GENERAL INFO

Title: /AsTaW As01Ta05W07O40-2H-iso-1741
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114720
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO40Ta5W7
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: -6
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 1.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.03
System 0.03
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 0.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.58

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -399.0033 eV
Kinetic Energy 430.7656 eV
Coulomb (Steric+OrbInt) Energy -45.8924 eV
XC Energy -424.8471 eV
Solvation -43.3344 eV
Total Bonding Energy -482.3115 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063809
Orthogonalized Fragments: 0.00045296856889
SCF: 0.00032580399262

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
2.32813870 -2.66405910 -1.80143460 3.97021502

Quadrupole moment

XX YY ZZ XY XZ YZ
16.73096699 -93.92654310 -18.04875645 15.18538296 -9.60524173 -31.91634995

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.178380 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.765 42.004 242.008 333.777
Internal Energy (kcal.mol-1): 0.889 0.889 135.655 137.433
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 231.232 237.193
G (kJ.mol-1 // kcal.mol-1) -46374.8 // -11083.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.038980 -2.550888 2.607187
W -0.164903 -2.575076 -2.597021
W 0.126451 2.560207 -2.580992
W -0.069871 2.591376 2.574561
W 2.466327 -2.529435 0.152767
W -2.598864 0.128337 2.561509
W 2.561849 0.106763 -2.558949
Ta 2.625715 2.557685 -0.086070
Ta -2.515326 2.539188 0.086653
Ta -2.617031 -2.572028 -0.131087
Ta -2.600600 -0.115124 -2.614202
Ta 2.582412 -0.086383 2.624011
O 0.979861 -1.001291 0.953642
O -0.992715 -1.003086 -1.017040
O 0.999519 0.968368 -0.994455
O -0.983006 0.974144 0.927410
O -3.054927 -1.136846 1.222792
O 2.980563 -1.178891 -1.089114
O -3.052082 1.223535 -1.188983
O 3.102359 1.164922 1.212854
O 1.157249 -1.186905 -2.952583
O 1.140678 1.203026 3.088683
O -1.084288 1.165175 -3.030515
O -1.185240 -1.148619 3.069145
O -1.108110 3.065122 -1.196920
O -1.147708 -2.999922 1.199151
O 1.165402 3.064643 1.213768
O 1.148543 -3.013495 -1.100237
O 3.410074 -1.618585 1.497003
O -3.488756 -1.545128 -1.577184
O 3.483962 1.433903 -1.565490
O -3.440379 1.524019 1.548296
O 1.458254 -1.575589 3.441814
O 1.560873 1.459590 -3.464091
O -1.505689 1.509124 3.398676
O -1.472953 -1.590531 -3.518983
O -1.471203 -3.483078 -1.562487
O -1.488578 3.427886 1.541359
O 1.475667 -3.431681 1.522355
O 1.543852 3.395611 -1.600430
O -0.285188 -3.785662 3.792822
O 0.288320 -3.797179 -3.752483
O -0.172726 3.740029 -3.828487
O 0.197433 3.793375 3.805987
O 3.721735 -3.889702 -0.262348
O 3.858851 3.815760 0.176111
O -3.813540 3.936452 -0.184154
O -3.821125 -3.838671 0.213853
O -3.786564 0.240908 -3.893521
O -3.781083 -0.164249 3.804277
O 3.812111 0.157432 3.887485
O 3.756238 -0.324531 -3.749621
As -0.003676 -0.023124 -0.051102
H -4.464814 3.872642 -0.909189
H 4.527669 -3.925321 0.293869

Total CPs

Type CP Number
3,-3 55
3,+1 37
3,-1 80
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.038980 -2.550888 2.607187 0.4361414E+07
2 -0.164903 -2.575076 -2.597021 0.4361414E+07
3 0.126451 2.560207 -2.580992 0.4361414E+07
4 -0.069871 2.591376 2.574561 0.4361415E+07
5 2.466327 -2.529435 0.152767 0.4361413E+07
6 -2.598864 0.128337 2.561509 0.4361414E+07
7 2.561849 0.106763 -2.558949 0.4361414E+07
8 2.625715 2.557685 -0.086070 0.3882646E+07
9 -2.515326 2.539188 0.086653 0.3882646E+07
10 -2.617031 -2.572028 -0.131087 0.3882646E+07
11 -2.600600 -0.115124 -2.614202 0.3882646E+07
12 2.582412 -0.086383 2.624011 0.3882646E+07
13 0.979861 -1.001291 0.953642 0.3190142E+03
14 -0.992715 -1.003086 -1.017040 0.3190149E+03
15 0.999519 0.968368 -0.994455 0.3190294E+03
16 -0.983006 0.974144 0.927410 0.3190165E+03
17 -3.054927 -1.136846 1.222792 0.3188533E+03
18 2.980563 -1.178891 -1.089114 0.3189015E+03
19 -3.052082 1.223535 -1.188983 0.3188709E+03
20 3.102359 1.164922 1.212854 0.3188247E+03
21 1.157249 -1.186905 -2.952583 0.3188571E+03
22 1.140678 1.203026 3.088683 0.3188449E+03
23 -1.084288 1.165175 -3.030515 0.3188621E+03
24 -1.185240 -1.148619 3.069145 0.3188552E+03
25 -1.108110 3.065122 -1.196920 0.3188566E+03
26 -1.147708 -2.999922 1.199151 0.3188702E+03
27 1.165402 3.064643 1.213768 0.3188482E+03
28 1.148543 -3.013495 -1.100237 0.3189514E+03
29 3.410074 -1.618585 1.497003 0.3189821E+03
30 -3.488756 -1.545128 -1.577184 0.3188760E+03
31 3.483962 1.433903 -1.565490 0.3189348E+03
32 -3.440379 1.524019 1.548296 0.3189275E+03
33 1.458254 -1.575589 3.441814 0.3189237E+03
34 1.560873 1.459590 -3.464091 0.3189447E+03
35 -1.505689 1.509124 3.398676 0.3189299E+03
36 -1.472953 -1.590531 -3.518983 0.3189420E+03
37 -1.471203 -3.483078 -1.562487 0.3189294E+03
38 -1.488578 3.427886 1.541359 0.3189316E+03
39 1.475667 -3.431681 1.522355 0.3189612E+03
40 1.543852 3.395611 -1.600430 0.3189288E+03
41 -0.285188 -3.785662 3.792822 0.3192943E+03
42 0.288320 -3.797179 -3.752483 0.3193014E+03
43 -0.172726 3.740029 -3.828487 0.3192901E+03
44 0.197433 3.793375 3.805987 0.3192932E+03
45 3.721735 -3.889702 -0.262348 0.3187090E+03
46 3.858851 3.815760 0.176111 0.3191533E+03
47 -3.813540 3.936452 -0.184154 0.3186359E+03
48 -3.821125 -3.838671 0.213853 0.3191533E+03
49 -3.786564 0.240908 -3.893521 0.3191570E+03
50 -3.781083 -0.164249 3.804277 0.3193030E+03
51 3.812111 0.157432 3.887485 0.3191601E+03
52 3.756238 -0.324531 -3.749621 0.3193075E+03
53 -0.003676 -0.023124 -0.051102 0.4276084E+05
54 -4.464814 3.872642 -0.909189 0.4612745E+00
55 4.527669 -3.925321 0.293869 0.4553824E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.551206 -0.549414 1.667921 0.7597187E-02 0.2919251E-01 0.6676540E-03 0.6930475E+00 -0.1424185E+01 0.5708410E-02 -0.4118693E-02 0.1589718E-02
57 -2.184088 1.188367 1.254265 0.2748897E-01 0.1071797E+00 0.1718642E-01 0.1609774E+01 -0.1129394E+02 0.2505224E-01 -0.2330956E-01 0.1742681E-02
58 -0.514636 1.678013 -0.586621 0.8521982E-02 0.3261049E-01 0.8343204E-03 0.7513175E+00 -0.1426840E+01 0.6455950E-02 -0.4759277E-02 0.1696673E-02
59 -1.437156 -1.063519 -2.240492 0.2520163E-01 0.9627548E-01 0.1084730E-01 0.1550524E+01 -0.2276797E+01 0.2226581E-01 -0.2046274E-01 0.1803064E-02
62 -1.686639 0.518531 -0.625604 0.8323765E-02 0.3132674E-01 0.7873499E-03 0.7520228E+00 -0.1451642E+01 0.6202724E-02 -0.4573763E-02 0.1628961E-02
63 -2.959343 -0.137889 -0.159032 0.4673873E-02 0.1812824E-01 0.3545579E-03 0.4966523E+00 -0.2343241E+01 0.3396516E-02 -0.2260972E-02 0.1135544E-02
74 -2.001685 2.012971 1.999166 0.1236195E-01 0.5695637E-01 0.1783296E-02 0.7996184E+00 -0.1090969E+01 0.1139037E-01 -0.8541644E-02 0.2848724E-02
76 -1.698853 -0.569718 0.506200 0.8051151E-02 0.3055053E-01 0.7535542E-03 0.7294984E+00 -0.1459176E+01 0.6020362E-02 -0.4403091E-02 0.1617271E-02
78 -1.783133 -1.743841 1.791562 0.1199499E-01 0.5887414E-01 0.2308730E-02 0.7356792E+00 -0.1256163E+01 0.1161704E-01 -0.8515552E-02 0.3101492E-02
79 -1.734685 1.772642 -1.780972 0.1170998E-01 0.5558190E-01 0.2061289E-02 0.7486407E+00 -0.1257675E+01 0.1099744E-01 -0.8099398E-02 0.2898039E-02
80 1.716339 0.527620 0.540835 0.7655756E-02 0.2851375E-01 0.6438141E-03 0.7186857E+00 -0.1437684E+01 0.5606142E-02 -0.4083847E-02 0.1522295E-02
82 -2.207545 -1.146378 -1.379886 0.2612729E-01 0.9917646E-01 0.1453540E-01 0.1598436E+01 -0.9059158E+01 0.2313471E-01 -0.2147531E-01 0.1659404E-02
91 -0.233239 -2.947575 -0.195983 0.5415720E-02 0.2212571E-01 0.4816577E-03 0.5201672E+00 -0.1825891E+01 0.4167162E-02 -0.2802898E-02 0.1364264E-02
94 0.553750 0.527430 1.679139 0.7276134E-02 0.2752140E-01 0.5945045E-03 0.6840857E+00 -0.1426525E+01 0.5371358E-02 -0.3862366E-02 0.1508992E-02
95 -1.444485 -2.209900 -1.057990 0.2624485E-01 0.1016548E+00 0.1227214E-01 0.1571178E+01 -0.2353336E+01 0.2359738E-01 -0.2178105E-01 0.1816325E-02
96 -0.559613 -1.673292 0.507524 0.8706664E-02 0.3322245E-01 0.9141726E-03 0.7643070E+00 -0.1490592E+01 0.6595080E-02 -0.4884549E-02 0.1710531E-02
97 0.198025 0.145359 -2.902665 0.5702106E-02 0.2329446E-01 0.6156745E-03 0.5383765E+00 -0.3051656E+01 0.4404959E-02 -0.2986304E-02 0.1418655E-02
100 0.562720 1.693863 0.520992 0.7706896E-02 0.2928258E-01 0.6790568E-03 0.7076248E+00 -0.1437287E+01 0.5743808E-02 -0.4166971E-02 0.1576837E-02
101 -1.051396 2.161416 1.371087 0.2726034E-01 0.1050478E+00 0.1510776E-01 0.1619739E+01 -0.3992628E+01 0.2459754E-01 -0.2293314E-01 0.1664399E-02
102 2.166956 -0.988531 1.507139 0.2497398E-01 0.9900296E-01 0.9745678E-02 0.1485176E+01 -0.1771540E+01 0.2262703E-01 -0.2050331E-01 0.2123714E-02
103 -0.532089 0.510824 -1.685030 0.9110391E-02 0.3455061E-01 0.1012313E-02 0.7925970E+00 -0.1521086E+01 0.6899465E-02 -0.5161277E-02 0.1738188E-02
104 1.648137 -0.528353 -0.558039 0.9544378E-02 0.3777457E-01 0.1146249E-02 0.7834171E+00 -0.1452875E+01 0.7528814E-02 -0.5613985E-02 0.1914829E-02
105 0.497784 -1.677183 -0.575063 0.9285165E-02 0.3669876E-01 0.1096053E-02 0.7702136E+00 -0.1468119E+01 0.7294205E-02 -0.5413720E-02 0.1880485E-02
112 -1.099469 1.348408 2.133355 0.2639240E-01 0.1053367E+00 0.1581033E-01 0.1530493E+01 -0.5838335E+01 0.2427351E-01 -0.2221283E-01 0.2060680E-02
117 0.126807 -0.124728 3.000644 0.5081857E-02 0.2027859E-01 0.4842320E-03 0.5104418E+00 -0.3431029E+01 0.3811058E-02 -0.2552469E-02 0.1258589E-02
118 2.213939 1.418096 -1.025613 0.2563590E-01 0.9898836E-01 0.1138751E-01 0.1551589E+01 -0.2244858E+01 0.2289761E-01 -0.2104813E-01 0.1849479E-02
120 0.219921 2.975780 -0.175445 0.5043558E-02 0.2017904E-01 0.4404671E-03 0.5065330E+00 -0.2333026E+01 0.3789062E-02 -0.2533365E-02 0.1255697E-02
123 -0.209619 -0.242864 -2.906698 0.5575182E-02 0.2258830E-01 0.5086085E-03 0.5347630E+00 -0.1884530E+01 0.4268025E-02 -0.2888974E-02 0.1379051E-02
126 0.543806 -0.558916 -1.647892 0.9624124E-02 0.3712508E-01 0.1176714E-02 0.8082538E+00 -0.1530177E+01 0.7437784E-02 -0.5594298E-02 0.1843487E-02
128 1.136409 1.325714 -2.204117 0.2761078E-01 0.1089012E+00 0.1611508E-01 0.1596045E+01 -0.3831839E+01 0.2539232E-01 -0.2355936E-01 0.1832968E-02
131 0.983118 -2.175371 1.447455 0.2814247E-01 0.1096987E+00 0.1431542E-01 0.1635619E+01 -0.2364817E+01 0.2575917E-01 -0.2409366E-01 0.1665505E-02
145 1.792908 1.775839 1.799669 0.1138932E-01 0.5345114E-01 0.1903130E-02 0.7432805E+00 -0.1250985E+01 0.1056391E-01 -0.7765028E-02 0.2798879E-02
147 1.489881 2.153423 -1.028230 0.2641042E-01 0.1022703E+00 0.1251558E-01 0.1578178E+01 -0.2384602E+01 0.2377007E-01 -0.2197258E-01 0.1797495E-02
150 1.735850 -1.768616 -1.707170 0.1270973E-01 0.6381611E-01 0.2724157E-02 0.7474404E+00 -0.1260300E+01 0.1262347E-01 -0.9292904E-02 0.3330562E-02
158 2.949927 -0.135162 0.180805 0.5422008E-02 0.2154886E-01 0.5673008E-03 0.5351257E+00 -0.5903431E+01 0.4071950E-02 -0.2756684E-02 0.1315265E-02
160 2.965836 0.177789 -0.143501 0.5338784E-02 0.2134908E-01 0.4910445E-03 0.5263864E+00 -0.2303804E+01 0.4026424E-02 -0.2715579E-02 0.1310846E-02
177 1.436746 -1.025234 2.169441 0.2485741E-01 0.9448787E-01 0.1086842E-01 0.1544058E+01 -0.2481833E+01 0.2182693E-01 -0.2003189E-01 0.1795040E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.756191 0.542157 1.709744 0.4110521E-01 0.1650648E+00 0.6314698E-01 0.2043871E+01 0.1756016E-01 0.4156793E-01 -0.4186966E-01 -0.3017349E-03
61 -2.831842 0.592741 -1.857937 0.1177968E+00 0.4965944E+00 0.7833237E+00 0.3927958E+01 0.7490573E-02 0.1640408E+00 -0.2039330E+00 -0.3989222E-01
64 -3.238205 -0.029281 3.233502 0.2422640E+00 0.8791693E+00 0.3146322E+01 0.7379418E+01 0.3344682E-02 0.4168514E+00 -0.6139106E+00 -0.1970591E+00
65 -3.238736 0.075610 -3.302477 0.2182712E+00 0.8140604E+00 0.2562064E+01 0.6698085E+01 0.4624464E-02 0.3628703E+00 -0.5222255E+00 -0.1593552E+00
67 -2.003340 -3.038977 -0.885895 0.1079954E+00 0.4431043E+00 0.6259580E+00 0.3808750E+01 0.3065636E-02 0.1441704E+00 -0.1775648E+00 -0.3339436E-01
68 -1.961781 2.997746 0.858195 0.1259521E+00 0.5196181E+00 0.8675796E+00 0.4196991E+01 0.1568834E-01 0.1774711E+00 -0.2250376E+00 -0.4756652E-01
69 -3.215867 3.263412 -0.080570 0.1471335E+00 0.5872500E+00 0.1208138E+01 0.4811820E+01 0.1092682E+00 0.2156142E+00 -0.2844159E+00 -0.6880172E-01
70 -3.264817 -3.253530 0.053541 0.2177892E+00 0.8120389E+00 0.2548682E+01 0.6690061E+01 0.4260356E-02 0.3616977E+00 -0.5203857E+00 -0.1586880E+00
71 -3.033241 0.872092 2.013418 0.1518883E+00 0.5949056E+00 0.1222743E+01 0.5008475E+01 0.3785944E-01 0.2232997E+00 -0.2978730E+00 -0.7457328E-01
72 -2.789816 1.832575 -0.594259 0.1512162E+00 0.6461947E+00 0.1337422E+01 0.4576996E+01 0.1823554E-01 0.2309337E+00 -0.3003187E+00 -0.6938503E-01
73 -2.991558 1.992239 0.861332 0.1209689E+00 0.4902721E+00 0.7867343E+00 0.4158779E+01 0.2192576E-01 0.1666676E+00 -0.2107671E+00 -0.4409954E-01
75 -1.764623 -1.746044 -0.560434 0.4228147E-01 0.1832677E+00 0.7931935E-01 0.1929497E+01 0.2130625E-01 0.4527854E-01 -0.4474017E-01 0.5383750E-03
77 -2.837315 -1.809857 0.584913 0.1121486E+00 0.4854182E+00 0.7192237E+00 0.3702432E+01 0.2304099E-01 0.1557875E+00 -0.1902205E+00 -0.3443297E-01
81 -1.997518 -0.892739 -3.077519 0.1027493E+00 0.4262703E+00 0.5675293E+00 0.3643844E+01 0.3870469E-02 0.1357643E+00 -0.1649611E+00 -0.2919675E-01
83 -1.756667 -0.546523 -1.774998 0.4156438E-01 0.1794570E+00 0.7590035E-01 0.1915086E+01 0.2932312E-01 0.4422932E-01 -0.4359438E-01 0.6349331E-03
84 -1.845516 -0.550789 2.814574 0.1291822E+00 0.5416814E+00 0.9169952E+00 0.4199592E+01 0.7056156E-02 0.1850653E+00 -0.2347102E+00 -0.4964492E-01
87 -1.795397 0.561885 -2.823889 0.1106419E+00 0.4797022E+00 0.6964200E+00 0.3663031E+01 0.2657038E-01 0.1531655E+00 -0.1864055E+00 -0.3323999E-01
89 -2.005661 0.861508 2.988429 0.1403908E+00 0.5564120E+00 0.1037449E+01 0.4696572E+01 0.3789250E-01 0.2016199E+00 -0.2641367E+00 -0.6251687E-01
90 -1.836350 -2.787985 0.572327 0.1104755E+00 0.4808934E+00 0.6985816E+00 0.3644806E+01 0.2531253E-01 0.1531807E+00 -0.1861380E+00 -0.3295735E-01
92 -1.713167 1.724170 0.492321 0.5042235E-01 0.2171059E+00 0.1184125E+00 0.2184306E+01 0.1692854E-01 0.5594371E-01 -0.5761096E-01 -0.1667243E-02
98 0.528242 -2.791461 -1.804426 0.1101765E+00 0.4504435E+00 0.6355075E+00 0.3873659E+01 0.1616189E-01 0.1477766E+00 -0.1829423E+00 -0.3516573E-01
99 -1.765479 2.805156 -0.597176 0.1267558E+00 0.5429646E+00 0.9197710E+00 0.4059335E+01 0.1414057E-01 0.1823306E+00 -0.2289200E+00 -0.4658943E-01
107 -0.566407 -1.752313 -1.768556 0.4842838E-01 0.1990188E+00 0.9606072E-01 0.2227848E+01 0.2004781E-01 0.5164413E-01 -0.5353355E-01 -0.1889417E-02
108 -0.861154 -3.044239 -2.032379 0.1609677E+00 0.6255324E+00 0.1374790E+01 0.5247202E+01 0.3882344E-01 0.2410177E+00 -0.3256523E+00 -0.8463459E-01
109 -0.593112 -2.777358 1.850886 0.1580806E+00 0.6587925E+00 0.1407354E+01 0.4834248E+01 0.6573761E-02 0.2424973E+00 -0.3202965E+00 -0.7779921E-01
111 -0.520955 1.749900 1.717068 0.3806026E-01 0.1512749E+00 0.5169329E-01 0.1961699E+01 0.1331954E-01 0.3757732E-01 -0.3733590E-01 0.2414163E-03
113 -0.518612 1.811406 -2.807526 0.1558196E+00 0.6489438E+00 0.1361861E+01 0.4791186E+01 0.7108788E-02 0.2377077E+00 -0.3131795E+00 -0.7547179E-01
115 -0.831489 2.006598 2.993176 0.1310779E+00 0.5146629E+00 0.8877632E+00 0.4528690E+01 0.2265925E-01 0.1828917E+00 -0.2371176E+00 -0.5422595E-01
116 -0.864334 -2.038541 -3.075364 0.1686940E+00 0.6520048E+00 0.1519132E+01 0.5443296E+01 0.4061800E-01 0.2565448E+00 -0.3500883E+00 -0.9354357E-01
119 -0.614540 -1.801036 2.837013 0.1482919E+00 0.6135063E+00 0.1225582E+01 0.4666483E+01 0.1363216E-01 0.2215392E+00 -0.2897019E+00 -0.6816267E-01
121 -0.531388 2.815776 -1.841360 0.1479515E+00 0.5996243E+00 0.1199470E+01 0.4756269E+01 0.1199995E-01 0.2187697E+00 -0.2876332E+00 -0.6886358E-01
122 -0.824682 3.023179 2.017945 0.1426592E+00 0.5630516E+00 0.1073206E+01 0.4766846E+01 0.2794390E-01 0.2056744E+00 -0.2705860E+00 -0.6491155E-01
127 -0.478984 -0.496211 -0.517693 0.1873132E+00 0.5156741E+00 0.1385788E+01 0.8194425E+01 0.4238404E-02 0.2620146E+00 -0.3951106E+00 -0.1330960E+00
129 0.066609 0.019066 -2.906006 0.5723201E-02 0.2263882E-01 0.7105081E-03 0.5573883E+00 0.2480883E+01 0.4298911E-02 -0.2938119E-02 0.1360793E-02
130 -0.476397 0.456835 0.419074 0.1829089E+00 0.4876633E+00 0.1282073E+01 0.8328196E+01 0.2440510E-02 0.2505004E+00 -0.3790849E+00 -0.1285845E+00
132 0.079439 -3.235603 -3.221323 0.2409321E+00 0.8868453E+00 0.3139714E+01 0.7248638E+01 0.3941211E-02 0.4156584E+00 -0.6096055E+00 -0.1939471E+00
133 0.553937 1.728311 -1.752515 0.4479804E-01 0.1822215E+00 0.7874534E-01 0.2136872E+01 0.4217575E-01 0.4659459E-01 -0.4763380E-01 -0.1039207E-02
134 1.743032 0.525599 -1.739371 0.4912558E-01 0.2013219E+00 0.9913806E-01 0.2255459E+01 0.1680026E-01 0.5247336E-01 -0.5461626E-01 -0.2142897E-02
135 0.575401 1.847266 2.835126 0.1510220E+00 0.6279812E+00 0.1276687E+01 0.4699663E+01 0.8738985E-02 0.2276343E+00 -0.2982734E+00 -0.7063905E-01
136 0.799417 -3.002832 2.025467 0.1223071E+00 0.4788686E+00 0.7632370E+00 0.4336602E+01 0.3348902E-01 0.1663391E+00 -0.2129610E+00 -0.4662190E-01
137 0.796847 -2.020458 3.035046 0.1544765E+00 0.6102352E+00 0.1272406E+01 0.5022115E+01 0.2851214E-01 0.2294005E+00 -0.3062422E+00 -0.7684170E-01
138 0.538702 -1.834482 -2.768869 0.1367331E+00 0.5732204E+00 0.1037752E+01 0.4362621E+01 0.9959654E-02 0.1997344E+00 -0.2561637E+00 -0.5642928E-01
139 0.503723 -1.742797 1.745850 0.4070600E-01 0.1635246E+00 0.6163351E-01 0.2029834E+01 0.4644544E-01 0.4108444E-01 -0.4128772E-01 -0.2032775E-03
140 0.885225 1.967767 -3.029853 0.1202656E+00 0.4685605E+00 0.7308147E+00 0.4309398E+01 0.2286421E-01 0.1622273E+00 -0.2073145E+00 -0.4508719E-01
141 0.589248 2.829902 1.844564 0.1570766E+00 0.6450132E+00 0.1371676E+01 0.4885364E+01 0.9996173E-02 0.2387990E+00 -0.3163448E+00 -0.7754574E-01
142 0.882789 2.988599 -2.047504 0.1541330E+00 0.6058993E+00 0.1262070E+01 0.5039323E+01 0.2997664E-01 0.2282050E+00 -0.3049352E+00 -0.7673016E-01
143 0.074172 3.241499 3.240520 0.2414551E+00 0.8717902E+00 0.3111446E+01 0.7400514E+01 0.1021520E-02 0.4141190E+00 -0.6102905E+00 -0.1961715E+00
144 0.470606 -0.496099 0.429239 0.1801726E+00 0.4760241E+00 0.1230680E+01 0.8320168E+01 0.1072617E-01 0.2443624E+00 -0.3697188E+00 -0.1253564E+00
146 1.772035 1.722977 -0.525857 0.3999092E-01 0.1722892E+00 0.6925120E-01 0.1870499E+01 0.1646027E-01 0.4214266E-01 -0.4121300E-01 0.9296543E-03
149 1.756939 -2.769220 -0.518032 0.1625047E+00 0.7000469E+00 0.1524054E+01 0.4763535E+01 0.3031710E-01 0.2556202E+00 -0.3362287E+00 -0.8060851E-01
151 1.850173 2.814217 0.602240 0.1125211E+00 0.4872066E+00 0.7234030E+00 0.3709284E+01 0.2021386E-01 0.1565006E+00 -0.1911995E+00 -0.3469894E-01
152 1.815286 0.597749 2.858510 0.1217721E+00 0.5240519E+00 0.8546285E+00 0.3933859E+01 0.1849232E-01 0.1732397E+00 -0.2154665E+00 -0.4222676E-01
153 2.017036 0.828474 -3.024626 0.1552298E+00 0.6043323E+00 0.1276329E+01 0.5112452E+01 0.5513929E-01 0.2294562E+00 -0.3078293E+00 -0.7837312E-01
154 1.924874 -2.990597 0.884439 0.1538794E+00 0.5996263E+00 0.1246251E+01 0.5078085E+01 0.4548814E-01 0.2268108E+00 -0.3037150E+00 -0.7690421E-01
155 2.045109 2.987605 -0.884713 0.1101701E+00 0.4551444E+00 0.6557818E+00 0.3833279E+01 0.6473659E-02 0.1485530E+00 -0.1833200E+00 -0.3476695E-01
156 1.688316 -1.733488 0.536531 0.6120150E-01 0.2478729E+00 0.1611454E+00 0.2642333E+01 0.1469079E-01 0.6860225E-01 -0.7523629E-01 -0.6634040E-02
157 2.766343 -0.575065 -1.778616 0.1218342E+00 0.5010075E+00 0.7948663E+00 0.4118298E+01 0.1720912E-01 0.1694720E+00 -0.2136922E+00 -0.4422014E-01
159 3.038634 0.814616 -2.016314 0.1610722E+00 0.6308754E+00 0.1384462E+01 0.5208397E+01 0.4198425E-01 0.2420563E+00 -0.3263937E+00 -0.8433745E-01
161 3.011861 -0.893740 2.026972 0.9967619E-01 0.4188932E+00 0.5387459E+00 0.3525025E+01 0.6686775E-02 0.1313409E+00 -0.1579585E+00 -0.2661761E-01
162 3.207413 -0.125626 -3.202370 0.2416049E+00 0.8897023E+00 0.3161018E+01 0.7259020E+01 0.4751623E-02 0.4173823E+00 -0.6123391E+00 -0.1949568E+00
163 2.955560 -0.065944 0.109472 0.5424852E-02 0.2128554E-01 0.6094003E-03 0.5422194E+00 0.5656869E+01 0.4028483E-02 -0.2735581E-02 0.1292902E-02
164 3.244200 0.044396 3.303881 0.2187038E+00 0.8094208E+00 0.2558390E+01 0.6758745E+01 0.4563399E-02 0.3628480E+00 -0.5233408E+00 -0.1604928E+00
165 2.849484 0.577841 1.870243 0.1338226E+00 0.5691189E+00 0.1027337E+01 0.4239285E+01 0.1893686E-01 0.1953805E+00 -0.2484813E+00 -0.5310081E-01
166 3.150334 -3.241778 -0.042732 0.1608480E+00 0.6106476E+00 0.1376814E+01 0.5368443E+01 0.1191874E+00 0.2383674E+00 -0.3240729E+00 -0.8570550E-01
167 3.064933 1.956539 -0.866681 0.1081918E+00 0.4446181E+00 0.6302232E+00 0.3807295E+01 0.4995268E-02 0.1446360E+00 -0.1781175E+00 -0.3348151E-01
168 2.869427 1.814250 0.603188 0.1314313E+00 0.5594261E+00 0.9902843E+00 0.4185060E+01 0.2079506E-01 0.1907890E+00 -0.2417215E+00 -0.5093249E-01
169 3.289276 3.234528 0.054252 0.2179915E+00 0.8101215E+00 0.2547942E+01 0.6716284E+01 0.4168613E-02 0.3617288E+00 -0.5209273E+00 -0.1591984E+00
170 -3.066992 -2.018060 -0.897856 0.1303286E+00 0.5279586E+00 0.9219610E+00 0.4372663E+01 0.9481346E-02 0.1841841E+00 -0.2363786E+00 -0.5219449E-01
171 -3.059176 -0.873723 -2.055252 0.1302165E+00 0.5249233E+00 0.9167850E+00 0.4391646E+01 0.4256613E-02 0.1835404E+00 -0.2358500E+00 -0.5230960E-01
172 -2.827712 -0.547053 1.843343 0.1569633E+00 0.6503018E+00 0.1378194E+01 0.4839812E+01 0.8363307E-02 0.2395227E+00 -0.3164700E+00 -0.7694728E-01
173 -0.135644 -3.218612 3.248176 0.2409036E+00 0.8733929E+00 0.3104383E+01 0.7358836E+01 0.7348864E-02 0.4133636E+00 -0.6083790E+00 -0.1950154E+00
174 -0.034425 3.197838 -3.255412 0.2403874E+00 0.8779461E+00 0.3106836E+01 0.7294544E+01 0.7743118E-02 0.4131667E+00 -0.6068468E+00 -0.1936802E+00
175 0.479859 0.453086 -0.507211 0.1865941E+00 0.5101886E+00 0.1369287E+01 0.8229606E+01 0.2467034E-02 0.2599752E+00 -0.3924033E+00 -0.1324281E+00
176 1.743363 -0.530970 1.750045 0.3658687E-01 0.1554545E+00 0.5540261E-01 0.1787388E+01 0.2964044E-01 0.3748647E-01 -0.3610932E-01 0.1377148E-02
178 1.980271 -0.872895 3.042682 0.1110766E+00 0.4601848E+00 0.6687973E+00 0.3843428E+01 0.4926683E-02 0.1503928E+00 -0.1857393E+00 -0.3534656E-01
179 1.811931 -0.581446 -2.751464 0.1365416E+00 0.5773428E+00 0.1040882E+01 0.4321365E+01 0.9848016E-02 0.2001783E+00 -0.2560210E+00 -0.5584265E-01
180 2.721925 -1.803828 -0.510957 0.1536157E+00 0.6407546E+00 0.1317508E+01 0.4738570E+01 0.2188975E-01 0.2333033E+00 -0.3064179E+00 -0.7311464E-01
181 2.953307 -2.028180 0.872814 0.1690189E+00 0.6761438E+00 0.1563983E+01 0.5265823E+01 0.2681637E-01 0.2610428E+00 -0.3530497E+00 -0.9200690E-01
182 -4.316849 3.884723 -0.746249 0.3351768E+00 -0.1757146E+01 0.6378138E+01 -0.6342520E+01 0.1727497E-02 0.1715062E+00 -0.7822989E+00 -0.6107927E+00
183 4.346211 -3.914273 0.171553 0.3324512E+00 -0.1770237E+01 0.6334540E+01 -0.6210525E+01 0.4387551E-03 0.1630480E+00 -0.7686553E+00 -0.6056073E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
66 -2.394591 -0.043816 -0.063398 0.4189891E-02 0.1664905E-01 0.1331664E-03 0.4507077E+00 -0.3377035E+00 0.3087502E-02 -0.2012742E-02 0.1074760E-02
85 -1.131000 -1.080723 1.129895 0.4880278E-02 0.1852232E-01 0.1267193E-03 0.5223866E+00 -0.2404337E+00 0.3490213E-02 -0.2349845E-02 0.1140368E-02
86 -1.122750 1.115618 -1.141703 0.5215158E-02 0.1942162E-01 0.1383895E-03 0.5564680E+00 -0.2950938E+00 0.3687249E-02 -0.2519094E-02 0.1168155E-02
88 -1.924695 1.935994 1.921939 0.1233124E-01 0.5620557E-01 0.1417066E-02 0.8069471E+00 -0.8741997E+00 0.1125738E-01 -0.8463375E-02 0.2794009E-02
93 0.005304 0.001694 2.302482 0.4085473E-02 0.1631467E-01 0.1135326E-03 0.4410003E+00 -0.2752190E+00 0.3018894E-02 -0.1959120E-02 0.1059774E-02
106 0.003147 -0.021272 -2.322159 0.4948073E-02 0.2011144E-01 0.1949221E-03 0.4923005E+00 -0.3568191E+00 0.3764442E-02 -0.2501025E-02 0.1263417E-02
110 0.057124 2.344214 -0.016659 0.4298453E-02 0.1734658E-01 0.1362276E-03 0.4514258E+00 -0.3021202E+00 0.3217375E-02 -0.2098106E-02 0.1119269E-02
114 1.098092 -1.142580 -1.115253 0.5648130E-02 0.2231300E-01 0.1809772E-03 0.5532181E+00 -0.2737035E+00 0.4233164E-02 -0.2888079E-02 0.1345085E-02
124 1.123354 1.095865 1.122676 0.4552547E-02 0.1674309E-01 0.1034793E-03 0.5146772E+00 -0.9467588E-01 0.3149569E-02 -0.2113365E-02 0.1036204E-02
125 -0.063488 -2.333246 -0.029157 0.4763223E-02 0.1966550E-01 0.1825719E-03 0.4725084E+00 -0.4336575E+00 0.3664756E-02 -0.2413135E-02 0.1251621E-02
148 2.333440 0.040474 0.030406 0.4566632E-02 0.1844911E-01 0.1553392E-03 0.4694951E+00 -0.3034447E+00 0.3435759E-02 -0.2259240E-02 0.1176519E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 139 1 13 2.453715 2.455125 31
2 119 1 24 1.917935 1.918340 25
3 109 1 26 1.895370 1.895685 27
4 137 1 33 1.913674 1.914241 29
5 136 1 39 2.004178 2.004538 26
6 173 1 41 1.742263 1.742269 23
7 107 2 14 2.377554 2.379364 28
8 138 2 21 1.949752 1.950204 27
9 98 2 28 2.039047 2.039363 25
10 116 2 36 1.878920 1.879322 25
11 108 2 37 1.897669 1.898199 25
12 132 2 42 1.741849 1.741859 23
13 133 3 15 2.411079 2.412847 30
14 113 3 23 1.901072 1.901395 26
15 121 3 25 1.922170 1.922452 25
16 140 3 34 2.012160 2.012762 26
17 142 3 40 1.915313 1.915880 28
18 174 3 43 1.742909 1.742913 23
19 111 4 16 2.482411 2.483833 29
20 135 4 22 1.912399 1.912727 28
21 141 4 27 1.897798 1.898110 28
22 115 4 35 1.977880 1.978494 26
23 122 4 38 1.944218 1.944577 26
24 143 4 44 1.741453 1.741461 23
25 156 5 13 2.277325 2.279088 29
26 180 5 18 1.905433 1.906022 26
27 149 5 28 1.881725 1.882357 28
28 181 5 29 1.878105 1.878803 26
29 154 5 39 1.916045 1.916814 27
30 166 5 45 1.897022 1.898454 27
31 146 6 15 2.448593 2.450681 30
32 168 6 20 1.963207 1.963396 26
33 151 6 27 2.019678 2.019962 26
34 167 6 31 2.046499 2.046826 24
35 155 6 40 2.041038 2.041365 25
36 169 6 46 1.781044 1.781044 23
37 92 7 16 2.346112 2.347958 28
38 72 7 19 1.909528 1.909850 24
39 99 7 25 1.975961 1.976286 25
40 73 7 32 2.005666 2.006082 24
41 68 7 38 1.990016 1.990430 26
42 69 7 47 1.926407 1.927922 24
43 75 8 14 2.425880 2.427891 27
44 77 8 17 2.021011 2.021286 24
45 90 8 26 2.027692 2.027908 27
46 170 8 30 1.976266 1.976618 26
47 67 8 37 2.047398 2.047745 25
48 70 8 48 1.781350 1.781359 23
49 83 9 14 2.434070 2.435933 27
50 61 9 19 2.006762 2.006886 25
51 87 9 23 2.027728 2.027944 27
52 171 9 30 1.977154 1.977503 26
53 81 9 36 2.065681 2.066020 25
54 65 9 49 1.780428 1.780435 23
55 60 10 16 2.448809 2.450320 27
56 172 10 17 1.897590 1.897925 27
57 84 10 24 1.971457 1.971864 24
58 71 10 32 1.919030 1.919412 24
59 89 10 35 1.949987 1.950636 27
60 64 10 50 1.740035 1.740041 22
61 176 11 13 2.489048 2.490928 29
62 165 11 20 1.956393 1.956582 27
63 152 11 22 1.989245 1.989497 25
64 161 11 29 2.074322 2.074527 28
65 178 11 33 2.037220 2.037549 25
66 164 11 51 1.779879 1.779883 27
67 134 12 15 2.372948 2.374723 30
68 157 12 18 1.997159 1.997612 29
69 179 12 21 1.949725 1.950166 27
70 159 12 31 1.896986 1.897505 27
71 153 12 34 1.910857 1.911418 28
72 162 12 52 1.740769 1.740776 27
73 144 13 53 1.712795 1.712832 24
74 127 14 53 1.694568 1.694574 21
75 175 15 53 1.696871 1.696878 20
76 130 16 53 1.706198 1.706205 22
77 163 18 20 3.287453 3.297254 35
78 129 21 23 3.250052 3.256965 35
79 183 45 55 0.979886 0.980128 20
80 182 47 54 0.976681 0.976843 19

Timing

Factor
Cpu 285269.09
System 493.37
Elapsed 287544.46


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