GENERAL INFO

Title: /AsMoW As01Mo04W07O39-3H-iso-25643520
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115681
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo4O39W7
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: -4
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 1.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 2.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.23

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -371.2177 eV
Kinetic Energy 409.7875 eV
Coulomb (Steric+OrbInt) Energy -96.0393 eV
XC Energy -372.2913 eV
Solvation -18.6740 eV
Total Bonding Energy -448.4347 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073145
Orthogonalized Fragments: 0.00041266230771
SCF: 0.00027236527497

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
2.02167042 -1.60760801 -1.33394025 2.90705201

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.09750679 2.21036194 -2.20649323 3.60201510 12.06882741 11.49549169

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.465401 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.168 41.337 222.998 313.503
Internal Energy (kcal.mol-1): 0.889 0.889 139.504 141.281
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 218.432 224.394
G (kJ.mol-1 // kcal.mol-1) -43064.8 // -10292.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.081403 -2.578917 2.583620
Mo -0.063559 2.547982 2.575327
Mo 2.589963 -0.196574 2.549434
Mo 2.537450 0.070337 -2.571391
As -0.081747 -0.077148 -0.024879
W 0.047512 2.496108 -2.546380
W 2.428523 -2.646306 0.018781
W 2.511104 2.517945 -0.108193
W -2.551108 2.542719 0.152067
W -2.625836 -2.560234 -0.058028
W -2.615994 -0.157290 -2.512990
W -2.526141 0.131421 2.601039
O 0.935407 -1.044964 0.939727
O -1.089763 -1.043771 -0.976895
O 0.901600 0.936438 -0.981888
O -0.987039 0.951880 1.002411
O -2.995905 -1.139709 1.186414
O 2.969007 -1.201331 -1.149577
O -2.989105 1.106111 -1.104389
O 2.954053 1.168738 1.157868
O 1.137709 -1.246311 -3.040618
O 1.145929 1.198340 3.002141
O -1.222994 1.153466 -2.985511
O -1.156713 -1.106641 3.066281
O -1.173538 3.008440 -1.149354
O -1.218529 -3.012721 1.282463
O 1.111988 3.048959 1.107423
O 1.150569 -3.178011 -1.123989
O 3.400627 -1.510869 1.535883
O -3.462856 -1.609709 -1.522144
O 3.378054 1.470707 -1.506494
O -3.436875 1.501341 1.528695
O 1.478521 -1.455778 3.459798
O 1.463820 1.415755 -3.430958
O -1.545075 1.566446 3.437078
O -1.598634 -1.342149 -3.632986
O -1.596082 -3.708077 -1.202586
O -1.540178 3.412271 1.512122
O 1.519103 -3.416517 1.607558
O 1.495315 3.346308 -1.563612
O -0.213522 -3.720930 3.836084
O 3.759634 -0.228109 -3.746762
O -0.241716 3.686668 -3.769160
O 0.244933 3.774079 3.744179
O 3.712323 -3.801801 -0.188206
O 3.716146 3.727264 0.177840
O -3.769679 3.722935 -0.193637
O -3.903071 -3.662599 0.323330
O -3.906337 0.193503 -3.611444
O -3.738599 -0.184052 3.797135
O 3.770326 0.185502 3.744417
H -0.613825 -1.319595 -3.444443
H -0.617642 -3.503409 -1.231139
H 1.117246 -2.019146 -2.399160

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 80
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.081403 -2.578917 2.583620 0.1240648E+06
2 -0.063559 2.547982 2.575327 0.1240648E+06
3 2.589963 -0.196574 2.549434 0.1240649E+06
4 2.537450 0.070337 -2.571391 0.1240649E+06
5 -0.081747 -0.077148 -0.024879 0.4276082E+05
6 0.047512 2.496108 -2.546380 0.4361414E+07
7 2.428523 -2.646306 0.018781 0.4361414E+07
8 2.511104 2.517945 -0.108193 0.4361414E+07
9 -2.551108 2.542719 0.152067 0.4361414E+07
10 -2.625836 -2.560234 -0.058028 0.4361414E+07
11 -2.615994 -0.157290 -2.512990 0.4361414E+07
12 -2.526141 0.131421 2.601039 0.4361414E+07
13 0.935407 -1.044964 0.939727 0.3190291E+03
14 -1.089763 -1.043771 -0.976895 0.3190779E+03
15 0.901600 0.936438 -0.981888 0.3190139E+03
16 -0.987039 0.951880 1.002411 0.3190021E+03
17 -2.995905 -1.139709 1.186414 0.3188814E+03
18 2.969007 -1.201331 -1.149577 0.3189180E+03
19 -2.989105 1.106111 -1.104389 0.3188785E+03
20 2.954053 1.168738 1.157868 0.3189329E+03
21 1.137709 -1.246311 -3.040618 0.3187731E+03
22 1.145929 1.198340 3.002141 0.3190613E+03
23 -1.222994 1.153466 -2.985511 0.3188772E+03
24 -1.156713 -1.106641 3.066281 0.3189427E+03
25 -1.173538 3.008440 -1.149354 0.3188694E+03
26 -1.218529 -3.012721 1.282463 0.3189702E+03
27 1.111988 3.048959 1.107423 0.3189416E+03
28 1.150569 -3.178011 -1.123989 0.3191737E+03
29 3.400627 -1.510869 1.535883 0.3191405E+03
30 -3.462856 -1.609709 -1.522144 0.3189483E+03
31 3.378054 1.470707 -1.506494 0.3190430E+03
32 -3.436875 1.501341 1.528695 0.3189731E+03
33 1.478521 -1.455778 3.459798 0.3191000E+03
34 1.463820 1.415755 -3.430958 0.3190486E+03
35 -1.545075 1.566446 3.437078 0.3190300E+03
36 -1.598634 -1.342149 -3.632986 0.3187593E+03
37 -1.596082 -3.708077 -1.202586 0.3187522E+03
38 -1.540178 3.412271 1.512122 0.3190376E+03
39 1.519103 -3.416517 1.607558 0.3190373E+03
40 1.495315 3.346308 -1.563612 0.3189771E+03
41 -0.213522 -3.720930 3.836084 0.3195126E+03
42 3.759634 -0.228109 -3.746762 0.3194985E+03
43 -0.241716 3.686668 -3.769160 0.3193675E+03
44 0.244933 3.774079 3.744179 0.3195013E+03
45 3.712323 -3.801801 -0.188206 0.3193280E+03
46 3.716146 3.727264 0.177840 0.3193651E+03
47 -3.769679 3.722935 -0.193637 0.3193637E+03
48 -3.903071 -3.662599 0.323330 0.3193734E+03
49 -3.906337 0.193503 -3.611444 0.3193683E+03
50 -3.738599 -0.184052 3.797135 0.3193621E+03
51 3.770326 0.185502 3.744417 0.3194988E+03
52 -0.613825 -1.319595 -3.444443 0.4336460E+00
53 -0.617642 -3.503409 -1.231139 0.4359653E+00
54 1.117246 -2.019146 -2.399160 0.4367858E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.687627 -0.536145 0.578068 0.9959206E-02 0.3835580E-01 0.1253577E-02 0.8282409E+00 -0.1527827E+01 0.7716293E-02 -0.5843636E-02 0.1872657E-02
56 -2.260133 -1.284463 -1.226176 0.3152032E-01 0.1341959E+00 0.2638288E-01 0.1615071E+01 -0.9119734E+01 0.3139665E-01 -0.2924432E-01 0.2152332E-02
59 -2.899791 0.196761 0.251472 0.5897485E-02 0.2470714E-01 0.6123975E-03 0.5369106E+00 -0.1908866E+01 0.4670588E-02 -0.3164389E-02 0.1506198E-02
60 2.150263 -1.372147 1.113465 0.2640515E-01 0.1058244E+00 0.1596911E-01 0.1524668E+01 -0.5718933E+01 0.2436019E-01 -0.2226428E-01 0.2095905E-02
61 -2.851293 -0.260163 -0.198156 0.5931280E-02 0.2452476E-01 0.5959494E-03 0.5460795E+00 -0.1868155E+01 0.4645479E-02 -0.3159769E-02 0.1485710E-02
65 -1.057262 2.155651 1.420385 0.2684558E-01 0.1060320E+00 0.1424613E-01 0.1564219E+01 -0.2833690E+01 0.2458272E-01 -0.2265744E-01 0.1925282E-02
69 -0.533882 -0.579575 1.682857 0.8705958E-02 0.3372227E-01 0.9127715E-03 0.7528770E+00 -0.1451619E+01 0.6678241E-02 -0.4925915E-02 0.1752326E-02
71 -1.683828 0.518025 -0.483029 0.1005530E-01 0.3859965E-01 0.1280879E-02 0.8362862E+00 -0.1540091E+01 0.7778290E-02 -0.5906667E-02 0.1871623E-02
72 0.279748 -1.757084 -1.526606 0.6385268E-02 0.2526962E-01 0.5598371E-03 0.5993029E+00 -0.1563603E+01 0.4842610E-02 -0.3367815E-02 0.1474795E-02
75 -1.761113 -1.726778 1.825970 0.1239479E-01 0.6242205E-01 0.2592479E-02 0.7328365E+00 -0.1247660E+01 0.1230972E-01 -0.9013934E-02 0.3295789E-02
77 -0.591106 1.645267 -0.510424 0.8709854E-02 0.3402493E-01 0.8938650E-03 0.7467366E+00 -0.1408909E+01 0.6729473E-02 -0.4952715E-02 0.1776758E-02
78 -0.246960 2.944992 0.208011 0.5740486E-02 0.2411676E-01 0.5949169E-03 0.5258662E+00 -0.1974604E+01 0.4547885E-02 -0.3066579E-02 0.1481306E-02
80 -0.636770 -1.699030 0.569986 0.8795069E-02 0.3337287E-01 0.9256403E-03 0.7737815E+00 -0.1494319E+01 0.6638116E-02 -0.4933015E-02 0.1705101E-02
81 0.362969 -1.829635 -0.664993 0.7128656E-02 0.2753025E-01 0.7235152E-03 0.6609202E+00 -0.1727235E+01 0.5346513E-02 -0.3810463E-02 0.1536050E-02
88 -1.069916 1.398696 2.189846 0.2722809E-01 0.1081240E+00 0.1509434E-01 0.1570554E+01 -0.3048452E+01 0.2509628E-01 -0.2316156E-01 0.1934726E-02
89 0.022701 -2.999066 0.139766 0.4706137E-02 0.1882291E-01 0.4000528E-03 0.4838388E+00 -0.2801524E+01 0.3516621E-02 -0.2327514E-02 0.1189107E-02
93 -0.641638 0.493046 -1.643999 0.8940936E-02 0.3420854E-01 0.9633198E-03 0.7758603E+00 -0.1482844E+01 0.6807301E-02 -0.5062466E-02 0.1744835E-02
96 -0.302254 -1.154200 -2.320099 0.7918207E-02 0.3216448E-01 0.9893045E-03 0.6739299E+00 -0.1715995E+01 0.6263939E-02 -0.4486757E-02 0.1777182E-02
97 0.471793 1.677107 0.512077 0.8104788E-02 0.3205613E-01 0.7812684E-03 0.7029722E+00 -0.1394301E+01 0.6281628E-02 -0.4549225E-02 0.1732404E-02
98 0.085587 0.076433 -2.913618 0.4714323E-02 0.1937780E-01 0.3832284E-03 0.4713472E+00 -0.1989938E+01 0.3610203E-02 -0.2375956E-02 0.1234247E-02
100 1.611160 -0.559402 -0.577745 0.8653727E-02 0.3372381E-01 0.9085665E-03 0.7453299E+00 -0.1446747E+01 0.6667941E-02 -0.4904931E-02 0.1763011E-02
101 -1.771350 1.736845 -1.709590 0.1258790E-01 0.6364388E-01 0.2693740E-02 0.7375279E+00 -0.1249605E+01 0.1256311E-01 -0.9215252E-02 0.3347859E-02
105 0.173382 2.925070 -0.223579 0.5817667E-02 0.2422380E-01 0.6330815E-03 0.5353269E+00 -0.2306132E+01 0.4577618E-02 -0.3099287E-02 0.1478331E-02
108 0.189805 -0.149001 2.967979 0.5254149E-02 0.2170064E-01 0.4885708E-03 0.5042485E+00 -0.2036660E+01 0.4072711E-02 -0.2720263E-02 0.1352448E-02
110 0.423318 -0.673469 -1.706924 0.7374400E-02 0.2825225E-01 0.7307953E-03 0.6814562E+00 -0.1639112E+01 0.5510903E-02 -0.3958743E-02 0.1552159E-02
111 0.552767 0.461853 1.677618 0.7720063E-02 0.3005172E-01 0.7210520E-03 0.6914784E+00 -0.1446299E+01 0.5874457E-02 -0.4235986E-02 0.1638472E-02
123 1.623161 0.478072 0.535785 0.8012018E-02 0.3122996E-01 0.7774897E-03 0.7078560E+00 -0.1444889E+01 0.6126090E-02 -0.4444690E-02 0.1681400E-02
124 -0.244684 -2.373810 -1.058793 0.7369322E-02 0.2945174E-01 0.8824678E-03 0.6529523E+00 -0.1866401E+01 0.5709897E-02 -0.4056860E-02 0.1653037E-02
137 1.219591 -1.219869 2.171149 0.2547877E-01 0.1025614E+00 0.1562530E-01 0.1482267E+01 -0.1315519E+02 0.2342788E-01 -0.2121540E-01 0.2212474E-02
140 1.320865 1.013050 -2.171275 0.2772215E-01 0.1120405E+00 0.1708996E-01 0.1561767E+01 -0.4001902E+01 0.2596430E-01 -0.2391847E-01 0.2045827E-02
142 1.077853 -2.207583 1.365914 0.2900019E-01 0.1187950E+00 0.2008711E-01 0.1587876E+01 -0.5820536E+01 0.2765882E-01 -0.2561889E-01 0.2039927E-02
144 1.275811 2.117158 -1.145514 0.2892181E-01 0.1169058E+00 0.1938489E-01 0.1606274E+01 -0.5404401E+01 0.2730857E-01 -0.2539071E-01 0.1917867E-02
146 1.707171 1.783679 1.736944 0.1216425E-01 0.6070155E-01 0.2478726E-02 0.7303917E+00 -0.1267821E+01 0.1196425E-01 -0.8753122E-02 0.3211133E-02
147 1.794118 -1.864407 -1.716391 0.1478744E-01 0.6734514E-01 0.3755572E-02 0.9115811E+00 -0.1489668E+01 0.1378213E-01 -0.1072797E-01 0.3054155E-02
154 2.112377 1.063585 -1.349258 0.2655572E-01 0.1062719E+00 0.1569800E-01 0.1532704E+01 -0.4620002E+01 0.2449879E-01 -0.2242960E-01 0.2069184E-02
158 2.867072 -0.167657 0.156671 0.4933748E-02 0.2017360E-01 0.4556463E-03 0.4884177E+00 -0.2835106E+01 0.3772814E-02 -0.2502229E-02 0.1270586E-02
170 -2.187514 1.222190 1.242677 0.2915540E-01 0.1178379E+00 0.2007026E-01 0.1615077E+01 -0.6557297E+01 0.2756953E-01 -0.2567960E-01 0.1889937E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.046850 -0.929143 -1.974997 0.1398229E+00 0.5465640E+00 0.1027129E+01 0.4749008E+01 0.4313697E-01 0.1992455E+00 -0.2618501E+00 -0.6260453E-01
58 -3.314257 0.031243 -3.107222 0.2482362E+00 0.9200224E+00 0.3364707E+01 0.7343839E+01 0.2063641E-02 0.4348577E+00 -0.6397099E+00 -0.2048521E+00
63 -2.760295 -0.542737 1.845705 0.1335908E+00 0.5590323E+00 0.9906775E+00 0.4303322E+01 0.1425840E-01 0.1934094E+00 -0.2470607E+00 -0.5365132E-01
64 -2.898584 -0.042100 0.016420 0.6036223E-02 0.2406853E-01 0.8298077E-03 0.5729355E+00 0.1426409E+01 0.4585993E-02 -0.3154854E-02 0.1431139E-02
67 -2.767165 1.776254 -0.515514 0.1338773E+00 0.5618516E+00 0.9957033E+00 0.4297044E+01 0.1339436E-01 0.1942378E+00 -0.2480127E+00 -0.5377491E-01
68 -3.004714 1.976485 0.883201 0.1441495E+00 0.5648430E+00 0.1095782E+01 0.4834750E+01 0.3885703E-01 0.2079269E+00 -0.2746432E+00 -0.6671620E-01
73 -2.797517 0.517534 -1.761327 0.1437385E+00 0.6087319E+00 0.1169259E+01 0.4464869E+01 0.1349051E-01 0.2147015E+00 -0.2772200E+00 -0.6251852E-01
74 -2.805137 -1.802244 0.607540 0.1451154E+00 0.6143982E+00 0.1193646E+01 0.4494545E+01 0.1349027E-01 0.2174597E+00 -0.2813198E+00 -0.6386015E-01
76 -1.872320 0.536966 -2.748111 0.1297838E+00 0.5380688E+00 0.9248092E+00 0.4260655E+01 0.2519032E-01 0.1852000E+00 -0.2358829E+00 -0.5068283E-01
79 -2.051807 -3.153548 -0.657712 0.1537756E+00 0.5819822E+00 0.1242496E+01 0.5226157E+01 0.1189868E+00 0.2237275E+00 -0.3019594E+00 -0.7823191E-01
82 -1.875720 -2.783696 0.650332 0.1218657E+00 0.5032924E+00 0.8011271E+00 0.4101368E+01 0.2616740E-01 0.1698899E+00 -0.2139566E+00 -0.4406676E-01
83 -1.818933 -1.759851 -0.502643 0.5278817E-01 0.2115065E+00 0.1149759E+00 0.2420196E+01 0.1848417E-01 0.5657971E-01 -0.6028280E-01 -0.3703092E-02
84 -1.733916 1.709336 0.566222 0.4809678E-01 0.1935800E+00 0.9170078E-01 0.2264363E+01 0.1283010E-01 0.5052731E-01 -0.5265962E-01 -0.2132307E-02
85 -1.816019 2.772438 -0.541364 0.1356027E+00 0.5708343E+00 0.1025120E+01 0.4320662E+01 0.1040881E-01 0.1979050E+00 -0.2531014E+00 -0.5519639E-01
86 -2.000285 2.989475 0.877226 0.1578290E+00 0.6200358E+00 0.1337673E+01 0.5122802E+01 0.5172228E-01 0.2356860E+00 -0.3163631E+00 -0.8067705E-01
87 -2.049643 -0.777855 -3.092955 0.1536632E+00 0.5785436E+00 0.1234524E+01 0.5250818E+01 0.1200042E+00 0.2230001E+00 -0.3013642E+00 -0.7836416E-01
90 -1.814652 -0.585966 -1.702924 0.5356015E-01 0.2148329E+00 0.1193095E+00 0.2441080E+01 0.1699547E-01 0.5765650E-01 -0.6160476E-01 -0.3948267E-02
92 -1.792932 -0.532307 2.830519 0.1534722E+00 0.6431257E+00 0.1333362E+01 0.4713754E+01 0.2026433E-01 0.2335016E+00 -0.3062219E+00 -0.7272022E-01
94 -1.721964 0.530969 1.762986 0.5057114E-01 0.2045886E+00 0.1043076E+00 0.2329357E+01 0.1257893E-01 0.5395478E-01 -0.5676239E-01 -0.2807617E-02
95 -1.992619 0.895094 3.028403 0.1483001E+00 0.5828225E+00 0.1169407E+01 0.4912611E+01 0.4696259E-01 0.2164363E+00 -0.2871669E+00 -0.7073063E-01
99 -0.835403 -3.546503 -1.223610 0.3154838E+00 -0.1644125E+01 0.5619301E+01 -0.6127832E+01 0.2263280E-02 0.1457675E+00 -0.7025662E+00 -0.5567987E+00
102 -0.845755 2.019397 3.007976 0.1245574E+00 0.4851762E+00 0.7811134E+00 0.4412280E+01 0.4214777E-01 0.1700599E+00 -0.2188258E+00 -0.4876587E-01
103 -0.567971 -1.798427 2.821191 0.1186227E+00 0.4913050E+00 0.7436752E+00 0.4016753E+01 0.5430926E-02 0.1641113E+00 -0.2053963E+00 -0.4128504E-01
104 -0.602787 2.753164 -1.798314 0.1456880E+00 0.6057632E+00 0.1186033E+01 0.4588632E+01 0.1056045E-01 0.2167782E+00 -0.2821156E+00 -0.6533741E-01
106 -0.839647 2.981348 2.002833 0.1131965E+00 0.4432608E+00 0.6351930E+00 0.4117896E+01 0.2712643E-01 0.1499310E+00 -0.1890469E+00 -0.3911584E-01
107 -0.518302 1.717274 1.755348 0.4163855E-01 0.1735910E+00 0.7018800E-01 0.1985692E+01 0.9792140E-02 0.4329426E-01 -0.4319077E-01 0.1034914E-03
109 -0.572846 -0.541283 -0.482722 0.1895160E+00 0.5149042E+00 0.1391188E+01 0.8368157E+01 0.2392434E-01 0.2653506E+00 -0.4019752E+00 -0.1366246E+00
112 -0.518414 0.416618 0.469618 0.1798928E+00 0.4816087E+00 0.1237566E+01 0.8202421E+01 0.1505697E-02 0.2448663E+00 -0.3693305E+00 -0.1244641E+00
115 -0.019306 -3.387108 -1.186010 0.3361746E-01 0.1037828E+00 0.4853599E-01 0.2325035E+01 0.5186230E-02 0.2735123E-01 -0.2875678E-01 -0.1405542E-02
116 0.816316 -1.974731 3.023366 0.1184829E+00 0.4617489E+00 0.7009746E+00 0.4265465E+01 0.3540058E-01 0.1590237E+00 -0.2026103E+00 -0.4358651E-01
117 -0.075255 -3.189452 3.253634 0.2376184E+00 0.8549178E+00 0.2998252E+01 0.7347771E+01 0.1968862E-02 0.4042254E+00 -0.5947214E+00 -0.1904960E+00
118 -0.632030 1.776265 -2.762934 0.1542801E+00 0.6585320E+00 0.1375444E+01 0.4643935E+01 0.2099439E-01 0.2371795E+00 -0.3097260E+00 -0.7254649E-01
119 0.066590 -2.079248 -1.017781 0.7861114E-02 0.3043447E-01 0.1492200E-02 0.7036999E+00 0.5482166E+00 0.5964776E-02 -0.4320934E-02 0.1643842E-02
121 -0.025996 -1.283559 -3.301428 0.3510837E-01 0.1023884E+00 0.5107263E-01 0.2533458E+01 0.2371297E-01 0.2787292E-01 -0.3014875E-01 -0.2275830E-02
122 0.058426 -1.130648 -1.970483 0.8828514E-02 0.3484890E-01 0.2016880E-02 0.7457104E+00 0.2631938E+00 0.6890949E-02 -0.5069673E-02 0.1821275E-02
125 -0.108045 3.140240 -3.208057 0.2481320E+00 0.9108602E+00 0.3336437E+01 0.7412522E+01 0.2788471E-02 0.4331339E+00 -0.6385527E+00 -0.2054188E+00
126 -0.008871 2.941784 -0.038545 0.5887641E-02 0.2355226E-01 0.8089921E-03 0.5616719E+00 0.1676735E+01 0.4476571E-02 -0.3065076E-02 0.1411495E-02
127 0.100377 3.203854 3.200470 0.2368626E+00 0.8479254E+00 0.2965086E+01 0.7369130E+01 0.4659215E-02 0.4016739E+00 -0.5913665E+00 -0.1896926E+00
128 0.578492 1.828035 2.783038 0.1606592E+00 0.6711871E+00 0.1443891E+01 0.4874675E+01 0.3562882E-01 0.2481903E+00 -0.3285838E+00 -0.8039353E-01
129 0.407767 -0.543915 0.439088 0.1839520E+00 0.4959630E+00 0.1310536E+01 0.8266812E+01 0.4952346E-02 0.2534952E+00 -0.3829997E+00 -0.1295045E+00
130 0.390484 0.411014 -0.486204 0.1827812E+00 0.4931476E+00 0.1294038E+01 0.8226003E+01 0.2193684E-02 0.2512177E+00 -0.3791484E+00 -0.1279308E+00
132 0.840711 -3.000899 2.054431 0.1395428E+00 0.5448307E+00 0.1001616E+01 0.4748221E+01 0.6591242E-01 0.1985958E+00 -0.2609839E+00 -0.6238813E-01
133 0.463890 1.678541 -1.727394 0.5015560E-01 0.2022612E+00 0.1020798E+00 0.2323982E+01 0.1305120E-01 0.5329569E-01 -0.5602607E-01 -0.2730379E-02
134 0.796972 1.912035 -2.996710 0.1277729E+00 0.4979895E+00 0.8367539E+00 0.4485294E+01 0.2656927E-01 0.1760661E+00 -0.2276349E+00 -0.5156877E-01
135 1.728665 -0.611265 1.712633 0.3828143E-01 0.1599332E+00 0.5730427E-01 0.1873505E+01 0.2578098E-01 0.3914034E-01 -0.3829740E-01 0.8429464E-03
136 0.497304 -1.779280 1.727529 0.4378861E-01 0.1821453E+00 0.7857007E-01 0.2058088E+01 0.1846337E-01 0.4597717E-01 -0.4641802E-01 -0.4408506E-03
141 1.736638 -2.927544 -0.593161 0.2091751E+00 0.8126430E+00 0.2421509E+01 0.6250240E+01 0.3343852E-02 0.3470744E+00 -0.4909880E+00 -0.1439136E+00
143 1.140117 -2.392038 -1.958140 0.4269919E-01 0.1197077E+00 0.7482761E-01 0.3002782E+01 0.1562755E-01 0.3492862E-01 -0.3993032E-01 -0.5001697E-02
145 1.669065 1.691476 -0.534963 0.4434225E-01 0.1768877E+00 0.7495176E-01 0.2164106E+01 0.1423702E-01 0.4543143E-01 -0.4664094E-01 -0.1209510E-02
148 1.646672 -1.807334 0.470667 0.4934862E-01 0.1969132E+00 0.9769815E-01 0.2323432E+01 0.1374609E-01 0.5188198E-01 -0.5453564E-01 -0.2653669E-02
149 1.801736 -0.628010 -2.793320 0.1265518E+00 0.4645481E+00 0.7729766E+00 0.4731837E+01 0.1142441E+00 0.1690149E+00 -0.2218928E+00 -0.5287791E-01
150 1.988470 -0.860835 3.012559 0.1461487E+00 0.5668426E+00 0.1108038E+01 0.4929570E+01 0.5374861E-01 0.2109026E+00 -0.2800944E+00 -0.6919189E-01
151 1.826805 0.533163 2.770019 0.9848560E-01 0.4084763E+00 0.4965437E+00 0.3543242E+01 0.1530040E-01 0.1283848E+00 -0.1546506E+00 -0.2626574E-01
152 1.687546 0.495931 -1.744649 0.4033126E-01 0.1681051E+00 0.6458795E-01 0.1944324E+01 0.1389778E-01 0.4163629E-01 -0.4124632E-01 0.3899728E-03
153 1.956887 0.780901 -3.005563 0.1408033E+00 0.5575056E+00 0.1040306E+01 0.4710335E+01 0.5877842E-01 0.2023359E+00 -0.2652953E+00 -0.6295946E-01
155 1.937980 -3.034979 0.862483 0.1286408E+00 0.4979476E+00 0.8504856E+00 0.4536565E+01 0.2372099E-01 0.1771151E+00 -0.2297433E+00 -0.5262820E-01
156 1.762112 2.783385 0.541071 0.1444599E+00 0.6024775E+00 0.1166829E+01 0.4549018E+01 0.1214469E-01 0.2146080E+00 -0.2785966E+00 -0.6398859E-01
157 1.958690 2.940429 -0.879481 0.1375206E+00 0.5428175E+00 0.9958800E+00 0.4651276E+01 0.2799632E-01 0.1956693E+00 -0.2556343E+00 -0.5996494E-01
159 2.743341 -0.603784 -1.819201 0.1267285E+00 0.5273479E+00 0.8621799E+00 0.4178043E+01 0.1366494E-01 0.1796947E+00 -0.2275525E+00 -0.4785776E-01
160 3.003626 -0.894065 1.999961 0.1714260E+00 0.6635307E+00 0.1563843E+01 0.5493892E+01 0.6573212E-01 0.2624787E+00 -0.3590747E+00 -0.9659602E-01
161 2.763390 0.522207 1.813791 0.1180362E+00 0.4936750E+00 0.7459393E+00 0.3964582E+01 0.1270275E-01 0.1638298E+00 -0.2042409E+00 -0.4041105E-01
162 2.961717 0.808335 -1.996333 0.1319258E+00 0.5273754E+00 0.9063410E+00 0.4467277E+01 0.4621273E-01 0.1860597E+00 -0.2402756E+00 -0.5421588E-01
163 3.122877 -3.271516 -0.092448 0.2426343E+00 0.8928093E+00 0.3185658E+01 0.7285199E+01 0.1047930E-01 0.4198138E+00 -0.6164252E+00 -0.1966114E+00
164 2.731373 1.793628 0.567058 0.1535542E+00 0.6498257E+00 0.1349581E+01 0.4669305E+01 0.1245086E-01 0.2347307E+00 -0.3070050E+00 -0.7227429E-01
165 2.954002 1.950321 -0.851467 0.1404969E+00 0.5527264E+00 0.1041751E+01 0.4733846E+01 0.3044064E-01 0.2011428E+00 -0.2641040E+00 -0.6296120E-01
166 2.922858 -2.037917 0.816649 0.8977491E-01 0.3567033E+00 0.3885091E+00 0.3477211E+01 0.4598793E-02 0.1111311E+00 -0.1330863E+00 -0.2195524E-01
167 3.163347 3.172513 0.045963 0.2482057E+00 0.9027256E+00 0.3316909E+01 0.7483021E+01 0.1876744E-02 0.4319174E+00 -0.6381534E+00 -0.2062360E+00
168 3.221071 0.007503 3.188622 0.2364205E+00 0.8443790E+00 0.2947088E+01 0.7377078E+01 0.1366286E-02 0.4002736E+00 -0.5894524E+00 -0.1891788E+00
169 3.191012 -0.089068 -3.200301 0.2370032E+00 0.8468147E+00 0.2964380E+01 0.7386101E+01 0.9581686E-03 0.4017466E+00 -0.5917895E+00 -0.1900429E+00
171 -3.316975 -3.156712 0.147148 0.2487167E+00 0.9215374E+00 0.3378258E+01 0.7355434E+01 0.1831613E-02 0.4360191E+00 -0.6416538E+00 -0.2056347E+00
172 -3.182165 -0.038453 3.248008 0.2473588E+00 0.9095807E+00 0.3318837E+01 0.7384437E+01 0.1811450E-02 0.4314610E+00 -0.6355268E+00 -0.2040658E+00
173 -2.991614 0.858333 2.019139 0.1357722E+00 0.5350485E+00 0.9645797E+00 0.4619250E+01 0.3470599E-01 0.1921549E+00 -0.2505476E+00 -0.5839274E-01
174 -0.610117 -2.787392 1.892245 0.1487846E+00 0.6309123E+00 0.1242478E+01 0.4562900E+01 0.3673801E-01 0.2251016E+00 -0.2924752E+00 -0.6737356E-01
175 0.816868 2.929971 -2.011457 0.1418583E+00 0.5654907E+00 0.1073783E+01 0.4701962E+01 0.4079401E-01 0.2050366E+00 -0.2687005E+00 -0.6366392E-01
176 0.556000 2.795179 1.796383 0.1298807E+00 0.5398266E+00 0.9107713E+00 0.4252063E+01 0.6678305E-02 0.1856118E+00 -0.2362670E+00 -0.5065515E-01
177 1.123664 -1.844323 -2.542333 0.3123183E+00 -0.1555535E+01 0.5332041E+01 -0.6368869E+01 0.7321199E-02 0.1535358E+00 -0.6959554E+00 -0.5424196E+00
178 2.701799 -1.872464 -0.601312 0.1422195E+00 0.5849136E+00 0.1116971E+01 0.4565135E+01 0.1359518E-01 0.2087443E+00 -0.2712602E+00 -0.6251593E-01
179 -3.210573 3.181221 -0.034236 0.2479344E+00 0.9080232E+00 0.3325583E+01 0.7425818E+01 0.2801248E-02 0.4322878E+00 -0.6375698E+00 -0.2052820E+00
180 -3.052411 -2.043133 -0.837200 0.1456368E+00 0.5661442E+00 0.1116903E+01 0.4906873E+01 0.4632665E-01 0.2101073E+00 -0.2786785E+00 -0.6857123E-01
181 -0.833483 -1.323372 -3.484203 0.3128175E+00 -0.1609953E+01 0.5471533E+01 -0.6169997E+01 0.2037296E-02 0.1455664E+00 -0.6936212E+00 -0.5480547E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -2.344677 0.017431 0.076633 0.5285917E-02 0.2185869E-01 0.2358432E-03 0.5056572E+00 -0.3942675E+00 0.4103658E-02 -0.2742642E-02 0.1361016E-02
66 -1.127412 1.117613 -1.096678 0.5515001E-02 0.2147997E-01 0.1675288E-03 0.5522752E+00 -0.2412853E+00 0.4074280E-02 -0.2778568E-02 0.1295712E-02
70 -0.077130 -0.105989 -2.351075 0.4143808E-02 0.1662256E-01 0.1288298E-03 0.4431811E+00 -0.2998210E+00 0.3077377E-02 -0.1999114E-02 0.1078263E-02
91 -1.115540 -1.145082 1.183138 0.5448775E-02 0.2111616E-01 0.1613879E-03 0.5505917E+00 -0.1072673E+00 0.4003793E-02 -0.2728546E-02 0.1275248E-02
113 -0.049094 2.274145 0.019903 0.4744612E-02 0.1942934E-01 0.1638444E-03 0.4751415E+00 -0.3242863E+00 0.3622876E-02 -0.2388418E-02 0.1234458E-02
114 0.076385 -0.048486 2.320918 0.4459606E-02 0.1815586E-01 0.1503648E-03 0.4585892E+00 -0.4316994E+00 0.3372896E-02 -0.2206828E-02 0.1166068E-02
120 -0.118897 -2.440352 -0.059757 0.4056508E-02 0.1628539E-01 0.1194011E-03 0.4365850E+00 -0.2802329E+00 0.3010480E-02 -0.1949612E-02 0.1060868E-02
131 1.054342 1.071179 1.103723 0.4684160E-02 0.1829417E-01 0.1246307E-03 0.4939540E+00 -0.2950903E+00 0.3425549E-02 -0.2277555E-02 0.1147994E-02
138 0.943287 -1.242118 -1.165394 0.4721557E-02 0.1822263E-01 0.1441249E-03 0.5025094E+00 -0.4937851E+00 0.3418648E-02 -0.2281639E-02 0.1137009E-02
139 2.294448 -0.019762 0.001055 0.4355247E-02 0.1777327E-01 0.1541828E-03 0.4503329E+00 -0.2869321E+00 0.3295708E-02 -0.2148097E-02 0.1147611E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 136 1 13 2.405144 2.406989 30
2 103 1 24 1.983303 1.983856 24
3 174 1 26 1.889714 1.890365 24
4 116 1 33 1.995261 1.996183 26
5 132 1 39 1.929055 1.929856 26
6 117 1 41 1.720419 1.720433 21
7 129 2 13 1.703448 1.703453 23
8 109 2 14 1.690205 1.690251 22
9 130 2 15 1.705929 1.705940 22
10 112 2 16 1.712827 1.712837 21
11 133 3 15 2.368475 2.370167 30
12 118 3 23 1.899924 1.900411 25
13 104 3 25 1.924871 1.925264 25
14 134 3 34 1.988861 1.989523 26
15 175 3 40 1.945458 1.946119 25
16 125 3 43 1.730976 1.730983 23
17 107 4 16 2.423721 2.425320 27
18 128 4 22 1.861871 1.862406 27
19 176 4 27 1.946184 1.946661 24
20 102 4 35 1.975074 1.975885 25
21 106 4 38 2.014399 2.015327 26
22 127 4 44 1.721830 1.721842 26
23 148 5 13 2.375254 2.376864 27
24 178 5 18 1.935236 1.935629 25
25 141 5 28 1.794938 1.795016 26
26 166 5 29 2.129742 2.130325 25
27 155 5 39 1.986072 1.986703 24
28 163 5 45 1.739585 1.739600 23
29 145 6 15 2.419713 2.421409 27
30 164 6 20 1.902492 1.902926 26
31 156 6 27 1.928010 1.928488 26
32 165 6 31 1.950271 1.950886 24
33 157 6 40 1.958636 1.959278 25
34 167 6 46 1.731009 1.731014 22
35 84 7 16 2.387502 2.389217 30
36 67 7 19 1.958154 1.958582 27
37 85 7 25 1.951484 1.951951 27
38 68 7 32 1.940143 1.940771 28
39 86 7 38 1.904691 1.905269 27
40 179 7 47 1.731281 1.731286 21
41 83 8 14 2.345953 2.348099 30
42 74 8 17 1.924443 1.924960 27
43 82 8 26 1.995539 1.995972 27
44 180 8 30 1.935907 1.936562 24
45 79 8 37 1.920404 1.921856 27
46 171 8 48 1.729731 1.729742 21
47 90 9 14 2.339833 2.341852 27
48 73 9 19 1.928614 1.929095 27
49 76 9 23 1.970230 1.970615 27
50 57 9 30 1.951530 1.952208 27
51 87 9 36 1.921797 1.923114 28
52 58 9 49 1.730503 1.730515 23
53 94 10 16 2.365925 2.367467 27
54 63 10 17 1.958982 1.959368 27
55 92 10 24 1.903833 1.904360 25
56 173 10 32 1.963680 1.964334 24
57 95 10 35 1.928925 1.929529 25
58 172 10 50 1.732115 1.732119 21
59 135 11 13 2.459366 2.461027 31
60 161 11 20 1.983203 1.983830 24
61 151 11 22 2.058145 2.058762 25
62 160 11 29 1.847115 1.847657 23
63 150 11 33 1.910409 1.911113 24
64 168 11 51 1.722563 1.722580 20
65 152 12 15 2.439807 2.441187 27
66 159 12 18 1.955744 1.956466 26
67 149 12 21 1.978133 1.979133 25
68 162 12 31 1.949785 1.950538 26
69 153 12 34 1.923977 1.924749 25
70 169 12 42 1.721714 1.721727 22
71 122 14 21 3.043289 3.047547 35
72 119 14 28 3.097693 3.101377 35
73 64 17 19 3.208042 3.215881 35
74 121 21 52 1.798976 1.800434 26
75 177 21 54 1.004570 1.004666 18
76 126 25 27 3.212213 3.218760 35
77 115 28 53 1.801093 1.802644 24
78 143 28 54 1.723409 1.726241 26
79 181 36 52 1.002949 1.003072 21
80 99 37 53 1.000025 1.000161 22

Timing

Factor
Cpu 273287.40
System 512.92
Elapsed 275210.75


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