GENERAL INFO

Title: /AsTaW As01Ta06W06O40-1H-iso-239664300
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114742
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta6W6
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.06
Elapsed 2.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.08
Elapsed 2.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.10
Elapsed 3.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 2.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 5.78

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -388.7181 eV
Kinetic Energy 431.5945 eV
Coulomb (Steric+OrbInt) Energy -18.0605 eV
XC Energy -435.3784 eV
Solvation -75.6782 eV
Total Bonding Energy -486.2407 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063138
Orthogonalized Fragments: 0.00044198276128
SCF: 0.00031401499991

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
-8.36874424 7.10938384 -2.46448415 11.25401710

Quadrupole moment

XX YY ZZ XY XZ YZ
12.80996625 -66.14676855 10.37867284 2.72505481 -8.20741222 -15.53502106

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.882441 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.761 42.017 239.089 330.867
Internal Energy (kcal.mol-1): 0.889 0.889 128.419 130.196
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.885 234.846
G (kJ.mol-1 // kcal.mol-1) -46780.6 // -11180.8

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.087409 -2.606195 2.579675
Ta -0.064908 2.600293 2.599102
Ta 2.608160 2.596984 -0.109435
Ta -2.608890 -2.583285 -0.113957
Ta -2.583246 -0.146652 -2.612770
Ta 2.620669 0.114272 -2.575827
W -0.112848 -2.570072 -2.583646
W 0.161778 2.550119 -2.612042
W 2.558687 -2.573163 0.108993
W -2.487296 2.515757 0.116101
W -2.565687 0.080379 2.602990
W 2.571208 -0.093994 2.585753
O 0.960617 -0.949181 0.982225
O -0.989722 -0.983268 -1.004684
O 0.994076 0.997602 -1.008903
O -1.001647 1.002751 0.934011
O -3.062585 -1.110687 1.202769
O 3.050465 -1.215948 -1.146385
O -3.034968 1.234388 -1.135905
O 3.058831 1.134885 1.206212
O 1.132695 -1.198029 -3.015499
O 1.229530 1.163263 3.114085
O -1.123262 1.204157 -3.005630
O -1.237473 -1.149475 3.120291
O -1.130863 3.003831 -1.107409
O -1.212393 -3.070775 1.205251
O 1.190642 3.085407 1.196322
O 1.153695 -3.033930 -1.143220
O 3.422604 -1.532084 1.508273
O -3.505723 -1.512559 -1.558278
O 3.506300 1.540089 -1.558365
O -3.412163 1.544352 1.488088
O 1.562491 -1.488505 3.439007
O 1.509950 1.574036 -3.515068
O -1.572035 1.506144 3.425874
O -1.490811 -1.575495 -3.506788
O -1.493942 -3.455926 -1.568667
O -1.576479 3.459168 1.483918
O 1.558271 -3.457258 1.499725
O 1.491495 3.468874 -1.572591
O -0.180708 -3.840106 3.850696
O 0.264168 -3.804223 -3.768750
O -0.254796 3.798592 -3.768333
O 0.190704 3.845751 3.857999
O 3.774834 -3.789798 -0.214423
O 3.851711 3.850068 0.206846
O -3.799141 3.867007 -0.231880
O -3.862802 -3.827530 0.196240
O -3.795191 0.251367 -3.869489
O -3.841590 -0.170518 3.775693
O 3.834609 0.174417 3.769437
O 3.827358 -0.255650 -3.848033
As 0.002494 0.008112 -0.045956
H -4.324181 3.736245 -1.047341

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 78
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.087409 -2.606195 2.579675 0.3882646E+07
2 -0.064908 2.600293 2.599102 0.3882646E+07
3 2.608160 2.596984 -0.109435 0.3882646E+07
4 -2.608890 -2.583285 -0.113957 0.3882646E+07
5 -2.583246 -0.146652 -2.612770 0.3882646E+07
6 2.620669 0.114272 -2.575827 0.3882646E+07
7 -0.112848 -2.570072 -2.583646 0.4361414E+07
8 0.161778 2.550119 -2.612042 0.4361414E+07
9 2.558687 -2.573163 0.108993 0.4361414E+07
10 -2.487296 2.515757 0.116101 0.4361413E+07
11 -2.565687 0.080379 2.602990 0.4361415E+07
12 2.571208 -0.093994 2.585753 0.4361415E+07
13 0.960617 -0.949181 0.982225 0.3190401E+03
14 -0.989722 -0.983268 -1.004684 0.3190151E+03
15 0.994076 0.997602 -1.008903 0.3190117E+03
16 -1.001647 1.002751 0.934011 0.3190069E+03
17 -3.062585 -1.110687 1.202769 0.3188517E+03
18 3.050465 -1.215948 -1.146385 0.3188471E+03
19 -3.034968 1.234388 -1.135905 0.3189414E+03
20 3.058831 1.134885 1.206212 0.3188485E+03
21 1.132695 -1.198029 -3.015499 0.3188629E+03
22 1.229530 1.163263 3.114085 0.3188372E+03
23 -1.123262 1.204157 -3.005630 0.3188578E+03
24 -1.237473 -1.149475 3.120291 0.3188585E+03
25 -1.130863 3.003831 -1.107409 0.3189142E+03
26 -1.212393 -3.070775 1.205251 0.3188225E+03
27 1.190642 3.085407 1.196322 0.3188249E+03
28 1.153695 -3.033930 -1.143220 0.3188502E+03
29 3.422604 -1.532084 1.508273 0.3189151E+03
30 -3.505723 -1.512559 -1.558278 0.3188701E+03
31 3.506300 1.540089 -1.558365 0.3188668E+03
32 -3.412163 1.544352 1.488088 0.3189516E+03
33 1.562491 -1.488505 3.439007 0.3189111E+03
34 1.509950 1.574036 -3.515068 0.3189161E+03
35 -1.572035 1.506144 3.425874 0.3189053E+03
36 -1.490811 -1.575495 -3.506788 0.3188925E+03
37 -1.493942 -3.455926 -1.568667 0.3189024E+03
38 -1.576479 3.459168 1.483918 0.3189596E+03
39 1.558271 -3.457258 1.499725 0.3189017E+03
40 1.491495 3.468874 -1.572591 0.3189078E+03
41 -0.180708 -3.840106 3.850696 0.3191169E+03
42 0.264168 -3.804223 -3.768750 0.3192437E+03
43 -0.254796 3.798592 -3.768333 0.3192490E+03
44 0.190704 3.845751 3.857999 0.3191269E+03
45 3.774834 -3.789798 -0.214423 0.3192514E+03
46 3.851711 3.850068 0.206846 0.3191085E+03
47 -3.799141 3.867007 -0.231880 0.3187009E+03
48 -3.862802 -3.827530 0.196240 0.3191084E+03
49 -3.795191 0.251367 -3.869489 0.3191276E+03
50 -3.841590 -0.170518 3.775693 0.3192485E+03
51 3.834609 0.174417 3.769437 0.3192429E+03
52 3.827358 -0.255650 -3.848033 0.3191170E+03
53 0.002494 0.008112 -0.045956 0.4276085E+05
54 -4.324181 3.736245 -1.047341 0.4604317E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.491866 1.666560 -0.573655 0.9363274E-02 0.3728026E-01 0.1116000E-02 0.7688597E+00 -0.1452616E+01 0.7407681E-02 -0.5495296E-02 0.1912385E-02
56 -2.212207 -1.388273 -1.101569 0.2535131E-01 0.9453344E-01 0.1215803E-01 0.1594759E+01 -0.3802407E+01 0.2203716E-01 -0.2044096E-01 0.1596200E-02
57 -2.991795 -0.150663 -0.186043 0.4975487E-02 0.1963450E-01 0.4023663E-03 0.5089236E+00 -0.2085711E+01 0.3688769E-02 -0.2468913E-02 0.1219856E-02
59 -1.702542 -0.538806 0.504520 0.8058232E-02 0.3075445E-01 0.7573660E-03 0.7257241E+00 -0.1449819E+01 0.6055709E-02 -0.4422807E-02 0.1632902E-02
63 -0.174590 -0.167463 -2.923713 0.5329388E-02 0.2120356E-01 0.4990623E-03 0.5284453E+00 -0.2718633E+01 0.4000798E-02 -0.2700706E-02 0.1300091E-02
64 -1.027356 1.459722 2.153221 0.2469355E-01 0.9323234E-01 0.1079726E-01 0.1547697E+01 -0.2617326E+01 0.2155103E-01 -0.1979398E-01 0.1757054E-02
68 -1.798583 -1.769618 1.811275 0.1142142E-01 0.5372565E-01 0.1925928E-02 0.7429594E+00 -0.1257591E+01 0.1061744E-01 -0.7803468E-02 0.2813972E-02
69 -1.688502 0.520049 -0.617048 0.8452398E-02 0.3307930E-01 0.8738377E-03 0.7306175E+00 -0.1445330E+01 0.6520229E-02 -0.4770634E-02 0.1749595E-02
71 -1.378972 -1.107753 -2.228413 0.2582586E-01 0.9895724E-01 0.1283291E-01 0.1571292E+01 -0.3196006E+01 0.2297165E-01 -0.2120399E-01 0.1767657E-02
72 -2.170140 1.006731 1.445312 0.2793629E-01 0.1083290E+00 0.1374911E-01 0.1636124E+01 -0.2283191E+01 0.2543983E-01 -0.2379739E-01 0.1642432E-02
77 -1.748420 1.767299 -1.752394 0.1214132E-01 0.5946922E-01 0.2375058E-02 0.7431855E+00 -0.1267336E+01 0.1175306E-01 -0.8638823E-02 0.3114241E-02
78 0.056326 -0.059327 3.031486 0.4589855E-02 0.1796068E-01 0.3974920E-03 0.4863573E+00 -0.6447426E+01 0.3357417E-02 -0.2224665E-02 0.1132752E-02
79 -0.581314 -0.526791 1.707528 0.7174232E-02 0.2704364E-01 0.5663677E-03 0.6799972E+00 -0.1412167E+01 0.5273506E-02 -0.3786103E-02 0.1487403E-02
82 -0.568938 -1.689321 0.544261 0.7720712E-02 0.2871910E-01 0.6617311E-03 0.7236656E+00 -0.1452424E+01 0.5652476E-02 -0.4125177E-02 0.1527299E-02
85 0.541235 -1.668082 -0.547112 0.8513289E-02 0.3264150E-01 0.8717593E-03 0.7493281E+00 -0.1474450E+01 0.6459384E-02 -0.4758391E-02 0.1700992E-02
90 0.238414 2.989364 -0.185196 0.5426129E-02 0.2178744E-01 0.4855505E-03 0.5299363E+00 -0.1979821E+01 0.4112322E-02 -0.2777783E-02 0.1334539E-02
91 -0.167427 -2.975005 -0.122614 0.5030323E-02 0.1978186E-01 0.4486081E-03 0.5144453E+00 -0.3071309E+01 0.3721005E-02 -0.2496545E-02 0.1224460E-02
97 -1.445385 -2.187627 -1.050691 0.2589375E-01 0.1000227E+00 0.1224384E-01 0.1561372E+01 -0.2539761E+01 0.2317764E-01 -0.2134961E-01 0.1828030E-02
103 1.439136 1.068279 -2.232175 0.2519391E-01 0.9564264E-01 0.1101394E-01 0.1559986E+01 -0.2424484E+01 0.2215716E-01 -0.2040366E-01 0.1753502E-02
104 0.551874 1.709325 0.530519 0.7809722E-02 0.2900176E-01 0.6777437E-03 0.7304346E+00 -0.1457104E+01 0.5716290E-02 -0.4182138E-02 0.1534152E-02
105 1.682365 -0.540915 -0.573196 0.8211943E-02 0.3097132E-01 0.7871665E-03 0.7436982E+00 -0.1478018E+01 0.6121608E-02 -0.4500386E-02 0.1621222E-02
107 2.167820 -1.173943 1.273550 0.2683772E-01 0.1090993E+00 0.1734313E-01 0.1519500E+01 -0.8246478E+01 0.2509055E-01 -0.2290630E-01 0.2184260E-02
111 -0.976970 2.198039 1.479961 0.2483856E-01 0.9728379E-01 0.9597539E-02 0.1497787E+01 -0.1813382E+01 0.2228523E-01 -0.2024951E-01 0.2035717E-02
112 -0.547579 0.537596 -1.677042 0.9054524E-02 0.3454453E-01 0.1007723E-02 0.7846512E+00 -0.1515443E+01 0.6886813E-02 -0.5137494E-02 0.1749319E-02
115 0.192453 0.176336 -2.921445 0.5324906E-02 0.2120809E-01 0.4956122E-03 0.5275919E+00 -0.2633680E+01 0.4000900E-02 -0.2699776E-02 0.1301124E-02
116 1.456584 2.201279 -1.046114 0.2597785E-01 0.1004754E+00 0.1205124E-01 0.1562760E+01 -0.2383961E+01 0.2328835E-01 -0.2145786E-01 0.1830494E-02
123 -1.988085 2.021153 2.013627 0.1219306E-01 0.5630409E-01 0.1719053E-02 0.7905474E+00 -0.1067064E+01 0.1123864E-01 -0.8401262E-02 0.2837380E-02
125 0.555913 -0.529760 -1.680587 0.8883834E-02 0.3378628E-01 0.9611100E-03 0.7772131E+00 -0.1511289E+01 0.6725178E-02 -0.5003785E-02 0.1721393E-02
126 1.048794 -2.175409 1.405965 0.2460165E-01 0.9373119E-01 0.1117922E-01 0.1529923E+01 -0.2869441E+01 0.2159693E-01 -0.1976105E-01 0.1835871E-02
128 1.013263 -1.430464 2.178796 0.2541414E-01 0.9748413E-01 0.1166166E-01 0.1552882E+01 -0.2546135E+01 0.2255491E-01 -0.2073879E-01 0.1816123E-02
129 0.512412 0.609395 1.704022 0.7233635E-02 0.2723142E-01 0.5740112E-03 0.6846529E+00 -0.1411484E+01 0.5315407E-02 -0.3822958E-02 0.1492449E-02
133 1.767886 -1.777907 -1.757468 0.1195378E-01 0.5845692E-01 0.2269398E-02 0.7366920E+00 -0.1250071E+01 0.1153718E-01 -0.8460138E-02 0.3077045E-02
137 1.692462 0.571044 0.513441 0.8075469E-02 0.3081143E-01 0.7628842E-03 0.7269661E+00 -0.1454032E+01 0.6068525E-02 -0.4434192E-02 0.1634333E-02
142 1.792094 1.785128 1.805031 0.1143745E-01 0.5362595E-01 0.1914743E-02 0.7460830E+00 -0.1251873E+01 0.1060472E-01 -0.7802946E-02 0.2801770E-02
151 2.013662 -2.034668 2.030176 0.1194013E-01 0.5449234E-01 0.1678572E-02 0.7887868E+00 -0.1117065E+01 0.1087301E-01 -0.8122932E-02 0.2750077E-02
152 2.980570 0.151032 -0.159503 0.5008237E-02 0.1946226E-01 0.4215803E-03 0.5190725E+00 -0.2607915E+01 0.3664640E-02 -0.2463715E-02 0.1200925E-02
157 2.215741 1.397400 -1.109740 0.2539331E-01 0.9485322E-01 0.1248515E-01 0.1593773E+01 -0.4315398E+01 0.2210781E-01 -0.2050231E-01 0.1605497E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.012090 -3.031834 -0.882102 0.1133793E+00 0.4605150E+00 0.6886686E+00 0.3974284E+01 0.6520971E-02 0.1530116E+00 -0.1908944E+00 -0.3788281E-01
60 1.767144 0.542490 -1.753390 0.4246135E-01 0.1827239E+00 0.7963448E-01 0.1948981E+01 0.2472324E-01 0.4529254E-01 -0.4490410E-01 0.3884362E-03
61 -1.760764 -1.743121 -0.545049 0.4032687E-01 0.1736477E+00 0.7065070E-01 0.1881922E+01 0.1622849E-01 0.4255760E-01 -0.4170326E-01 0.8543341E-03
65 -3.190076 3.217884 -0.089553 0.1540220E+00 0.5831781E+00 0.1249736E+01 0.5229377E+01 0.1173218E+00 0.2242654E+00 -0.3027363E+00 -0.7847091E-01
66 -3.282756 -3.251987 0.051899 0.2108072E+00 0.7887656E+00 0.2387156E+01 0.6523405E+01 0.4937011E-02 0.3458542E+00 -0.4945169E+00 -0.1486628E+00
67 -3.071680 -2.007945 -0.878277 0.1198407E+00 0.4907549E+00 0.7763755E+00 0.4090304E+01 0.2372211E-02 0.1654315E+00 -0.2081743E+00 -0.4274280E-01
70 -2.961321 1.984859 0.849008 0.1531483E+00 0.5955753E+00 0.1229901E+01 0.5072206E+01 0.3979064E-01 0.2251326E+00 -0.3013714E+00 -0.7623877E-01
73 -2.837725 -1.801889 0.582568 0.1108632E+00 0.4761927E+00 0.6949297E+00 0.3702341E+01 0.2412964E-01 0.1528249E+00 -0.1866017E+00 -0.3377676E-01
74 -4.204118 3.762599 -0.864275 0.3347356E+00 -0.1756487E+01 0.6344346E+01 -0.6330988E+01 0.1698822E-02 0.1705979E+00 -0.7803176E+00 -0.6097197E+00
76 -3.062137 -0.871441 -2.043454 0.1373708E+00 0.5527272E+00 0.1025996E+01 0.4559593E+01 0.1558710E-01 0.1971300E+00 -0.2560782E+00 -0.5894820E-01
80 -2.817073 -0.554594 1.851688 0.1546663E+00 0.6418419E+00 0.1334658E+01 0.4784587E+01 0.8358475E-02 0.2349298E+00 -0.3093992E+00 -0.7446936E-01
81 0.865538 -2.007013 3.021707 0.1101880E+00 0.4571756E+00 0.6574224E+00 0.3817280E+01 0.9124650E-02 0.1489112E+00 -0.1835286E+00 -0.3461734E-01
83 -1.864586 -2.833110 0.585442 0.1254193E+00 0.5358065E+00 0.8994535E+00 0.4041532E+01 0.2154605E-01 0.1795294E+00 -0.2251071E+00 -0.4557775E-01
84 -1.808479 0.568598 -2.809777 0.1107506E+00 0.4830585E+00 0.7024379E+00 0.3643539E+01 0.1802384E-01 0.1538448E+00 -0.1869251E+00 -0.3308022E-01
86 -1.751683 0.535265 1.735250 0.3959361E-01 0.1569509E+00 0.5679648E-01 0.2019410E+01 0.3996031E-01 0.3936466E-01 -0.3949159E-01 -0.1269373E-03
87 -2.026822 0.841301 3.024438 0.1511387E+00 0.5928220E+00 0.1206645E+01 0.4984806E+01 0.2397888E-01 0.2219329E+00 -0.2956604E+00 -0.7372743E-01
88 -1.746600 -0.549717 -1.768130 0.4364045E-01 0.1883591E+00 0.8514954E-01 0.1978982E+01 0.2381209E-01 0.4692482E-01 -0.4675987E-01 0.1649533E-03
93 -1.996493 -0.902125 -3.073051 0.1193051E+00 0.4869096E+00 0.7707468E+00 0.4091947E+01 0.2120815E-01 0.1641686E+00 -0.2066098E+00 -0.4244121E-01
94 -1.757729 2.756952 -0.539003 0.1596901E+00 0.6655590E+00 0.1429951E+01 0.4866576E+01 0.2049745E-01 0.2458845E+00 -0.3253793E+00 -0.7949480E-01
95 -1.988688 3.002766 0.847613 0.1619336E+00 0.6534036E+00 0.1427080E+01 0.5073720E+01 0.1662972E-01 0.2470334E+00 -0.3307159E+00 -0.8368250E-01
96 -1.710598 1.727276 0.513170 0.6224001E-01 0.2491986E+00 0.1661746E+00 0.2703027E+01 0.1153495E-01 0.6959937E-01 -0.7689909E-01 -0.7299721E-02
99 -0.475026 -0.469322 -0.509198 0.1855913E+00 0.5042329E+00 0.1341332E+01 0.8252355E+01 0.3419605E-02 0.2574183E+00 -0.3887784E+00 -0.1313601E+00
101 -0.848217 -3.025373 -2.031437 0.1485668E+00 0.5848334E+00 0.1163169E+01 0.4910404E+01 0.3422786E-01 0.2171293E+00 -0.2880502E+00 -0.7092091E-01
102 -0.860896 2.013946 3.023398 0.1109447E+00 0.4606710E+00 0.6665959E+00 0.3831774E+01 0.8880045E-02 0.1503279E+00 -0.1854881E+00 -0.3516020E-01
106 -0.846892 -2.030570 -3.059027 0.1469783E+00 0.5673121E+00 0.1121469E+01 0.4972174E+01 0.2552130E-01 0.2120843E+00 -0.2823405E+00 -0.7025626E-01
108 0.507924 -1.738603 1.742050 0.3880343E-01 0.1653674E+00 0.6390234E-01 0.1853304E+01 0.1787182E-01 0.4033108E-01 -0.3932029E-01 0.1010781E-02
109 -0.541254 -1.741164 -1.758527 0.4554716E-01 0.1845584E+00 0.8163838E-01 0.2168943E+01 0.2232064E-01 0.4743876E-01 -0.4873792E-01 -0.1299162E-02
110 -0.613833 -1.834172 2.854322 0.1062723E+00 0.4621671E+00 0.6425940E+00 0.3555063E+01 0.1614481E-01 0.1454876E+00 -0.1754334E+00 -0.2994580E-01
113 -0.519752 1.764298 1.729884 0.3663765E-01 0.1543831E+00 0.5502824E-01 0.1803957E+01 0.3134439E-01 0.3733470E-01 -0.3607363E-01 0.1261072E-02
114 -0.482241 0.488387 0.421334 0.1773128E+00 0.4639650E+00 0.1177830E+01 0.8311792E+01 0.1268096E-01 0.2380100E+00 -0.3600288E+00 -0.1220188E+00
117 0.004531 0.000988 -2.925968 0.5366264E-02 0.2088037E-01 0.5974196E-03 0.5428273E+00 0.2901616E+01 0.3952330E-02 -0.2684567E-02 0.1267763E-02
118 -0.603454 -2.843263 1.845465 0.1370223E+00 0.5803715E+00 0.1076872E+01 0.4324069E+01 0.1492116E-01 0.2012939E+00 -0.2574949E+00 -0.5620098E-01
120 -0.523965 1.828644 -2.807213 0.1555597E+00 0.6446229E+00 0.1354488E+01 0.4809898E+01 0.1060075E-01 0.2366276E+00 -0.3120994E+00 -0.7547185E-01
121 -0.521415 2.774207 -1.815359 0.1111289E+00 0.4537588E+00 0.6449531E+00 0.3900917E+01 0.1515779E-01 0.1493796E+00 -0.1853195E+00 -0.3593991E-01
130 0.071995 3.270060 3.275797 0.2132173E+00 0.7940468E+00 0.2437595E+01 0.6603962E+01 0.5126088E-02 0.3508351E+00 -0.5031585E+00 -0.1523234E+00
131 -0.062435 3.224273 -3.236143 0.2345889E+00 0.8653540E+00 0.2970740E+01 0.7105562E+01 0.6311749E-02 0.4004268E+00 -0.5845150E+00 -0.1840883E+00
132 0.621916 1.836312 2.859675 0.1181596E+00 0.5090048E+00 0.7990881E+00 0.3851883E+01 0.1507194E-01 0.1665269E+00 -0.2058026E+00 -0.3927573E-01
135 0.464833 -0.452840 0.449435 0.1853257E+00 0.4966575E+00 0.1321780E+01 0.8358256E+01 0.4112198E-02 0.2557425E+00 -0.3873206E+00 -0.1315781E+00
136 1.762515 1.757363 -0.545207 0.4040937E-01 0.1740566E+00 0.7100439E-01 0.1883907E+01 0.1656236E-01 0.4267220E-01 -0.4183026E-01 0.8419480E-03
138 0.478995 0.485231 -0.511303 0.1851772E+00 0.5023431E+00 0.1332982E+01 0.8252620E+01 0.5063079E-02 0.2564591E+00 -0.3873325E+00 -0.1308734E+00
139 0.089935 -3.236504 -3.223616 0.2346185E+00 0.8601309E+00 0.2957687E+01 0.7150213E+01 0.4794937E-02 0.3996101E+00 -0.5841875E+00 -0.1845774E+00
140 -0.055983 -3.269545 3.262711 0.2118218E+00 0.7918859E+00 0.2409869E+01 0.6549905E+01 0.4349056E-02 0.3480967E+00 -0.4982219E+00 -0.1501252E+00
141 0.565799 1.738404 -1.772896 0.4796567E-01 0.1956479E+00 0.9320799E-01 0.2230260E+01 0.2244572E-01 0.5078906E-01 -0.5266613E-01 -0.1877075E-02
143 0.551107 -1.834023 -2.799909 0.1554155E+00 0.6424234E+00 0.1346973E+01 0.4818913E+01 0.9160728E-02 0.2360615E+00 -0.3115172E+00 -0.7545565E-01
144 0.602439 2.848655 1.849458 0.1385081E+00 0.5854244E+00 0.1097765E+01 0.4364499E+01 0.1541093E-01 0.2040326E+00 -0.2617091E+00 -0.5767648E-01
145 0.869087 3.024064 -2.045412 0.1515196E+00 0.5960129E+00 0.1213673E+01 0.4978962E+01 0.3690188E-01 0.2229824E+00 -0.2969615E+00 -0.7397915E-01
146 2.835436 1.820513 0.586638 0.1135772E+00 0.4869625E+00 0.7311178E+00 0.3769378E+01 0.2346463E-01 0.1576415E+00 -0.1935423E+00 -0.3590086E-01
147 0.865396 -3.043782 2.000907 0.1177833E+00 0.4825137E+00 0.7556314E+00 0.4041817E+01 0.1061590E-01 0.1616786E+00 -0.2027288E+00 -0.4105020E-01
148 0.560028 -2.799978 -1.816423 0.1290335E+00 0.5354950E+00 0.9043259E+00 0.4239960E+01 0.1046564E-01 0.1838524E+00 -0.2338310E+00 -0.4997863E-01
149 0.882252 2.019624 -3.079571 0.1628048E+00 0.6242741E+00 0.1397013E+01 0.5358168E+01 0.3563128E-01 0.2434192E+00 -0.3307700E+00 -0.8735072E-01
150 1.808103 -2.801254 -0.558516 0.1413628E+00 0.5855204E+00 0.1099204E+01 0.4514706E+01 0.1132194E-01 0.2077306E+00 -0.2690811E+00 -0.6135048E-01
153 1.853128 2.847264 0.582641 0.1233875E+00 0.5274843E+00 0.8683824E+00 0.3995049E+01 0.2203872E-01 0.1757193E+00 -0.2195675E+00 -0.4384822E-01
154 1.731353 -0.510933 1.748313 0.4288138E-01 0.1723590E+00 0.7017980E-01 0.2100360E+01 0.2816046E-01 0.4381050E-01 -0.4453125E-01 -0.7207509E-03
155 2.014645 -3.027722 0.849597 0.1487502E+00 0.5897106E+00 0.1175774E+01 0.4879815E+01 0.3122664E-01 0.2181884E+00 -0.2889491E+00 -0.7076073E-01
156 2.026002 0.883537 -3.058239 0.1041224E+00 0.4311969E+00 0.5812710E+00 0.3682798E+01 0.8555041E-02 0.1380333E+00 -0.1682673E+00 -0.3023405E-01
158 3.004612 -0.855894 2.004175 0.1275698E+00 0.5010267E+00 0.8363700E+00 0.4446300E+01 0.3172798E-01 0.1763259E+00 -0.2273951E+00 -0.5106922E-01
159 1.724760 -1.727091 0.534755 0.4210965E-01 0.1674426E+00 0.6615842E-01 0.2097570E+01 0.1246051E-01 0.4254138E-01 -0.4322211E-01 -0.6807260E-03
161 2.010728 3.044833 -0.881737 0.1114171E+00 0.4535101E+00 0.6647083E+00 0.3919940E+01 0.4444220E-02 0.1496572E+00 -0.1859369E+00 -0.3627968E-01
162 2.023467 -0.837538 3.024095 0.1518851E+00 0.5959085E+00 0.1221009E+01 0.4999874E+01 0.2676671E-01 0.2234626E+00 -0.2979480E+00 -0.7448544E-01
163 1.830855 -0.579951 -2.798133 0.1095097E+00 0.4765255E+00 0.6830587E+00 0.3624777E+01 0.1934252E-01 0.1513917E+00 -0.1836520E+00 -0.3226031E-01
164 2.836663 -0.590790 -1.816012 0.1189124E+00 0.5106331E+00 0.8107959E+00 0.3880455E+01 0.1744847E-01 0.1676675E+00 -0.2076768E+00 -0.4000927E-01
165 2.817127 0.561129 1.846045 0.1519795E+00 0.6328444E+00 0.1289770E+01 0.4712934E+01 0.8753909E-02 0.2297471E+00 -0.3012832E+00 -0.7153603E-01
166 3.079211 0.871430 -2.027282 0.1352275E+00 0.5443915E+00 0.9924260E+00 0.4509657E+01 0.1375337E-01 0.1930244E+00 -0.2499509E+00 -0.5692651E-01
167 3.276470 3.270422 0.059685 0.2108063E+00 0.7888471E+00 0.2387212E+01 0.6522682E+01 0.4841458E-02 0.3458661E+00 -0.4945205E+00 -0.1486544E+00
168 3.215583 -3.230386 -0.064921 0.2357071E+00 0.8593612E+00 0.2976029E+01 0.7212049E+01 0.3346525E-02 0.4014667E+00 -0.5880930E+00 -0.1866264E+00
169 3.000511 -2.008807 0.853144 0.1420441E+00 0.5540032E+00 0.1052153E+01 0.4809940E+01 0.4004690E-01 0.2033640E+00 -0.2682271E+00 -0.6486315E-01
170 2.806944 -1.845730 -0.560203 0.1507944E+00 0.6310006E+00 0.1276979E+01 0.4665437E+01 0.8835955E-02 0.2278290E+00 -0.2979078E+00 -0.7007884E-01
171 3.071933 2.028667 -0.876178 0.1209941E+00 0.4939362E+00 0.7901885E+00 0.4129358E+01 0.3711398E-02 0.1673077E+00 -0.2111313E+00 -0.4382363E-01
172 3.253595 0.050125 3.224978 0.2347299E+00 0.8568689E+00 0.2951386E+01 0.7183116E+01 0.4551351E-02 0.3992693E+00 -0.5843214E+00 -0.1850521E+00
173 -3.255053 -0.054453 3.236476 0.2353563E+00 0.8546292E+00 0.2957221E+01 0.7234000E+01 0.4509156E-02 0.4000377E+00 -0.5864181E+00 -0.1863804E+00
174 -2.999191 0.853879 2.006538 0.1162054E+00 0.4562837E+00 0.6809640E+00 0.4179155E+01 0.3419238E-01 0.1555006E+00 -0.1969303E+00 -0.4142970E-01
175 -2.812452 0.582214 -1.834248 0.9936317E-01 0.4251858E+00 0.5497768E+00 0.3454698E+01 0.4137905E-02 0.1320680E+00 -0.1578395E+00 -0.2577154E-01
176 -2.764257 1.823990 -0.553227 0.1670114E+00 0.7159072E+00 0.1616705E+01 0.4875283E+01 0.2919684E-01 0.2647449E+00 -0.3505131E+00 -0.8576816E-01
177 -0.862066 3.046989 2.008604 0.1023622E+00 0.4268554E+00 0.5651534E+00 0.3616029E+01 0.1271843E-01 0.1354560E+00 -0.1641981E+00 -0.2874211E-01
178 1.852310 0.576305 2.853334 0.1512218E+00 0.6182298E+00 0.1260786E+01 0.4784325E+01 0.1013027E-01 0.2262805E+00 -0.2980035E+00 -0.7172304E-01
179 3.269251 -0.083608 -3.259522 0.2115548E+00 0.7945648E+00 0.2411151E+01 0.6514116E+01 0.4466652E-02 0.3480894E+00 -0.4975377E+00 -0.1494482E+00
180 -3.234637 0.066305 -3.288103 0.2121854E+00 0.8003896E+00 0.2436158E+01 0.6498867E+01 0.5998863E-02 0.3501327E+00 -0.5001679E+00 -0.1500353E+00
181 -1.852236 -0.577028 2.865508 0.1635126E+00 0.6669582E+00 0.1490659E+01 0.5051651E+01 0.1165309E-01 0.2515447E+00 -0.3363499E+00 -0.8480516E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.136798 1.095928 -1.146098 0.5315061E-02 0.2071036E-01 0.1568359E-03 0.5386078E+00 -0.3206164E+00 0.3916508E-02 -0.2655427E-02 0.1261082E-02
75 -2.369906 -0.030877 -0.059096 0.4323028E-02 0.1763140E-01 0.1437996E-03 0.4483734E+00 -0.3850181E+00 0.3267960E-02 -0.2128071E-02 0.1139889E-02
89 -1.936551 1.972963 1.968926 0.1218573E-01 0.5602803E-01 0.1508588E-02 0.7936463E+00 -0.9169898E+00 0.1119077E-01 -0.8374539E-02 0.2816234E-02
92 -1.110973 -1.104320 1.147571 0.4604912E-02 0.1701318E-01 0.1069101E-03 0.5162537E+00 -0.2037037E+00 0.3201494E-02 -0.2149692E-02 0.1051802E-02
98 -0.039007 0.040568 2.370862 0.3827445E-02 0.1513801E-01 0.1006185E-03 0.4263106E+00 -0.2139290E+00 0.2791897E-02 -0.1799292E-02 0.9926050E-03
100 2.350609 0.016368 -0.022113 0.4288094E-02 0.1716963E-01 0.1350665E-03 0.4542479E+00 -0.2999611E+00 0.3186574E-02 -0.2080741E-02 0.1105833E-02
119 -0.034306 -2.340046 0.019586 0.4274763E-02 0.1702778E-01 0.1322906E-03 0.4556611E+00 -0.2862461E+00 0.3161250E-02 -0.2065556E-02 0.1095694E-02
122 0.074814 2.330803 0.002978 0.4603284E-02 0.1872129E-01 0.1578343E-03 0.4688748E+00 -0.3687521E+00 0.3485963E-02 -0.2291603E-02 0.1194360E-02
124 1.099705 1.130877 1.143534 0.4654344E-02 0.1716148E-01 0.1090853E-03 0.5209819E+00 -0.2191932E+00 0.3232780E-02 -0.2175191E-02 0.1057589E-02
127 0.006185 -0.000211 -2.348052 0.4687659E-02 0.1889116E-01 0.1726192E-03 0.4789401E+00 -0.3046284E+00 0.3525516E-02 -0.2328242E-02 0.1197275E-02
134 1.141677 -1.120640 -1.115984 0.5118757E-02 0.1948748E-01 0.1386942E-03 0.5376072E+00 -0.1463241E+00 0.3684439E-02 -0.2497007E-02 0.1187431E-02
160 1.909554 -1.935832 1.931812 0.1187563E-01 0.5357837E-01 0.1250817E-02 0.7950318E+00 -0.8200924E+00 0.1070458E-01 -0.8014574E-02 0.2690010E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 108 1 13 2.461714 2.463827 31
2 110 1 24 2.041962 2.042149 29
3 118 1 26 1.947912 1.948116 24
4 81 1 33 2.040478 2.040779 26
5 147 1 39 2.013464 2.013805 24
6 140 1 41 1.791624 1.791632 23
7 109 2 14 2.404158 2.405942 30
8 143 2 21 1.902729 1.903070 26
9 148 2 28 1.973353 1.973754 25
10 106 2 36 1.933948 1.934439 27
11 101 2 37 1.929337 1.929906 28
12 139 2 42 1.752067 1.752077 22
13 141 3 15 2.381824 2.383609 27
14 120 3 23 1.902066 1.902429 25
15 121 3 25 2.034870 2.035197 26
16 149 3 34 1.893611 1.894004 24
17 145 3 40 1.921644 1.922219 25
18 131 3 43 1.751921 1.751929 22
19 113 4 16 2.490411 2.492222 30
20 132 4 22 2.001457 2.001735 25
21 144 4 27 1.944103 1.944304 26
22 102 4 35 2.037681 2.037993 27
23 177 4 38 2.065466 2.065657 24
24 130 4 44 1.789224 1.789227 24
25 159 5 13 2.440016 2.441561 27
26 170 5 18 1.913074 1.913419 24
27 150 5 28 1.937613 1.938071 25
28 169 5 29 1.946325 1.946905 25
29 155 5 39 1.927847 1.928393 25
30 168 5 45 1.750375 1.750382 21
31 136 6 15 2.443835 2.445819 27
32 146 6 20 2.017861 2.018140 24
33 153 6 27 1.988194 1.988360 25
34 171 6 31 2.005761 2.006085 24
35 161 6 40 2.036654 2.036942 25
36 167 6 46 1.793509 1.793509 22
37 96 7 16 2.272733 2.274215 29
38 176 7 19 1.873331 1.873814 23
39 94 7 25 1.890795 1.891425 26
40 70 7 32 1.918685 1.919410 25
41 95 7 38 1.894870 1.895495 28
42 65 7 47 1.915178 1.916207 25
43 61 8 14 2.444413 2.446447 28
44 73 8 17 2.026857 2.027067 27
45 83 8 26 1.981959 1.982124 25
46 67 8 30 2.009186 2.009520 25
47 58 8 37 2.029973 2.030254 27
48 66 8 48 1.793505 1.793509 23
49 88 9 14 2.413542 2.415749 30
50 175 9 19 2.071824 2.071957 25
51 84 9 23 2.027455 2.027677 26
52 76 9 30 1.956686 1.957003 26
53 93 9 36 2.008550 2.008929 26
54 180 9 49 1.790691 1.790702 23
55 86 10 16 2.466269 2.467656 29
56 80 10 17 1.904250 1.904598 26
57 181 10 24 1.882629 1.882908 25
58 174 10 32 2.025524 2.025847 24
59 87 10 35 1.922833 1.923374 27
60 173 10 50 1.751032 1.751041 22
61 154 11 13 2.428302 2.429980 27
62 165 11 20 1.910773 1.911134 26
63 178 11 22 1.913095 1.913419 25
64 158 11 29 1.988452 1.989020 24
65 162 11 33 1.920993 1.921517 25
66 172 11 51 1.751951 1.751959 22
67 60 12 15 2.425144 2.427019 29
68 164 12 18 1.999378 1.999635 27
69 163 12 21 2.032121 2.032325 25
70 166 12 31 1.962785 1.963096 25
71 156 12 34 2.060772 2.061090 25
72 179 12 52 1.792052 1.792056 22
73 135 13 53 1.700461 1.700463 21
74 99 14 53 1.698967 1.698970 23
75 138 15 53 1.699880 1.699886 20
76 114 16 53 1.719867 1.719911 24
77 117 21 23 3.295442 3.300838 35
78 74 47 54 0.978644 0.978844 21

Timing

Factor
Cpu 289450.92
System 635.88
Elapsed 291703.62


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