GENERAL INFO

Title: /AsTaW As01Ta03W06O34-0H-iso-25212
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114945
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34Ta3W6
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: -12
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 1.01
System 0.05
Elapsed 2.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 0.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 2.33

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -292.2376 eV
Kinetic Energy 351.9122 eV
Coulomb (Steric+OrbInt) Energy 97.0899 eV
XC Energy -383.0933 eV
Solvation -178.0917 eV
Total Bonding Energy -404.4206 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052728
Orthogonalized Fragments: 0.00039002563397
SCF: 0.00027581886795

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
-0.39107866 -20.42044563 -28.38407372 34.96860282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.56752306 3.02063016 -0.58824326 -85.97863676 16.90087781 162.54615981

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.872401 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.019 41.081 212.058 302.159
Internal Energy (kcal.mol-1): 0.889 0.889 98.896 100.674
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.836 191.798
G (kJ.mol-1 // kcal.mol-1) -38973.9 // -9315

QTAIM

Geometry in the CP search

Atom x y z
W 0.089304 -3.628775 -0.019018
W -2.205589 -0.004833 2.917018
W 3.087438 -1.890488 -0.041285
W 1.107129 1.922255 2.903676
W -3.200832 -1.725561 -0.031791
W 1.093283 -1.903239 2.930951
O 4.733404 -2.577957 0.147618
O 1.407877 2.448459 4.585701
O -4.659199 2.886652 0.197868
O 0.812150 -1.411005 0.350857
O -0.002614 0.018599 -1.999774
O 0.820857 1.402349 0.355434
O -1.619779 -0.016475 0.355866
O -2.903947 -1.806535 -1.784207
O 3.363508 -0.073760 0.303033
O -3.173950 1.750954 -1.940657
O 1.493871 -0.033820 3.095634
O 3.165646 1.706914 -1.909233
O -0.746123 -1.338605 3.119407
O -0.007927 3.705866 -1.966678
O -1.647080 -2.893520 0.369013
O -1.694808 2.948080 0.218602
O -0.056525 -3.432371 -1.782025
O -0.749801 1.251066 3.090962
O 2.954339 -1.768930 -1.812965
O 2.754072 -2.129022 2.061456
O 4.862486 2.531926 0.214886
O 2.781363 2.067111 2.142452
O -4.179850 -0.102336 -0.056383
O 0.429620 -3.456418 2.079921
O 2.129021 3.658173 -0.081451
O -3.169710 -1.394612 2.087722
O -4.520242 -2.921131 0.168256
O -3.222528 1.306782 2.108777
O 2.040351 -3.615391 -0.048072
O 0.428164 3.443015 2.129446
O -0.214038 -5.383600 0.170318
O 1.451551 -2.503987 4.571845
O -0.192853 5.519626 0.213457
O -2.867151 -0.031359 4.574948
Ta 0.106871 3.730201 -0.141478
Ta -3.216494 1.772937 -0.113445
Ta 3.134506 1.956452 -0.100219
As 0.003727 0.016310 -0.348048

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,-1 58
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.089304 -3.628775 -0.019018 0.4361415E+07
2 -2.205589 -0.004833 2.917018 0.4361415E+07
3 3.087438 -1.890488 -0.041285 0.4361415E+07
4 1.107129 1.922255 2.903676 0.4361415E+07
5 -3.200832 -1.725561 -0.031791 0.4361415E+07
6 1.093283 -1.903239 2.930951 0.4361415E+07
7 4.733404 -2.577957 0.147618 0.3190901E+03
8 1.407877 2.448459 4.585701 0.3190940E+03
9 -4.659199 2.886652 0.197868 0.3189669E+03
10 0.812150 -1.411005 0.350857 0.3190216E+03
11 -0.002614 0.018599 -1.999774 0.3191603E+03
12 0.820857 1.402349 0.355434 0.3190346E+03
13 -1.619779 -0.016475 0.355866 0.3190215E+03
14 -2.903947 -1.806535 -1.784207 0.3191695E+03
15 3.363508 -0.073760 0.303033 0.3188402E+03
16 -3.173950 1.750954 -1.940657 0.3190176E+03
17 1.493871 -0.033820 3.095634 0.3188623E+03
18 3.165646 1.706914 -1.909233 0.3190240E+03
19 -0.746123 -1.338605 3.119407 0.3188622E+03
20 -0.007927 3.705866 -1.966678 0.3190081E+03
21 -1.647080 -2.893520 0.369013 0.3188180E+03
22 -1.694808 2.948080 0.218602 0.3187637E+03
23 -0.056525 -3.432371 -1.782025 0.3191705E+03
24 -0.749801 1.251066 3.090962 0.3188492E+03
25 2.954339 -1.768930 -1.812965 0.3191619E+03
26 2.754072 -2.129022 2.061456 0.3189398E+03
27 4.862486 2.531926 0.214886 0.3189698E+03
28 2.781363 2.067111 2.142452 0.3189932E+03
29 -4.179850 -0.102336 -0.056383 0.3188825E+03
30 0.429620 -3.456418 2.079921 0.3189381E+03
31 2.129021 3.658173 -0.081451 0.3187967E+03
32 -3.169710 -1.394612 2.087722 0.3189405E+03
33 -4.520242 -2.921131 0.168256 0.3190964E+03
34 -3.222528 1.306782 2.108777 0.3189956E+03
35 2.040351 -3.615391 -0.048072 0.3188781E+03
36 0.428164 3.443015 2.129446 0.3190130E+03
37 -0.214038 -5.383600 0.170318 0.3191001E+03
38 1.451551 -2.503987 4.571845 0.3191069E+03
39 -0.192853 5.519626 0.213457 0.3189627E+03
40 -2.867151 -0.031359 4.574948 0.3191026E+03
41 0.106871 3.730201 -0.141478 0.3882647E+07
42 -3.216494 1.772937 -0.113445 0.3882647E+07
43 3.134506 1.956452 -0.100219 0.3882647E+07
44 0.003727 0.016310 -0.348048 0.4276108E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 1.778024 0.003063 0.160008 0.8605508E-02 0.3400300E-01 0.9104534E-03 0.7323581E+00 -0.1429820E+01 0.6704765E-02 -0.4908781E-02 0.1795984E-02
46 -0.867182 -1.524670 0.200176 0.8834168E-02 0.3602410E-01 0.9814448E-03 0.7221534E+00 -0.1387878E+01 0.7087971E-02 -0.5169918E-02 0.1918053E-02
47 -2.507125 0.808599 0.991517 0.1991966E-01 0.7176505E-01 0.6270607E-02 0.1405518E+01 -0.2526721E+01 0.1616364E-01 -0.1438601E-01 0.1777625E-02
54 -2.865285 0.307223 0.080087 0.2516132E-01 0.9394562E-01 0.9937776E-02 0.1584743E+01 -0.2089274E+01 0.2186092E-01 -0.2023544E-01 0.1625482E-02
55 -3.394180 -0.019655 1.269536 0.1147197E-01 0.5163823E-01 0.1705392E-02 0.7787031E+00 -0.1222801E+01 0.1028182E-01 -0.7654090E-02 0.2627734E-02
57 -0.471053 0.814753 1.462626 0.5717007E-02 0.2175466E-01 0.3593648E-03 0.5789957E+00 -0.1392398E+01 0.4150604E-02 -0.2862543E-02 0.1288061E-02
61 -1.186496 2.096863 1.651962 0.4006196E-02 0.1553866E-01 0.2860781E-03 0.4481465E+00 -0.4416121E+01 0.2879926E-02 -0.1875188E-02 0.1004738E-02
62 -1.321233 -2.044323 1.740757 0.5291253E-02 0.2136473E-01 0.5547734E-03 0.5182189E+00 -0.4491910E+01 0.4022105E-02 -0.2703028E-02 0.1319077E-02
65 -0.895011 1.547797 0.107297 0.8284359E-02 0.3144687E-01 0.8033894E-03 0.7432482E+00 -0.1464414E+01 0.6215014E-02 -0.4568309E-02 0.1646705E-02
66 1.626906 -1.739173 1.335770 0.2241301E-01 0.8388907E-01 0.9942366E-02 0.1463552E+01 -0.5289673E+01 0.1909718E-01 -0.1722209E-01 0.1875089E-02
68 -2.322809 -0.611888 1.303686 0.2216085E-01 0.8355532E-01 0.9817874E-02 0.1441948E+01 -0.5182226E+01 0.1894599E-01 -0.1700315E-01 0.1942841E-02
69 -0.484531 -0.860018 1.477138 0.5475698E-02 0.2070850E-01 0.3165776E-03 0.5660616E+00 -0.1363417E+01 0.3939845E-02 -0.2702566E-02 0.1237280E-02
74 0.671035 -2.294058 1.330797 0.2200103E-01 0.8174067E-01 0.9332956E-02 0.1456285E+01 -0.4761419E+01 0.1858335E-01 -0.1673154E-01 0.1851816E-02
75 0.528292 2.617581 0.955982 0.1870676E-01 0.6672012E-01 0.4998185E-02 0.1361509E+01 -0.2129077E+01 0.1490502E-01 -0.1313002E-01 0.1775007E-02
77 -0.001089 -0.035869 3.093293 0.1296274E-01 0.6494717E-01 0.2812895E-02 0.7589520E+00 -0.1252608E+01 0.1287835E-01 -0.9519914E-02 0.3358440E-02
78 1.709736 2.945099 1.262439 0.1058983E-01 0.4513815E-01 0.1320291E-02 0.7796221E+00 -0.1229672E+01 0.8989304E-02 -0.6694071E-02 0.2295234E-02
80 1.479041 -2.444624 0.108238 0.2926191E-01 0.1173316E+00 0.1953683E-01 0.1631934E+01 -0.5355406E+01 0.2753349E-01 -0.2573408E-01 0.1799406E-02
87 0.967955 -0.007808 1.464657 0.5672707E-02 0.2152376E-01 0.3484930E-03 0.5776689E+00 -0.1382600E+01 0.4105360E-02 -0.2829780E-02 0.1275580E-02
95 1.682152 -2.950243 1.278322 0.1221634E-01 0.5719995E-01 0.2022968E-02 0.7806432E+00 -0.1198596E+01 0.1139386E-01 -0.8487726E-02 0.2906131E-02
97 1.212930 2.621257 0.072233 0.2433908E-01 0.8767126E-01 0.1021418E-01 0.1606680E+01 -0.3283456E+01 0.2048103E-01 -0.1904425E-01 0.1436785E-02
98 2.431652 0.153740 1.695825 0.4605566E-02 0.1828978E-01 0.3712637E-03 0.4803338E+00 -0.2566899E+01 0.3414346E-02 -0.2256248E-02 0.1158098E-02
106 1.959271 1.743329 1.031069 0.1982628E-01 0.7137688E-01 0.6294695E-02 0.1402139E+01 -0.2642208E+01 0.1606616E-01 -0.1428810E-01 0.1778060E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.372320 0.864711 0.102468 0.4130867E-01 0.1669367E+00 0.7030573E-01 0.2037652E+01 0.1571846E-01 0.4199608E-01 -0.4225797E-01 -0.2618928E-03
49 -3.988913 2.368303 0.054521 0.1824357E+00 0.6897919E+00 0.1777092E+01 0.5862437E+01 0.1925379E-01 0.2834595E+00 -0.3944711E+00 -0.1110116E+00
50 -3.712007 0.783376 -0.081115 0.9214163E-01 0.3825764E+00 0.4465477E+00 0.3385750E+01 0.1485833E-01 0.1177339E+00 -0.1398237E+00 -0.2208980E-01
52 -3.209743 1.523706 1.048090 0.6205458E-01 0.2617129E+00 0.1877070E+00 0.2561009E+01 0.1263698E-01 0.7154586E-01 -0.7766350E-01 -0.6117641E-02
53 -3.709705 -0.852026 -0.041090 0.1622264E+00 0.6191765E+00 0.1384547E+01 0.5370335E+01 0.4117063E-01 0.2417455E+00 -0.3286968E+00 -0.8695135E-01
56 -2.362242 -0.858008 0.152570 0.5201632E-01 0.1956705E+00 0.1037344E+00 0.2552626E+01 0.2218626E-01 0.5342315E-01 -0.5792868E-01 -0.4505526E-02
58 -2.742329 0.696122 2.472169 0.1842169E+00 0.7104201E+00 0.1835693E+01 0.5785137E+01 0.3104516E-01 0.2896482E+00 -0.4016915E+00 -0.1120432E+00
60 -3.195207 1.759554 -1.093247 0.1918750E+00 0.7478070E+00 0.2030953E+01 0.5881943E+01 0.2452800E-02 0.3079078E+00 -0.4288638E+00 -0.1209560E+00
63 -2.369057 -2.334918 0.175145 0.1250802E+00 0.5196010E+00 0.8524169E+00 0.4148818E+01 0.2897871E-02 0.1764222E+00 -0.2229442E+00 -0.4652199E-01
64 -2.402777 2.391582 0.058623 0.1353074E+00 0.5699517E+00 0.1042190E+01 0.4311658E+01 0.5233312E-02 0.1973852E+00 -0.2522824E+00 -0.5489724E-01
70 -1.421954 -0.702486 3.014560 0.1250743E+00 0.5218828E+00 0.8506311E+00 0.4130353E+01 0.1251496E-01 0.1767955E+00 -0.2231202E+00 -0.4632477E-01
71 -0.776660 -0.001889 -0.009446 0.1590796E+00 0.3637936E+00 0.8120670E+00 0.8846722E+01 0.4100088E-02 0.1947315E+00 -0.2985145E+00 -0.1037831E+00
72 -1.899103 -0.011505 1.604997 0.2821169E-01 0.1013848E+00 0.2173363E-01 0.1777005E+01 0.6044029E-01 0.2440419E-01 -0.2346218E-01 0.9420121E-03
76 0.117690 -1.589475 3.020762 0.1435863E+00 0.5944616E+00 0.1141055E+01 0.4563987E+01 0.1583974E-01 0.2121234E+00 -0.2756314E+00 -0.6350800E-01
79 -0.052822 4.687941 0.049590 0.1825655E+00 0.6868940E+00 0.1774194E+01 0.5894150E+01 0.1683471E-01 0.2831764E+00 -0.3946292E+00 -0.1114529E+00
81 0.451933 2.521127 0.085163 0.3731082E-01 0.1495603E+00 0.5460262E-01 0.1919500E+01 0.3812992E-01 0.3688842E-01 -0.3638677E-01 0.5016478E-03
82 2.938972 2.010009 1.072214 0.6184013E-01 0.2605191E+00 0.1857186E+00 0.2557944E+01 0.9378372E-02 0.7118623E-01 -0.7724268E-01 -0.6056456E-02
83 0.046254 3.717743 -1.120184 0.1913145E+00 0.7425538E+00 0.2013830E+01 0.5894744E+01 0.2514028E-02 0.3061408E+00 -0.4266432E+00 -0.1205024E+00
84 0.954231 1.643549 1.598996 0.2879139E-01 0.1032219E+00 0.2310907E-01 0.1805562E+01 0.6145462E-01 0.2496921E-01 -0.2413295E-01 0.8362609E-03
85 0.275968 3.569456 1.043042 0.5610394E-01 0.2351736E+00 0.1488306E+00 0.2409240E+01 0.9868174E-02 0.6280351E-01 -0.6681362E-01 -0.4010104E-02
86 0.392216 -0.669991 -0.013478 0.1544704E+00 0.3464039E+00 0.7480966E+00 0.8846523E+01 0.5629544E-02 0.1854202E+00 -0.2842395E+00 -0.9881926E-01
88 0.000648 0.016907 -1.151729 0.2048902E+00 0.5945592E+00 0.1701405E+01 0.8253153E+01 0.2437898E-02 0.3035510E+00 -0.4584623E+00 -0.1549112E+00
89 0.271148 -3.522358 1.082208 0.8936126E-01 0.3594115E+00 0.3856195E+00 0.3424549E+01 0.2461137E-01 0.1111862E+00 -0.1325195E+00 -0.2133330E-01
90 1.292914 -0.903584 3.008487 0.1486452E+00 0.6185398E+00 0.1235635E+01 0.4646903E+01 0.1580698E-01 0.2228522E+00 -0.2910695E+00 -0.6821728E-01
92 0.736478 -2.722547 2.462467 0.1639898E+00 0.6371080E+00 0.1434637E+01 0.5314081E+01 0.3264064E-01 0.2472531E+00 -0.3352293E+00 -0.8797614E-01
93 0.950664 -1.650986 1.608761 0.2742739E-01 0.9852634E-01 0.2003590E-01 0.1744623E+01 0.6071800E-01 0.2358320E-01 -0.2253481E-01 0.1048389E-02
94 0.441451 -2.473481 0.156659 0.5195892E-01 0.1955549E+00 0.1035555E+00 0.2549439E+01 0.2083095E-01 0.5336562E-01 -0.5784251E-01 -0.4476892E-02
96 0.739827 2.730151 2.477609 0.1886568E+00 0.7238643E+00 0.1924879E+01 0.5907586E+01 0.3200897E-01 0.2988228E+00 -0.4166796E+00 -0.1178567E+00
100 1.174332 3.679987 -0.108067 0.1151132E+00 0.4664672E+00 0.7047335E+00 0.4024084E+01 0.1371062E-01 0.1559572E+00 -0.1952976E+00 -0.3934037E-01
101 1.124519 -3.603987 -0.029984 0.1411213E+00 0.5392263E+00 0.1024165E+01 0.4888359E+01 0.4445216E-01 0.1997016E+00 -0.2645965E+00 -0.6489498E-01
102 1.269537 2.206339 3.808856 0.2137205E+00 0.7761420E+00 0.2405999E+01 0.6782905E+01 0.2482768E-02 0.3487110E+00 -0.5033866E+00 -0.1546755E+00
103 1.298187 0.882819 2.996324 0.1200342E+00 0.5010931E+00 0.7793908E+00 0.4016703E+01 0.1284732E-01 0.1673798E+00 -0.2094863E+00 -0.4210651E-01
105 1.942088 1.641561 0.108567 0.4324869E-01 0.1759416E+00 0.7855163E-01 0.2087051E+01 0.1882794E-01 0.4462356E-01 -0.4526172E-01 -0.6381600E-03
107 1.999466 1.992388 2.484920 0.1848938E+00 0.7075434E+00 0.1840804E+01 0.5844277E+01 0.2840326E-01 0.2902189E+00 -0.4035519E+00 -0.1133330E+00
108 1.972442 -2.017167 2.452258 0.1652491E+00 0.6422671E+00 0.1459203E+01 0.5339036E+01 0.3582059E-01 0.2499232E+00 -0.3392795E+00 -0.8935637E-01
109 1.913950 -1.621600 0.145209 0.5247181E-01 0.1968946E+00 0.1058844E+00 0.2573887E+01 0.2296442E-01 0.5393178E-01 -0.5863992E-01 -0.4708132E-02
110 2.519287 -2.791778 -0.039674 0.1192220E+00 0.4607791E+00 0.7122526E+00 0.4318977E+01 0.3404315E-01 0.1597171E+00 -0.2042395E+00 -0.4452234E-01
111 2.592080 2.852229 -0.088571 0.1302732E+00 0.5189753E+00 0.9095881E+00 0.4445204E+01 0.2592392E-01 0.1826189E+00 -0.2354939E+00 -0.5287503E-01
112 3.012576 -1.827098 -0.995347 0.2168625E+00 0.8464522E+00 0.2627262E+01 0.6372621E+01 0.2912862E-02 0.3658303E+00 -0.5200476E+00 -0.1542173E+00
113 2.896690 -2.012790 1.060705 0.8736846E-01 0.3494841E+00 0.3652102E+00 0.3391903E+01 0.2540255E-01 0.1076397E+00 -0.1279084E+00 -0.2026867E-01
114 3.248962 0.885341 0.107370 0.9533088E-01 0.4175552E+00 0.5134555E+00 0.3283134E+01 0.2113692E-02 0.1267129E+00 -0.1490371E+00 -0.2232413E-01
115 3.151322 1.822997 -1.070353 0.1925362E+00 0.7528316E+00 0.2049609E+01 0.5876282E+01 0.6572749E-02 0.3097991E+00 -0.4313902E+00 -0.1215911E+00
116 3.972315 -2.261581 0.062132 0.2104687E+00 0.7836678E+00 0.2375733E+01 0.6548279E+01 0.1548149E-01 0.3444311E+00 -0.4929452E+00 -0.1485141E+00
117 -3.911113 -2.368196 0.077548 0.2115003E+00 0.7889164E+00 0.2405600E+01 0.6557934E+01 0.1601561E-01 0.3470553E+00 -0.4968815E+00 -0.1498262E+00
118 -3.171168 -1.541973 1.079661 0.8672561E-01 0.3475131E+00 0.3594984E+00 0.3369413E+01 0.2252170E-01 0.1067070E+00 -0.1265357E+00 -0.1982870E-01
119 -2.710372 -0.745135 2.460446 0.1671507E+00 0.6455240E+00 0.1490307E+01 0.5414367E+01 0.3335376E-01 0.2532166E+00 -0.3450523E+00 -0.9183565E-01
120 -1.420585 0.653057 2.999754 0.1440926E+00 0.5999629E+00 0.1157973E+01 0.4548744E+01 0.1438600E-01 0.2137054E+00 -0.2774200E+00 -0.6371466E-01
121 -0.830730 -3.224514 0.181016 0.1455658E+00 0.6016746E+00 0.1177501E+01 0.4613359E+01 0.7531579E-02 0.2159350E+00 -0.2814513E+00 -0.6551631E-01
122 -0.845332 3.309714 0.045381 0.1202396E+00 0.5115544E+00 0.8179611E+00 0.3945788E+01 0.6219781E-02 0.1693626E+00 -0.2108366E+00 -0.4147401E-01
123 0.126499 1.552568 2.994024 0.1258188E+00 0.5285977E+00 0.8700329E+00 0.4118419E+01 0.1152604E-01 0.1788074E+00 -0.2254654E+00 -0.4665798E-01
124 1.286540 -2.227299 3.814261 0.2159952E+00 0.7810291E+00 0.2451824E+01 0.6860450E+01 0.7576683E-03 0.3534303E+00 -0.5116034E+00 -0.1581731E+00
125 3.223517 -0.916837 0.138181 0.1687210E+00 0.6888743E+00 0.1597943E+01 0.5153337E+01 0.8596670E-02 0.2627291E+00 -0.3532397E+00 -0.9051055E-01
126 -3.039146 -1.767722 -0.975424 0.2177634E+00 0.8516429E+00 0.2653394E+01 0.6377693E+01 0.3247164E-02 0.3682537E+00 -0.5235967E+00 -0.1553430E+00
127 -2.562608 -0.019012 3.809390 0.2151842E+00 0.7795970E+00 0.2436138E+01 0.6830098E+01 0.1436529E-02 0.3517963E+00 -0.5086934E+00 -0.1568971E+00
128 0.012715 -3.520941 -0.968366 0.2173100E+00 0.8538294E+00 0.2651722E+01 0.6339304E+01 0.3957411E-02 0.3678334E+00 -0.5222095E+00 -0.1543761E+00
129 -0.072837 -4.573063 0.084490 0.2119664E+00 0.7902161E+00 0.2415404E+01 0.6571215E+01 0.1738400E-01 0.3480643E+00 -0.4985747E+00 -0.1505103E+00
130 0.397456 0.682333 -0.007889 0.1641807E+00 0.3818062E+00 0.8821923E+00 0.8884649E+01 0.5320460E-02 0.2049766E+00 -0.3145017E+00 -0.1095251E+00
131 4.058779 2.265226 0.069802 0.1826461E+00 0.6933773E+00 0.1787595E+01 0.5843339E+01 0.1980860E-01 0.2843812E+00 -0.3954180E+00 -0.1110368E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -3.077790 0.003619 1.118472 0.1102271E-01 0.4861307E-01 0.9587646E-03 0.7738812E+00 -0.4921915E+00 0.9669710E-02 -0.7186152E-02 0.2483559E-02
59 -0.935432 1.630233 1.296198 0.3440918E-02 0.1379072E-01 0.8972092E-04 0.3918773E+00 -0.1727091E+00 0.2523632E-02 -0.1599583E-02 0.9240489E-03
67 -0.873568 -1.530817 1.310437 0.3929392E-02 0.1607011E-01 0.1053647E-03 0.4195690E+00 -0.1864679E+00 0.2959289E-02 -0.1901052E-02 0.1058237E-02
73 -0.002760 -0.032895 1.746761 0.3408132E-02 0.1308006E-01 0.6463462E-04 0.4066280E+00 -0.1377586E+00 0.2401624E-02 -0.1533232E-02 0.8683919E-03
91 1.517146 -2.656781 1.128895 0.1166503E-01 0.5348934E-01 0.1100854E-02 0.7729575E+00 -0.5524028E+00 0.1063760E-01 -0.7902860E-02 0.2734737E-02
99 1.556404 2.694772 1.116965 0.1025866E-01 0.4297750E-01 0.7694856E-03 0.7765864E+00 -0.4960728E+00 0.8553573E-02 -0.6362770E-02 0.2190802E-02
104 1.826011 0.007416 1.298387 0.3732049E-02 0.1518140E-01 0.1010378E-03 0.4075807E+00 -0.2789479E+00 0.2788052E-02 -0.1780754E-02 0.1007298E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 94 1 13 2.361741 2.363426 28
2 121 1 24 1.925149 1.925495 23
3 128 1 26 1.779898 1.779939 22
4 89 1 33 2.133323 2.133726 26
5 101 1 39 1.951309 1.951782 25
6 129 1 41 1.790887 1.790905 22
7 116 2 5 1.793739 1.793755 25
8 81 3 15 2.485074 2.487394 29
9 83 3 23 1.828969 1.828977 24
10 122 3 25 1.996851 1.996994 23
11 100 3 34 2.024322 2.024545 25
12 85 3 40 2.311449 2.311682 28
13 79 3 43 1.848744 1.848755 23
14 72 4 16 2.627320 2.628588 29
15 70 4 22 1.987448 1.987907 25
16 120 4 27 1.930507 1.930952 23
17 119 4 35 1.883812 1.884215 24
18 58 4 38 1.846009 1.846289 23
19 127 4 44 1.785245 1.785257 23
20 109 5 13 2.358096 2.359617 27
21 125 5 18 1.869565 1.869798 22
22 112 5 28 1.780826 1.780884 25
23 113 5 29 2.142324 2.142747 27
24 110 5 39 2.017853 2.018302 25
25 102 6 8 1.787889 1.787908 25
26 84 6 15 2.616447 2.617817 29
27 103 6 20 2.003159 2.003606 27
28 123 6 27 1.983371 1.983816 23
29 107 6 31 1.844859 1.845131 24
30 96 6 40 1.836610 1.836868 24
31 49 7 9 1.848966 1.848974 24
32 48 7 16 2.443716 2.445770 27
33 60 7 19 1.827840 1.827852 25
34 64 7 25 1.951088 1.951250 26
35 50 7 32 2.109019 2.109266 26
36 52 7 38 2.270597 2.270865 27
37 56 10 16 2.360293 2.362199 27
38 126 10 17 1.779231 1.779265 22
39 63 10 24 1.984670 1.985019 24
40 53 10 32 1.895769 1.896120 25
41 118 10 35 2.145421 2.145838 27
42 117 10 37 1.791717 1.791737 25
43 93 11 13 2.641631 2.642879 29
44 90 11 20 1.918937 1.919450 27
45 76 11 22 1.933324 1.933816 27
46 108 11 29 1.888179 1.888603 25
47 92 11 33 1.891313 1.891738 26
48 124 11 42 1.783756 1.783759 21
49 105 12 15 2.422317 2.424800 28
50 114 12 18 2.082502 2.082668 26
51 115 12 21 1.826410 1.826415 23
52 131 12 30 1.848344 1.848356 23
53 82 12 31 2.273000 2.273238 27
54 111 12 34 1.976665 1.976875 25
55 86 13 36 1.783043 1.783061 24
56 88 14 36 1.651740 1.651744 23
57 130 15 36 1.756044 1.756065 22
58 71 16 36 1.769842 1.769868 24

Timing

Factor
Cpu 137588.80
System 314.72
Elapsed 138698.63


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