0.135129 -0.180247 -2.830367 0.5358040E-02 0.2195634E-01 0.5329002E-03 0.5149082E+00 -0.2820803E+01 0.4130452E-02 -0.2771820E-02 0.1358632E-02
96 -0.508662 -0.539130 1.654510 0.8434697E-02 0.3266095E-01 0.8484837E-03 0.7373949E+00 -0.1442358E+01 0.6446992E-02 -0.4728747E-02 0.1718245E-02
97 -0.135332 0.166131 2.891050 0.5125585E-02 0.2103463E-01 0.5149756E-03 0.4991724E+00 -0.3550263E+01 0.3943268E-02 -0.2627878E-02 0.1315390E-02
99 -0.514300 -1.659812 0.533133 0.8654100E-02 0.3361358E-01 0.9137970E-03 0.7478277E+00 -0.1461523E+01 0.6649646E-02 -0.4895896E-02 0.1753750E-02
103 -1.370300 -2.166414 -1.071948 0.2894826E-01 0.1179288E+00 0.1862955E-01 0.1594767E+01 -0.3625513E+01 0.2749101E-01 -0.2549982E-01 0.1991194E-02
104 2.178638 -1.126476 1.335778 0.2941656E-01 0.1199780E+00 0.2055595E-01 0.1610019E+01 -0.5752848E+01 0.2804497E-01 -0.2609542E-01 0.1949546E-02
105 0.186090 -2.907961 0.249530 0.5739340E-02 0.2430067E-01 0.6296917E-03 0.5217128E+00 -0.2239039E+01 0.4578360E-02 -0.3081553E-02 0.1496807E-02
106 -1.016652 2.155587 1.414878 0.2745547E-01 0.1113256E+00 0.1496811E-01 0.1546677E+01 -0.2475254E+01 0.2572863E-01 -0.2362586E-01 0.2102771E-02
107 0.111166 -0.081008 2.904469 0.5139222E-02 0.2087061E-01 0.5288044E-03 0.5053283E+00 -0.5222865E+01 0.3917873E-02 -0.2618093E-02 0.1299780E-02
110 0.522842 1.677003 0.533891 0.8751493E-02 0.3363737E-01 0.9358962E-03 0.7613681E+00 -0.1488847E+01 0.6673329E-02 -0.4937316E-02 0.1736013E-02
111 0.228384 2.910543 -0.224929 0.5380031E-02 0.2252033E-01 0.5318494E-03 0.5054516E+00 -0.2149798E+01 0.4227678E-02 -0.2825273E-02 0.1402405E-02
112 0.536871 -1.674339 -0.512650 0.9235344E-02 0.3673389E-01 0.1056430E-02 0.7626082E+00 -0.1424883E+01 0.7289546E-02 -0.5395621E-02 0.1893925E-02
121 0.580933 -0.514168 -1.640894 0.9550738E-02 0.3700018E-01 0.1157874E-02 0.8007019E+00 -0.1517701E+01 0.7401118E-02 -0.5552191E-02 0.1848927E-02
126 0.244728 0.198096 -2.835560 0.5284414E-02 0.2179632E-01 0.4794699E-03 0.5068641E+00 -0.1959035E+01 0.4093043E-02 -0.2737007E-02 0.1356036E-02
130 1.686999 -0.494898 -0.586427 0.8631547E-02 0.3401597E-01 0.9664666E-03 0.7357745E+00 -0.1499743E+01 0.6712165E-02 -0.4920338E-02 0.1791827E-02
131 1.747995 -1.775202 -1.679569 0.1226203E-01 0.6150006E-01 0.2566937E-02 0.7305922E+00 -0.1278932E+01 0.1212216E-01 -0.8869294E-02 0.3252861E-02
132 1.132402 2.180561 -1.364542 0.2854331E-01 0.1172878E+00 0.1997560E-01 0.1566274E+01 -0.7516823E+01 0.2720233E-01 -0.2508272E-01 0.2119617E-02
134 2.913132 0.174417 -0.183381 0.4930434E-02 0.2069717E-01 0.4190515E-03 0.4755295E+00 -0.1806467E+01 0.3859616E-02 -0.2544940E-02 0.1314676E-02
135 1.092561 1.405471 -2.206668 0.2575104E-01 0.1012656E+00 0.1335522E-01 0.1528067E+01 -0.3148883E+01 0.2332513E-01 -0.2133385E-01 0.1991273E-02
138 1.738675 1.764161 1.746033 0.1209605E-01 0.6128248E-01 0.2495086E-02 0.7167204E+00 -0.1243439E+01 0.1204385E-01 -0.8767073E-02 0.3276773E-02
141 1.240123 -1.194087 2.171032 0.2818945E-01 0.1148136E+00 0.1940277E-01 0.1567102E+01 -0.8979561E+01 0.2663247E-01 -0.2456153E-01 0.2070940E-02
149 2.186845 1.371878 -1.083913 0.2782285E-01 0.1128430E+00 0.1740437E-01 0.1560059E+01 -0.4094216E+01 0.2614224E-01 -0.2407373E-01 0.2068509E-02
159 -1.097304 1.367517 2.143097 0.2784216E-01 0.1126163E+00 0.1771482E-01 0.1565009E+01 -0.4727254E+01 0.2611294E-01 -0.2407181E-01 0.2041130E-02
163 1.125185 -2.143157 1.348229 0.2958877E-01 0.1212732E+00 0.2079102E-01 0.1608397E+01 -0.5274332E+01 0.2833951E-01 -0.2636072E-01 0.1978790E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.745166 1.726549 0.527150 0.4645620E-01 0.1921740E+00 0.8665438E-01 0.2152739E+01 0.2360380E-01 0.4926651E-01 -0.5048953E-01 -0.1223019E-02
58 -3.244706 3.205444 -0.095140 0.1666398E+00 0.6302498E+00 0.1460828E+01 0.5517363E+01 0.1257527E+00 0.2499298E+00 -0.3422972E+00 -0.9236739E-01
59 -3.180812 -3.191665 0.068716 0.2467203E+00 0.8750333E+00 0.3218632E+01 0.7642993E+01 0.9498150E-03 0.4245003E+00 -0.6302422E+00 -0.2057420E+00
60 -2.774299 -0.558345 1.794451 0.1513626E+00 0.6353163E+00 0.1298464E+01 0.4662878E+01 0.9991638E-02 0.2293195E+00 -0.2998099E+00 -0.7049040E-01
62 -2.960887 -1.976421 -0.845481 0.1191057E+00 0.4599392E+00 0.7054037E+00 0.4319833E+01 0.2920740E-01 0.1594424E+00 -0.2039000E+00 -0.4445760E-01
64 -2.987217 0.855871 1.980572 0.1254749E+00 0.5023413E+00 0.8290255E+00 0.4313956E+01 0.3837609E-01 0.1740185E+00 -0.2224517E+00 -0.4843316E-01
65 -2.763387 -1.801094 0.556806 0.1247024E+00 0.5244231E+00 0.8426503E+00 0.4089996E+01 0.3238358E-02 0.1767742E+00 -0.2224426E+00 -0.4566842E-01
67 -2.950943 -0.855964 -2.020627 0.1461558E+00 0.5717074E+00 0.1111580E+01 0.4888020E+01 0.6489477E-01 0.2117228E+00 -0.2805187E+00 -0.6879593E-01
71 -3.145515 0.034874 -3.226806 0.2466485E+00 0.8810934E+00 0.3233889E+01 0.7586744E+01 0.4920782E-02 0.4253751E+00 -0.6304769E+00 -0.2051018E+00
72 -2.709488 0.551571 -1.831808 0.9719778E-01 0.3989112E+00 0.4794292E+00 0.3549476E+01 0.2131352E-01 0.1254821E+00 -0.1512364E+00 -0.2575430E-01
74 -3.204382 -0.068825 3.189253 0.2573557E+00 0.9323309E+00 0.3574281E+01 0.7696015E+01 0.2575082E-02 0.4543565E+00 -0.6756303E+00 -0.2212738E+00
78 -2.738534 1.823675 -0.545683 0.1627834E+00 0.6854039E+00 0.1491533E+01 0.4879218E+01 0.1927895E-01 0.2535771E+00 -0.3358033E+00 -0.8222615E-01
82 -1.985463 -2.985726 -0.849574 0.1360618E+00 0.5343862E+00 0.9567106E+00 0.4641429E+01 0.5013964E-01 0.1924108E+00 -0.2512251E+00 -0.5881430E-01
83 -1.801892 -2.767584 0.580550 0.1365235E+00 0.5764122E+00 0.1028556E+01 0.4327387E+01 0.1441276E-01 0.2000003E+00 -0.2558976E+00 -0.5589727E-01
85 -1.703483 -1.746480 -0.535751 0.4289723E-01 0.1818481E+00 0.7638418E-01 0.1991987E+01 0.1312479E-01 0.4540131E-01 -0.4534059E-01 0.6071324E-04
88 -1.807249 2.785543 -0.545443 0.1186198E+00 0.4887079E+00 0.7367191E+00 0.4037931E+01 0.2500749E-01 0.1636750E+00 -0.2051731E+00 -0.4149804E-01
89 -1.996533 2.959926 0.817269 0.1550945E+00 0.5978502E+00 0.1244867E+01 0.5160375E+01 0.3653380E-01 0.2281888E+00 -0.3069151E+00 -0.7872629E-01
90 -1.764053 0.526640 -2.789279 0.1264286E+00 0.5274190E+00 0.8589497E+00 0.4161016E+01 0.1372720E-01 0.1793448E+00 -0.2268348E+00 -0.4749004E-01
92 -1.728292 0.520721 1.713734 0.4630145E-01 0.1866747E+00 0.8444917E-01 0.2203867E+01 0.2164105E-01 0.4825437E-01 -0.4984007E-01 -0.1585700E-02
93 -1.996882 0.860698 2.972516 0.1358449E+00 0.5353292E+00 0.9686959E+00 0.4620948E+01 0.2747735E-01 0.1922936E+00 -0.2507548E+00 -0.5846125E-01
94 -1.689076 -0.569987 -1.764728 0.4470027E-01 0.1900848E+00 0.8449941E-01 0.2041030E+01 0.1875702E-01 0.4784616E-01 -0.4817113E-01 -0.3249620E-03
102 0.003421 -2.914379 0.067008 0.5809416E-02 0.2350202E-01 0.8013364E-03 0.5504638E+00 0.1555446E+01 0.4456046E-02 -0.3036586E-02 0.1419460E-02
108 0.025016 2.934369 -0.022319 0.5460015E-02 0.2190238E-01 0.6883581E-03 0.5326535E+00 0.1722218E+01 0.4136496E-02 -0.2797397E-02 0.1339099E-02
109 -0.841798 2.971589 1.969456 0.1118845E+00 0.4383822E+00 0.6242851E+00 0.4083604E+01 0.5072660E-01 0.1476545E+00 -0.1857135E+00 -0.3805895E-01
113 -0.836862 -2.986648 -1.981036 0.1379801E+00 0.5419889E+00 0.9997188E+00 0.4684359E+01 0.2990543E-01 0.1961178E+00 -0.2567383E+00 -0.6062054E-01
114 -0.554146 -2.758250 1.834419 0.1366122E+00 0.5745446E+00 0.1041824E+01 0.4346154E+01 0.1238244E-01 0.1998016E+00 -0.2559670E+00 -0.5616541E-01
115 -0.815109 -2.009456 -2.997440 0.1342299E+00 0.5283083E+00 0.9440248E+00 0.4589948E+01 0.2960955E-01 0.1890892E+00 -0.2461013E+00 -0.5701212E-01
116 -0.529954 1.725719 1.733441 0.4108656E-01 0.1716556E+00 0.6797865E-01 0.1963909E+01 0.2495902E-01 0.4265577E-01 -0.4239764E-01 0.2581321E-03
117 -0.853954 2.004207 2.982951 0.1391862E+00 0.5469478E+00 0.1004791E+01 0.4709714E+01 0.5147701E-01 0.1984899E+00 -0.2602429E+00 -0.6175300E-01
118 -0.570997 2.820170 -1.796994 0.1492539E+00 0.6211369E+00 0.1235299E+01 0.4659101E+01 0.4198813E-01 0.2241036E+00 -0.2929230E+00 -0.6881940E-01
119 -0.494483 -1.737042 -1.721328 0.5092569E-01 0.2089885E+00 0.1077431E+00 0.2307025E+01 0.1638072E-01 0.5492066E-01 -0.5759418E-01 -0.2673527E-02
120 -0.556316 -1.790556 2.795459 0.1339334E+00 0.5671791E+00 0.1008040E+01 0.4259654E+01 0.1211768E-01 0.1951960E+00 -0.2485972E+00 -0.5340120E-01
122 -0.444916 -0.472810 -0.494738 0.1887184E+00 0.5286756E+00 0.1437487E+01 0.8093088E+01 0.1659895E-02 0.2663884E+00 -0.4006078E+00 -0.1342195E+00
124 0.017353 0.013027 2.901608 0.5144404E-02 0.2066475E-01 0.5709560E-03 0.5112203E+00 0.6184106E+01 0.3884301E-02 -0.2602416E-02 0.1281886E-02
125 0.006225 -0.041509 -2.843445 0.5381362E-02 0.2147074E-01 0.6277393E-03 0.5303791E+00 0.2423140E+01 0.4052942E-02 -0.2738198E-02 0.1314744E-02
129 0.491283 -0.459652 0.446170 0.1822970E+00 0.4914269E+00 0.1285968E+01 0.8218388E+01 0.6198449E-02 0.2501852E+00 -0.3775137E+00 -0.1273285E+00
133 -0.466949 0.473975 0.443393 0.1851778E+00 0.5036146E+00 0.1340619E+01 0.8231831E+01 0.4552080E-02 0.2566720E+00 -0.3874404E+00 -0.1307684E+00
136 0.867662 -2.969679 2.016707 0.1473977E+00 0.5861781E+00 0.1170088E+01 0.4835055E+01 0.5641422E-01 0.2157882E+00 -0.2850318E+00 -0.6924364E-01
137 1.734527 1.753475 -0.531969 0.4446368E-01 0.1883664E+00 0.8324634E-01 0.2041512E+01 0.1059783E-01 0.4741742E-01 -0.4774323E-01 -0.3258119E-03
139 0.847253 2.024142 -3.003304 0.1014254E+00 0.3951552E+00 0.4983443E+00 0.3846714E+01 0.1766558E-01 0.1291946E+00 -0.1596004E+00 -0.3040578E-01
140 1.749342 -1.708709 0.520577 0.4987236E-01 0.2048921E+00 0.1017341E+00 0.2272590E+01 0.9848611E-02 0.5355017E-01 -0.5587732E-01 -0.2327147E-02
142 1.986996 -0.825896 3.009276 0.1392138E+00 0.5511264E+00 0.1023938E+01 0.4675547E+01 0.2893711E-01 0.1992218E+00 -0.2606620E+00 -0.6144018E-01
143 1.828934 -0.519482 -2.767519 0.1210547E+00 0.5079171E+00 0.7894681E+00 0.4019047E+01 0.1452726E-01 0.1697088E+00 -0.2124383E+00 -0.4272953E-01
144 1.734083 0.593300 -1.768026 0.4475816E-01 0.1908358E+00 0.8524060E-01 0.2037387E+01 0.2039367E-01 0.4800624E-01 -0.4830353E-01 -0.2972841E-03
145 1.823925 0.582404 2.793626 0.1326189E+00 0.5588337E+00 0.9830407E+00 0.4252778E+01 0.1289383E-01 0.1921638E+00 -0.2446191E+00 -0.5245535E-01
146 2.008293 0.909109 -3.055793 0.1669083E+00 0.6428685E+00 0.1471619E+01 0.5423597E+01 0.7211708E-01 0.2524222E+00 -0.3441274E+00 -0.9170512E-01
147 1.794290 -2.767047 -0.511670 0.1406490E+00 0.5831219E+00 0.1072842E+01 0.4495193E+01 0.1946331E-01 0.2064056E+00 -0.2670306E+00 -0.6062507E-01
148 1.988183 -2.938271 0.862220 0.1290283E+00 0.5090263E+00 0.8551590E+00 0.4460136E+01 0.3260493E-01 0.1794347E+00 -0.2316128E+00 -0.5217809E-01
150 2.767889 -1.813108 -0.525026 0.1811837E+00 0.7513350E+00 0.1840090E+01 0.5320815E+01 0.1685189E-01 0.2917939E+00 -0.3957541E+00 -0.1039602E+00
151 2.783914 0.567256 1.823122 0.1491414E+00 0.6267883E+00 0.1257975E+01 0.4611294E+01 0.1277541E-01 0.2248941E+00 -0.2930911E+00 -0.6819701E-01
152 3.002338 0.871696 -2.010686 0.1491416E+00 0.5762492E+00 0.1152550E+01 0.5015731E+01 0.6036224E-01 0.2164712E+00 -0.2888800E+00 -0.7240886E-01
153 2.999294 -0.859520 2.020740 0.1444722E+00 0.5739064E+00 0.1119237E+01 0.4776164E+01 0.5364151E-01 0.2098624E+00 -0.2762481E+00 -0.6638575E-01
154 3.220986 -3.206515 -0.048511 0.1654997E+00 0.6207809E+00 0.1431017E+01 0.5537794E+01 0.1355058E+00 0.2467033E+00 -0.3382115E+00 -0.9150812E-01
155 2.769661 1.819001 0.575129 0.1243741E+00 0.5258606E+00 0.8426477E+00 0.4060933E+01 0.1876747E-02 0.1766220E+00 -0.2217788E+00 -0.4515682E-01
156 2.997087 1.977496 -0.830690 0.1170331E+00 0.4523179E+00 0.6788428E+00 0.4265962E+01 0.3046747E-01 0.1557851E+00 -0.1984907E+00 -0.4270563E-01
157 2.974187 -1.976520 0.876058 0.1351815E+00 0.5206828E+00 0.9244888E+00 0.4712324E+01 0.3984329E-01 0.1890149E+00 -0.2478591E+00 -0.5884419E-01
158 3.198295 3.201993 0.072948 0.2458262E+00 0.8758850E+00 0.3204477E+01 0.7589497E+01 0.1303528E-02 0.4229611E+00 -0.6269509E+00 -0.2039898E+00
160 3.202175 -0.009382 -3.221667 0.2453196E+00 0.8789300E+00 0.3201369E+01 0.7537246E+01 0.3049788E-02 0.4225180E+00 -0.6253035E+00 -0.2027855E+00
161 1.752906 -0.525140 1.727441 0.4508474E-01 0.1825025E+00 0.7929682E-01 0.2156388E+01 0.1582313E-01 0.4681484E-01 -0.4800406E-01 -0.1189218E-02
162 -4.322270 3.758571 -0.821617 0.3248216E+00 -0.1784634E+01 0.6268991E+01 -0.5926601E+01 0.2357474E-02 0.1432616E+00 -0.7326815E+00 -0.5894199E+00
164 -2.990644 1.990063 0.849199 0.1536997E+00 0.5929636E+00 0.1227750E+01 0.5125152E+01 0.4995445E-01 0.2254535E+00 -0.3026660E+00 -0.7721256E-01
165 0.865037 2.998652 -2.007990 0.1304743E+00 0.5055793E+00 0.8623291E+00 0.4574728E+01 0.4459969E-01 0.1806335E+00 -0.2348722E+00 -0.5423872E-01
166 -1.947993 -0.895722 -3.033612 0.1448355E+00 0.5630960E+00 0.1088249E+01 0.4888277E+01 0.5655925E-01 0.2085397E+00 -0.2763054E+00 -0.6776571E-01
167 0.520560 1.766276 -1.727109 0.4378718E-01 0.1839863E+00 0.7974939E-01 0.2037382E+01 0.2970204E-01 0.4628315E-01 -0.4656973E-01 -0.2865778E-03
168 0.125188 -3.217076 -3.156614 0.2568207E+00 0.9383416E+00 0.3579926E+01 0.7620244E+01 0.4531955E-02 0.4543233E+00 -0.6740611E+00 -0.2197379E+00
169 -0.039948 -3.191118 3.227027 0.2582485E+00 0.9319261E+00 0.3591665E+01 0.7743930E+01 0.1289349E-02 0.4560198E+00 -0.6790580E+00 -0.2230383E+00
170 0.574084 -2.794243 -1.747394 0.1369886E+00 0.5683673E+00 0.1040433E+01 0.4413583E+01 0.1940297E-01 0.1992502E+00 -0.2564086E+00 -0.5715841E-01
171 0.601717 -1.817303 -2.728528 0.1515071E+00 0.6429156E+00 0.1313982E+01 0.4615098E+01 0.8532819E-02 0.2307825E+00 -0.3008362E+00 -0.7005363E-01
172 0.556786 -1.718929 1.734046 0.4420135E-01 0.1780410E+00 0.7508952E-01 0.2138712E+01 0.1664317E-01 0.4553927E-01 -0.4656829E-01 -0.1029016E-02
173 0.852221 -1.958079 3.016954 0.1465391E+00 0.5788957E+00 0.1144343E+01 0.4848437E+01 0.3404621E-01 0.2134301E+00 -0.2821363E+00 -0.6870617E-01
174 0.575915 1.823125 2.794794 0.1432212E+00 0.6059977E+00 0.1144487E+01 0.4458147E+01 0.1952488E-01 0.2135674E+00 -0.2756354E+00 -0.6206798E-01
175 0.563999 2.775504 1.814875 0.1239261E+00 0.5179168E+00 0.8251000E+00 0.4098496E+01 0.3081533E-02 0.1747645E+00 -0.2200498E+00 -0.4528527E-01
176 0.053983 3.207153 3.192903 0.2473087E+00 0.8752706E+00 0.3233567E+01 0.7671316E+01 0.3191011E-03 0.4256483E+00 -0.6324790E+00 -0.2068307E+00
177 -0.094066 3.229869 -3.175733 0.2458989E+00 0.8764128E+00 0.3208849E+01 0.7588665E+01 0.2495506E-02 0.4231856E+00 -0.6272680E+00 -0.2040824E+00
178 0.484430 0.488659 -0.493585 0.1905899E+00 0.5345617E+00 0.1468109E+01 0.8136702E+01 0.1578138E-02 0.2703257E+00 -0.4070109E+00 -0.1366852E+00
179 2.023122 2.988027 -0.867187 0.1341840E+00 0.5227084E+00 0.9225047E+00 0.4636478E+01 0.4910405E-01 0.1880983E+00 -0.2455195E+00 -0.5742120E-01
180 1.810172 2.789372 0.560209 0.1414257E+00 0.5905329E+00 0.1098947E+01 0.4479709E+01 0.1853594E-01 0.2086478E+00 -0.2696624E+00 -0.6101457E-01
181 2.765624 -0.529384 -1.813323 0.7932295E-01 0.3242841E+00 0.3053189E+00 0.3111853E+01 0.1800461E-01 0.9609419E-01 -0.1111174E+00 -0.1502317E-01
182 3.226263 0.069570 3.214263 0.2577441E+00 0.9312144E+00 0.3578771E+01 0.7724638E+01 0.3100374E-02 0.4549230E+00 -0.6770424E+00 -0.2221194E+00
183 3.829422 -4.449864 0.160628 0.3242277E+00 -0.1771369E+01 0.6196717E+01 -0.5952796E+01 0.2908423E-02 0.1441301E+00 -0.7311025E+00 -0.5869724E+00
184 -1.803960 -0.565657 2.780937 0.1521391E+00 0.6443395E+00 0.1329155E+01 0.4636956E+01 0.9430392E-02 0.2318805E+00 -0.3026761E+00 -0.7079563E-01
185 -0.549526 1.828086 -2.756809 0.1361373E+00 0.5670344E+00 0.1009106E+01 0.4378235E+01 0.5778071E-02 0.1979478E+00 -0.2541370E+00 -0.5618922E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.088784 -1.097607 1.102039 0.5116265E-02 0.1985753E-01 0.1440895E-03 0.5271607E+00 -0.1373574E+00 0.3745759E-02 -0.2527136E-02 0.1218623E-02
68 -2.326699 -0.050646 -0.087398 0.4586240E-02 0.1900546E-01 0.1810116E-03 0.4590175E+00 -0.4958041E+00 0.3531070E-02 -0.2310775E-02 0.1220295E-02
91 -1.084943 1.145499 -1.112624 0.5283719E-02 0.2072389E-01 0.1579704E-03 0.5329767E+00 -0.2742712E+00 0.3914204E-02 -0.2647436E-02 0.1266768E-02
95 0.041876 0.006925 -2.339258 0.4880734E-02 0.1983674E-01 0.2071878E-03 0.4878482E+00 -0.3590341E+00 0.3709345E-02 -0.2459505E-02 0.1249840E-02
98 0.021093 0.012526 2.314631 0.4457690E-02 0.1797565E-01 0.1518615E-03 0.4628549E+00 -0.2604221E+00 0.3342614E-02 -0.2191315E-02 0.1151300E-02
100 -0.018596 2.330688 0.009841 0.4634083E-02 0.1895714E-01 0.1701369E-03 0.4682165E+00 -0.3881239E+00 0.3529359E-02 -0.2319432E-02 0.1209927E-02
101 -0.008587 -2.298312 0.037556 0.4879931E-02 0.2023934E-01 0.1886064E-03 0.4780128E+00 -0.3321361E+00 0.3776335E-02 -0.2492834E-02 0.1283501E-02
123 1.096181 1.117963 1.123879 0.5121964E-02 0.1972653E-01 0.1420570E-03 0.5316469E+00 -0.6475798E-01 0.3724737E-02 -0.2517840E-02 0.1206897E-02
127 1.154782 -1.108243 -1.083937 0.5398142E-02 0.2121678E-01 0.1661878E-03 0.5395199E+00 -0.3584869E+00 0.4013083E-02 -0.2721971E-02 0.1291112E-02
128 2.372358 0.056108 -0.067772 0.4499305E-02 0.1865212E-01 0.1782323E-03 0.4530306E+00 -0.5201089E+00 0.3460768E-02 -0.2258508E-02 0.1202261E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 172 1 13 2.422485 2.424002 27
2 120 1 24 1.954973 1.955351 28
3 114 1 26 1.948375 1.948806 28
4 173 1 33 1.932065 1.932759 26
5 136 1 39 1.929172 1.929549 27
6 169 1 41 1.716338 1.716345 22
7 119 2 14 2.360266 2.361946 30
8 171 2 21 1.907106 1.907516 25
9 170 2 28 1.948853 1.949350 25
10 115 2 36 1.967252 1.967929 27
11 113 2 37 1.958132 1.958843 28
12 168 2 42 1.718276 1.718281 23
13 167 3 15 2.403280 2.405055 27
14 185 3 23 1.927577 1.928067 25
15 118 3 25 1.890690 1.891290 27
16 139 3 34 2.057606 2.058458 27
17 165 3 40 1.957714 1.958579 25
18 177 3 43 1.707676 1.707686 21
19 116 4 16 2.432137 2.433731 30
20 174 4 22 1.904359 1.904849 25
21 175 4 27 1.964426 1.964971 25
22 117 4 35 1.929107 1.929943 28
23 109 4 38 2.017302 2.017884 28
24 176 4 44 1.705617 1.705626 20
25 140 5 13 2.343650 2.345341 32
26 150 5 18 1.814415 1.815329 27
27 147 5 28 1.914960 1.915615 28
28 157 5 29 1.943465 1.944576 25
29 148 5 39 1.961745 1.963050 26
30 154 5 45 1.859676 1.861547 25
31 137 6 15 2.395301 2.397155 31
32 155 6 20 1.961544 1.962023 25
33 180 6 27 1.911278 1.911833 25
34 156 6 31 2.001004 2.002021 25
35 179 6 40 1.945658 1.946466 25
36 158 6 46 1.707855 1.707865 21
37 57 7 16 2.373631 2.375250 27
38 78 7 19 1.855731 1.856623 24
39 88 7 25 1.983797 1.984517 24
40 164 7 32 1.890499 1.891495 24
41 89 7 38 1.887727 1.889004 27
42 58 7 47 1.855455 1.857029 23
43 85 8 14 2.410748 2.412577 27
44 65 8 17 1.960769 1.961297 25
45 83 8 26 1.923987 1.924484 25
46 62 8 30 1.994190 1.995138 25
47 82 8 37 1.938709 1.939549 25
48 59 8 48 1.706541 1.706551 21
49 94 9 14 2.393875 2.395667 30
50 72 9 19 2.063725 2.064307 25
51 90 9 23 1.956132 1.956800 26
52 67 9 30 1.910519 1.911347 24
53 166 9 36 1.913061 1.913775 24
54 71 9 49 1.706371 1.706384 20
55 92 10 16 2.401885 2.403657 30
56 60 10 17 1.908772 1.909192 25
57 184 10 24 1.905177 1.905521 25
58 64 10 32 1.991509 1.991978 23
59 93 10 35 1.963337 1.964036 28
60 74 10 50 1.717631 1.717634 21
61 161 11 13 2.413347 2.415082 27
62 151 11 20 1.914157 1.914600 25
63 145 11 22 1.959453 1.959818 27
64 153 11 29 1.937048 1.937529 25
65 142 11 33 1.952316 1.953034 28
66 182 11 51 1.717073 1.717079 23
67 144 12 15 2.391411 2.393364 30
68 181 12 18 2.145596 2.146303 27
69 143 12 21 1.972453 1.973046 27
70 152 12 31 1.902980 1.903775 26
71 146 12 34 1.857193 1.857751 25
72 160 12 52 1.708367 1.708386 22
73 129 13 53 1.707447 1.707456 22
74 122 14 53 1.691349 1.691356 22
75 178 15 53 1.687218 1.687221 23
76 133 16 53 1.700533 1.700545 22
77 125 21 23 3.265761 3.277647 35
78 124 22 24 3.287108 3.297481 35
79 108 25 27 3.236421 3.244719 35
80 102 26 28 3.208242 3.215409 35
81 183 45 55 0.985850 0.986174 21
82 162 47 54 0.985177 0.985471 21

Timing

Factor
Cpu 330744.24
System 843.14
Elapsed 333247.46


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