GENERAL INFO

Title: /AsTaW As01Ta07W05O40-1H-iso-1209744
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114749
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta7W5
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: -9
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 0.78
System 0.04
Elapsed 12.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.06
Elapsed 2.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.09
Elapsed 7.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.07
Elapsed 5.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -383.6353 eV
Kinetic Energy 434.0303 eV
Coulomb (Steric+OrbInt) Energy -2.2919 eV
XC Energy -443.0449 eV
Solvation -95.5312 eV
Total Bonding Energy -490.4730 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062517
Orthogonalized Fragments: 0.00043573144158
SCF: 0.00030823416041

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
-3.82377522 1.90369970 -6.12367898 7.46624228

Quadrupole moment

XX YY ZZ XY XZ YZ
1.84984105 -41.19701259 24.50719553 26.06203716 -11.21065715 -27.91187821

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.848713 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.758 42.021 239.947 331.726
Internal Energy (kcal.mol-1): 0.889 0.889 127.824 129.601
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 229.976 235.938
G (kJ.mol-1 // kcal.mol-1) -47192.5 // -11279.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.088541 -2.558993 2.589035
W -0.096095 -2.588283 -2.566612
W 2.583573 -2.561768 0.113528
W 2.549990 2.598196 -0.106364
W -2.576394 -0.129057 -2.569767
Ta 0.111672 2.566815 -2.628179
Ta -0.129752 2.588713 2.641263
Ta -2.521715 2.533285 0.150080
Ta -2.585021 -2.598729 -0.089138
Ta -2.641150 0.113369 2.608267
Ta 2.576813 -0.073626 2.580677
Ta 2.584143 0.136866 -2.597824
O 0.956111 -0.959097 0.990785
O -0.986315 -0.988585 -0.997227
O 0.976120 0.994442 -0.993542
O -1.024213 1.000599 0.953263
O -3.083312 -1.226419 1.205163
O 3.031600 -1.217153 -1.142708
O -3.054374 1.076846 -1.193177
O 3.063916 1.201619 1.118974
O 1.144122 -1.212335 -3.033697
O 1.214657 1.214391 3.115895
O -1.203592 1.093784 -3.082451
O -1.148467 -1.226212 3.082759
O -1.232417 3.019394 -1.196940
O -1.112946 -3.081634 1.196759
O 1.181620 3.043298 1.131359
O 1.152141 -3.044340 -1.154229
O 3.466696 -1.581649 1.479703
O -3.445286 -1.567857 -1.597098
O 3.457537 1.570275 -1.505739
O -3.530652 1.529868 1.519865
O 1.526448 -1.581097 3.439173
O 1.539124 1.524025 -3.539315
O -1.550172 1.528941 3.507446
O -1.508032 -1.568026 -3.447670
O -1.462286 -3.483921 -1.562538
O -1.568166 3.499550 1.521678
O 1.520465 -3.427533 1.500761
O 1.544334 3.465763 -1.528197
O -0.183769 -3.818618 3.784881
O 0.251317 -3.800078 -3.790656
O -0.247991 3.826907 -3.858442
O 0.201335 3.881011 3.847275
O 3.754103 -3.826176 -0.227942
O 3.764252 3.828947 0.218307
O -3.948774 3.823190 -0.255539
O -3.802127 -3.893194 0.194028
O -3.785958 0.166538 -3.809843
O -3.870111 -0.234964 3.873021
O 3.875170 0.190196 3.796649
O 3.864087 -0.233131 -3.805904
As -0.014384 0.014447 -0.017233
H -3.816318 4.365195 -1.056321

Total CPs

Type CP Number
3,-3 54
3,-1 80
3,+1 39
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.088541 -2.558993 2.589035 0.4361415E+07
2 -0.096095 -2.588283 -2.566612 0.4361415E+07
3 2.583573 -2.561768 0.113528 0.4361415E+07
4 2.549990 2.598196 -0.106364 0.4361415E+07
5 -2.576394 -0.129057 -2.569767 0.4361415E+07
6 0.111672 2.566815 -2.628179 0.3882646E+07
7 -0.129752 2.588713 2.641263 0.3882647E+07
8 -2.521715 2.533285 0.150080 0.3882646E+07
9 -2.585021 -2.598729 -0.089138 0.3882646E+07
10 -2.641150 0.113369 2.608267 0.3882647E+07
11 2.576813 -0.073626 2.580677 0.3882646E+07
12 2.584143 0.136866 -2.597824 0.3882646E+07
13 0.956111 -0.959097 0.990785 0.3190316E+03
14 -0.986315 -0.988585 -0.997227 0.3190237E+03
15 0.976120 0.994442 -0.993542 0.3190146E+03
16 -1.024213 1.000599 0.953263 0.3189700E+03
17 -3.083312 -1.226419 1.205163 0.3188172E+03
18 3.031600 -1.217153 -1.142708 0.3188603E+03
19 -3.054374 1.076846 -1.193177 0.3188815E+03
20 3.063916 1.201619 1.118974 0.3188372E+03
21 1.144122 -1.212335 -3.033697 0.3188541E+03
22 1.214657 1.214391 3.115895 0.3188158E+03
23 -1.203592 1.093784 -3.082451 0.3188504E+03
24 -1.148467 -1.226212 3.082759 0.3188625E+03
25 -1.232417 3.019394 -1.196940 0.3188665E+03
26 -1.112946 -3.081634 1.196759 0.3188474E+03
27 1.181620 3.043298 1.131359 0.3188570E+03
28 1.152141 -3.044340 -1.154229 0.3188529E+03
29 3.466696 -1.581649 1.479703 0.3189148E+03
30 -3.445286 -1.567857 -1.597098 0.3188935E+03
31 3.457537 1.570275 -1.505739 0.3188851E+03
32 -3.530652 1.529868 1.519865 0.3188755E+03
33 1.526448 -1.581097 3.439173 0.3188931E+03
34 1.539124 1.524025 -3.539315 0.3188599E+03
35 -1.550172 1.528941 3.507446 0.3188459E+03
36 -1.508032 -1.568026 -3.447670 0.3189129E+03
37 -1.462286 -3.483921 -1.562538 0.3189116E+03
38 -1.568166 3.499550 1.521678 0.3188795E+03
39 1.520465 -3.427533 1.500761 0.3189149E+03
40 1.544334 3.465763 -1.528197 0.3188845E+03
41 -0.183769 -3.818618 3.784881 0.3192143E+03
42 0.251317 -3.800078 -3.790656 0.3192201E+03
43 -0.247991 3.826907 -3.858442 0.3190985E+03
44 0.201335 3.881011 3.847275 0.3190905E+03
45 3.754103 -3.826176 -0.227942 0.3192216E+03
46 3.764252 3.828947 0.218307 0.3192076E+03
47 -3.948774 3.823190 -0.255539 0.3186457E+03
48 -3.802127 -3.893194 0.194028 0.3190921E+03
49 -3.785958 0.166538 -3.809843 0.3192196E+03
50 -3.870111 -0.234964 3.873021 0.3190936E+03
51 3.875170 0.190196 3.796649 0.3190953E+03
52 3.864087 -0.233131 -3.805904 0.3190951E+03
53 -0.014384 0.014447 -0.017233 0.4276085E+05
54 -3.816318 4.365195 -1.056321 0.4684948E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.747732 -1.754637 -0.528017 0.4051323E-01 0.1733204E+00 0.7107642E-01 0.1900020E+01 0.1133359E-01 0.4260809E-01 -0.4188607E-01 0.7220221E-03
57 -0.080636 3.243703 -3.288948 0.2084144E+00 0.7861267E+00 0.2347074E+01 0.6421946E+01 0.2824179E-02 0.3413738E+00 -0.4862159E+00 -0.1448421E+00
58 -3.261046 3.223282 -0.085999 0.1340434E+00 0.5320613E+00 0.9845248E+00 0.4547024E+01 0.1091645E+00 0.1894809E+00 -0.2459464E+00 -0.5646554E-01
61 -2.054538 0.862695 3.072821 0.1223871E+00 0.4997612E+00 0.8080160E+00 0.4159838E+01 0.6982478E-02 0.1699154E+00 -0.2148906E+00 -0.4497513E-01
63 -2.991156 -0.118282 -0.048611 0.5208534E-02 0.2005660E-01 0.5335638E-03 0.5377103E+00 0.9182333E+01 0.3792127E-02 -0.2570104E-02 0.1222023E-02
65 -3.301472 -0.073005 3.287712 0.2085071E+00 0.7794658E+00 0.2333665E+01 0.6481630E+01 0.3802972E-02 0.3404197E+00 -0.4859729E+00 -0.1455532E+00
67 -3.229170 0.029488 -3.238958 0.2312741E+00 0.8515811E+00 0.2879617E+01 0.7051241E+01 0.3154807E-02 0.3921262E+00 -0.5713571E+00 -0.1792309E+00
68 -3.022129 -0.895361 -2.042249 0.1441811E+00 0.5651659E+00 0.1086221E+01 0.4833752E+01 0.2894279E-01 0.2080223E+00 -0.2747531E+00 -0.6673083E-01
69 -1.795480 0.544658 1.743686 0.3742310E-01 0.1593902E+00 0.5844685E-01 0.1810164E+01 0.1918398E-01 0.3858679E-01 -0.3732604E-01 0.1260752E-02
70 -3.105260 0.863595 2.027523 0.1236599E+00 0.5004910E+00 0.8227757E+00 0.4226023E+01 0.9915264E-02 0.1715437E+00 -0.2179648E+00 -0.4642101E-01
74 -2.817778 0.515147 -1.831719 0.1606473E+00 0.6490167E+00 0.1422438E+01 0.5040568E+01 0.1837394E-01 0.2444783E+00 -0.3267025E+00 -0.8222415E-01
77 -2.792922 1.761495 -0.562030 0.1049569E+00 0.4515682E+00 0.6130548E+00 0.3563759E+01 0.1282177E-01 0.1423147E+00 -0.1717373E+00 -0.2942265E-01
80 -3.027995 -2.045806 -0.886304 0.1165321E+00 0.4758871E+00 0.7332981E+00 0.4025797E+01 0.1600562E-01 0.1591406E+00 -0.1993093E+00 -0.4016877E-01
81 -2.840259 -1.866057 0.598892 0.1359491E+00 0.5758551E+00 0.1057921E+01 0.4301240E+01 0.1450879E-01 0.1991796E+00 -0.2543955E+00 -0.5521586E-01
84 -1.984459 -3.054450 -0.866040 0.1068962E+00 0.4420428E+00 0.6138530E+00 0.3753349E+01 0.7078831E-02 0.1428047E+00 -0.1750987E+00 -0.3229398E-01
85 -1.803011 -2.843156 0.592190 0.1148908E+00 0.4942307E+00 0.7510604E+00 0.3785808E+01 0.1769320E-01 0.1603327E+00 -0.1971078E+00 -0.3677505E-01
91 -1.830378 2.780723 -0.568203 0.1451402E+00 0.6210817E+00 0.1225556E+01 0.4447447E+01 0.2184529E-01 0.2186064E+00 -0.2819424E+00 -0.6333601E-01
95 -2.005580 3.035980 0.881419 0.1478742E+00 0.5845795E+00 0.1183555E+01 0.4874430E+01 0.1919835E-01 0.2161587E+00 -0.2861726E+00 -0.7001386E-01
97 -1.851508 -0.594601 2.847977 0.1015899E+00 0.4390042E+00 0.5779259E+00 0.3471857E+01 0.2148370E-01 0.1366740E+00 -0.1635970E+00 -0.2692297E-01
98 -1.746151 -0.548002 -1.748745 0.4649655E-01 0.1876817E+00 0.8571831E-01 0.2207458E+01 0.1621924E-01 0.4854276E-01 -0.5016509E-01 -0.1622333E-02
99 -1.840067 0.522654 -2.829714 0.1530663E+00 0.6344225E+00 0.1304724E+01 0.4757373E+01 0.1026437E-01 0.2314948E+00 -0.3043839E+00 -0.7288914E-01
103 -1.739181 1.728747 0.536767 0.5803500E-01 0.2503142E+00 0.1648282E+00 0.2394846E+01 0.1746980E-01 0.6669669E-01 -0.7081484E-01 -0.4118151E-02
104 -0.824400 -3.050175 -2.020761 0.1533192E+00 0.6024341E+00 0.1245728E+01 0.5023789E+01 0.3273815E-01 0.2265099E+00 -0.3024113E+00 -0.7590141E-01
107 -0.883688 2.019025 3.089161 0.1317557E+00 0.5283730E+00 0.9357860E+00 0.4449266E+01 0.6767908E-02 0.1860152E+00 -0.2399371E+00 -0.5392192E-01
108 -0.531026 -1.753353 -1.746985 0.4472601E-01 0.1805319E+00 0.7790241E-01 0.2151095E+01 0.1816077E-01 0.4626953E-01 -0.4740609E-01 -0.1136562E-02
109 -0.846609 -2.035611 -3.018037 0.1402754E+00 0.5447705E+00 0.1019097E+01 0.4790366E+01 0.4265877E-01 0.1995305E+00 -0.2628684E+00 -0.6333787E-01
112 -0.889249 3.061825 2.043879 0.1107724E+00 0.4578514E+00 0.6599908E+00 0.3845399E+01 0.5857458E-02 0.1496678E+00 -0.1848727E+00 -0.3520494E-01
113 -0.599694 2.799384 -1.869402 0.1159677E+00 0.4915636E+00 0.7568370E+00 0.3866001E+01 0.2422156E-02 0.1611100E+00 -0.1993291E+00 -0.3821908E-01
116 -0.482466 -0.467918 -0.490080 0.1828606E+00 0.4875389E+00 0.1278501E+01 0.8326659E+01 0.3836274E-02 0.2504053E+00 -0.3789258E+00 -0.1285205E+00
121 -0.501830 0.490515 0.447215 0.1797533E+00 0.4764270E+00 0.1223017E+01 0.8280914E+01 0.8397726E-02 0.2437899E+00 -0.3684731E+00 -0.1246832E+00
122 -0.551419 -2.824160 1.842261 0.1518731E+00 0.6265685E+00 0.1280067E+01 0.4754586E+01 0.8608046E-02 0.2285562E+00 -0.3004702E+00 -0.7191404E-01
123 -0.564303 1.758408 1.760090 0.3694110E-01 0.1569314E+00 0.5645608E-01 0.1799229E+01 0.2015824E-01 0.3792004E-01 -0.3660724E-01 0.1312805E-02
124 2.014122 -0.870287 3.022151 0.1139532E+00 0.4656080E+00 0.6984462E+00 0.3964028E+01 0.1321040E-01 0.1545048E+00 -0.1926076E+00 -0.3810279E-01
126 0.040765 -3.003207 0.038889 0.5544101E-02 0.2191589E-01 0.6652425E-03 0.5460586E+00 0.3534677E+01 0.4151288E-02 -0.2823604E-02 0.1327684E-02
127 -0.057537 -3.238867 3.234421 0.2309294E+00 0.8455726E+00 0.2856696E+01 0.7083715E+01 0.2021988E-02 0.3905036E+00 -0.5696140E+00 -0.1791104E+00
128 0.090536 -3.242294 -3.227229 0.2314670E+00 0.8492365E+00 0.2876249E+01 0.7080540E+01 0.4747401E-02 0.3920833E+00 -0.5718574E+00 -0.1797742E+00
129 -0.572929 -1.843519 2.838780 0.1628955E+00 0.6676195E+00 0.1480749E+01 0.5014944E+01 0.1323851E-01 0.2507730E+00 -0.3346412E+00 -0.8386815E-01
130 1.849431 0.611247 2.855663 0.1363575E+00 0.5774678E+00 0.1066887E+01 0.4310724E+01 0.1273245E-01 0.1999657E+00 -0.2555644E+00 -0.5559870E-01
131 -0.584683 1.785451 -2.856901 0.1113191E+00 0.4766800E+00 0.6977226E+00 0.3723939E+01 0.2065020E-01 0.1534103E+00 -0.1876506E+00 -0.3424029E-01
133 0.565174 -1.850696 -2.801472 0.1521949E+00 0.6347204E+00 0.1296615E+01 0.4710109E+01 0.1085453E-01 0.2303535E+00 -0.3020269E+00 -0.7167340E-01
135 0.511941 -1.724557 1.755253 0.4356530E-01 0.1748361E+00 0.7284564E-01 0.2125934E+01 0.1978290E-01 0.4462644E-01 -0.4554385E-01 -0.9174090E-03
137 0.583520 1.856656 2.883545 0.1259743E+00 0.5346118E+00 0.9028143E+00 0.4080477E+01 0.2128408E-01 0.1799966E+00 -0.2263402E+00 -0.4634365E-01
138 0.563537 2.818427 1.841789 0.1045286E+00 0.4511411E+00 0.6118414E+00 0.3542906E+01 0.2400570E-01 0.1417881E+00 -0.1707910E+00 -0.2900284E-01
139 0.529097 1.740628 -1.772622 0.4217943E-01 0.1811986E+00 0.7839991E-01 0.1943686E+01 0.1526979E-01 0.4487449E-01 -0.4444932E-01 0.4251658E-03
140 0.047319 3.282915 3.289278 0.2081019E+00 0.7771922E+00 0.2321522E+01 0.6479547E+01 0.1801926E-02 0.3393593E+00 -0.4844205E+00 -0.1450612E+00
143 0.462909 0.487010 -0.487565 0.1846705E+00 0.4977542E+00 0.1316724E+01 0.8290759E+01 0.4949532E-02 0.2549074E+00 -0.3853762E+00 -0.1304688E+00
145 1.727939 -0.500255 1.746420 0.4120144E-01 0.1759494E+00 0.7398451E-01 0.1924920E+01 0.1393771E-01 0.4343693E-01 -0.4288650E-01 0.5504287E-03
148 0.568674 -2.814336 -1.812075 0.1410340E+00 0.5807181E+00 0.1090482E+01 0.4534409E+01 0.1177002E-01 0.2065036E+00 -0.2678276E+00 -0.6132405E-01
149 0.846905 -3.001786 2.002408 0.1252730E+00 0.4891968E+00 0.7990336E+00 0.4417995E+01 0.2460305E-01 0.1715857E+00 -0.2208722E+00 -0.4928648E-01
150 0.868091 2.005663 -3.099744 0.1262994E+00 0.5138487E+00 0.8643375E+00 0.4263637E+01 0.8354670E-02 0.1769274E+00 -0.2253927E+00 -0.4846528E-01
153 0.854850 -2.028752 3.024895 0.1463537E+00 0.5739311E+00 0.1123761E+01 0.4880075E+01 0.3006879E-01 0.2123563E+00 -0.2812298E+00 -0.6887351E-01
154 0.868976 3.029972 -2.038355 0.1170738E+00 0.4756613E+00 0.7362048E+00 0.4058963E+01 0.1715849E-01 0.1597224E+00 -0.2005294E+00 -0.4080704E-01
155 1.734922 -1.727404 0.541771 0.4134456E-01 0.1643356E+00 0.6324987E-01 0.2072901E+01 0.1453843E-01 0.4158309E-01 -0.4208227E-01 -0.4991781E-03
156 1.819778 -0.577391 -2.817212 0.1128568E+00 0.4851947E+00 0.7224582E+00 0.3743203E+01 0.2025733E-01 0.1565401E+00 -0.1917814E+00 -0.3524137E-01
158 2.021364 0.872210 -3.086432 0.1306912E+00 0.5280007E+00 0.9259672E+00 0.4392611E+01 0.1069539E-01 0.1846377E+00 -0.2372752E+00 -0.5263752E-01
159 1.739890 0.550769 -1.757285 0.4203816E-01 0.1808044E+00 0.7784711E-01 0.1937062E+01 0.1594243E-01 0.4472696E-01 -0.4425282E-01 0.4741439E-03
160 2.006816 -3.004947 0.850362 0.1405629E+00 0.5552372E+00 0.1037056E+01 0.4716129E+01 0.4241049E-01 0.2016466E+00 -0.2644840E+00 -0.6283733E-01
161 1.820634 -2.801487 -0.560581 0.1294468E+00 0.5414515E+00 0.9161819E+00 0.4215727E+01 0.1091716E-01 0.1853507E+00 -0.2353386E+00 -0.4998786E-01
162 1.728519 1.761354 -0.540365 0.4416095E-01 0.1784718E+00 0.7567480E-01 0.2130300E+01 0.1378617E-01 0.4558692E-01 -0.4655587E-01 -0.9689568E-03
163 3.034126 -0.868455 1.991879 0.1023327E+00 0.4274014E+00 0.5634440E+00 0.3609675E+01 0.9076538E-02 0.1355161E+00 -0.1641818E+00 -0.2866573E-01
165 2.808364 -1.840065 -0.556932 0.1589842E+00 0.6532841E+00 0.1410031E+01 0.4921542E+01 0.1044832E-01 0.2428459E+00 -0.3223708E+00 -0.7952488E-01
166 2.005516 3.042904 -0.863438 0.1428079E+00 0.5559435E+00 0.1058431E+01 0.4836186E+01 0.2696758E-01 0.2046842E+00 -0.2703825E+00 -0.6569831E-01
167 1.816351 2.821664 0.554482 0.1572938E+00 0.6482284E+00 0.1377301E+01 0.4872340E+01 0.1203493E-01 0.2396376E+00 -0.3172181E+00 -0.7758052E-01
168 3.040182 -2.029068 0.843048 0.1605453E+00 0.6222691E+00 0.1366236E+01 0.5251672E+01 0.3095311E-01 0.2398763E+00 -0.3241852E+00 -0.8430898E-01
169 2.810204 -0.579912 -1.826234 0.1077969E+00 0.4704427E+00 0.6643673E+00 0.3576435E+01 0.1375089E-01 0.1485116E+00 -0.1794125E+00 -0.3090094E-01
171 3.034308 0.895040 -2.011053 0.1216143E+00 0.4951132E+00 0.8000330E+00 0.4154798E+01 0.2299112E-01 0.1682312E+00 -0.2126840E+00 -0.4445287E-01
172 3.271588 -0.060920 -3.246735 0.2078861E+00 0.7832307E+00 0.2330975E+01 0.6418484E+01 0.2275760E-02 0.3400032E+00 -0.4841987E+00 -0.1441955E+00
173 2.976626 -0.037500 0.019627 0.5206247E-02 0.2023461E-01 0.5550533E-03 0.5325901E+00 0.4944364E+01 0.3821466E-02 -0.2584280E-02 0.1237186E-02
174 2.822753 0.603449 1.803742 0.1190163E+00 0.5110662E+00 0.8067144E+00 0.3882817E+01 0.1389718E-01 0.1678600E+00 -0.2079535E+00 -0.4009350E-01
175 3.274193 0.067225 3.233867 0.2080305E+00 0.7822840E+00 0.2331031E+01 0.6433697E+01 0.2894452E-02 0.3400881E+00 -0.4846051E+00 -0.1445171E+00
176 3.215472 -3.244279 -0.070062 0.2318634E+00 0.8467842E+00 0.2876218E+01 0.7121326E+01 0.1755006E-02 0.3923902E+00 -0.5730842E+00 -0.1806941E+00
177 -2.866380 -0.596947 1.861568 0.1231656E+00 0.5234348E+00 0.8582726E+00 0.4013895E+01 0.2224277E-01 0.1747813E+00 -0.2187039E+00 -0.4392261E-01
178 -2.000109 -0.891522 -3.017383 0.1257628E+00 0.4902703E+00 0.8032039E+00 0.4437087E+01 0.3277049E-01 0.1723522E+00 -0.2221369E+00 -0.4978464E-01
179 0.452809 -0.454669 0.468709 0.1836093E+00 0.4880340E+00 0.1285721E+01 0.8375053E+01 0.4332500E-02 0.2516436E+00 -0.3812787E+00 -0.1296351E+00
180 2.810170 1.850342 0.545431 0.1460674E+00 0.5975920E+00 0.1167646E+01 0.4671583E+01 0.1356594E-01 0.2159195E+00 -0.2824411E+00 -0.6652153E-01
181 3.015953 2.041201 -0.849968 0.1382226E+00 0.5376484E+00 0.9844386E+00 0.4736017E+01 0.1889872E-01 0.1957044E+00 -0.2569967E+00 -0.6129229E-01
182 3.205298 3.262392 0.067949 0.2303079E+00 0.8434172E+00 0.2840617E+01 0.7069987E+01 0.1816119E-02 0.3890257E+00 -0.5671972E+00 -0.1781714E+00
183 -3.238771 -3.293957 0.062112 0.2075356E+00 0.7800903E+00 0.2318184E+01 0.6426225E+01 0.3522534E-02 0.3388915E+00 -0.4827605E+00 -0.1438690E+00
184 -3.844288 4.240039 -0.873373 0.3374518E+00 -0.1712986E+01 0.6290825E+01 -0.6579793E+01 0.1265519E-03 0.1841313E+00 -0.7965091E+00 -0.6123778E+00
185 -3.046758 1.991017 0.877000 0.1313558E+00 0.5390419E+00 0.9395429E+00 0.4339163E+01 0.1092955E-01 0.1872983E+00 -0.2398361E+00 -0.5253779E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.714070 -0.557599 0.548616 0.7725087E-02 0.2867273E-01 0.6627791E-03 0.7255204E+00 -0.1457569E+01 0.5645566E-02 -0.4122949E-02 0.1522617E-02
60 -2.988233 -0.172813 -0.101987 0.5207526E-02 0.2023288E-01 0.5112581E-03 0.5328537E+00 -0.8921522E+01 0.3821361E-02 -0.2584503E-02 0.1236858E-02
62 1.682493 0.548399 0.541642 0.8135205E-02 0.3097919E-01 0.7675893E-03 0.7319656E+00 -0.1448422E+01 0.6108018E-02 -0.4471240E-02 0.1636778E-02
64 -2.995415 0.104940 0.167954 0.5163540E-02 0.1993148E-01 0.4480795E-03 0.5333179E+00 -0.2817678E+01 0.3764822E-02 -0.2546774E-02 0.1218048E-02
71 -0.548229 1.673479 -0.601611 0.8639201E-02 0.3265772E-01 0.8660940E-03 0.7675087E+00 -0.1466297E+01 0.6487332E-02 -0.4810233E-02 0.1677098E-02
72 -0.559374 -1.696410 0.522969 0.8012641E-02 0.3062028E-01 0.7447143E-03 0.7220437E+00 -0.1440497E+01 0.6024595E-02 -0.4394121E-02 0.1630474E-02
75 -0.535045 0.551052 -1.705625 0.8356057E-02 0.3174100E-01 0.8178316E-03 0.7470131E+00 -0.1465287E+01 0.6278122E-02 -0.4620995E-02 0.1657127E-02
76 -2.010926 -2.066617 -2.024414 0.1198860E-01 0.5460389E-01 0.1629570E-02 0.7925077E+00 -0.1084679E+01 0.1090373E-01 -0.8156491E-02 0.2747241E-02
78 -1.688746 0.517225 -0.558611 0.8921290E-02 0.3444687E-01 0.9418935E-03 0.7676729E+00 -0.1440176E+01 0.6842975E-02 -0.5074233E-02 0.1768742E-02
79 -2.228976 1.020021 1.452408 0.2538142E-01 0.9541039E-01 0.1048682E-01 0.1583230E+01 -0.2205679E+01 0.2219576E-01 -0.2053892E-01 0.1656840E-02
82 -0.607130 -0.504271 1.700394 0.7536911E-02 0.2871332E-01 0.6560106E-03 0.6953211E+00 -0.1441673E+01 0.5617427E-02 -0.4056524E-02 0.1560902E-02
83 0.153814 -3.004038 0.148400 0.5531617E-02 0.2243762E-01 0.5973096E-03 0.5313613E+00 -0.3760906E+01 0.4236374E-02 -0.2863342E-02 0.1373032E-02
86 -1.790187 1.721551 -1.802454 0.1167699E-01 0.5551480E-01 0.2054097E-02 0.7460288E+00 -0.1257210E+01 0.1097812E-01 -0.8077537E-02 0.2900582E-02
87 0.516685 0.611931 1.706885 0.7288563E-02 0.2685002E-01 0.5705849E-03 0.7031885E+00 -0.1435834E+01 0.5261696E-02 -0.3810887E-02 0.1450809E-02
88 -1.423087 -2.209024 -1.044302 0.2533247E-01 0.9648438E-01 0.1143215E-01 0.1560578E+01 -0.2545405E+01 0.2235454E-01 -0.2058798E-01 0.1766558E-02
89 2.980024 0.148671 -0.176298 0.5167521E-02 0.2043764E-01 0.4733172E-03 0.5207783E+00 -0.2854860E+01 0.3849752E-02 -0.2590093E-02 0.1259658E-02
90 0.103816 2.951160 -0.159471 0.4922039E-02 0.1942722E-01 0.4291548E-03 0.5051778E+00 -0.3087118E+01 0.3646795E-02 -0.2436785E-02 0.1210010E-02
93 -1.777520 -1.809533 1.799806 0.1143487E-01 0.5384865E-01 0.1934200E-02 0.7427172E+00 -0.1257958E+01 0.1064120E-01 -0.7820247E-02 0.2820957E-02
94 -2.187565 -1.455821 -1.062199 0.2583738E-01 0.9908867E-01 0.1227377E-01 0.1570375E+01 -0.2685340E+01 0.2299838E-01 -0.2122459E-01 0.1773791E-02
96 -0.091475 0.101987 3.025026 0.4587808E-02 0.1755986E-01 0.3635130E-03 0.4970889E+00 -0.3589810E+01 0.3290344E-02 -0.2190723E-02 0.1099621E-02
101 -1.383424 1.133480 2.195422 0.2394648E-01 0.8896567E-01 0.1159722E-01 0.1540968E+01 -0.8155210E+01 0.2053983E-01 -0.1883824E-01 0.1701588E-02
105 -0.176783 -3.007398 -0.172021 0.5473360E-02 0.2203492E-01 0.5318775E-03 0.5316082E+00 -0.2409570E+01 0.4160568E-02 -0.2812405E-02 0.1348162E-02
110 -1.252138 -1.234898 -2.199445 0.2773932E-01 0.1131928E+00 0.1870485E-01 0.1547464E+01 -0.8209412E+01 0.2616388E-01 -0.2402956E-01 0.2134324E-02
111 -1.025094 2.201901 1.481078 0.2504657E-01 0.9363555E-01 0.9650518E-02 0.1577925E+01 -0.2029136E+01 0.2176217E-01 -0.2011545E-01 0.1646718E-02
115 2.050683 -2.029004 2.029269 0.1194431E-01 0.5457822E-01 0.1698721E-02 0.7880048E+00 -0.1124810E+01 0.1088837E-01 -0.8132177E-02 0.2756189E-02
117 1.672709 -0.537298 -0.556769 0.8099481E-02 0.3081947E-01 0.7738730E-03 0.7303819E+00 -0.1469614E+01 0.6074494E-02 -0.4444121E-02 0.1630373E-02
119 2.187357 1.096017 -1.401694 0.2611720E-01 0.1006893E+00 0.1348612E-01 0.1573407E+01 -0.3426180E+01 0.2338259E-01 -0.2159287E-01 0.1789723E-02
120 0.504132 1.693558 0.546995 0.8289283E-02 0.3155639E-01 0.8199711E-03 0.7414026E+00 -0.1482749E+01 0.6234232E-02 -0.4579365E-02 0.1654866E-02
125 0.539245 -1.679663 -0.532010 0.8228376E-02 0.3183381E-01 0.8106688E-03 0.7259634E+00 -0.1448146E+01 0.6268559E-02 -0.4578666E-02 0.1689893E-02
134 0.553720 -0.530480 -1.687166 0.8338982E-02 0.3189971E-01 0.8274640E-03 0.7407669E+00 -0.1467659E+01 0.6301211E-02 -0.4627496E-02 0.1673715E-02
136 1.767284 -1.787408 -1.767289 0.1201122E-01 0.5875582E-01 0.2295860E-02 0.7388240E+00 -0.1253050E+01 0.1160139E-01 -0.8513835E-02 0.3087559E-02
141 1.192579 -2.168581 1.256418 0.2683840E-01 0.1096006E+00 0.1760025E-01 0.1512613E+01 -0.9324322E+01 0.2517441E-01 -0.2294867E-01 0.2225745E-02
142 0.185861 0.161347 -2.996353 0.5296147E-02 0.2063176E-01 0.4554392E-03 0.5374568E+00 -0.2237035E+01 0.3900655E-02 -0.2643370E-02 0.1257285E-02
144 1.214121 1.263001 -2.234640 0.2480278E-01 0.9228731E-01 0.1290543E-01 0.1575089E+01 -0.1753325E+02 0.2143792E-01 -0.1980401E-01 0.1633911E-02
147 1.417852 -1.042441 2.188554 0.2587904E-01 0.9962621E-01 0.1264434E-01 0.1566101E+01 -0.2852244E+01 0.2310540E-01 -0.2130424E-01 0.1801155E-02
151 1.786830 1.787798 1.787182 0.1141907E-01 0.5358290E-01 0.1910397E-02 0.7446833E+00 -0.1252088E+01 0.1059308E-01 -0.7790432E-02 0.2802646E-02
152 1.058220 2.198697 -1.431033 0.2616476E-01 0.1009502E+00 0.1324451E-01 0.1574106E+01 -0.3086003E+01 0.2344613E-01 -0.2165471E-01 0.1791420E-02
164 2.190468 -1.055336 1.406503 0.2443092E-01 0.9219459E-01 0.1068408E-01 0.1537472E+01 -0.2730590E+01 0.2127187E-01 -0.1949510E-01 0.1776772E-02
170 2.974525 -0.135190 0.123118 0.5199310E-02 0.2049892E-01 0.5072254E-03 0.5245559E+00 -0.4682338E+01 0.3864521E-02 -0.2604313E-02 0.1260209E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.946574 -1.998262 -1.954126 0.1196879E-01 0.5414895E-01 0.1344395E-02 0.7969673E+00 -0.8869990E+00 0.1082295E-01 -0.8108657E-02 0.2714290E-02
66 0.019892 0.005964 -2.343358 0.4482978E-02 0.1801531E-01 0.1460389E-03 0.4662110E+00 -0.3279871E+00 0.3352507E-02 -0.2201187E-02 0.1151320E-02
73 -2.361955 -0.054842 0.021433 0.4402238E-02 0.1761222E-01 0.1407738E-03 0.4626526E+00 -0.2540836E+00 0.3274883E-02 -0.2146713E-02 0.1128171E-02
92 -1.140030 -1.107407 1.138210 0.4662566E-02 0.1732410E-01 0.1108195E-03 0.5176117E+00 -0.1876253E+00 0.3260982E-02 -0.2190938E-02 0.1070044E-02
100 -1.117984 1.105455 -1.175444 0.5155111E-02 0.1937306E-01 0.1359331E-03 0.5471987E+00 -0.1497881E+00 0.3670548E-02 -0.2497831E-02 0.1172717E-02
102 -0.048439 0.065158 2.379190 0.3887057E-02 0.1526289E-01 0.1037042E-03 0.4338549E+00 -0.2360585E+00 0.2819728E-02 -0.1823731E-02 0.9959962E-03
106 -0.008240 -2.314641 0.001731 0.4443065E-02 0.1806952E-01 0.1419199E-03 0.4579356E+00 -0.3170278E+00 0.3356364E-02 -0.2195349E-02 0.1161015E-02
114 -0.005130 2.374263 -0.034070 0.4356124E-02 0.1751627E-01 0.1475563E-03 0.4570936E+00 -0.2624623E+00 0.3252986E-02 -0.2126904E-02 0.1126082E-02
118 1.121217 -1.116859 -1.115928 0.4912718E-02 0.1882711E-01 0.1297995E-03 0.5196360E+00 -0.1276840E+00 0.3545487E-02 -0.2384196E-02 0.1161291E-02
132 1.095247 1.120082 1.160131 0.4741711E-02 0.1755767E-01 0.1137110E-03 0.5252563E+00 -0.1758956E+00 0.3310540E-02 -0.2231663E-02 0.1078878E-02
146 1.944890 -1.916419 1.926439 0.1186692E-01 0.5358925E-01 0.1245327E-02 0.7938994E+00 -0.8034473E+00 0.1070423E-01 -0.8011143E-02 0.2693084E-02
157 2.328279 0.001424 -0.012291 0.4334411E-02 0.1740180E-01 0.1363022E-03 0.4562846E+00 -0.2959583E+00 0.3231140E-02 -0.2111831E-02 0.1119309E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.422137 2.423763 31
2 129 1 24 1.884212 1.884509 27
3 122 1 26 1.911847 1.912187 26
4 153 1 33 1.935612 1.936137 25
5 149 1 39 1.997275 1.997827 24
6 127 1 41 1.758083 1.758094 24
7 108 2 14 2.411326 2.413022 28
8 133 2 21 1.910377 1.910740 27
9 148 2 28 1.939306 1.939740 27
10 109 2 36 1.952115 1.952653 26
11 104 2 37 1.917500 1.918002 26
12 128 2 42 1.757107 1.757119 23
13 139 3 15 2.427275 2.429207 31
14 131 3 23 2.026352 2.026571 27
15 113 3 25 2.014907 2.015031 27
16 150 3 34 1.988768 1.989066 24
17 154 3 40 2.017570 2.017925 27
18 57 3 43 1.797425 1.797433 24
19 123 4 16 2.484252 2.485999 29
20 137 4 22 1.980271 1.980447 26
21 138 4 27 2.050891 2.051093 28
22 107 4 35 1.972558 1.972847 27
23 112 4 38 2.037677 2.037861 25
24 140 4 44 1.798366 1.798373 28
25 155 5 13 2.446788 2.448372 27
26 165 5 18 1.893897 1.894225 26
27 161 5 28 1.972075 1.972503 25
28 168 5 29 1.899204 1.899620 26
29 160 5 39 1.950427 1.951018 25
30 176 5 45 1.756550 1.756560 25
31 162 6 15 2.415819 2.417376 27
32 180 6 20 1.927693 1.928025 29
33 167 6 27 1.898028 1.898352 27
34 181 6 31 1.959213 1.959731 28
35 166 6 40 1.945669 1.946180 25
36 182 6 46 1.759145 1.759156 24
37 103 7 16 2.288393 2.290206 27
38 77 7 19 2.051653 2.051878 24
39 91 7 25 1.926928 1.927231 26
40 185 7 32 1.975124 1.975469 29
41 95 7 38 1.929820 1.930146 28
42 58 7 47 1.965930 1.967145 27
43 55 8 14 2.443982 2.445994 30
44 81 8 17 1.951088 1.951281 28
45 85 8 26 2.013388 2.013664 26
46 80 8 30 2.019083 2.019357 27
47 84 8 37 2.053048 2.053327 26
48 183 8 48 1.799214 1.799222 24
49 98 9 14 2.395834 2.397615 28
50 74 9 19 1.891472 1.891765 28
51 99 9 23 1.908604 1.908941 27
52 68 9 30 1.941959 1.942483 27
53 178 9 36 1.995682 1.996253 28
54 67 9 49 1.757330 1.757340 23
55 69 10 16 2.478043 2.479820 31
56 177 10 17 1.989784 1.989965 27
57 97 10 24 2.061001 2.061193 27
58 70 10 32 1.995570 1.995705 26
59 61 10 35 2.000650 2.000971 31
60 65 10 50 1.797577 1.797586 25
61 145 11 13 2.436901 2.438962 30
62 174 11 20 2.000024 2.000319 28
63 130 11 22 1.949594 1.949781 29
64 163 11 29 2.068373 2.068670 26
65 124 11 33 2.027991 2.028266 27
66 175 11 51 1.798311 1.798316 25
67 159 12 15 2.427940 2.429915 27
68 169 12 18 2.037387 2.037589 29
69 156 12 21 2.020888 2.021174 26
70 171 12 31 2.002530 2.002882 29
71 158 12 34 1.975520 1.975802 24
72 172 12 52 1.798503 1.798512 24
73 179 13 53 1.704625 1.704631 25
74 116 14 53 1.706198 1.706201 21
75 143 15 53 1.701373 1.701376 22
76 121 16 53 1.712926 1.712945 23
77 63 17 19 3.325343 3.333428 35
78 173 18 20 3.311602 3.316855 35
79 126 26 28 3.264836 3.268219 35
80 184 47 54 0.975995 0.976122 21

Timing

Factor
Cpu 299819.31
System 630.07
Elapsed 302271.53


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