GENERAL INFO

Title: /Ta Ta10O28-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115935
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O28Ta10
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: -4
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 0.33
System 0.03
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.04
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -288.8181 eV
Kinetic Energy 307.9651 eV
Coulomb (Steric+OrbInt) Energy -46.0422 eV
XC Energy -312.7604 eV
Solvation -20.7210 eV
Total Bonding Energy -360.3766 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000042920
Orthogonalized Fragments: 0.00032748334557
SCF: 0.00025938942240

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
-78.60798001 -92.98580074 -177.25460689 215.04597026

Quadrupole moment

XX YY ZZ XY XZ YZ
558.59881125 -445.81411210 -762.38832734 331.46163927 -882.06181700 -890.06045053

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.148792 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.011 40.466 171.313 260.790
Internal Energy (kcal.mol-1): 0.889 0.889 100.278 102.055
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 163.184 169.146
G (kJ.mol-1 // kcal.mol-1) -34666.9 // -8285.6

QTAIM

Geometry in the CP search

Atom x y z
O 5.130915 7.312466 10.890952
O 3.951426 4.854713 6.072718
O 8.590190 4.772373 8.095763
O 6.442342 5.889489 6.430445
O 5.358162 8.346085 7.127788
O 4.757080 7.331809 4.389187
O 7.503645 1.768963 9.890885
O 3.702253 3.765599 9.869475
O 1.894466 5.009059 8.178593
O 5.361190 2.395904 11.777955
O 7.068714 7.115987 8.953815
O 6.157477 9.907919 9.538549
O 2.425731 6.135764 10.383562
O 4.706047 1.092626 9.300477
O 3.052018 2.369704 7.559656
O -0.411128 4.909260 10.357216
O 1.113397 2.567887 9.496955
O 2.822626 1.336278 11.322210
O 2.021345 -0.224544 8.911644
O 0.676890 7.913592 8.556780
O 4.480642 5.916088 8.582558
O 5.754534 3.546589 8.066914
O 3.474762 8.588475 9.149797
O 4.231449 4.827577 12.377735
O 1.738644 3.793114 12.020583
O 3.424979 2.350272 14.059739
O 6.284603 4.673672 10.272184
O 2.821247 7.284586 6.672962
Ta 4.679627 6.830320 6.083332
Ta 3.864498 4.032369 7.737742
Ta 5.873963 2.450746 9.929742
Ta 5.486629 8.335689 9.085049
Ta 2.306098 7.230658 8.520386
Ta 4.316662 5.650618 10.712708
Ta 1.252569 4.321707 10.262980
Ta 2.694183 1.346951 9.364992
Ta 6.927210 5.362157 8.188985
Ta 3.502781 2.852121 12.365753
H 1.245953 4.816275 7.466939
H 6.928676 4.867183 10.987456

Total CPs

Type CP Number
3,-3 40
3,+1 31
3,-1 64
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 5.130915 7.312466 10.890952 0.3189953E+03
2 3.951426 4.854713 6.072718 0.3189954E+03
3 8.590190 4.772373 8.095763 0.3192177E+03
4 6.442342 5.889489 6.430445 0.3189171E+03
5 5.358162 8.346085 7.127788 0.3188939E+03
6 4.757080 7.331809 4.389187 0.3191971E+03
7 7.503645 1.768963 9.890885 0.3192172E+03
8 3.702253 3.765599 9.869475 0.3188250E+03
9 1.894466 5.009059 8.178593 0.3185124E+03
10 5.361190 2.395904 11.777955 0.3188974E+03
11 7.068714 7.115987 8.953815 0.3188974E+03
12 6.157477 9.907919 9.538549 0.3191971E+03
13 2.425731 6.135764 10.383562 0.3188028E+03
14 4.706047 1.092626 9.300477 0.3189169E+03
15 3.052018 2.369704 7.559656 0.3189953E+03
16 -0.411128 4.909260 10.357216 0.3192177E+03
17 1.113397 2.567887 9.496955 0.3188967E+03
18 2.822626 1.336278 11.322210 0.3188940E+03
19 2.021345 -0.224544 8.911644 0.3191970E+03
20 0.676890 7.913592 8.556780 0.3192174E+03
21 4.480642 5.916088 8.582558 0.3188250E+03
22 5.754534 3.546589 8.066914 0.3188033E+03
23 3.474762 8.588475 9.149797 0.3189167E+03
24 4.231449 4.827577 12.377735 0.3189952E+03
25 1.738644 3.793114 12.020583 0.3189174E+03
26 3.424979 2.350272 14.059739 0.3191970E+03
27 6.284603 4.673672 10.272184 0.3185132E+03
28 2.821247 7.284586 6.672962 0.3188969E+03
29 4.679627 6.830320 6.083332 0.3882646E+07
30 3.864498 4.032369 7.737742 0.3882646E+07
31 5.873963 2.450746 9.929742 0.3882646E+07
32 5.486629 8.335689 9.085049 0.3882646E+07
33 2.306098 7.230658 8.520386 0.3882646E+07
34 4.316662 5.650618 10.712708 0.3882646E+07
35 1.252569 4.321707 10.262980 0.3882646E+07
36 2.694183 1.346951 9.364992 0.3882646E+07
37 6.927210 5.362157 8.188985 0.3882646E+07
38 3.502781 2.852121 12.365753 0.3882646E+07
39 1.245953 4.816275 7.466939 0.4592468E+00
40 6.928676 4.867183 10.987456 0.4594243E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
41 2.115337 2.697281 10.824393 0.1204675E-01 0.4355015E-01 0.1198805E-02 0.1001706E+01 -0.1218456E+01 0.9076042E-02 -0.7264548E-02 0.1811494E-02
42 2.544731 2.967651 9.684590 0.1945184E-01 0.6155923E-01 0.4502662E-02 0.1574906E+01 -0.2486551E+01 0.1429945E-01 -0.1320910E-01 0.1090353E-02
43 3.969595 7.821539 7.757190 0.1204739E-01 0.4356481E-01 0.1200178E-02 0.1001457E+01 -0.1218877E+01 0.9078645E-02 -0.7266089E-02 0.1812556E-02
45 3.260396 2.720025 9.028239 0.2153471E-01 0.7109294E-01 0.4604126E-02 0.1615666E+01 -0.1619928E+01 0.1663476E-01 -0.1549628E-01 0.1138476E-02
47 4.211440 1.861019 10.692840 0.1205495E-01 0.4352963E-01 0.1197371E-02 0.1003315E+01 -0.1218269E+01 0.9074685E-02 -0.7266964E-02 0.1807721E-02
49 3.050569 5.809520 8.366365 0.1909484E-01 0.6625862E-01 0.4425223E-02 0.1418723E+01 -0.1822761E+01 0.1495988E-01 -0.1335510E-01 0.1604776E-02
50 2.511660 4.323557 9.256982 0.1908077E-01 0.6616633E-01 0.4408766E-02 0.1418957E+01 -0.1820442E+01 0.1493969E-01 -0.1333779E-01 0.1601896E-02
52 3.293552 6.305794 9.228688 0.2385384E-01 0.7636869E-01 0.5649166E-02 0.1783590E+01 -0.1700485E+01 0.1840355E-01 -0.1771493E-01 0.6886239E-03
53 5.458842 4.953615 8.278460 0.2390354E-01 0.7665288E-01 0.5697761E-02 0.1783153E+01 -0.1702506E+01 0.1847064E-01 -0.1777806E-01 0.6925822E-03
55 4.208181 7.295668 8.859048 0.1908893E-01 0.5897955E-01 0.3971544E-02 0.1592994E+01 -0.2276474E+01 0.1374468E-01 -0.1274447E-01 0.1000209E-02
57 5.294277 6.035713 7.408527 0.1908532E-01 0.5893004E-01 0.3958693E-02 0.1593831E+01 -0.2267153E+01 0.1373519E-01 -0.1273788E-01 0.9973156E-03
59 5.670185 5.358957 9.194088 0.1918381E-01 0.6663506E-01 0.4470023E-02 0.1421680E+01 -0.1819084E+01 0.1505308E-01 -0.1344740E-01 0.1605681E-02
62 4.380287 5.813668 7.177062 0.2153278E-01 0.7107743E-01 0.4602802E-02 0.1615778E+01 -0.1620168E+01 0.1663146E-01 -0.1549357E-01 0.1137895E-02
65 4.908385 7.099922 7.872606 0.1757925E-01 0.5325593E-01 0.3651689E-02 0.1537844E+01 -0.3369762E+01 0.1228846E-01 -0.1126294E-01 0.1025522E-02
67 4.921902 6.962624 9.422460 0.2155274E-01 0.7118437E-01 0.4614527E-02 0.1615844E+01 -0.1619433E+01 0.1665668E-01 -0.1551727E-01 0.1139412E-02
71 6.065655 6.985618 7.626596 0.1205354E-01 0.4353650E-01 0.1198360E-02 0.1002961E+01 -0.1218712E+01 0.9075474E-02 -0.7266824E-02 0.1808650E-02
72 2.884077 3.648841 11.040558 0.1909310E-01 0.5892072E-01 0.3973548E-02 0.1595166E+01 -0.2287303E+01 0.1373630E-01 -0.1274242E-01 0.9938792E-03
73 5.131423 3.870677 10.084322 0.1917184E-01 0.6658421E-01 0.4464893E-02 0.1421286E+01 -0.1820114E+01 0.1504050E-01 -0.1343495E-01 0.1605551E-02
75 6.194197 4.306934 9.053612 0.2848648E-01 0.1100014E+00 0.1623846E-01 0.1664483E+01 -0.3537500E+01 0.2596255E-01 -0.2442474E-01 0.1537804E-02
76 6.034097 3.864547 9.318177 0.2848812E-01 0.1100145E+00 0.1624538E-01 0.1664446E+01 -0.3541845E+01 0.2596547E-01 -0.2442731E-01 0.1538160E-02
83 3.972124 2.385537 9.592101 0.1909581E-01 0.5897678E-01 0.3962575E-02 0.1594027E+01 -0.2264482E+01 0.1374657E-01 -0.1274895E-01 0.9976242E-03
88 3.272679 2.580006 10.574538 0.1761364E-01 0.5335852E-01 0.3666832E-02 0.1539895E+01 -0.3369565E+01 0.1231669E-01 -0.1129375E-01 0.1022939E-02
93 3.861929 6.603045 7.507570 0.1945772E-01 0.6159097E-01 0.4502716E-02 0.1574887E+01 -0.2480295E+01 0.1430678E-01 -0.1321581E-01 0.1090964E-02
94 2.722194 4.727540 10.172825 0.2383587E-01 0.7637953E-01 0.5654666E-02 0.1781098E+01 -0.1701908E+01 0.1839823E-01 -0.1770158E-01 0.6966500E-03
100 4.322302 3.077520 10.942367 0.1951532E-01 0.6173454E-01 0.4528322E-02 0.1578984E+01 -0.2483304E+01 0.1435067E-01 -0.1326770E-01 0.1082968E-02
101 5.636712 6.716355 8.766644 0.1947047E-01 0.6159677E-01 0.4496112E-02 0.1576459E+01 -0.2467077E+01 0.1431216E-01 -0.1322513E-01 0.1087031E-02
106 4.090791 4.839747 9.223805 0.3137481E-01 0.1073520E+00 0.1702256E-01 0.2003418E+01 -0.6471880E+01 0.2685329E-01 -0.2686858E-01 -0.1528756E-04
109 1.985316 5.375735 9.397269 0.2852391E-01 0.1100924E+00 0.1626920E-01 0.1666751E+01 -0.3536742E+01 0.2599443E-01 -0.2446576E-01 0.1528676E-02
112 2.145334 5.817242 9.133115 0.2853011E-01 0.1101715E+00 0.1630960E-01 0.1666158E+01 -0.3558723E+01 0.2601038E-01 -0.2447789E-01 0.1532495E-02
115 3.802966 3.870197 11.274086 0.2160000E-01 0.7133081E-01 0.4636812E-02 0.1618424E+01 -0.1620298E+01 0.1669861E-01 -0.1556452E-01 0.1134090E-02
128 4.887752 3.376604 9.221343 0.2390010E-01 0.7655491E-01 0.5683504E-02 0.1785006E+01 -0.1702489E+01 0.1845294E-01 -0.1776716E-01 0.6857863E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 2.767981 1.354878 10.403392 0.1348105E+00 0.5444111E+00 0.9910725E+00 0.4486341E+01 0.9433121E-02 0.1925024E+00 -0.2489021E+00 -0.5639965E-01
46 2.886276 1.893151 8.422895 0.9332129E-01 0.3833567E+00 0.4496842E+00 0.3451263E+01 0.7039019E-01 0.1190205E+00 -0.1422018E+00 -0.2318130E-01
51 3.317045 5.901679 10.529704 0.1311244E+00 0.5115990E+00 0.9036442E+00 0.4558505E+01 0.1101381E-01 0.1824384E+00 -0.2369771E+00 -0.5453869E-01
56 5.340777 5.150551 10.497433 0.6782628E-01 0.2776222E+00 0.2255517E+00 0.2799985E+01 0.5486479E-01 0.7865945E-01 -0.8791335E-01 -0.9253896E-02
58 5.663878 5.643903 8.385764 0.3616379E-01 0.1374175E+00 0.4376369E-01 0.1983174E+01 0.4752843E-01 0.3425805E-01 -0.3416171E-01 0.9633987E-04
60 4.407048 5.785052 9.597317 0.8663744E-01 0.3497828E+00 0.3646523E+00 0.3341879E+01 0.1616494E-01 0.1070026E+00 -0.1265596E+00 -0.1955692E-01
61 2.087511 5.589892 9.265312 0.2881210E-01 0.1175408E+00 0.2220570E-01 0.1587509E+01 0.5029292E+01 0.2736501E-01 -0.2534482E-01 0.2020189E-02
63 4.579696 6.356709 7.367662 0.2691731E-01 0.1011169E+00 0.2040878E-01 0.1647563E+01 0.2614207E-01 0.2379434E-01 -0.2230945E-01 0.1484889E-02
64 4.753613 6.539261 10.794949 0.1764331E+00 0.7113046E+00 0.1738601E+01 0.5376807E+01 0.4890278E-01 0.2779069E+00 -0.3779877E+00 -0.1000808E+00
66 4.966096 7.092043 8.829089 0.2694427E-01 0.1012460E+00 0.2046775E-01 0.1648209E+01 0.2662974E-01 0.2382745E-01 -0.2234339E-01 0.1484060E-02
68 4.863688 3.780929 7.920775 0.1313684E+00 0.5122796E+00 0.9070169E+00 0.4566577E+01 0.1104658E-01 0.1828534E+00 -0.2376370E+00 -0.5478354E-01
74 6.097916 3.594589 10.121567 0.5977360E-01 0.2543725E+00 0.1762742E+00 0.2475476E+01 0.5131119E-01 0.6863263E-01 -0.7367213E-01 -0.5039500E-02
77 6.305851 4.420240 8.131235 0.8147517E-01 0.3349164E+00 0.3298019E+00 0.3150544E+01 0.4543107E-01 0.9978478E-01 -0.1158404E+00 -0.1605567E-01
78 6.092117 4.093012 9.185368 0.2877371E-01 0.1174395E+00 0.2216254E-01 0.1585352E+01 0.5012654E+01 0.2733087E-01 -0.2530186E-01 0.2029004E-02
79 6.988462 6.296207 8.597953 0.1506114E+00 0.6020395E+00 0.1242287E+01 0.4879977E+01 0.2045642E-01 0.2227540E+00 -0.2949982E+00 -0.7224415E-01
80 6.611547 5.014328 9.272741 0.5979187E-01 0.2544204E+00 0.1763723E+00 0.2476271E+01 0.5135344E-01 0.6865397E-01 -0.7370285E-01 -0.5048878E-02
81 1.192563 3.387695 9.853389 0.1504962E+00 0.6015000E+00 0.1240118E+01 0.4878133E+01 0.2031986E-01 0.2225082E+00 -0.2946414E+00 -0.7213320E-01
82 2.331364 0.499725 9.121201 0.2257524E+00 0.8175328E+00 0.2683419E+01 0.7054972E+01 0.7830837E-03 0.3765751E+00 -0.5487670E+00 -0.1721919E+00
84 3.215870 2.590045 9.621971 0.2692976E-01 0.1011656E+00 0.2043195E-01 0.1648040E+01 0.2654364E-01 0.2380781E-01 -0.2232422E-01 0.1483596E-02
86 2.575585 3.351622 12.167708 0.1133304E+00 0.4645593E+00 0.6876665E+00 0.3936856E+01 0.4193234E-01 0.1536308E+00 -0.1911219E+00 -0.3749101E-01
87 3.143902 2.055341 11.799524 0.1346316E+00 0.5437435E+00 0.9881875E+00 0.4481917E+01 0.9444750E-02 0.1921661E+00 -0.2483964E+00 -0.5623026E-01
89 3.460728 2.581030 13.278723 0.2258025E+00 0.8178816E+00 0.2685333E+01 0.7054571E+01 0.8198369E-03 0.3767221E+00 -0.5489738E+00 -0.1722517E+00
90 4.181038 5.019289 8.182389 0.8631174E-01 0.3484196E+00 0.3614646E+00 0.3333959E+01 0.1603524E-01 0.1064706E+00 -0.1258364E+00 -0.1936574E-01
91 3.603008 3.325163 11.082749 0.2708140E-01 0.1018395E+00 0.2075692E-01 0.1652528E+01 0.2625050E-01 0.2398544E-01 -0.2251101E-01 0.1474430E-02
92 3.699567 7.064732 6.410150 0.1214211E+00 0.4957911E+00 0.7982861E+00 0.4138135E+01 0.2823688E-01 0.1681173E+00 -0.2122868E+00 -0.4416951E-01
95 4.721494 7.101219 5.170273 0.2257888E+00 0.8176193E+00 0.2684316E+01 0.7056119E+01 0.8378431E-03 0.3766540E+00 -0.5489032E+00 -0.1722492E+00
96 5.037665 7.627067 6.650029 0.1346706E+00 0.5439349E+00 0.9889131E+00 0.4482506E+01 0.9540609E-02 0.1922471E+00 -0.2485105E+00 -0.5626341E-01
97 4.000957 4.663053 10.268879 0.8631421E-01 0.3483580E+00 0.3614203E+00 0.3334709E+01 0.1604690E-01 0.1064627E+00 -0.1258359E+00 -0.1937318E-01
98 3.758792 1.228320 9.335739 0.1133571E+00 0.4645494E+00 0.6879243E+00 0.3938484E+01 0.4223427E-01 0.1536591E+00 -0.1911808E+00 -0.3752172E-01
99 5.589736 2.429711 10.910794 0.1505403E+00 0.6015393E+00 0.1240602E+01 0.4880196E+01 0.2038981E-01 0.2225744E+00 -0.2947641E+00 -0.7218963E-01
102 6.313865 7.677944 9.011755 0.1214154E+00 0.4956424E+00 0.7978992E+00 0.4139054E+01 0.2833160E-01 0.1680858E+00 -0.2122611E+00 -0.4417524E-01
103 5.606140 6.330900 6.282386 0.1136031E+00 0.4656872E+00 0.6913907E+00 0.3943080E+01 0.4194044E-01 0.1541246E+00 -0.1918274E+00 -0.3770281E-01
104 7.823794 5.045335 8.138129 0.2264168E+00 0.8365034E+00 0.2739939E+01 0.6928831E+01 0.5896138E-02 0.3809168E+00 -0.5527078E+00 -0.1717910E+00
105 3.428561 6.555606 8.559695 0.3597560E-01 0.1365425E+00 0.4313847E-01 0.1978603E+01 0.4829350E-01 0.3401390E-01 -0.3389216E-01 0.1217351E-03
107 2.591614 7.251219 7.539758 0.1505803E+00 0.6017885E+00 0.1241558E+01 0.4880336E+01 0.2040547E-01 0.2226702E+00 -0.2948932E+00 -0.7222304E-01
108 6.656468 5.645473 7.255472 0.1583531E+00 0.6323518E+00 0.1382435E+01 0.5050863E+01 0.2779695E-01 0.2384720E+00 -0.3188561E+00 -0.8038410E-01
110 1.874186 5.262908 10.319945 0.8168701E-01 0.3358226E+00 0.3317583E+00 0.3155670E+01 0.4554764E-01 0.1001265E+00 -0.1162973E+00 -0.1617084E-01
111 2.081539 6.087419 8.328994 0.5996517E-01 0.2551368E+00 0.1775053E+00 0.2481257E+01 0.5127249E-01 0.6890031E-01 -0.7401642E-01 -0.5116102E-02
113 2.517328 4.039059 10.066335 0.3590947E-01 0.1362274E+00 0.4292828E-01 0.1977108E+01 0.4820899E-01 0.3392691E-01 -0.3379697E-01 0.1299409E-03
114 2.839305 4.532167 7.952943 0.6750824E-01 0.2764141E+00 0.2232515E+00 0.2790279E+01 0.5503575E-01 0.7820537E-01 -0.8730721E-01 -0.9101841E-02
117 5.848376 9.183318 9.328925 0.2257887E+00 0.8176567E+00 0.2684377E+01 0.7055792E+01 0.7883006E-03 0.3766601E+00 -0.5489060E+00 -0.1722459E+00
118 5.241315 1.735098 9.594546 0.1584739E+00 0.6328214E+00 0.1384644E+01 0.5053531E+01 0.2807637E-01 0.2387195E+00 -0.3192337E+00 -0.8051415E-01
119 4.752783 3.125919 9.891568 0.3615259E-01 0.1373249E+00 0.4369892E-01 0.1983488E+01 0.4790594E-01 0.3423674E-01 -0.3414226E-01 0.9448044E-04
120 1.523935 4.037720 11.196008 0.1584531E+00 0.6325733E+00 0.1383935E+01 0.5054407E+01 0.2794671E-01 0.2386490E+00 -0.3191547E+00 -0.8050569E-01
121 3.884658 3.889896 12.360393 0.9332050E-01 0.3832959E+00 0.4495892E+00 0.3451762E+01 0.7014565E-01 0.1190096E+00 -0.1421952E+00 -0.2318560E-01
122 3.913547 4.483371 6.853727 0.1764722E+00 0.7115182E+00 0.1739609E+01 0.5377178E+01 0.4886932E-01 0.2780014E+00 -0.3781232E+00 -0.1001218E+00
123 0.355588 4.637311 10.314399 0.2264308E+00 0.8362832E+00 0.2739692E+01 0.6931368E+01 0.5858616E-02 0.3809050E+00 -0.5527391E+00 -0.1718342E+00
124 3.428497 3.143277 7.655599 0.1764509E+00 0.7114140E+00 0.1739106E+01 0.5376883E+01 0.4883187E-01 0.2779519E+00 -0.3780503E+00 -0.1000984E+00
125 4.297993 5.792470 6.089400 0.9331451E-01 0.3833346E+00 0.4496290E+00 0.3451043E+01 0.7036330E-01 0.1190101E+00 -0.1421866E+00 -0.2317646E-01
126 1.867626 2.005357 9.438664 0.1214707E+00 0.4959349E+00 0.7988649E+00 0.4139754E+01 0.2814305E-01 0.1681995E+00 -0.2124153E+00 -0.4421577E-01
127 5.295631 7.789238 10.027406 0.9324815E-01 0.3829597E+00 0.4487526E+00 0.3450329E+01 0.7036346E-01 0.1188823E+00 -0.1420247E+00 -0.2314239E-01
129 5.802936 3.030021 8.962398 0.8152779E-01 0.3351382E+00 0.3302492E+00 0.3151849E+01 0.4557299E-01 0.9986907E-01 -0.1159536E+00 -0.1608452E-01
130 4.482867 2.616676 12.039879 0.1214548E+00 0.4958842E+00 0.7986563E+00 0.4139271E+01 0.2803169E-01 0.1681723E+00 -0.2123736E+00 -0.4420127E-01
131 4.422012 8.453506 9.114448 0.1134060E+00 0.4647579E+00 0.6886007E+00 0.3939546E+01 0.4205745E-01 0.1537486E+00 -0.1913077E+00 -0.3755914E-01
132 6.751850 2.082286 9.909423 0.2263859E+00 0.8364605E+00 0.2739312E+01 0.6927611E+01 0.5923575E-02 0.3808548E+00 -0.5525944E+00 -0.1717397E+00
133 3.774931 3.897272 8.853839 0.8632115E-01 0.3483464E+00 0.3613685E+00 0.3335266E+01 0.1609179E-01 0.1064672E+00 -0.1258479E+00 -0.1938063E-01
134 2.939141 7.946111 8.855663 0.1583562E+00 0.6324052E+00 0.1382482E+01 0.5050596E+01 0.2796984E-01 0.2384852E+00 -0.3188690E+00 -0.8038386E-01
135 2.377197 6.651857 9.487916 0.8156489E-01 0.3352886E+00 0.3305589E+00 0.3152825E+01 0.4582685E-01 0.9992751E-01 -0.1160329E+00 -0.1610537E-01
136 1.428466 7.599756 8.539371 0.2264175E+00 0.8363335E+00 0.2739539E+01 0.6930272E+01 0.5894952E-02 0.3808897E+00 -0.5526960E+00 -0.1718063E+00
137 1.567959 4.669144 9.178795 0.5974286E-01 0.2540508E+00 0.1758721E+00 0.2476487E+01 0.5113070E-01 0.6855651E-01 -0.7360034E-01 -0.5043826E-02
138 4.268561 5.199247 11.596704 0.1763828E+00 0.7110947E+00 0.1737645E+01 0.5375836E+01 0.4885943E-01 0.2777961E+00 -0.3778186E+00 -0.1000225E+00
139 5.412849 8.327600 8.046628 0.1347857E+00 0.5444051E+00 0.9908011E+00 0.4485018E+01 0.9447819E-02 0.1924703E+00 -0.2488393E+00 -0.5636902E-01
140 6.784458 4.824459 10.828310 0.3317813E+00 -0.1757233E+01 0.6440015E+01 -0.6235486E+01 0.2684490E-03 0.1636780E+00 -0.7666643E+00 -0.6029863E+00
141 1.391163 4.858850 7.625279 0.3316145E+00 -0.1755801E+01 0.6431804E+01 -0.6235343E+01 0.2049060E-03 0.1635340E+00 -0.7660183E+00 -0.6024842E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 2.427394 2.866941 10.662080 0.1153033E-01 0.3738060E-01 0.5241267E-03 0.1084851E+01 -0.4757126E+00 0.7919783E-02 -0.6494414E-02 0.1425368E-02
54 4.097989 7.480552 7.900515 0.1152690E-01 0.3737577E-01 0.5237446E-03 0.1084452E+01 -0.4736401E+00 0.7918138E-02 -0.6492334E-02 0.1425804E-02
69 5.143682 4.497156 9.287945 0.1205842E-01 0.5071371E-01 0.9681777E-03 0.8615989E+00 -0.4648597E+00 0.1027291E-01 -0.7867383E-02 0.2405523E-02
70 3.037122 5.184103 9.162288 0.1203043E-01 0.5052602E-01 0.9615239E-03 0.8614571E+00 -0.4670431E+00 0.1023459E-01 -0.7837667E-02 0.2396918E-02
85 4.083964 2.199603 10.550301 0.1154472E-01 0.3740960E-01 0.5258129E-03 0.1086265E+01 -0.4781263E+00 0.7928130E-02 -0.6503861E-02 0.1424269E-02
116 5.753382 6.816152 7.788636 0.1153728E-01 0.3737879E-01 0.5244634E-03 0.1085993E+01 -0.4750501E+00 0.7921178E-02 -0.6497659E-02 0.1423519E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 127 1 14 2.105897 2.106174 25
2 64 1 18 1.859171 1.859416 24
3 125 2 3 2.105567 2.105847 25
4 122 2 8 1.859062 1.859304 22
5 103 3 5 2.028008 2.028364 24
6 96 3 6 1.961846 1.962146 23
7 95 3 7 1.768508 1.768512 22
8 63 3 30 2.668622 2.668658 29
9 92 3 38 2.001898 2.002298 25
10 104 4 28 1.766929 1.766950 26
11 108 5 28 1.898852 1.899080 23
12 139 6 14 1.961500 1.961798 23
13 133 8 11 2.154477 2.154629 25
14 114 8 12 2.242609 2.242949 29
15 124 8 23 1.859111 1.859353 22
16 90 8 30 2.154471 2.154685 28
17 68 8 31 1.979034 1.979223 27
18 132 9 10 1.766975 1.766997 25
19 119 9 11 2.539448 2.539560 29
20 99 9 13 1.918811 1.919110 25
21 118 9 20 1.898550 1.898787 25
22 129 9 31 2.164547 2.164845 25
23 74 9 37 2.286327 2.286918 27
24 97 11 18 2.154493 2.154642 25
25 113 11 21 2.542648 2.542757 29
26 84 11 22 2.668439 2.668473 29
27 91 11 33 2.665640 2.665673 29
28 111 12 15 2.285119 2.285707 27
29 61 12 19 2.532508 2.539213 29
30 137 12 21 2.286734 2.287314 27
31 141 12 39 0.981930 0.981951 18
32 130 13 33 2.001830 2.002228 25
33 102 14 16 2.001971 2.002367 25
34 117 14 17 1.768504 1.768511 25
35 66 14 30 2.668141 2.668175 29
36 131 14 32 2.028720 2.029076 25
37 135 15 19 2.164378 2.164673 25
38 136 15 29 1.766931 1.766950 22
39 105 15 30 2.541771 2.541883 29
40 134 15 32 1.898842 1.899078 25
41 107 15 38 1.918662 1.918935 23
42 79 16 28 1.918569 1.918869 27
43 51 18 19 1.979728 1.979917 24
44 60 18 30 2.152882 2.153093 27
45 138 18 34 1.859294 1.859540 23
46 56 18 37 2.240821 2.241135 25
47 110 19 21 2.163712 2.164064 27
48 98 20 22 2.028901 2.029257 24
49 123 21 24 1.766914 1.766936 22
50 81 21 25 1.918867 1.919140 23
51 120 21 35 1.898643 1.898877 25
52 46 22 23 2.105541 2.105821 25
53 126 22 25 2.001745 2.002144 24
54 44 22 26 1.961457 1.961774 25
55 82 22 27 1.768568 1.768574 22
56 87 26 33 1.961982 1.962282 23
57 58 28 30 2.539179 2.539287 29
58 77 28 31 2.164799 2.165153 26
59 80 28 37 2.286191 2.286788 27
60 78 31 37 2.532687 2.539369 29
61 121 33 34 2.105594 2.105872 25
62 86 33 35 2.028987 2.029345 26
63 89 33 36 1.768473 1.768479 23
64 140 37 40 0.981780 0.981797 16

Timing

Factor
Cpu 19727.58
System 925.08
Elapsed 21574.96


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