GENERAL INFO

Title: /Ta Ta10O28-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115934
Program: ADF 2019
Author: Buils, Jordi
Formula: O28Ta10
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 1.21
System 0.04
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.01
Elapsed 0.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -285.0661 eV
Kinetic Energy 310.0109 eV
Coulomb (Steric+OrbInt) Energy -20.3237 eV
XC Energy -320.6335 eV
Solvation -45.8258 eV
Total Bonding Energy -361.8383 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000042878
Orthogonalized Fragments: 0.00033342388554
SCF: 0.00024496601332

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
-117.75461667 -140.03719647 -265.80514611 322.69016384

Quadrupole moment

XX YY ZZ XY XZ YZ
817.51708711 -662.25512518 -1176.17148505 528.03517398 -1356.15667101 -1345.55226110

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.525752 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.009 40.383 165.087 254.478
Internal Energy (kcal.mol-1): 0.889 0.889 85.183 86.960
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 159.909 165.871
G (kJ.mol-1 // kcal.mol-1) -34863.2 // -8332.5

QTAIM

Geometry in the CP search

Atom x y z
O 5.176816 7.342580 10.905201
O 3.890461 4.873644 6.036853
O 8.508917 4.715516 8.129626
O 6.399163 5.879879 6.452426
O 5.341138 8.370004 7.111408
O 4.752991 7.317371 4.388131
O 7.501611 1.899734 9.819594
O 3.686087 3.741882 9.895720
O 1.947246 5.025801 8.230529
O 5.364951 2.417298 11.764889
O 7.052571 7.136430 8.927160
O 6.110857 9.926958 9.531161
O 2.533778 6.152024 10.451255
O 4.710573 1.161737 9.289275
O 2.995376 2.375040 7.541349
O -0.335670 5.002512 10.318455
O 1.119897 2.581482 9.519933
O 2.831916 1.347535 11.335086
O 2.060657 -0.209184 8.915623
O 0.670960 7.816990 8.625472
O 4.485355 5.976638 8.550662
O 5.638658 3.565830 7.995542
O 3.461503 8.555907 9.156854
O 4.282689 4.843701 12.409809
O 1.774226 3.837252 11.994818
O 3.421376 2.399240 14.058499
O 6.225052 4.691730 10.215845
O 2.808269 7.300255 6.680833
Ta 4.666033 6.822252 6.097672
Ta 3.692296 4.102322 7.730931
Ta 5.862396 2.590526 9.902691
Ta 5.451998 8.334722 9.077359
Ta 2.310391 7.126468 8.542736
Ta 4.480130 5.615174 10.715724
Ta 1.329541 4.384043 10.192259
Ta 2.719781 1.382987 9.369206
Ta 6.843711 5.333940 8.255342
Ta 3.507669 2.894832 12.349071

Total CPs

Type CP Number
3,-3 38
3,+1 31
3,-1 62
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 5.176816 7.342580 10.905201 0.3189634E+03
2 3.890461 4.873644 6.036853 0.3189638E+03
3 8.508917 4.715516 8.129626 0.3191618E+03
4 6.399163 5.879879 6.452426 0.3188882E+03
5 5.341138 8.370004 7.111408 0.3188832E+03
6 4.752991 7.317371 4.388131 0.3191469E+03
7 7.501611 1.899734 9.819594 0.3191614E+03
8 3.686087 3.741882 9.895720 0.3188049E+03
9 1.947246 5.025801 8.230529 0.3188059E+03
10 5.364951 2.417298 11.764889 0.3188880E+03
11 7.052571 7.136430 8.927160 0.3188884E+03
12 6.110857 9.926958 9.531161 0.3191469E+03
13 2.533778 6.152024 10.451255 0.3188059E+03
14 4.710573 1.161737 9.289275 0.3188882E+03
15 2.995376 2.375040 7.541349 0.3189634E+03
16 -0.335670 5.002512 10.318455 0.3191617E+03
17 1.119897 2.581482 9.519933 0.3188883E+03
18 2.831916 1.347535 11.335086 0.3188832E+03
19 2.060657 -0.209184 8.915623 0.3191470E+03
20 0.670960 7.816990 8.625472 0.3191612E+03
21 4.485355 5.976638 8.550662 0.3188049E+03
22 5.638658 3.565830 7.995542 0.3188059E+03
23 3.461503 8.555907 9.156854 0.3188881E+03
24 4.282689 4.843701 12.409809 0.3189637E+03
25 1.774226 3.837252 11.994818 0.3188882E+03
26 3.421376 2.399240 14.058499 0.3191469E+03
27 6.225052 4.691730 10.215845 0.3188058E+03
28 2.808269 7.300255 6.680833 0.3188881E+03
29 4.666033 6.822252 6.097672 0.3882646E+07
30 3.692296 4.102322 7.730931 0.3882646E+07
31 5.862396 2.590526 9.902691 0.3882647E+07
32 5.451998 8.334722 9.077359 0.3882646E+07
33 2.310391 7.126468 8.542736 0.3882647E+07
34 4.480130 5.615174 10.715724 0.3882646E+07
35 1.329541 4.384043 10.192259 0.3882647E+07
36 2.719781 1.382987 9.369206 0.3882646E+07
37 6.843711 5.333940 8.255342 0.3882647E+07
38 3.507669 2.894832 12.349071 0.3882646E+07

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
39 2.884210 3.661836 11.044648 0.2134602E-01 0.6745912E-01 0.5468204E-02 0.1677905E+01 -0.2505192E+01 0.1595944E-01 -0.1505409E-01 0.9053421E-03
40 2.584411 4.332489 9.297351 0.2482403E-01 0.8167733E-01 0.6975284E-02 0.1782237E+01 -0.1873499E+01 0.1967824E-01 -0.1893714E-01 0.7410973E-03
44 3.835257 6.630822 7.493736 0.2138549E-01 0.6761330E-01 0.5495348E-02 0.1679241E+01 -0.2507686E+01 0.1599967E-01 -0.1509603E-01 0.9036491E-03
48 2.194348 5.667102 9.313433 0.3340646E-01 0.1178222E+00 0.2156245E-01 0.2026610E+01 -0.4191478E+02 0.2958618E-01 -0.2971682E-01 -0.1306335E-03
50 2.155061 5.558065 9.379112 0.3340555E-01 0.1177727E+00 0.2149757E-01 0.2027370E+01 -0.3339688E+02 0.2957748E-01 -0.2971179E-01 -0.1343106E-03
52 2.527987 2.974980 9.693314 0.2132025E-01 0.6736444E-01 0.5444532E-02 0.1676884E+01 -0.2495343E+01 0.1593417E-01 -0.1502723E-01 0.9069392E-03
53 2.157520 2.731195 10.812072 0.1205359E-01 0.4380779E-01 0.1135834E-02 0.9967567E+00 -0.1158873E+01 0.9120704E-02 -0.7289459E-02 0.1831245E-02
57 3.351537 6.269855 9.292340 0.2479888E-01 0.8158143E-01 0.6958828E-02 0.1781320E+01 -0.1873701E+01 0.1965202E-01 -0.1890867E-01 0.7433421E-03
59 3.116211 5.819188 8.402603 0.2481131E-01 0.8164838E-01 0.6963139E-02 0.1781346E+01 -0.1871098E+01 0.1966823E-01 -0.1892437E-01 0.7438645E-03
61 4.204657 1.921091 10.680639 0.1205626E-01 0.4382699E-01 0.1137462E-02 0.9966884E+00 -0.1159373E+01 0.9124576E-02 -0.7292404E-02 0.1832172E-02
62 3.979823 2.401429 9.600081 0.2131251E-01 0.6733150E-01 0.5443377E-02 0.1676689E+01 -0.2501797E+01 0.1592583E-01 -0.1501879E-01 0.9070432E-03
63 4.338033 3.087018 10.951588 0.2135328E-01 0.6748216E-01 0.5479423E-02 0.1678283E+01 -0.2515192E+01 0.1596595E-01 -0.1506136E-01 0.9045902E-03
66 4.192736 7.316902 8.846231 0.2134673E-01 0.6747003E-01 0.5463327E-02 0.1677727E+01 -0.2497771E+01 0.1596152E-01 -0.1505553E-01 0.9059905E-03
67 6.015377 6.986350 7.634810 0.1205432E-01 0.4380225E-01 0.1135685E-02 0.9969838E+00 -0.1158982E+01 0.9119963E-02 -0.7289364E-02 0.1830599E-02
68 5.644929 6.741709 8.753080 0.2130763E-01 0.6729012E-01 0.5439318E-02 0.1677080E+01 -0.2503822E+01 0.1591714E-01 -0.1501175E-01 0.9053873E-03
73 5.289975 6.054930 7.403364 0.2133841E-01 0.6740111E-01 0.5469241E-02 0.1678351E+01 -0.2517983E+01 0.1594697E-01 -0.1504365E-01 0.9033122E-03
75 5.353924 4.935461 8.260667 0.2476324E-01 0.8149663E-01 0.6926280E-02 0.1778905E+01 -0.1867538E+01 0.1962338E-01 -0.1887261E-01 0.7507717E-03
77 4.820512 3.447599 9.154892 0.2477514E-01 0.8148825E-01 0.6934779E-02 0.1780512E+01 -0.1870940E+01 0.1962683E-01 -0.1888159E-01 0.7452359E-03
79 2.818858 4.783177 10.186295 0.2481742E-01 0.8170344E-01 0.6970354E-02 0.1780876E+01 -0.1870420E+01 0.1967990E-01 -0.1893393E-01 0.7459646E-03
81 3.241591 2.766003 8.973001 0.2246990E-01 0.7158583E-01 0.4788180E-02 0.1722350E+01 -0.1655109E+01 0.1706830E-01 -0.1624014E-01 0.8281591E-03
82 3.268182 2.571138 10.597791 0.1909973E-01 0.5830211E-01 0.4430226E-02 0.1613024E+01 -0.3414637E+01 0.1363546E-01 -0.1269540E-01 0.9400634E-03
86 3.853501 3.940239 11.286432 0.2250212E-01 0.7162452E-01 0.4794087E-02 0.1725536E+01 -0.1655086E+01 0.1708703E-01 -0.1626793E-01 0.8190988E-03
88 5.056015 3.897330 10.043321 0.2476643E-01 0.8150115E-01 0.6924154E-02 0.1779188E+01 -0.1866469E+01 0.1962543E-01 -0.1887558E-01 0.7498516E-03
90 5.587559 5.385872 9.148866 0.2478963E-01 0.8151739E-01 0.6945076E-02 0.1781611E+01 -0.1872561E+01 0.1963758E-01 -0.1889581E-01 0.7417694E-03
92 4.904217 7.146906 7.848712 0.1911632E-01 0.5835357E-01 0.4438312E-02 0.1613935E+01 -0.3413726E+01 0.1364971E-01 -0.1271104E-01 0.9386776E-03
99 3.968399 7.795744 7.765853 0.1205739E-01 0.4381435E-01 0.1135390E-02 0.9971308E+00 -0.1158262E+01 0.9122752E-02 -0.7291916E-02 0.1830836E-02
102 4.930232 6.951729 9.473881 0.2247954E-01 0.7161496E-01 0.4793685E-02 0.1722880E+01 -0.1655615E+01 0.1707683E-01 -0.1624991E-01 0.8269129E-03
110 6.018544 4.162314 9.065773 0.3342525E-01 0.1178673E+00 0.2150149E-01 0.2027733E+01 -0.2993608E+02 0.2960303E-01 -0.2973923E-01 -0.1362029E-03
111 5.978054 4.050457 9.133220 0.3342685E-01 0.1179519E+00 0.2161100E-01 0.2026442E+01 -0.4306579E+02 0.2961792E-01 -0.2974787E-01 -0.1299544E-03
115 4.085900 4.859212 9.223191 0.2710350E-01 0.8608669E-01 0.1063770E-01 0.1957580E+01 -0.4538226E+01 0.2136951E-01 -0.2121736E-01 0.1521587E-03
125 4.318953 5.777026 7.160130 0.2251385E-01 0.7166084E-01 0.4800686E-02 0.1726160E+01 -0.1655628E+01 0.1709756E-01 -0.1627991E-01 0.8176503E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
41 0.433525 4.716307 10.260429 0.2178101E+00 0.8202366E+00 0.2563450E+01 0.6624260E+01 0.5021708E-02 0.3631003E+00 -0.5211415E+00 -0.1580412E+00
42 2.778446 4.593414 8.004960 0.1139718E+00 0.4493618E+00 0.6655222E+00 0.4108460E+01 0.2134591E-01 0.1518180E+00 -0.1912956E+00 -0.3947756E-01
43 1.428579 7.498421 8.586959 0.2178006E+00 0.8202323E+00 0.2563309E+01 0.6623815E+01 0.5055541E-02 0.3630832E+00 -0.5211082E+00 -0.1580251E+00
45 3.435246 6.534276 8.545672 0.4249136E-01 0.1695246E+00 0.6800461E-01 0.2103204E+01 0.7581441E-02 0.4311014E-01 -0.4383913E-01 -0.7289848E-03
46 1.964518 5.303428 10.323589 0.8473099E-01 0.3402558E+00 0.3497703E+00 0.3310382E+01 0.3224993E-01 0.1036417E+00 -0.1222194E+00 -0.1857771E-01
47 2.128204 6.027954 8.382786 0.8476909E-01 0.3404509E+00 0.3501822E+00 0.3310964E+01 0.3232784E-01 0.1037094E+00 -0.1223060E+00 -0.1859663E-01
49 2.178646 5.618210 9.342377 0.3340752E-01 0.1181410E+00 0.2195493E-01 0.2021248E+01 0.7317832E+02 0.2963984E-01 -0.2974444E-01 -0.1045940E-03
51 2.432806 6.612798 9.536015 0.8478260E-01 0.3405017E+00 0.3502740E+00 0.3311350E+01 0.3236783E-01 0.1037303E+00 -0.1223352E+00 -0.1860487E-01
54 3.600805 3.333858 11.088450 0.3092632E-01 0.1191775E+00 0.2963134E-01 0.1761838E+01 0.1014327E-01 0.2861172E-01 -0.2742908E-01 0.1182646E-02
55 2.595288 3.396444 12.148005 0.1212781E+00 0.4914282E+00 0.7873526E+00 0.4166682E+01 0.2447479E-01 0.1672224E+00 -0.2115878E+00 -0.4436535E-01
56 3.454395 5.891419 10.565203 0.1140545E+00 0.4496817E+00 0.6665707E+00 0.4110509E+01 0.2128387E-01 0.1519645E+00 -0.1915085E+00 -0.3954405E-01
58 3.686037 7.069107 6.419371 0.1211747E+00 0.4909688E+00 0.7859232E+00 0.4164656E+01 0.2464085E-01 0.1670246E+00 -0.2113071E+00 -0.4428243E-01
64 4.487422 2.648218 12.026832 0.1212485E+00 0.4913021E+00 0.7870316E+00 0.4166058E+01 0.2458708E-01 0.1671667E+00 -0.2115079E+00 -0.4434120E-01
65 4.736941 3.183414 9.900242 0.4231782E-01 0.1687075E+00 0.6727821E-01 0.2099024E+01 0.7631355E-02 0.4287297E-01 -0.4356906E-01 -0.6960869E-03
69 4.571808 6.383968 7.358148 0.3096910E-01 0.1193688E+00 0.2974135E-01 0.1763072E+01 0.1010260E-01 0.2866378E-01 -0.2748538E-01 0.1178407E-02
70 5.022084 7.636142 6.647084 0.1323239E+00 0.5339637E+00 0.9502213E+00 0.4434369E+01 0.4387981E-02 0.1876520E+00 -0.2418130E+00 -0.5416103E-01
71 4.954760 7.121111 8.809978 0.3086916E-01 0.1189489E+00 0.2949488E-01 0.1759789E+01 0.9994162E-02 0.2854670E-01 -0.2735616E-01 0.1190537E-02
72 5.303557 7.804460 10.032617 0.9524203E-01 0.3910764E+00 0.4681031E+00 0.3499983E+01 0.5823411E-01 0.1222111E+00 -0.1466531E+00 -0.2444200E-01
74 6.044337 3.689269 10.063127 0.8464708E-01 0.3399607E+00 0.3490368E+00 0.3307788E+01 0.3241641E-01 0.1035150E+00 -0.1220399E+00 -0.1852486E-01
76 7.739736 5.001702 8.187426 0.2178439E+00 0.8201686E+00 0.2563851E+01 0.6626525E+01 0.5025917E-02 0.3631476E+00 -0.5212530E+00 -0.1581054E+00
80 3.320497 3.179049 7.640924 0.1705551E+00 0.6868759E+00 0.1621926E+01 0.5262303E+01 0.3781713E-01 0.2650856E+00 -0.3584521E+00 -0.9336657E-01
83 3.216863 2.596989 9.636447 0.3083164E-01 0.1187815E+00 0.2939894E-01 0.1758702E+01 0.1003839E-01 0.2850112E-01 -0.2730688E-01 0.1194241E-02
84 3.461056 2.627697 13.268863 0.2176047E+00 0.8010819E+00 0.2513887E+01 0.6771996E+01 0.1745551E-02 0.3595521E+00 -0.5188338E+00 -0.1592817E+00
87 3.774502 1.280227 9.330149 0.1212572E+00 0.4914070E+00 0.7872769E+00 0.4165667E+01 0.2475453E-01 0.1671944E+00 -0.2115371E+00 -0.4434266E-01
89 5.625717 5.668226 8.406781 0.4232006E-01 0.1686674E+00 0.6726435E-01 0.2099709E+01 0.7493440E-02 0.4286759E-01 -0.4356833E-01 -0.7007375E-03
91 5.393925 5.124120 10.441524 0.1139787E+00 0.4494723E+00 0.6657323E+00 0.4107866E+01 0.2142113E-01 0.1518442E+00 -0.1913204E+00 -0.3947614E-01
93 5.578263 6.320666 6.299007 0.1213361E+00 0.4917068E+00 0.7882598E+00 0.4167641E+01 0.2438762E-01 0.1673369E+00 -0.2117470E+00 -0.4441016E-01
94 6.594560 5.626178 7.300627 0.1444258E+00 0.5802400E+00 0.1141394E+01 0.4721503E+01 0.1706507E-01 0.2108569E+00 -0.2766537E+00 -0.6579687E-01
95 6.941391 6.293176 8.614167 0.1446283E+00 0.5811145E+00 0.1145029E+01 0.4725420E+01 0.1738766E-01 0.2112695E+00 -0.2772604E+00 -0.6599087E-01
96 2.784328 1.377038 10.411676 0.1323609E+00 0.5341018E+00 0.9507710E+00 0.4435288E+01 0.4421274E-02 0.1877209E+00 -0.2419164E+00 -0.5419548E-01
97 2.868439 1.913205 8.413945 0.9523581E-01 0.3910471E+00 0.4680222E+00 0.3499865E+01 0.5826409E-01 0.1222000E+00 -0.1466382E+00 -0.2443824E-01
98 3.151267 2.081188 11.799528 0.1323242E+00 0.5339651E+00 0.9502298E+00 0.4434375E+01 0.4394723E-02 0.1876526E+00 -0.2418139E+00 -0.5416130E-01
101 4.258931 5.797619 6.076777 0.9516990E-01 0.3908768E+00 0.4673997E+00 0.3497352E+01 0.5818115E-01 0.1221059E+00 -0.1464925E+00 -0.2438667E-01
103 4.851798 6.538515 10.805670 0.1705492E+00 0.6868592E+00 0.1621826E+01 0.5262128E+01 0.3782398E-01 0.2650741E+00 -0.3584333E+00 -0.9335927E-01
104 4.713004 7.089131 5.177821 0.2175980E+00 0.8011131E+00 0.2513870E+01 0.6771384E+01 0.1743148E-02 0.3595457E+00 -0.5188131E+00 -0.1592674E+00
106 5.586878 2.505848 10.890454 0.1445059E+00 0.5806282E+00 0.1142991E+01 0.4722709E+01 0.1726530E-01 0.2110271E+00 -0.2768972E+00 -0.6587006E-01
107 5.739770 3.104671 8.910080 0.8494716E-01 0.3411609E+00 0.3518113E+00 0.3315650E+01 0.3245050E-01 0.1039922E+00 -0.1226943E+00 -0.1870201E-01
108 4.718035 3.826242 7.881549 0.1140639E+00 0.4498023E+00 0.6668168E+00 0.4109966E+01 0.2135963E-01 0.1519951E+00 -0.1915395E+00 -0.3954448E-01
109 6.208356 4.414520 8.123601 0.8459033E-01 0.3397108E+00 0.3484754E+00 0.3306524E+01 0.3233595E-01 0.1034211E+00 -0.1219144E+00 -0.1849334E-01
112 6.512793 4.999181 9.276693 0.8493769E-01 0.3410693E+00 0.3516805E+00 0.3315924E+01 0.3233569E-01 0.1039682E+00 -0.1226691E+00 -0.1870089E-01
113 4.106110 5.080230 8.159423 0.7813712E-01 0.3173985E+00 0.2892448E+00 0.3100540E+01 0.6924865E-02 0.9390420E-01 -0.1084588E+00 -0.1455457E-01
114 3.689394 3.914887 8.860789 0.7802932E-01 0.3170337E+00 0.2884116E+00 0.3096974E+01 0.7100338E-02 0.9374915E-01 -0.1082399E+00 -0.1449073E-01
116 5.992851 4.096806 9.105796 0.3342780E-01 0.1182698E+00 0.2200191E-01 0.2021089E+01 0.7086709E+02 0.2967139E-01 -0.2977531E-01 -0.1039267E-03
117 3.914479 3.919599 12.369920 0.9516151E-01 0.3908359E+00 0.4672911E+00 0.3497204E+01 0.5821369E-01 0.1220907E+00 -0.1464724E+00 -0.2438171E-01
118 3.802077 4.523414 6.831415 0.1706877E+00 0.6872848E+00 0.1624439E+01 0.5265991E+01 0.3781631E-01 0.2653489E+00 -0.3588767E+00 -0.9352773E-01
119 2.546722 4.050029 10.040190 0.4247540E-01 0.1694152E+00 0.6792574E-01 0.2103245E+01 0.7505442E-02 0.4308260E-01 -0.4381140E-01 -0.7288046E-03
120 5.806581 9.191708 9.321107 0.2175987E+00 0.8009977E+00 0.2513520E+01 0.6772396E+01 0.1704674E-02 0.3595277E+00 -0.5188059E+00 -0.1592782E+00
121 6.744100 2.218417 9.858276 0.2178482E+00 0.8201770E+00 0.2563963E+01 0.6626672E+01 0.5052724E-02 0.3631564E+00 -0.5212684E+00 -0.1581121E+00
122 1.882392 2.028383 9.451682 0.1212565E+00 0.4913327E+00 0.7871272E+00 0.4166257E+01 0.2467973E-01 0.1671812E+00 -0.2115293E+00 -0.4434804E-01
123 2.586139 7.211450 7.555124 0.1445555E+00 0.5807815E+00 0.1143757E+01 0.4724164E+01 0.1738758E-01 0.2111180E+00 -0.2770407E+00 -0.6592267E-01
124 4.065818 4.637763 10.287066 0.7821176E-01 0.3177323E+00 0.2899177E+00 0.3102214E+01 0.6906966E-02 0.9402514E-01 -0.1086172E+00 -0.1459205E-01
127 2.365053 0.526034 9.125576 0.2176081E+00 0.8009841E+00 0.2513633E+01 0.6772999E+01 0.1707038E-02 0.3595417E+00 -0.5188374E+00 -0.1592957E+00
128 4.370734 5.194006 11.615246 0.1706903E+00 0.6872839E+00 0.1624455E+01 0.5266134E+01 0.3781177E-01 0.2653527E+00 -0.3588844E+00 -0.9353173E-01
129 5.239538 1.839407 9.576463 0.1445730E+00 0.5809732E+00 0.1144272E+01 0.4723558E+01 0.1737237E-01 0.2111731E+00 -0.2771028E+00 -0.6592975E-01
130 4.397412 8.437452 9.116187 0.1213595E+00 0.4917827E+00 0.7886757E+00 0.4168338E+01 0.2456955E-01 0.1673770E+00 -0.2118083E+00 -0.4443129E-01
131 6.289730 7.689445 8.995158 0.1211346E+00 0.4908793E+00 0.7854576E+00 0.4163120E+01 0.2483368E-01 0.1669628E+00 -0.2112057E+00 -0.4424294E-01
132 1.578764 4.091346 11.146784 0.1444486E+00 0.5803164E+00 0.1141751E+01 0.4722123E+01 0.1716058E-01 0.2108996E+00 -0.2767201E+00 -0.6582053E-01
133 1.659930 4.718561 9.170314 0.8479182E-01 0.3404623E+00 0.3502922E+00 0.3312333E+01 0.3225215E-01 0.1037322E+00 -0.1223489E+00 -0.1861667E-01
134 1.231456 3.424792 9.833159 0.1445079E+00 0.5806624E+00 0.1143030E+01 0.4722536E+01 0.1730139E-01 0.2110354E+00 -0.2769051E+00 -0.6586975E-01
135 2.932862 7.877913 8.869342 0.1444740E+00 0.5805782E+00 0.1142589E+01 0.4721376E+01 0.1730968E-01 0.2109767E+00 -0.2768089E+00 -0.6583215E-01
136 5.388132 8.340580 8.034849 0.1323642E+00 0.5341112E+00 0.9508121E+00 0.4435398E+01 0.4411507E-02 0.1877267E+00 -0.2419256E+00 -0.5419889E-01
137 4.482572 5.803126 9.585759 0.7795154E-01 0.3166844E+00 0.2877103E+00 0.3095240E+01 0.7121479E-02 0.9362298E-01 -0.1080749E+00 -0.1445189E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 4.115963 2.151073 10.587444 0.1189023E-01 0.4009870E-01 0.6573999E-03 0.1064470E+01 -0.7115013E+00 0.8461611E-02 -0.6898546E-02 0.1563064E-02
78 2.367255 2.842393 10.700122 0.1188958E-01 0.4010009E-01 0.6580175E-03 0.1064336E+01 -0.7130358E+00 0.8461679E-02 -0.6898336E-02 0.1563343E-02
85 4.993014 4.499987 9.165356 0.1381324E-01 0.5426250E-01 0.1034414E-02 0.1009886E+01 -0.3204980E+00 0.1132704E-01 -0.9088455E-02 0.2238585E-02
100 4.056183 7.568093 7.858118 0.1189620E-01 0.4013767E-01 0.6600716E-03 0.1064326E+01 -0.7152083E+00 0.8469595E-02 -0.6904771E-02 0.1564824E-02
105 3.179048 5.218328 9.280996 0.1381880E-01 0.5430854E-01 0.1035701E-02 0.1009707E+01 -0.3186351E+00 0.1133625E-01 -0.9095355E-02 0.2240890E-02
126 5.805458 6.875018 7.746873 0.1188987E-01 0.4008792E-01 0.6574324E-03 0.1064702E+01 -0.7127033E+00 0.8459724E-02 -0.6897468E-02 0.1562256E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 72 1 14 2.097875 2.098143 25
2 103 1 18 1.872218 1.872388 23
3 101 2 3 2.098163 2.098435 25
4 118 2 8 1.871926 1.872099 25
5 93 3 5 2.004410 2.004748 25
6 70 3 6 1.969508 1.969795 26
7 104 3 7 1.781919 1.781922 22
8 69 3 30 2.600936 2.600961 28
9 58 3 38 2.004956 2.005296 24
10 76 4 28 1.780776 1.780778 22
11 94 5 28 1.935505 1.935786 24
12 136 6 14 1.969390 1.969676 24
13 114 8 11 2.194600 2.194696 25
14 42 8 12 2.036569 2.036813 24
15 80 8 23 1.872203 1.872378 25
16 113 8 30 2.194074 2.194169 25
17 108 8 31 2.036213 2.036457 24
18 121 9 10 1.780766 1.780768 21
19 65 9 11 2.462110 2.462133 28
20 106 9 13 1.935263 1.935543 25
21 129 9 20 1.935049 1.935330 24
22 107 9 31 2.153716 2.153913 25
23 74 9 37 2.155143 2.155338 25
24 124 11 18 2.193658 2.193753 25
25 119 11 21 2.460410 2.460433 28
26 83 11 22 2.602950 2.602975 28
27 54 11 33 2.601587 2.601612 29
28 47 12 15 2.154564 2.154761 25
29 49 12 19 2.558128 2.562377 29
30 133 12 21 2.154483 2.154680 25
31 64 13 33 2.004696 2.005034 25
32 131 14 16 2.005068 2.005405 25
33 120 14 17 1.781922 1.781925 23
34 71 14 30 2.602378 2.602400 29
35 130 14 32 2.004323 2.004660 24
36 51 15 19 2.154503 2.154754 27
37 43 15 29 1.780843 1.780845 22
38 45 15 30 2.460211 2.460233 28
39 135 15 32 1.935328 1.935609 25
40 123 15 38 1.935140 1.935422 24
41 95 16 28 1.934924 1.935204 25
42 56 18 19 2.036280 2.036525 26
43 137 18 30 2.195035 2.195128 25
44 128 18 34 1.871918 1.872091 25
45 91 18 37 2.036511 2.036756 27
46 46 19 21 2.154768 2.154964 25
47 87 20 22 2.004643 2.004981 25
48 41 21 24 1.780830 1.780833 21
49 134 21 25 1.935252 1.935533 24
50 132 21 35 1.935445 1.935725 25
51 97 22 23 2.097900 2.098171 25
52 122 22 25 2.004679 2.005019 24
53 96 22 26 1.969394 1.969681 25
54 127 22 27 1.781907 1.781912 23
55 98 26 33 1.969502 1.969789 24
56 89 28 30 2.462138 2.462161 28
57 109 28 31 2.155426 2.155623 25
58 112 28 37 2.153774 2.153968 25
59 116 31 37 2.557588 2.561887 29
60 117 33 34 2.098198 2.098474 27
61 55 33 35 2.004613 2.004953 25
62 84 33 36 1.781910 1.781915 23

Timing

Factor
Cpu 17540.30
System 853.94
Elapsed 18866.93


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