GENERAL INFO

Title: /AsMoW As01Mo04W05O31-3H-iso-2220
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115778
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo4O31W5
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: 0
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 1.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.06
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.06
Elapsed 1.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.20

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -298.1717 eV
Kinetic Energy 315.9710 eV
Coulomb (Steric+OrbInt) Energy -89.1807 eV
XC Energy -270.2148 eV
Solvation -1.7116 eV
Total Bonding Energy -343.3079 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060513
Orthogonalized Fragments: 0.00037255379115
SCF: 0.00022593248701

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-8.04961069 -5.70477688 -7.22980324 12.23154800

Quadrupole moment

XX YY ZZ XY XZ YZ
1.10735989 3.17871163 -1.76731403 2.07080103 5.99038445 -3.17816092

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.579662 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.472 40.382 202.001 290.855
Internal Energy (kcal.mol-1): 0.889 0.889 115.058 116.835
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.298 186.260
G (kJ.mol-1 // kcal.mol-1) -32995.7 // -7886.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.405831 -2.340435 2.797017
W 0.007294 2.352560 -2.542720
W 2.390957 -2.564887 0.025334
W -2.575855 0.019281 2.366081
W 2.800495 -0.016421 2.412363
O 3.653289 -3.696963 -0.192795
O 3.532500 4.048663 0.268008
O -3.530230 3.986740 0.020994
O 0.934625 -0.999564 0.934105
O -1.137035 -1.184193 -1.054577
O 0.879500 0.898085 -1.015116
O -1.039143 0.896673 0.930416
O -3.363889 -1.064845 1.051655
O 2.735544 -1.186549 -1.274217
O 4.073299 0.270848 3.522782
O 3.067328 1.284156 1.122688
O 0.275889 3.539320 4.076538
O 1.323122 1.146005 3.071714
O -1.075016 0.978560 -3.246135
O -1.177533 -1.285797 2.698663
O -1.289224 2.735579 -1.155246
O -0.232914 3.608646 -3.680096
O 1.127410 3.069977 1.296981
O 1.030126 -3.305831 -1.048613
O 3.396941 -1.484609 1.424006
O 3.973348 -0.017298 -3.537600
O 3.569378 1.695764 -1.384194
O -3.370698 1.615381 1.484417
O 1.715487 -1.348298 3.568385
O 1.590107 1.430118 -3.364914
O -1.461848 1.425529 3.404847
O -3.646023 -0.191650 3.683389
O -1.370706 3.584059 1.729286
O 1.431529 -3.362926 1.613743
O 1.420908 3.367106 -1.482520
O 0.006390 -3.497814 4.000092
Mo -0.006820 2.415688 2.828548
Mo 2.407614 2.798274 -0.001103
Mo -2.358914 2.815085 0.430977
Mo 2.801450 0.396465 -2.367155
As -0.194001 -0.194409 -0.161146
H -1.559619 1.119665 -4.087274
H -4.192878 -1.557791 1.231667
H 1.165488 -4.179246 -1.473674

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.405831 -2.340435 2.797017 0.4361415E+07
2 0.007294 2.352560 -2.542720 0.4361414E+07
3 2.390957 -2.564887 0.025334 0.4361414E+07
4 -2.575855 0.019281 2.366081 0.4361414E+07
5 2.800495 -0.016421 2.412363 0.4361414E+07
6 3.653289 -3.696963 -0.192795 0.3195082E+03
7 3.532500 4.048663 0.268008 0.3196284E+03
8 -3.530230 3.986740 0.020994 0.3196208E+03
9 0.934625 -0.999564 0.934105 0.3189831E+03
10 -1.137035 -1.184193 -1.054577 0.3194307E+03
11 0.879500 0.898085 -1.015116 0.3189952E+03
12 -1.039143 0.896673 0.930416 0.3189963E+03
13 -3.363889 -1.064845 1.051655 0.3187363E+03
14 2.735544 -1.186549 -1.274217 0.3188649E+03
15 4.073299 0.270848 3.522782 0.3194779E+03
16 3.067328 1.284156 1.122688 0.3189522E+03
17 0.275889 3.539320 4.076538 0.3196318E+03
18 1.323122 1.146005 3.071714 0.3189885E+03
19 -1.075016 0.978560 -3.246135 0.3187417E+03
20 -1.177533 -1.285797 2.698663 0.3187934E+03
21 -1.289224 2.735579 -1.155246 0.3188730E+03
22 -0.232914 3.608646 -3.680096 0.3195079E+03
23 1.127410 3.069977 1.296981 0.3190548E+03
24 1.030126 -3.305831 -1.048613 0.3187378E+03
25 3.396941 -1.484609 1.424006 0.3190133E+03
26 3.973348 -0.017298 -3.537600 0.3196148E+03
27 3.569378 1.695764 -1.384194 0.3192421E+03
28 -3.370698 1.615381 1.484417 0.3190961E+03
29 1.715487 -1.348298 3.568385 0.3190823E+03
30 1.590107 1.430118 -3.364914 0.3191021E+03
31 -1.461848 1.425529 3.404847 0.3191302E+03
32 -3.646023 -0.191650 3.683389 0.3195166E+03
33 -1.370706 3.584059 1.729286 0.3192372E+03
34 1.431529 -3.362926 1.613743 0.3190202E+03
35 1.420908 3.367106 -1.482520 0.3191072E+03
36 0.006390 -3.497814 4.000092 0.3194661E+03
37 -0.006820 2.415688 2.828548 0.1240647E+06
38 2.407614 2.798274 -0.001103 0.1240647E+06
39 -2.358914 2.815085 0.430977 0.1240648E+06
40 2.801450 0.396465 -2.367155 0.1240648E+06
41 -0.194001 -0.194409 -0.161146 0.4276112E+05
42 -1.559619 1.119665 -4.087274 0.4487865E+00
43 -4.192878 -1.557791 1.231667 0.4471590E+00
44 1.165488 -4.179246 -1.473674 0.4490553E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 0.043851 -2.198832 -0.992817 0.7828855E-02 0.3144179E-01 0.1773612E-02 0.6765028E+00 0.3435686E+00 0.6126568E-02 -0.4392688E-02 0.1733880E-02
46 -4.010436 -1.448001 1.195189 0.3289946E+00 -0.1807739E+01 0.6406668E+01 -0.5976661E+01 0.4334990E-02 0.1488870E+00 -0.7497087E+00 -0.6008217E+00
47 -1.675796 1.813395 0.661274 0.4711920E-01 0.1915195E+00 0.8981567E-01 0.2211719E+01 0.3796595E-01 0.4956939E-01 -0.5125890E-01 -0.1689514E-02
48 -3.155014 -0.092288 3.081767 0.2618862E+00 0.9860466E+00 0.3845713E+01 0.7491522E+01 0.1767613E-02 0.4721323E+00 -0.6977530E+00 -0.2256207E+00
50 -2.973935 0.869096 1.890046 0.1282893E+00 0.4850304E+00 0.8313943E+00 0.4636197E+01 0.2247326E-01 0.1745341E+00 -0.2278106E+00 -0.5327648E-01
51 -2.878583 2.165674 0.986252 0.1537714E+00 0.5865689E+00 0.1227046E+01 0.5185056E+01 0.5969853E-01 0.2244862E+00 -0.3023302E+00 -0.7784396E-01
53 -1.826308 -0.669762 2.534424 0.1375519E+00 0.5849629E+00 0.1080611E+01 0.4317798E+01 0.2782630E-01 0.2027335E+00 -0.2592262E+00 -0.5649275E-01
55 -1.771928 0.448664 1.607035 0.6455914E-01 0.2486703E+00 0.1743425E+00 0.2879069E+01 0.2696933E-01 0.7127585E-01 -0.8038412E-01 -0.9108267E-02
56 -1.974033 0.762099 2.893507 0.1032338E+00 0.4093010E+00 0.5345745E+00 0.3824787E+01 0.1442451E-01 0.1334455E+00 -0.1645658E+00 -0.3112029E-01
59 -2.201759 -1.057307 0.101927 0.7302585E-02 0.2914961E-01 0.1502358E-02 0.6497925E+00 0.4048644E+00 0.5647486E-02 -0.4007568E-02 0.1639918E-02
61 -1.789924 2.763414 -0.402919 0.1382092E+00 0.5884164E+00 0.1068225E+01 0.4326700E+01 0.1633397E-01 0.2041486E+00 -0.2611931E+00 -0.5704452E-01
62 -1.828196 3.212755 1.123913 0.1909520E+00 0.7051850E+00 0.1921563E+01 0.6187529E+01 0.5834374E-01 0.2993372E+00 -0.4223782E+00 -0.1230410E+00
66 -1.025170 0.023211 -2.088315 0.7365325E-02 0.2906993E-01 0.1451972E-02 0.6609302E+00 0.6191516E+00 0.5645539E-02 -0.4023594E-02 0.1621945E-02
68 -1.451282 1.091778 -3.901751 0.3295344E+00 -0.1798183E+01 0.6390823E+01 -0.6024863E+01 0.4287477E-02 0.1517115E+00 -0.7529688E+00 -0.6012573E+00
70 -0.782146 1.883251 3.111903 0.1691900E+00 0.6476003E+00 0.1509825E+01 0.5507198E+01 0.5483010E-01 0.2565360E+00 -0.3511719E+00 -0.9463593E-01
71 -0.677439 2.547271 -1.797611 0.1392201E+00 0.5887146E+00 0.1099570E+01 0.4377353E+01 0.2603641E-01 0.2054946E+00 -0.2638105E+00 -0.5831594E-01
72 -0.434828 -1.773813 2.736680 0.1505159E+00 0.6461976E+00 0.1312734E+01 0.4541699E+01 0.1503163E-01 0.2299844E+00 -0.2984194E+00 -0.6843499E-01
74 -0.601380 0.329557 0.361926 0.1613563E+00 0.3986978E+00 0.8992080E+00 0.8265689E+01 0.7701263E-02 0.2037626E+00 -0.3078508E+00 -0.1040882E+00
75 -0.654973 -0.678417 -0.598146 0.2137380E+00 0.6276550E+00 0.1840440E+01 0.8388710E+01 0.3445126E-03 0.3239931E+00 -0.4910725E+00 -0.1670794E+00
77 -0.722147 3.002599 2.234811 0.8891841E-01 0.3523016E+00 0.3796124E+00 0.3464852E+01 0.1822674E-01 0.1095783E+00 -0.1310812E+00 -0.2150290E-01
78 -0.550102 1.625556 1.864883 0.2674610E-01 0.1021188E+00 0.2071672E-01 0.1614141E+01 0.3340417E+00 0.2388789E-01 -0.2224608E-01 0.1641811E-02
79 -0.573294 1.636468 -2.940119 0.1655361E+00 0.6573950E+00 0.1532422E+01 0.5231280E+01 0.1259521E+00 0.2528582E+00 -0.3413677E+00 -0.8850946E-01
80 -0.120507 3.034328 -3.158742 0.2609523E+00 0.9861617E+00 0.3825800E+01 0.7446182E+01 0.1260695E-02 0.4703244E+00 -0.6941084E+00 -0.2237840E+00
83 0.345642 -0.581703 0.366034 0.1587216E+00 0.3885302E+00 0.8600782E+00 0.8252427E+01 0.2356805E-02 0.1983516E+00 -0.2995706E+00 -0.1012190E+00
85 0.321454 0.329326 -0.573354 0.1636012E+00 0.4065379E+00 0.9330597E+00 0.8295127E+01 0.6699668E-02 0.2082682E+00 -0.3149018E+00 -0.1066337E+00
89 0.652150 -1.642729 1.820473 0.5307142E-01 0.2088492E+00 0.1114273E+00 0.2472948E+01 0.3397944E-01 0.5632791E-01 -0.6044352E-01 -0.4115618E-02
93 1.681159 -2.983239 -0.548228 0.1655958E+00 0.6574907E+00 0.1532746E+01 0.5233666E+01 0.1235890E+00 0.2529604E+00 -0.3415481E+00 -0.8858771E-01
94 1.874565 -2.962689 0.869061 0.1186406E+00 0.4479087E+00 0.6960615E+00 0.4407028E+01 0.1319973E-01 0.1568992E+00 -0.2018212E+00 -0.4492203E-01
95 1.622085 -1.748989 0.471200 0.5820366E-01 0.2227137E+00 0.1358038E+00 0.2704685E+01 0.2853920E-01 0.6221771E-01 -0.6875700E-01 -0.6539294E-02
97 1.612850 1.831938 -0.531952 0.2667869E-01 0.1018156E+00 0.2077647E-01 0.1612152E+01 0.3017028E+00 0.2380854E-01 -0.2216317E-01 0.1645373E-02
99 1.729249 2.922683 0.692895 0.1666962E+00 0.6993942E+00 0.1584403E+01 0.4974704E+01 0.3079244E-01 0.2615356E+00 -0.3482227E+00 -0.8668710E-01
100 2.211248 -0.721081 2.998115 0.1021992E+00 0.4095855E+00 0.5261361E+00 0.3758496E+01 0.2140694E-01 0.1324070E+00 -0.1624176E+00 -0.3001060E-01
101 1.836616 -0.519915 1.644148 0.3250964E-01 0.1178885E+00 0.3059054E-01 0.1935657E+01 0.1565164E+00 0.2915608E-01 -0.2884003E-01 0.3160525E-03
103 1.877684 3.077298 -0.789281 0.1621833E+00 0.6221905E+00 0.1380632E+01 0.5341951E+01 0.4942417E-01 0.2421864E+00 -0.3288251E+00 -0.8663875E-01
104 0.586144 2.747006 2.017521 0.1089410E+00 0.4533618E+00 0.6274098E+00 0.3777058E+01 0.3305368E-01 0.1469092E+00 -0.1804780E+00 -0.3356876E-01
105 2.011404 0.596775 2.750556 0.1218747E+00 0.5129901E+00 0.8232967E+00 0.4024326E+01 0.3719851E-01 0.1715166E+00 -0.2147858E+00 -0.4326914E-01
106 2.146172 0.942647 -2.879426 0.1580804E+00 0.6020495E+00 0.1300813E+01 0.5289864E+01 0.6174131E-01 0.2330399E+00 -0.3155674E+00 -0.8252753E-01
107 1.798404 0.627653 -1.668010 0.4481575E-01 0.1814936E+00 0.7957401E-01 0.2146856E+01 0.4871662E-01 0.4648397E-01 -0.4759452E-01 -0.1110559E-02
109 3.076527 -3.178287 -0.090705 0.2624115E+00 0.9796822E+00 0.3836490E+01 0.7565416E+01 0.1638013E-02 0.4721013E+00 -0.6992821E+00 -0.2271808E+00
110 2.902456 -1.979799 0.766797 0.1136414E+00 0.4558596E+00 0.6679714E+00 0.4030356E+01 0.1812992E-01 0.1525298E+00 -0.1910946E+00 -0.3856488E-01
111 2.565454 -1.824533 -0.661921 0.1435047E+00 0.6054561E+00 0.1170951E+01 0.4476863E+01 0.2643311E-01 0.2138487E+00 -0.2763334E+00 -0.6248467E-01
112 2.742410 1.995965 0.586690 0.1134398E+00 0.4764572E+00 0.6922898E+00 0.3844722E+01 0.3054071E-01 0.1557364E+00 -0.1923586E+00 -0.3662214E-01
113 2.990151 2.203817 -0.727437 0.8666800E-01 0.3433855E+00 0.3586007E+00 0.3406140E+01 0.1963554E-01 0.1059650E+00 -0.1260837E+00 -0.2011867E-01
114 3.099608 -0.804000 1.876787 0.1729325E+00 0.6730140E+00 0.1623794E+01 0.5496043E+01 0.4214567E-01 0.2662904E+00 -0.3643274E+00 -0.9803692E-01
115 2.757476 -0.435521 -1.786549 0.1346003E+00 0.5758860E+00 0.1014183E+01 0.4230127E+01 0.1552210E-01 0.1974840E+00 -0.2509964E+00 -0.5351245E-01
116 3.011232 3.468770 0.142703 0.2492100E+00 0.8615647E+00 0.3227328E+01 0.7893463E+01 0.3957522E-02 0.4269578E+00 -0.6385245E+00 -0.2115667E+00
117 3.427814 0.173695 -2.994837 0.2458538E+00 0.8874341E+00 0.3233148E+01 0.7492131E+01 0.2471932E-02 0.4249379E+00 -0.6280172E+00 -0.2030794E+00
118 3.491508 0.139206 3.015164 0.2605682E+00 0.9242169E+00 0.3607687E+01 0.7925771E+01 0.4931128E-02 0.4592500E+00 -0.6874457E+00 -0.2281957E+00
119 3.198937 1.090072 -1.839254 0.1921745E+00 0.7103477E+00 0.1949127E+01 0.6208242E+01 0.5850208E-01 0.3021417E+00 -0.4266965E+00 -0.1245548E+00
120 -2.987198 3.441143 0.210223 0.2461385E+00 0.8912867E+00 0.3248632E+01 0.7474145E+01 0.3254688E-02 0.4261147E+00 -0.6294077E+00 -0.2032930E+00
121 0.188805 -2.968390 3.448084 0.2577100E+00 0.9519755E+00 0.3628376E+01 0.7554507E+01 0.4544325E-02 0.4583170E+00 -0.6786401E+00 -0.2203231E+00
122 0.433560 1.583315 -1.743238 0.6371206E-01 0.2476618E+00 0.1713627E+00 0.2827854E+01 0.2877773E-01 0.7045826E-01 -0.7900108E-01 -0.8542822E-02
123 0.702353 1.743109 2.938111 0.1613920E+00 0.6837169E+00 0.1493124E+01 0.4821773E+01 0.2784379E-01 0.2513165E+00 -0.3317037E+00 -0.8038726E-01
124 0.756276 2.868923 -1.968143 0.1126755E+00 0.4493592E+00 0.6532903E+00 0.4030902E+01 0.2012149E-01 0.1503650E+00 -0.1883902E+00 -0.3802518E-01
125 0.144225 3.018739 3.497691 0.2494569E+00 0.8622418E+00 0.3233169E+01 0.7900295E+01 0.5719729E-02 0.4275388E+00 -0.6395172E+00 -0.2119784E+00
126 1.111137 -1.801930 3.200693 0.1976610E+00 0.7375242E+00 0.2108152E+01 0.6266695E+01 0.5368800E-01 0.3154973E+00 -0.4466136E+00 -0.1311163E+00
127 1.138794 -3.986480 -1.378274 0.3296680E+00 -0.1796393E+01 0.6386970E+01 -0.6034944E+01 0.4307691E-02 0.1523150E+00 -0.7537281E+00 -0.6014132E+00
128 0.849367 1.856177 -2.954614 0.1223093E+00 0.4621740E+00 0.7468604E+00 0.4493380E+01 0.1608574E-01 0.1635591E+00 -0.2115748E+00 -0.4801564E-01
129 -3.018034 -0.563456 1.683775 0.1683636E+00 0.6726228E+00 0.1598029E+01 0.5259226E+01 0.1246666E+00 0.2594986E+00 -0.3508415E+00 -0.9134291E-01
130 0.953536 -2.872913 2.151710 0.1720394E+00 0.6601107E+00 0.1587024E+01 0.5555324E+01 0.6275575E-01 0.2628155E+00 -0.3606033E+00 -0.9778781E-01
131 2.925835 0.684325 1.721900 0.1742571E+00 0.7331495E+00 0.1774917E+01 0.5109810E+01 0.2404411E-01 0.2782855E+00 -0.3732837E+00 -0.9499816E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -0.589257 -0.623786 1.464082 0.1124760E-01 0.4524661E-01 0.1651119E-02 0.8599245E+00 -0.1449742E+01 0.9162295E-02 -0.7012939E-02 0.2149356E-02
52 -1.970572 -0.702092 0.423519 0.6558960E-02 0.2596836E-01 0.6516044E-03 0.6098555E+00 -0.1757852E+01 0.4987933E-02 -0.3483775E-02 0.1504157E-02
54 -0.019098 0.050154 2.759084 0.3901750E-02 0.1602534E-01 0.2354939E-03 0.4158195E+00 -0.1577528E+01 0.2948542E-02 -0.1890749E-02 0.1057793E-02
57 0.465160 1.705783 0.511969 0.5903918E-02 0.2254350E-01 0.3784321E-03 0.5895117E+00 -0.1373712E+01 0.4310985E-02 -0.2986096E-02 0.1324889E-02
58 0.027365 2.794279 -0.013537 0.4081395E-02 0.1670724E-01 0.2861540E-03 0.4299217E+00 -0.2038967E+01 0.3083824E-02 -0.1990837E-02 0.1092987E-02
60 -0.982212 2.145282 1.559670 0.1864597E-01 0.6447067E-01 0.4317892E-02 0.1401391E+01 -0.1889590E+01 0.1450964E-01 -0.1290161E-01 0.1608029E-02
63 -0.631377 1.478130 -0.559247 0.1047363E-01 0.4231935E-01 0.1411966E-02 0.8164002E+00 -0.1428228E+01 0.8492789E-02 -0.6405740E-02 0.2087049E-02
64 0.485042 0.508053 1.725654 0.6006435E-02 0.2314980E-01 0.3932719E-03 0.5907819E+00 -0.1359446E+01 0.4428154E-02 -0.3068857E-02 0.1359297E-02
67 -0.867661 1.443097 2.101699 0.2473801E-01 0.9449288E-01 0.1076192E-01 0.1531635E+01 -0.2487690E+01 0.2177917E-01 -0.1993513E-01 0.1844047E-02
69 -2.154592 1.416621 1.083393 0.3185247E-01 0.1301069E+00 0.2268576E-01 0.1695189E+01 -0.3675263E+01 0.3087431E-01 -0.2922189E-01 0.1652418E-02
73 1.703028 0.514726 0.463070 0.6223150E-02 0.2402315E-01 0.4239985E-03 0.6039492E+00 -0.1360819E+01 0.4608389E-02 -0.3210992E-02 0.1397397E-02
76 -0.718907 0.312618 -1.897530 0.6894011E-02 0.2728867E-01 0.7830164E-03 0.6305953E+00 -0.2028817E+01 0.5265117E-02 -0.3708065E-02 0.1557052E-02
81 0.410261 -1.943708 -0.609995 0.6799462E-02 0.2699101E-01 0.6932817E-03 0.6230435E+00 -0.1720016E+01 0.5199192E-02 -0.3650631E-02 0.1548560E-02
82 2.133720 1.521891 -0.980801 0.1832781E-01 0.6348453E-01 0.4202700E-02 0.1382917E+01 -0.1902545E+01 0.1423883E-01 -0.1260653E-01 0.1632302E-02
86 1.482079 -0.588462 -0.600880 0.1028894E-01 0.4151977E-01 0.1355820E-02 0.8078099E+00 -0.1423668E+01 0.8317465E-02 -0.6254988E-02 0.2062477E-02
87 1.266596 -2.171691 1.165677 0.3244638E-01 0.1316608E+00 0.2443134E-01 0.1727562E+01 -0.4938248E+01 0.3142064E-01 -0.2992608E-01 0.1494557E-02
90 1.518906 -0.981178 2.167027 0.2192607E-01 0.7510532E-01 0.6179294E-02 0.1575955E+01 -0.2015055E+01 0.1744933E-01 -0.1612233E-01 0.1327001E-02
92 2.131053 -0.965973 1.376676 0.2751971E-01 0.1037553E+00 0.1419505E-01 0.1666004E+01 -0.3266427E+01 0.2449492E-01 -0.2305101E-01 0.1443910E-02
96 1.429707 2.073192 -0.861949 0.2447784E-01 0.9337102E-01 0.1036423E-01 0.1522964E+01 -0.2401282E+01 0.2148686E-01 -0.1963097E-01 0.1855891E-02
98 1.810547 1.816012 1.801642 0.1181357E-01 0.5935606E-01 0.2365594E-02 0.7114050E+00 -0.1253474E+01 0.1165210E-01 -0.8465189E-02 0.3186914E-02
102 2.790879 -0.008059 0.004173 0.4138501E-02 0.1686021E-01 0.2958847E-03 0.4360020E+00 -0.2151939E+01 0.3116331E-02 -0.2017608E-02 0.1098722E-02
108 1.398221 1.041024 -2.137158 0.3111934E-01 0.1267292E+00 0.2164375E-01 0.1674123E+01 -0.3808032E+01 0.2996154E-01 -0.2824078E-01 0.1720756E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 0.023355 2.353630 0.058536 0.3855271E-02 0.1566973E-01 0.1295951E-03 0.4168468E+00 -0.2361840E+00 0.2883783E-02 -0.1850134E-02 0.1033649E-02
84 0.022294 0.061489 2.434463 0.3816636E-02 0.1560208E-01 0.1403603E-03 0.4116851E+00 -0.4728843E+00 0.2867978E-02 -0.1835436E-02 0.1032543E-02
88 1.040702 1.079485 1.066053 0.3446922E-02 0.1337324E-01 0.6510087E-04 0.4052864E+00 -0.8353134E-01 0.2454707E-02 -0.1566103E-02 0.8886038E-03
91 2.366421 0.051246 0.006216 0.3930965E-02 0.1596721E-01 0.1369280E-03 0.4225544E+00 -0.1937234E+00 0.2942328E-02 -0.1892853E-02 0.1049476E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 13 2.355418 2.357192 28
2 72 1 24 1.904987 1.905191 28
3 126 1 33 1.815088 1.815461 25
4 130 1 39 1.870209 1.870782 24
5 121 1 41 1.716528 1.716551 21
6 109 2 5 1.709579 1.709610 22
7 122 3 15 2.282502 2.284009 27
8 79 3 23 1.885222 1.886497 26
9 71 3 25 1.937200 1.937466 26
10 80 3 26 1.711454 1.711490 23
11 128 3 34 2.008034 2.008970 24
12 124 3 40 2.037555 2.038280 25
13 78 4 16 2.641212 2.642990 32
14 125 4 21 1.702925 1.702934 20
15 123 4 22 1.854716 1.855244 25
16 104 4 27 2.015011 2.015553 25
17 70 4 35 1.851929 1.852698 26
18 77 4 38 2.105625 2.106820 30
19 95 5 13 2.323145 2.324537 28
20 111 5 18 1.925459 1.925707 24
21 93 5 28 1.885264 1.886555 25
22 110 5 29 2.033540 2.034270 26
23 94 5 39 2.020002 2.020871 25
24 116 6 8 1.703310 1.703319 21
25 97 6 15 2.640847 2.642487 29
26 112 6 20 1.997669 1.998162 27
27 99 6 27 1.843303 1.843867 23
28 113 6 31 2.116168 2.117387 26
29 103 6 40 1.868624 1.869385 26
30 120 7 9 1.706706 1.706753 23
31 47 7 16 2.381499 2.383491 31
32 61 7 25 1.914853 1.915109 29
33 51 7 32 1.890167 1.890858 27
34 62 7 38 1.803741 1.804147 28
35 55 10 16 2.278691 2.280165 28
36 129 10 17 1.877243 1.878613 24
37 53 10 24 1.941429 1.941666 26
38 50 10 32 1.989131 1.990046 26
39 56 10 35 2.073060 2.073801 27
40 48 10 37 1.710278 1.710337 27
41 101 11 13 2.575517 2.576749 29
42 118 11 19 1.713355 1.713364 22
43 131 11 20 1.850935 1.851370 22
44 105 11 22 1.992136 1.992430 26
45 114 11 29 1.867665 1.868259 24
46 100 11 33 2.070633 2.071668 25
47 107 12 15 2.402816 2.404947 27
48 115 12 18 1.924782 1.925033 26
49 117 12 30 1.707187 1.707230 23
50 119 12 31 1.801139 1.801529 26
51 106 12 34 1.879179 1.879861 24
52 83 13 36 1.766819 1.766867 25
53 59 14 17 3.067464 3.083872 33
54 66 14 23 3.079654 3.104501 34
55 45 14 28 3.032816 3.047530 33
56 75 14 36 1.633158 1.633165 22
57 85 15 36 1.753629 1.753682 24
58 74 16 36 1.759611 1.759655 25
59 46 17 43 0.981133 0.981384 22
60 68 23 42 0.980952 0.981199 22
61 127 28 44 0.980741 0.980987 20

Timing

Factor
Cpu 140707.19
System 317.82
Elapsed 141797.23


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