GENERAL INFO

Title: /AsTaW As01Ta07W04O39-1H-iso-14637890
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114924
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta7W4
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: -13
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 0.54
System 0.04
Elapsed 1.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 2.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.84
System 0.03
Elapsed 2.57

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.68

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -344.8190 eV
Kinetic Energy 413.6041 eV
Coulomb (Steric+OrbInt) Energy 102.6431 eV
XC Energy -449.0011 eV
Solvation -200.0735 eV
Total Bonding Energy -477.6463 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059508
Orthogonalized Fragments: 0.00038576095029
SCF: 0.00028116148003

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
2.79713734 -5.81194234 -6.35597752 9.05544594

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.86919685 -14.72366869 37.07716490 23.22480216 16.12017335 11.64439469

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.609863 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.545 41.820 238.939 330.304
Internal Energy (kcal.mol-1): 0.889 0.889 121.316 123.093
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.710 226.671
G (kJ.mol-1 // kcal.mol-1) -45980.4 // -10989.6

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.068881 -2.572259 2.615891
Ta -0.112540 2.599711 2.566966
Ta 2.614001 2.556462 -0.144934
Ta -2.607856 2.539917 0.134524
Ta -2.612622 -2.565949 -0.079571
Ta -2.613495 0.129654 2.648281
Ta 2.563139 -0.029178 -2.687650
As -0.088569 -0.057490 -0.056853
W 0.099271 2.519995 -2.564689
W 2.493755 -2.680025 0.048185
W -2.630097 -0.174939 -2.641792
W 2.591266 -0.114736 2.585902
O 0.927472 -1.048093 0.931065
O -1.105979 -1.031467 -1.011619
O 0.940985 0.911281 -1.041836
O -0.992479 0.964127 1.002821
O -3.111014 -1.179824 1.216298
O 2.999885 -1.263368 -1.125545
O -3.011952 1.132157 -1.139147
O 3.095146 1.161306 1.244062
O 1.485538 -1.254503 -3.498504
O 1.203686 1.124393 3.062702
O -1.174607 1.144895 -3.026432
O -1.221536 -1.204107 3.171592
O -1.117478 3.032247 -1.189321
O -1.223934 -3.125063 1.238802
O 1.174748 3.049776 1.165769
O 1.310546 -3.400025 -1.079737
O 3.420027 -1.491395 1.572780
O -3.529883 -1.539480 -1.617168
O 3.507536 1.536155 -1.499283
O -3.549204 1.565015 1.587768
O 1.553998 -1.477737 3.499597
O 1.503326 1.554577 -3.483388
O -1.542375 1.551015 3.539331
O -1.906857 -1.313125 -3.822499
O -1.575157 -3.737160 -1.410759
O -1.548837 3.523788 1.552369
O 1.597617 -3.461430 1.597672
O 1.490206 3.461176 -1.587521
O -0.165143 -3.848662 3.900864
O 4.062715 -0.130668 -3.760102
O -0.265785 3.736026 -3.813931
O 0.270325 3.847149 3.852004
O 3.899244 -3.777578 -0.097499
O 3.838479 3.872702 0.197857
O -3.848273 3.824909 -0.274566
O -3.963291 -3.765629 0.184805
O -3.986255 0.448949 -3.634617
O -3.893126 -0.190532 3.915072
O 3.826463 0.204983 3.828658
H -0.631409 -3.437242 -1.378377

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 76
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.068881 -2.572259 2.615891 0.3882647E+07
2 -0.112540 2.599711 2.566966 0.3882647E+07
3 2.614001 2.556462 -0.144934 0.3882647E+07
4 -2.607856 2.539917 0.134524 0.3882647E+07
5 -2.612622 -2.565949 -0.079571 0.3882647E+07
6 -2.613495 0.129654 2.648281 0.3882647E+07
7 2.563139 -0.029178 -2.687650 0.3882647E+07
8 -0.088569 -0.057490 -0.056853 0.4276093E+05
9 0.099271 2.519995 -2.564689 0.4361414E+07
10 2.493755 -2.680025 0.048185 0.4361415E+07
11 -2.630097 -0.174939 -2.641792 0.4361415E+07
12 2.591266 -0.114736 2.585902 0.4361415E+07
13 0.927472 -1.048093 0.931065 0.3190360E+03
14 -1.105979 -1.031467 -1.011619 0.3190681E+03
15 0.940985 0.911281 -1.041836 0.3190245E+03
16 -0.992479 0.964127 1.002821 0.3189806E+03
17 -3.111014 -1.179824 1.216298 0.3188190E+03
18 2.999885 -1.263368 -1.125545 0.3188104E+03
19 -3.011952 1.132157 -1.139147 0.3188617E+03
20 3.095146 1.161306 1.244062 0.3188335E+03
21 1.485538 -1.254503 -3.498504 0.3190832E+03
22 1.203686 1.124393 3.062702 0.3188494E+03
23 -1.174607 1.144895 -3.026432 0.3188414E+03
24 -1.221536 -1.204107 3.171592 0.3188115E+03
25 -1.117478 3.032247 -1.189321 0.3188622E+03
26 -1.223934 -3.125063 1.238802 0.3188063E+03
27 1.174748 3.049776 1.165769 0.3188265E+03
28 1.310546 -3.400025 -1.079737 0.3191685E+03
29 3.420027 -1.491395 1.572780 0.3189364E+03
30 -3.529883 -1.539480 -1.617168 0.3188527E+03
31 3.507536 1.536155 -1.499283 0.3188951E+03
32 -3.549204 1.565015 1.587768 0.3188283E+03
33 1.553998 -1.477737 3.499597 0.3188676E+03
34 1.503326 1.554577 -3.483388 0.3188637E+03
35 -1.542375 1.551015 3.539331 0.3188333E+03
36 -1.906857 -1.313125 -3.822499 0.3191426E+03
37 -1.575157 -3.737160 -1.410759 0.3186235E+03
38 -1.548837 3.523788 1.552369 0.3188332E+03
39 1.597617 -3.461430 1.597672 0.3188602E+03
40 1.490206 3.461176 -1.587521 0.3188605E+03
41 -0.165143 -3.848662 3.900864 0.3190173E+03
42 4.062715 -0.130668 -3.760102 0.3189742E+03
43 -0.265785 3.736026 -3.813931 0.3191244E+03
44 0.270325 3.847149 3.852004 0.3190027E+03
45 3.899244 -3.777578 -0.097499 0.3190938E+03
46 3.838479 3.872702 0.197857 0.3190059E+03
47 -3.848273 3.824909 -0.274566 0.3190041E+03
48 -3.963291 -3.765629 0.184805 0.3190192E+03
49 -3.986255 0.448949 -3.634617 0.3190889E+03
50 -3.893126 -0.190532 3.915072 0.3190070E+03
51 3.826463 0.204983 3.828658 0.3191160E+03
52 -0.631409 -3.437242 -1.378377 0.4529996E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.694389 0.536110 -0.515209 0.9618426E-02 0.3609802E-01 0.1144173E-02 0.8304302E+00 -0.1570626E+01 0.7265373E-02 -0.5506242E-02 0.1759131E-02
54 -2.239970 1.135193 1.386576 0.2370777E-01 0.8525372E-01 0.1033158E-01 0.1581434E+01 -0.5144572E+01 0.1982658E-01 -0.1833974E-01 0.1486847E-02
55 -1.246693 1.245852 2.239340 0.2425785E-01 0.9064775E-01 0.1257728E-01 0.1545290E+01 -0.6508734E+02 0.2094450E-01 -0.1922706E-01 0.1717437E-02
56 -1.743879 -0.544192 0.596720 0.8400054E-02 0.3084786E-01 0.7944827E-03 0.7753983E+00 -0.1500773E+01 0.6137952E-02 -0.4563937E-02 0.1574014E-02
57 -2.995772 -0.255910 -0.203017 0.5432695E-02 0.2100646E-01 0.4429161E-03 0.5507473E+00 -0.1921919E+01 0.3983129E-02 -0.2714643E-02 0.1268486E-02
60 -3.011623 0.165076 0.228359 0.5519422E-02 0.2107751E-01 0.4993233E-03 0.5635725E+00 -0.2767826E+01 0.4007865E-02 -0.2746352E-02 0.1261513E-02
61 -0.586499 1.644683 -0.544007 0.8323709E-02 0.3165403E-01 0.8122373E-03 0.7442388E+00 -0.1462225E+01 0.6257261E-02 -0.4601015E-02 0.1656246E-02
62 -1.252205 2.213734 1.258096 0.2428119E-01 0.8892002E-01 0.1193098E-01 0.1577842E+01 -0.1471291E+02 0.2066591E-01 -0.1910181E-01 0.1564095E-02
67 0.534492 0.478587 1.692573 0.7306631E-02 0.2806870E-01 0.6061845E-03 0.6754391E+00 -0.1406143E+01 0.5468062E-02 -0.3918949E-02 0.1549112E-02
72 1.619446 -2.194911 -2.134891 0.5723838E-02 0.2259371E-01 0.6080947E-03 0.5586045E+00 -0.3162091E+01 0.4291492E-02 -0.2934555E-02 0.1356936E-02
76 0.005364 -3.233375 0.025035 0.4376271E-02 0.1639122E-01 0.3139321E-03 0.4922384E+00 -0.3017389E+01 0.3068053E-02 -0.2038301E-02 0.1029752E-02
80 -2.057389 2.050294 2.067180 0.1131663E-01 0.4463743E-01 0.1093264E-02 0.8805944E+00 -0.1087767E+01 0.9077382E-02 -0.6995408E-02 0.2081974E-02
83 0.541013 1.667089 0.488251 0.7355862E-02 0.2766176E-01 0.6017335E-03 0.6930896E+00 -0.1429978E+01 0.5409129E-02 -0.3902819E-02 0.1506310E-02
84 -1.829424 -1.807192 1.854531 0.1117594E-01 0.5003877E-01 0.1665021E-02 0.7693306E+00 -0.1248637E+01 0.9943810E-02 -0.7377928E-02 0.2565883E-02
85 -2.304112 -1.429155 -1.111603 0.2787777E-01 0.1098766E+00 0.1610141E-01 0.1607453E+01 -0.3380582E+01 0.2567198E-01 -0.2387483E-01 0.1797157E-02
88 -0.645063 -1.734549 0.546142 0.8013900E-02 0.2915634E-01 0.6818457E-03 0.7584960E+00 -0.1451924E+01 0.5780847E-02 -0.4272609E-02 0.1508238E-02
91 -0.193166 3.002948 0.191742 0.5499836E-02 0.2120930E-01 0.4898214E-03 0.5567623E+00 -0.2358755E+01 0.4026905E-02 -0.2751486E-02 0.1275419E-02
92 -0.593385 -0.594130 1.728052 0.7202429E-02 0.2651248E-01 0.5403118E-03 0.6981700E+00 -0.1403913E+01 0.5190005E-02 -0.3751891E-02 0.1438114E-02
94 -0.632926 0.482096 -1.688303 0.8754087E-02 0.3417050E-01 0.9763944E-03 0.7498595E+00 -0.1501659E+01 0.6762712E-02 -0.4982798E-02 0.1779914E-02
95 -0.142446 0.107697 3.073627 0.4899702E-02 0.1874044E-01 0.4086317E-03 0.5197361E+00 -0.3288131E+01 0.3529243E-02 -0.2373377E-02 0.1155866E-02
97 -1.766138 1.758150 -1.763672 0.1183371E-01 0.5683124E-01 0.2152407E-02 0.7451225E+00 -0.1256459E+01 0.1123630E-01 -0.8264789E-02 0.2971510E-02
98 2.201415 0.958623 -1.504186 0.2138078E-01 0.7611150E-01 0.6869718E-02 0.1491199E+01 -0.2341411E+01 0.1741431E-01 -0.1580074E-01 0.1613567E-02
100 -0.239227 -1.069390 -2.730521 0.2310472E-02 0.8526488E-02 0.5308699E-04 0.3263454E+00 -0.1299415E+01 0.1537022E-02 -0.9424224E-03 0.5945998E-03
105 -0.196283 -0.452323 -3.364527 0.2588663E-02 0.9426714E-02 0.7452144E-04 0.3567620E+00 -0.1485408E+01 0.1711248E-02 -0.1065817E-02 0.6454306E-03
113 0.296366 -2.047391 -0.771261 0.4513683E-02 0.1704681E-01 0.3244635E-03 0.4983353E+00 -0.2425362E+01 0.3195095E-02 -0.2128487E-02 0.1066608E-02
114 1.692210 0.529812 0.526355 0.6444348E-02 0.2420563E-01 0.4532251E-03 0.6353239E+00 -0.1410438E+01 0.4675038E-02 -0.3298670E-02 0.1376368E-02
118 0.179399 2.998641 -0.167204 0.5558989E-02 0.2181538E-01 0.5554787E-03 0.5510320E+00 -0.3275566E+01 0.4136770E-02 -0.2819696E-02 0.1317074E-02
125 1.634764 -0.582044 -0.586281 0.7998514E-02 0.3156088E-01 0.7871539E-03 0.6984675E+00 -0.1435112E+01 0.6178657E-02 -0.4467094E-02 0.1711563E-02
128 1.470997 0.913996 -2.241835 0.2435556E-01 0.9320882E-01 0.9676563E-02 0.1512933E+01 -0.2066603E+01 0.2141058E-01 -0.1951896E-01 0.1891623E-02
130 1.037750 -2.231108 1.431632 0.2586016E-01 0.9850086E-01 0.1261155E-01 0.1582068E+01 -0.3067543E+01 0.2290994E-01 -0.2119466E-01 0.1715277E-02
136 1.144593 -1.315756 2.194982 0.2324786E-01 0.8763376E-01 0.1108070E-01 0.1489064E+01 -0.6387173E+01 0.2004281E-01 -0.1817717E-01 0.1865634E-02
137 2.159249 -1.395600 1.099211 0.2443218E-01 0.9598073E-01 0.1264270E-01 0.1476951E+01 -0.4256971E+01 0.2190341E-01 -0.1981163E-01 0.2091775E-02
143 2.069442 -2.072192 2.119204 0.1177498E-01 0.5358020E-01 0.1727845E-02 0.7838075E+00 -0.1174381E+01 0.1067989E-01 -0.7964730E-02 0.2715160E-02
144 1.801221 1.783094 1.799331 0.1155851E-01 0.5422271E-01 0.1953899E-02 0.7509338E+00 -0.1249963E+01 0.1073369E-01 -0.7911697E-02 0.2821990E-02
145 2.076670 2.011094 -2.071126 0.1108415E-01 0.4709575E-01 0.1297632E-02 0.8062487E+00 -0.1143426E+01 0.9431412E-02 -0.7088886E-02 0.2342525E-02
146 1.433295 2.146274 -1.063018 0.2294865E-01 0.8521826E-01 0.8403604E-02 0.1498566E+01 -0.2234432E+01 0.1952409E-01 -0.1774362E-01 0.1780472E-02
152 3.027070 0.082951 -0.084498 0.4519787E-02 0.1737796E-01 0.3489660E-03 0.4899417E+00 -0.3134900E+01 0.3251084E-02 -0.2157678E-02 0.1093405E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.769799 0.531097 1.788331 0.3953423E-01 0.1657642E+00 0.6554603E-01 0.1907266E+01 0.1944868E-01 0.4080055E-01 -0.4016005E-01 0.6404992E-03
59 -1.817608 -1.756810 -0.525661 0.5177624E-01 0.2165987E+00 0.1239374E+00 0.2288275E+01 0.1969210E-01 0.5675135E-01 -0.5935301E-01 -0.2601665E-02
63 -1.764178 1.716428 0.555251 0.4351905E-01 0.1833906E+00 0.8257306E-01 0.2023183E+01 0.2008326E-01 0.4602479E-01 -0.4620194E-01 -0.1771474E-03
64 -3.084103 -2.019069 -0.892344 0.1039971E+00 0.4268832E+00 0.5748070E+00 0.3712556E+01 0.3598755E-01 0.1371817E+00 -0.1676426E+00 -0.3046090E-01
65 -3.095466 -0.899916 -2.086107 0.1496163E+00 0.5598845E+00 0.1143784E+01 0.5189749E+01 0.2997626E-01 0.2143833E+00 -0.2887954E+00 -0.7441214E-01
66 -3.272156 3.227963 -0.083670 0.1899991E+00 0.7274762E+00 0.1953606E+01 0.5948127E+01 0.3364250E-02 0.3015428E+00 -0.4212165E+00 -0.1196737E+00
68 -3.010631 0.001235 0.061592 0.5556347E-02 0.2084120E-01 0.6090429E-03 0.5763320E+00 0.2254573E+01 0.3974010E-02 -0.2737721E-02 0.1236289E-02
69 -2.868520 -0.564307 1.887534 0.1197584E+00 0.5037094E+00 0.8001502E+00 0.3980548E+01 0.2215887E-01 0.1674949E+00 -0.2090624E+00 -0.4156752E-01
71 -1.834119 -0.584782 -1.787584 0.4690907E-01 0.1831202E+00 0.8586726E-01 0.2295998E+01 0.2416255E-01 0.4803853E-01 -0.5029700E-01 -0.2258470E-02
73 -3.298997 -0.041011 3.326899 0.1918190E+00 0.7284919E+00 0.1982073E+01 0.6034962E+01 0.1637207E-02 0.3045995E+00 -0.4270761E+00 -0.1224766E+00
74 -3.360318 0.160602 -3.175173 0.2111353E+00 0.7785322E+00 0.2376425E+01 0.6626303E+01 0.2182771E-01 0.3447050E+00 -0.4947769E+00 -0.1500719E+00
75 -2.819544 0.517702 -1.843343 0.1139189E+00 0.4839152E+00 0.7012246E+00 0.3812153E+01 0.5764812E-02 0.1575175E+00 -0.1940562E+00 -0.3653869E-01
77 -3.098873 0.888826 2.080092 0.1183188E+00 0.4812043E+00 0.7495363E+00 0.4083568E+01 0.1009961E-01 0.1620770E+00 -0.2038529E+00 -0.4177591E-01
78 -2.051959 -3.171945 -0.776988 0.1100570E+00 0.4301976E+00 0.6261993E+00 0.4048628E+01 0.9026439E-01 0.1442708E+00 -0.1809923E+00 -0.3672145E-01
81 -2.811818 1.788585 -0.544228 0.1400288E+00 0.5899645E+00 0.1120647E+01 0.4410450E+01 0.1748063E-01 0.2067444E+00 -0.2659978E+00 -0.5925332E-01
86 -1.819457 2.790658 -0.565823 0.1042177E+00 0.4473872E+00 0.6068639E+00 0.3554938E+01 0.1149829E-01 0.1408326E+00 -0.1698184E+00 -0.2898581E-01
87 -2.040001 3.050980 0.883965 0.1155696E+00 0.4728868E+00 0.7125281E+00 0.3995723E+01 0.1031670E-01 0.1575447E+00 -0.1968676E+00 -0.3932296E-01
90 -2.236869 -0.786327 -3.275019 0.2103248E+00 0.8421803E+00 0.2499670E+01 0.6086379E+01 0.5001312E-02 0.3539396E+00 -0.4973341E+00 -0.1433945E+00
93 -1.857994 0.524344 -2.829205 0.1202593E+00 0.4897919E+00 0.7647578E+00 0.4122237E+01 0.1549389E-01 0.1657586E+00 -0.2090692E+00 -0.4331060E-01
96 -1.874087 -2.853069 0.619189 0.1222637E+00 0.5095021E+00 0.8295066E+00 0.4073459E+01 0.2755675E-01 0.1713935E+00 -0.2154115E+00 -0.4401798E-01
99 -0.214617 -1.289102 -3.679116 0.3960175E-02 0.1306386E-01 0.3249535E-03 0.5228761E+00 0.6284062E-01 0.2461926E-02 -0.1657887E-02 0.8040393E-03
101 -0.874205 3.080043 2.023312 0.1276513E+00 0.5104903E+00 0.8714384E+00 0.4368523E+01 0.1157564E-01 0.1780021E+00 -0.2283816E+00 -0.5037950E-01
102 0.038581 2.997196 -0.030545 0.5581398E-02 0.2132858E-01 0.6377936E-03 0.5674003E+00 0.3043329E+01 0.4059007E-02 -0.2785869E-02 0.1273138E-02
104 -0.584505 -0.525050 -0.516182 0.1848085E+00 0.4828366E+00 0.1265818E+01 0.8557553E+01 0.2470872E-01 0.2526352E+00 -0.3845613E+00 -0.1319261E+00
107 -0.523828 0.435091 0.452741 0.1742901E+00 0.4419405E+00 0.1089854E+01 0.8479506E+01 0.3606147E-02 0.2298000E+00 -0.3491148E+00 -0.1193148E+00
109 -0.581396 1.785313 -2.792917 0.1438538E+00 0.6022049E+00 0.1150309E+01 0.4519301E+01 0.2115375E-01 0.2137652E+00 -0.2769792E+00 -0.6321397E-01
110 -0.538311 1.744860 1.747876 0.4183203E-01 0.1777588E+00 0.7640565E-01 0.1954175E+01 0.1802420E-01 0.4410030E-01 -0.4376089E-01 0.3394051E-03
112 -0.619395 -2.855264 1.882717 0.1306246E+00 0.5490978E+00 0.9622245E+00 0.4220254E+01 0.8498508E-02 0.1880718E+00 -0.2388691E+00 -0.5079735E-01
115 -0.616555 -1.842057 2.902018 0.1330907E+00 0.5599590E+00 0.1003777E+01 0.4269428E+01 0.1357367E-01 0.1929392E+00 -0.2458886E+00 -0.5294944E-01
116 -0.868679 2.037846 3.072095 0.1163444E+00 0.4753103E+00 0.7235905E+00 0.4019869E+01 0.9959157E-02 0.1588302E+00 -0.1988329E+00 -0.4000268E-01
117 -0.549944 2.778841 -1.826971 0.1546267E+00 0.6341660E+00 0.1318213E+01 0.4840434E+01 0.1148986E-01 0.2335959E+00 -0.3086504E+00 -0.7505444E-01
119 -0.096044 3.174507 -3.237210 0.2171098E+00 0.8089965E+00 0.2540314E+01 0.6680344E+01 0.2673586E-02 0.3600151E+00 -0.5177810E+00 -0.1577659E+00
120 0.091673 3.267845 3.255105 0.1904750E+00 0.7264669E+00 0.1958960E+01 0.5981278E+01 0.3213714E-02 0.3021279E+00 -0.4226390E+00 -0.1205111E+00
121 0.505894 1.680676 -1.768939 0.4994596E-01 0.1969685E+00 0.9916739E-01 0.2369828E+01 0.1776623E-01 0.5227732E-01 -0.5531251E-01 -0.3035190E-02
122 0.839894 3.005944 -2.035470 0.1438927E+00 0.5568445E+00 0.1068783E+01 0.4889645E+01 0.3295839E-01 0.2062562E+00 -0.2733013E+00 -0.6704511E-01
123 0.479126 -1.773497 1.736985 0.4231951E-01 0.1767905E+00 0.7703276E-01 0.2003189E+01 0.1263452E-01 0.4422112E-01 -0.4424461E-01 -0.2349392E-04
124 0.399917 -0.534987 0.418013 0.1742060E+00 0.4354911E+00 0.1080729E+01 0.8598162E+01 0.8046266E-02 0.2285995E+00 -0.3483262E+00 -0.1197267E+00
126 0.404818 0.410784 -0.531797 0.1764025E+00 0.4464317E+00 0.1122320E+01 0.8564451E+01 0.2594536E-02 0.2337154E+00 -0.3558229E+00 -0.1221075E+00
127 0.056996 -3.451845 -1.261667 0.2349281E-01 0.7955467E-01 0.2174324E-01 0.1669190E+01 0.1159048E-01 0.1879211E-01 -0.1769555E-01 0.1096561E-02
129 0.875960 -3.031959 2.070339 0.1103416E+00 0.4568196E+00 0.6567769E+00 0.3829136E+01 0.3145697E-01 0.1490210E+00 -0.1838370E+00 -0.3481605E-01
132 0.853756 -1.988419 3.071939 0.1088796E+00 0.4485539E+00 0.6357830E+00 0.3813961E+01 0.1905270E-01 0.1460409E+00 -0.1799434E+00 -0.3390247E-01
133 0.585001 1.818298 2.818823 0.1083775E+00 0.4643735E+00 0.6589803E+00 0.3655760E+01 0.1279461E-01 0.1481305E+00 -0.1801676E+00 -0.3203713E-01
134 0.847858 1.996236 -3.038335 0.1460196E+00 0.5786291E+00 0.1121762E+01 0.4822046E+01 0.5328610E-01 0.2126955E+00 -0.2807337E+00 -0.6803824E-01
135 0.571795 2.829640 1.819524 0.1353788E+00 0.5675556E+00 0.1040779E+01 0.4333671E+01 0.1400084E-01 0.1970759E+00 -0.2522629E+00 -0.5518700E-01
138 1.730930 -0.576011 1.729123 0.3475218E-01 0.1321232E+00 0.3919599E-01 0.1930208E+01 0.4807581E-01 0.3264659E-01 -0.3226238E-01 0.3842141E-03
139 1.714745 0.421145 -1.834518 0.3550951E-01 0.1482957E+00 0.5134126E-01 0.1782621E+01 0.1021494E-01 0.3573074E-01 -0.3438756E-01 0.1343180E-02
140 3.017922 -0.850364 2.035784 0.1606437E+00 0.6265102E+00 0.1369871E+01 0.5221451E+01 0.4323759E-01 0.2407222E+00 -0.3248169E+00 -0.8409466E-01
141 1.852776 -3.065964 -0.556292 0.2139371E+00 0.8301269E+00 0.2536862E+01 0.6352510E+01 0.9725189E-02 0.3580790E+00 -0.5086264E+00 -0.1505473E+00
142 1.513595 -2.274992 -2.216081 0.5743910E-02 0.2141775E-01 0.6983961E-03 0.5927232E+00 0.1789340E+01 0.4098576E-02 -0.2842713E-02 0.1255863E-02
147 1.743861 1.699612 -0.577710 0.3451621E-01 0.1433878E+00 0.4705657E-01 0.1758489E+01 0.4911998E-01 0.3440404E-01 -0.3296113E-01 0.1442908E-02
149 3.270034 3.261455 0.037729 0.1911811E+00 0.7231622E+00 0.1961685E+01 0.6045779E+01 0.8867201E-02 0.3026970E+00 -0.4246035E+00 -0.1219064E+00
150 1.677906 -1.832250 0.476753 0.4342469E-01 0.1666943E+00 0.6934719E-01 0.2217788E+01 0.4072629E-01 0.4318626E-01 -0.4469893E-01 -0.1512671E-02
151 1.985721 -0.686163 -3.124031 0.1951182E+00 0.7746110E+00 0.2127919E+01 0.5839277E+01 0.6701895E-02 0.3175672E+00 -0.4414816E+00 -0.1239144E+00
153 2.029760 -0.839258 3.058020 0.1443406E+00 0.5642925E+00 0.1087657E+01 0.4850164E+01 0.2423340E-01 0.2080867E+00 -0.2751003E+00 -0.6701360E-01
154 1.848813 2.810063 0.550520 0.1179959E+00 0.5075199E+00 0.7879656E+00 0.3854237E+01 0.1686719E-01 0.1660909E+00 -0.2053018E+00 -0.3921092E-01
155 2.013942 3.023884 -0.905715 0.1100907E+00 0.4506990E+00 0.6494075E+00 0.3866439E+01 0.2004566E-01 0.1477248E+00 -0.1827749E+00 -0.3505009E-01
157 2.001609 0.806305 -3.095265 0.1035214E+00 0.4190066E+00 0.5629175E+00 0.3753553E+01 0.1731127E-01 0.1353663E+00 -0.1659809E+00 -0.3061460E-01
158 1.847597 0.545367 2.825461 0.1493334E+00 0.6097886E+00 0.1217076E+01 0.4750021E+01 0.1277529E-01 0.2223193E+00 -0.2921914E+00 -0.6987215E-01
159 2.010772 -3.078803 0.874439 0.1408717E+00 0.5382580E+00 0.1015268E+01 0.4882722E+01 0.1972691E-01 0.1992165E+00 -0.2638685E+00 -0.6465201E-01
160 2.750709 -1.921852 -0.578685 0.1533546E+00 0.6266872E+00 0.1296017E+01 0.4831224E+01 0.9191269E-02 0.2306006E+00 -0.3045295E+00 -0.7392883E-01
161 2.966982 -2.047546 0.849207 0.8752174E-01 0.3448770E+00 0.3604224E+00 0.3447271E+01 0.2046228E-01 0.1070164E+00 -0.1278135E+00 -0.2079711E-01
162 2.783440 -0.682173 -1.861747 0.1073126E+00 0.4596661E+00 0.6457224E+00 0.3632913E+01 0.6865819E-02 0.1461913E+00 -0.1774661E+00 -0.3127479E-01
163 3.366040 -0.082423 -3.261503 0.1836587E+00 0.6901460E+00 0.1795600E+01 0.5925040E+01 0.2734187E-01 0.2854053E+00 -0.3982740E+00 -0.1128688E+00
164 2.845331 0.566031 1.867544 0.1491544E+00 0.6157471E+00 0.1229918E+01 0.4694660E+01 0.1454998E-01 0.2230713E+00 -0.2922059E+00 -0.6913455E-01
165 3.051700 0.793376 -2.055714 0.7905752E-01 0.3317392E+00 0.3154352E+00 0.3024974E+01 0.5514822E-02 0.9710246E-01 -0.1112701E+00 -0.1416767E-01
166 2.857198 1.817728 0.591314 0.1112896E+00 0.4753701E+00 0.6974818E+00 0.3732551E+01 0.1167742E-01 0.1531593E+00 -0.1874761E+00 -0.3431678E-01
167 -3.336541 -3.208977 0.059992 0.1932178E+00 0.7439011E+00 0.2039301E+01 0.5981957E+01 0.2781808E-02 0.3093996E+00 -0.4328238E+00 -0.1234243E+00
168 -3.097170 2.017222 0.905314 0.1271451E+00 0.5106180E+00 0.8676943E+00 0.4338599E+01 0.1602732E-01 0.1774099E+00 -0.2271654E+00 -0.4975545E-01
169 -2.867832 -1.827237 0.610121 0.1327870E+00 0.5616011E+00 0.1003296E+01 0.4240767E+01 0.1169088E-01 0.1928343E+00 -0.2452684E+00 -0.5243405E-01
170 -1.873590 -0.577970 2.916739 0.1211116E+00 0.5112693E+00 0.8239872E+00 0.3995822E+01 0.1455232E-01 0.1703341E+00 -0.2128509E+00 -0.4251678E-01
171 -2.039489 0.882946 3.110804 0.1263972E+00 0.5088874E+00 0.8567460E+00 0.4310762E+01 0.1043828E-01 0.1762184E+00 -0.2252150E+00 -0.4899658E-01
172 -0.845783 -3.504385 -1.385661 0.3254416E+00 -0.1637506E+01 0.5771802E+01 -0.6479658E+01 0.1118677E-02 0.1691856E+00 -0.7477477E+00 -0.5785621E+00
173 -0.055487 -3.256288 3.304237 0.1930710E+00 0.7357624E+00 0.2015329E+01 0.6040468E+01 0.3167794E-02 0.3078083E+00 -0.4316760E+00 -0.1238677E+00
174 3.256455 0.056674 3.255303 0.2174255E+00 0.7916703E+00 0.2502162E+01 0.6843101E+01 0.1795401E-02 0.3576734E+00 -0.5174292E+00 -0.1597558E+00
175 3.250484 -3.270737 -0.029081 0.2129159E+00 0.7845440E+00 0.2417098E+01 0.6668209E+01 0.9453905E-02 0.3487366E+00 -0.5013373E+00 -0.1526006E+00
176 3.080884 2.006003 -0.866707 0.1531861E+00 0.6120813E+00 0.1284248E+01 0.4937454E+01 0.2268626E-01 0.2279354E+00 -0.3028504E+00 -0.7491504E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
70 -1.135520 1.125327 -1.143879 0.5275709E-02 0.2034711E-01 0.1509833E-03 0.5414752E+00 -0.2809308E+00 0.3850245E-02 -0.2613714E-02 0.1236532E-02
79 -2.381944 -0.009627 0.077266 0.4707134E-02 0.1877660E-01 0.1639515E-03 0.4852032E+00 -0.3211767E+00 0.3509037E-02 -0.2323923E-02 0.1185114E-02
82 -1.984215 1.973994 1.992707 0.1129430E-01 0.4415175E-01 0.8749030E-03 0.8873550E+00 -0.8802067E+00 0.8991053E-02 -0.6944169E-02 0.2046884E-02
89 -1.156060 -1.137425 1.208690 0.4783240E-02 0.1712739E-01 0.1075097E-03 0.5463349E+00 -0.1662782E+00 0.3244453E-02 -0.2207057E-02 0.1037396E-02
103 0.020165 2.271353 -0.006062 0.4362542E-02 0.1745056E-01 0.1277478E-03 0.4599421E+00 -0.2883153E+00 0.3242854E-02 -0.2123068E-02 0.1119786E-02
106 -0.011598 -0.052696 2.357982 0.3950558E-02 0.1563810E-01 0.1037508E-03 0.4350375E+00 -0.2390225E+00 0.2889815E-02 -0.1870105E-02 0.1019710E-02
108 1.133876 1.062565 1.076118 0.4203904E-02 0.1575556E-01 0.9206620E-04 0.4789248E+00 -0.1300766E+00 0.2940332E-02 -0.1941774E-02 0.9985580E-03
111 -0.056907 -2.475858 -0.184428 0.3275721E-02 0.1274064E-01 0.6575349E-04 0.3907809E+00 -0.2080637E+00 0.2330890E-02 -0.1476620E-02 0.8542701E-03
131 1.889197 -1.909991 1.938908 0.1146702E-01 0.5157865E-01 0.1056675E-02 0.7790422E+00 -0.6431183E+00 0.1027069E-01 -0.7646716E-02 0.2623973E-02
148 1.966571 1.889267 -1.957176 0.1100089E-01 0.4643209E-01 0.9456077E-03 0.8075599E+00 -0.7652408E+00 0.9301045E-02 -0.6994066E-02 0.2306979E-02
156 2.336908 0.014070 0.009600 0.3720700E-02 0.1507876E-01 0.1002106E-03 0.4082775E+00 -0.2576275E+00 0.2769639E-02 -0.1769589E-02 0.1000050E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 123 1 13 2.428765 2.430879 28
2 115 1 24 1.961077 1.961260 26
3 112 1 26 1.968079 1.968298 27
4 132 1 33 2.045602 2.045821 25
5 129 1 39 2.040693 2.040930 25
6 173 1 41 1.826233 1.826235 24
7 124 2 13 1.729051 1.729060 23
8 104 2 14 1.701568 1.701623 24
9 126 2 15 1.722989 1.723007 24
10 107 2 16 1.727329 1.727334 25
11 121 3 15 2.369710 2.371519 28
12 109 3 23 1.930511 1.931052 27
13 117 3 25 1.906441 1.906805 25
14 134 3 34 1.935823 1.936304 27
15 122 3 40 1.943033 1.943464 25
16 119 3 43 1.781181 1.781186 23
17 110 4 16 2.428164 2.430218 30
18 133 4 22 2.038325 2.038535 25
19 135 4 27 1.955255 1.955449 25
20 116 4 35 2.022297 2.022508 27
21 101 4 38 1.986523 1.986721 27
22 120 4 44 1.831396 1.831400 24
23 150 5 13 2.428152 2.429828 30
24 160 5 18 1.908069 1.908418 27
25 141 5 28 1.786222 1.786287 25
26 161 5 29 2.143645 2.144007 25
27 159 5 39 1.953092 1.953557 26
28 175 5 45 1.789202 1.789223 24
29 147 6 15 2.511978 2.513940 30
30 166 6 20 2.026641 2.026840 25
31 154 6 27 2.008171 2.008357 28
32 176 6 31 1.916689 1.916925 24
33 155 6 40 2.040215 2.040422 25
34 149 6 46 1.830120 1.830125 25
35 63 7 16 2.417953 2.419588 31
36 81 7 19 1.940959 1.941217 26
37 86 7 25 2.053334 2.053508 27
38 168 7 32 1.987080 1.987280 24
39 87 7 38 2.024798 2.025026 29
40 66 7 47 1.832265 1.832270 25
41 59 8 14 2.343783 2.346385 30
42 169 8 17 1.961890 1.962082 25
43 96 8 26 1.994786 1.994955 28
44 64 8 30 2.063785 2.064052 27
45 78 8 37 2.054296 2.054726 26
46 167 8 48 1.825770 1.825777 22
47 71 9 14 2.390405 2.392757 30
48 75 9 19 2.027869 2.028117 26
49 93 9 23 2.002089 2.002492 27
50 65 9 30 1.929104 1.929513 26
51 90 9 36 1.792377 1.792486 26
52 74 9 49 1.792792 1.792813 26
53 58 10 16 2.455927 2.457825 31
54 69 10 17 2.003205 2.003374 26
55 170 10 24 1.997579 1.997739 25
56 77 10 32 2.015068 2.015304 26
57 171 10 35 1.990361 1.990572 25
58 73 10 50 1.828861 1.828865 26
59 138 11 13 2.525441 2.526834 29
60 164 11 20 1.919039 1.919411 25
61 158 11 22 1.920458 1.920857 27
62 140 11 29 1.899593 1.900063 28
63 153 11 33 1.941271 1.941693 28
64 174 11 51 1.781116 1.781119 23
65 139 12 15 2.494904 2.497169 31
66 162 12 18 2.038172 2.038361 25
67 151 12 21 1.822122 1.822191 26
68 165 12 31 2.180452 2.180678 25
69 157 12 34 2.065111 2.065314 28
70 163 12 42 1.846397 1.846409 22
71 68 17 19 3.301998 3.305061 35
72 142 21 28 3.237950 3.255269 35
73 99 21 36 3.408336 3.409103 37
74 102 25 27 3.286497 3.288383 36
75 127 28 52 1.965136 1.971682 26
76 172 37 52 0.990788 0.990842 17

Timing

Factor
Cpu 252850.86
System 425.77
Elapsed 255205.89


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