GENERAL INFO

Title: /AsMoW As01Mo04W07O39-2H-iso-20533
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115847
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo4O39W7
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: -5
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 0.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 1.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.08

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.24

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -365.8689 eV
Kinetic Energy 410.4724 eV
Coulomb (Steric+OrbInt) Energy -88.2713 eV
XC Energy -375.6812 eV
Solvation -29.4079 eV
Total Bonding Energy -448.7569 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073083
Orthogonalized Fragments: 0.00041671985495
SCF: 0.00027085399244

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
1.84304671 -2.72580212 -1.54759037 3.63618679

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.23456545 -2.74925561 -0.41517384 8.91377374 11.29360731 2.32079171

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.150859 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.166 41.344 225.942 316.453
Internal Energy (kcal.mol-1): 0.889 0.889 132.423 134.200
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.733 223.695
G (kJ.mol-1 // kcal.mol-1) -43129.2 // -10308.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.088598 -2.534504 2.545845
W 0.089347 2.489814 -2.512747
W -0.115577 2.549165 2.557497
W 2.547428 2.563587 -0.064660
W -2.630138 -2.518211 -0.095348
W -2.550655 0.142335 2.590785
W 2.627520 0.115426 -2.535888
As -0.089303 -0.072537 -0.045278
Mo 2.452214 -2.635495 0.000402
Mo -2.598246 2.508160 0.074223
Mo -2.524593 -0.282443 -2.719296
Mo 2.582676 -0.151392 2.547176
O 0.924980 -1.033881 0.933880
O -1.076498 -1.037407 -1.024205
O 0.943740 0.929707 -0.973853
O -0.994877 0.953690 0.986807
O -3.012961 -1.105414 1.174760
O 3.047305 -1.138242 -1.129189
O -3.028894 1.181829 -1.065759
O 3.028655 1.196537 1.173979
O 1.339966 -1.195004 -3.113280
O 1.134149 1.151806 2.955632
O -1.159673 1.113915 -2.971368
O -1.163296 -1.127406 3.040793
O -1.127162 3.026373 -1.133916
O -1.197585 -2.965918 1.202562
O 1.151658 3.046295 1.152044
O 1.206958 -3.102655 -1.191471
O 3.395353 -1.482740 1.550474
O -3.475187 -1.573364 -1.527534
O 3.428609 1.531030 -1.459993
O -3.430281 1.544171 1.608655
O 1.471899 -1.493069 3.439151
O 1.540018 1.469571 -3.394879
O -1.503358 1.517056 3.472660
O -1.846193 -1.462858 -3.800297
O -1.636120 -3.688649 -1.278525
O -1.489102 3.399091 1.552321
O 1.505346 -3.418021 1.551561
O 1.518876 3.374428 -1.515992
O -0.226378 -3.735740 3.760809
O 3.899139 -0.106889 -3.697877
O -0.209542 3.677639 -3.743628
O 0.233106 3.740060 3.774376
O 3.735356 -3.785604 -0.203145
O 3.735947 3.790692 0.236455
O -3.773436 3.750994 -0.207520
O -3.902317 -3.628624 0.304354
O -3.879179 0.342667 -3.615146
O -3.748035 -0.200024 3.800635
O 3.744817 0.199655 3.777023
H 1.112588 -1.922993 -2.467920
H -0.670761 -3.461706 -1.315647

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 80
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.088598 -2.534504 2.545845 0.4361414E+07
2 0.089347 2.489814 -2.512747 0.4361414E+07
3 -0.115577 2.549165 2.557497 0.4361414E+07
4 2.547428 2.563587 -0.064660 0.4361414E+07
5 -2.630138 -2.518211 -0.095348 0.4361414E+07
6 -2.550655 0.142335 2.590785 0.4361414E+07
7 2.627520 0.115426 -2.535888 0.4361415E+07
8 -0.089303 -0.072537 -0.045278 0.4276084E+05
9 2.452214 -2.635495 0.000402 0.1240648E+06
10 -2.598246 2.508160 0.074223 0.1240648E+06
11 -2.524593 -0.282443 -2.719296 0.1240647E+06
12 2.582676 -0.151392 2.547176 0.1240649E+06
13 0.924980 -1.033881 0.933880 0.3190299E+03
14 -1.076498 -1.037407 -1.024205 0.3190827E+03
15 0.943740 0.929707 -0.973853 0.3190109E+03
16 -0.994877 0.953690 0.986807 0.3190127E+03
17 -3.012961 -1.105414 1.174760 0.3188671E+03
18 3.047305 -1.138242 -1.129189 0.3189128E+03
19 -3.028894 1.181829 -1.065759 0.3191981E+03
20 3.028655 1.196537 1.173979 0.3189256E+03
21 1.339966 -1.195004 -3.113280 0.3187262E+03
22 1.134149 1.151806 2.955632 0.3189392E+03
23 -1.159673 1.113915 -2.971368 0.3188942E+03
24 -1.163296 -1.127406 3.040793 0.3188723E+03
25 -1.127162 3.026373 -1.133916 0.3189237E+03
26 -1.197585 -2.965918 1.202562 0.3188725E+03
27 1.151658 3.046295 1.152044 0.3188702E+03
28 1.206958 -3.102655 -1.191471 0.3192988E+03
29 3.395353 -1.482740 1.550474 0.3191627E+03
30 -3.475187 -1.573364 -1.527534 0.3189881E+03
31 3.428609 1.531030 -1.459993 0.3189579E+03
32 -3.430281 1.544171 1.608655 0.3190121E+03
33 1.471899 -1.493069 3.439151 0.3190129E+03
34 1.540018 1.469571 -3.394879 0.3189581E+03
35 -1.503358 1.517056 3.472660 0.3189535E+03
36 -1.846193 -1.462858 -3.800297 0.3194564E+03
37 -1.636120 -3.688649 -1.278525 0.3187339E+03
38 -1.489102 3.399091 1.552321 0.3190297E+03
39 1.505346 -3.418021 1.551561 0.3190085E+03
40 1.518876 3.374428 -1.515992 0.3189570E+03
41 -0.226378 -3.735740 3.760809 0.3193344E+03
42 3.899139 -0.106889 -3.697877 0.3193230E+03
43 -0.209542 3.677639 -3.743628 0.3193378E+03
44 0.233106 3.740060 3.774376 0.3193225E+03
45 3.735356 -3.785604 -0.203145 0.3194370E+03
46 3.735947 3.790692 0.236455 0.3193369E+03
47 -3.773436 3.750994 -0.207520 0.3194398E+03
48 -3.902317 -3.628624 0.304354 0.3193429E+03
49 -3.879179 0.342667 -3.615146 0.3194229E+03
50 -3.748035 -0.200024 3.800635 0.3193351E+03
51 3.744817 0.199655 3.777023 0.3194606E+03
52 1.112588 -1.922993 -2.467920 0.4382231E+00
53 -0.670761 -3.461706 -1.315647 0.4465300E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.596254 0.482316 -1.647379 0.9437410E-02 0.3655206E-01 0.1152259E-02 0.7945527E+00 -0.1544398E+01 0.7302116E-02 -0.5466216E-02 0.1835899E-02
55 -1.692023 -0.544209 0.541690 0.9805534E-02 0.3738229E-01 0.1203363E-02 0.8280679E+00 -0.1542381E+01 0.7520177E-02 -0.5694781E-02 0.1825396E-02
56 -0.153452 0.149152 2.908230 0.5719596E-02 0.2342628E-01 0.6595752E-03 0.5380865E+00 -0.4862694E+01 0.4429604E-02 -0.3002637E-02 0.1426966E-02
63 -0.572318 1.644539 -0.517184 0.8683611E-02 0.3360010E-01 0.8921855E-03 0.7523846E+00 -0.1433415E+01 0.6653358E-02 -0.4906691E-02 0.1746667E-02
65 -2.921185 -0.262423 -0.284037 0.5472335E-02 0.2268026E-01 0.4336853E-03 0.5163209E+00 -0.1432512E+01 0.4267972E-02 -0.2865879E-02 0.1402093E-02
66 -0.559582 -0.563332 1.663854 0.8889077E-02 0.3461365E-01 0.9423926E-03 0.7593818E+00 -0.1428808E+01 0.6864149E-02 -0.5074886E-02 0.1789264E-02
67 -2.911136 0.218211 0.238453 0.5917841E-02 0.2479023E-01 0.6923594E-03 0.5381931E+00 -0.2955850E+01 0.4687618E-02 -0.3177680E-02 0.1509939E-02
71 -2.243564 -1.125896 -1.448822 0.2976450E-01 0.1216655E+00 0.1930901E-01 0.1619111E+01 -0.3079012E+01 0.2848550E-01 -0.2655462E-01 0.1930877E-02
73 2.156565 1.256710 -1.151681 0.2635204E-01 0.1057923E+00 0.1617256E-01 0.1520020E+01 -0.7090568E+01 0.2433233E-01 -0.2221657E-01 0.2115759E-02
77 0.518118 0.454810 1.645934 0.8370928E-02 0.3305716E-01 0.8664856E-03 0.7193997E+00 -0.1439106E+01 0.6500415E-02 -0.4736540E-02 0.1763875E-02
78 -1.774164 -1.703909 1.782607 0.1253658E-01 0.6323397E-01 0.2655260E-02 0.7372726E+00 -0.1246063E+01 0.1248152E-01 -0.9154553E-02 0.3326970E-02
81 -1.420452 2.152373 1.059367 0.2705876E-01 0.1067717E+00 0.1454362E-01 0.1573996E+01 -0.2879569E+01 0.2479770E-01 -0.2290248E-01 0.1895215E-02
86 -2.194196 1.377408 1.108152 0.2707252E-01 0.1067725E+00 0.1485639E-01 0.1575319E+01 -0.3139689E+01 0.2480377E-01 -0.2291443E-01 0.1889345E-02
89 -1.180191 1.271000 2.199913 0.2752900E-01 0.1088756E+00 0.1657306E-01 0.1588547E+01 -0.4677763E+01 0.2535235E-01 -0.2348580E-01 0.1866549E-02
90 -1.716335 0.493619 -0.547098 0.9178208E-02 0.3475357E-01 0.1083094E-02 0.7977685E+00 -0.1603635E+01 0.6947482E-02 -0.5206573E-02 0.1740910E-02
92 -1.763727 1.719339 -1.710092 0.1128120E-01 0.5502953E-01 0.2071326E-02 0.7105746E+00 -0.1290114E+01 0.1080086E-01 -0.7844343E-02 0.2956520E-02
93 2.001874 1.958221 -1.969636 0.1247627E-01 0.5924702E-01 0.1873223E-02 0.7805872E+00 -0.1063242E+01 0.1180148E-01 -0.8791207E-02 0.3010274E-02
98 -0.208197 2.962736 0.224550 0.5583389E-02 0.2331475E-01 0.5543877E-03 0.5193723E+00 -0.1960176E+01 0.4390336E-02 -0.2951983E-02 0.1438353E-02
100 1.752324 1.773008 1.737583 0.1233313E-01 0.6179842E-01 0.2555038E-02 0.7341044E+00 -0.1260604E+01 0.1219001E-01 -0.8930409E-02 0.3259598E-02
103 -0.238573 -2.385099 -1.128639 0.7213051E-02 0.2842221E-01 0.7657895E-03 0.6528604E+00 -0.1696200E+01 0.5510190E-02 -0.3914829E-02 0.1595362E-02
104 0.000806 -2.960084 -0.000925 0.4520827E-02 0.1792554E-01 0.3686258E-03 0.4751575E+00 -0.3117816E+01 0.3342483E-02 -0.2203582E-02 0.1138901E-02
106 -0.634144 -1.661145 0.517734 0.9696366E-02 0.3685551E-01 0.1151099E-02 0.8243767E+00 -0.1519988E+01 0.7408537E-02 -0.5603195E-02 0.1805342E-02
107 0.498602 1.676216 0.519862 0.7708734E-02 0.3034799E-01 0.6959214E-03 0.6830541E+00 -0.1388287E+01 0.5921719E-02 -0.4256442E-02 0.1665277E-02
109 -0.376854 -1.117761 -2.750964 0.3499822E-02 0.1406128E-01 0.1450719E-03 0.3953649E+00 -0.1320233E+01 0.2575186E-02 -0.1635052E-02 0.9401346E-03
110 -0.312069 -0.567937 -3.037732 0.3270386E-02 0.1289691E-01 0.1315160E-03 0.3849987E+00 -0.1311031E+01 0.2356371E-02 -0.1488516E-02 0.8678550E-03
112 1.656852 -0.561494 -0.535870 0.8358748E-02 0.3292014E-01 0.8371124E-03 0.7206431E+00 -0.1410014E+01 0.6475176E-02 -0.4720317E-02 0.1754858E-02
116 0.470465 -0.754735 -1.762531 0.6039710E-02 0.2358119E-01 0.5243910E-03 0.5853390E+00 -0.1699749E+01 0.4505324E-02 -0.3115349E-02 0.1389975E-02
119 0.180719 -0.181988 2.924476 0.5610894E-02 0.2333177E-01 0.5735303E-03 0.5232617E+00 -0.2138966E+01 0.4397320E-02 -0.2961699E-02 0.1435622E-02
121 1.860609 -1.803704 -1.743108 0.1347602E-01 0.6337127E-01 0.2981215E-02 0.8298321E+00 -0.1368220E+01 0.1275303E-01 -0.9663233E-02 0.3089793E-02
126 0.172567 2.946943 -0.149796 0.5725663E-02 0.2363887E-01 0.6567047E-03 0.5341904E+00 -0.3460550E+01 0.4465964E-02 -0.3022211E-02 0.1443754E-02
128 1.670553 0.482637 0.553379 0.7270527E-02 0.2842470E-01 0.6194027E-03 0.6614959E+00 -0.1401866E+01 0.5520900E-02 -0.3935626E-02 0.1585274E-02
130 0.408120 -1.787265 -0.695010 0.7178389E-02 0.2748664E-01 0.7239229E-03 0.6696839E+00 -0.1734403E+01 0.5348080E-02 -0.3824500E-02 0.1523580E-02
132 0.320563 -1.636024 -1.656805 0.6060318E-02 0.2372094E-01 0.5619700E-03 0.5852035E+00 -0.1844205E+01 0.4531889E-02 -0.3133543E-02 0.1398346E-02
140 1.373312 -1.067469 2.141458 0.2561532E-01 0.1005049E+00 0.1267629E-01 0.1526133E+01 -0.2774043E+01 0.2314181E-01 -0.2115739E-01 0.1984416E-02
142 1.353706 2.122912 -1.068746 0.2781433E-01 0.1093091E+00 0.1627008E-01 0.1609673E+01 -0.3876806E+01 0.2554952E-01 -0.2377176E-01 0.1777761E-02
143 1.334492 1.081592 -2.154449 0.2885611E-01 0.1165884E+00 0.1941253E-01 0.1604553E+01 -0.5707234E+01 0.2722608E-01 -0.2530505E-01 0.1921020E-02
147 1.359410 -2.210579 1.025516 0.2877671E-01 0.1157345E+00 0.1750502E-01 0.1608986E+01 -0.3155386E+01 0.2704805E-01 -0.2516247E-01 0.1885574E-02
158 2.147804 -1.441238 1.029250 0.2484749E-01 0.9706500E-01 0.1206070E-01 0.1502063E+01 -0.2923784E+01 0.2225240E-01 -0.2023856E-01 0.2013845E-02
165 2.966705 -0.165608 0.212422 0.5116036E-02 0.2111661E-01 0.4719418E-03 0.4956918E+00 -0.2150904E+01 0.3955573E-02 -0.2631995E-02 0.1323578E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -0.074561 0.070461 2.911793 0.5724367E-02 0.2305594E-01 0.7208854E-03 0.5474899E+00 0.4454829E+01 0.4368610E-02 -0.2973236E-02 0.1395374E-02
58 -3.249344 0.051838 -3.196446 0.2257772E+00 0.8290080E+00 0.2726333E+01 0.6958589E+01 0.1979140E-01 0.3785316E+00 -0.5498112E+00 -0.1712796E+00
59 -0.266656 -1.284955 -3.402197 0.4456028E-02 0.1721899E-01 0.5298996E-03 0.4828941E+00 0.1543198E+00 0.3216289E-02 -0.2127829E-02 0.1088460E-02
60 -3.317957 -3.118850 0.119537 0.2449774E+00 0.9125106E+00 0.3286687E+01 0.7243003E+01 0.2836662E-02 0.4274733E+00 -0.6268190E+00 -0.1993457E+00
61 -3.005687 -0.957909 -2.077790 0.1181422E+00 0.4455057E+00 0.6833802E+00 0.4399822E+01 0.3431523E-01 0.1559237E+00 -0.2004710E+00 -0.4454727E-01
62 -2.002714 2.956263 0.849488 0.1036651E+00 0.4090080E+00 0.5252712E+00 0.3854215E+01 0.1915374E-01 0.1338515E+00 -0.1654511E+00 -0.3159953E-01
64 -3.060754 -2.005242 -0.861812 0.1546086E+00 0.6023530E+00 0.1271647E+01 0.5095085E+01 0.6582273E-01 0.2282688E+00 -0.3059494E+00 -0.7768058E-01
68 -2.926078 0.101956 0.114890 0.5939185E-02 0.2400985E-01 0.8118646E-03 0.5590301E+00 0.2002478E+01 0.4560901E-02 -0.3119340E-02 0.1441561E-02
69 -3.198125 -0.042044 3.244950 0.2445516E+00 0.8998268E+00 0.3241515E+01 0.7323835E+01 0.1613378E-02 0.4245621E+00 -0.6241675E+00 -0.1996054E+00
70 -3.001981 0.888116 2.054960 0.1499824E+00 0.5927246E+00 0.1199961E+01 0.4922219E+01 0.5611552E-01 0.2203508E+00 -0.2925204E+00 -0.7216962E-01
72 -2.773667 0.479456 -1.849465 0.5946592E-01 0.2492774E+00 0.1650056E+00 0.2504439E+01 0.8708150E-02 0.6755874E-01 -0.7279812E-01 -0.5239383E-02
74 -2.812771 1.797490 -0.532560 0.1897093E+00 0.7647568E+00 0.2004152E+01 0.5643788E+01 0.2788036E-01 0.3072980E+00 -0.4234069E+00 -0.1161088E+00
75 -2.816381 -1.765241 0.582955 0.1402437E+00 0.5931807E+00 0.1108250E+01 0.4397762E+01 0.1062791E-01 0.2075579E+00 -0.2668207E+00 -0.5926276E-01
76 -1.768790 -0.639815 -1.830361 0.4860811E-01 0.2002770E+00 0.1017165E+00 0.2227563E+01 0.1980057E-01 0.5196823E-01 -0.5386722E-01 -0.1898982E-02
79 -2.160567 -0.913707 -3.295389 0.2264017E+00 0.8529026E+00 0.2791175E+01 0.6794850E+01 0.1732712E-01 0.3836232E+00 -0.5540207E+00 -0.1703975E+00
82 -2.780042 -0.522038 1.835118 0.1390281E+00 0.5816587E+00 0.1078635E+01 0.4420272E+01 0.8343965E-02 0.2040718E+00 -0.2627290E+00 -0.5865718E-01
83 -1.808883 -0.534730 2.812938 0.1421043E+00 0.5993387E+00 0.1135616E+01 0.4449242E+01 0.1184670E-01 0.2109983E+00 -0.2721618E+00 -0.6116358E-01
84 -2.076452 -3.123234 -0.715285 0.1476344E+00 0.5511009E+00 0.1123889E+01 0.5156576E+01 0.1190343E+00 0.2102582E+00 -0.2827412E+00 -0.7248300E-01
87 -1.982180 0.873493 3.042042 0.1439000E+00 0.5659577E+00 0.1093750E+01 0.4811313E+01 0.4127070E-01 0.2077846E+00 -0.2740798E+00 -0.6629518E-01
88 -1.738082 0.536552 1.750764 0.4915287E-01 0.1980195E+00 0.9712029E-01 0.2295197E+01 0.1278819E-01 0.5194050E-01 -0.5437612E-01 -0.2435618E-02
91 -1.764130 1.699718 0.522762 0.4312570E-01 0.1784699E+00 0.7558597E-01 0.2047741E+01 0.1805360E-01 0.4497249E-01 -0.4532751E-01 -0.3550161E-03
95 -1.814379 -1.736342 -0.544881 0.5387410E-01 0.2149954E+00 0.1201011E+00 0.2463112E+01 0.2251396E-01 0.5789747E-01 -0.6204609E-01 -0.4148622E-02
97 -1.818754 2.765245 -0.560403 0.1216020E+00 0.5014744E+00 0.7843708E+00 0.4101400E+01 0.6188818E-02 0.1692769E+00 -0.2131851E+00 -0.4390826E-01
102 -1.803742 0.451596 -2.835032 0.1219375E+00 0.5052602E+00 0.7981678E+00 0.4089406E+01 0.1263160E-01 0.1703023E+00 -0.2142895E+00 -0.4398723E-01
105 -1.866608 -2.739336 0.591986 0.1255102E+00 0.5203407E+00 0.8546769E+00 0.4166680E+01 0.2297389E-01 0.1770607E+00 -0.2240362E+00 -0.4697549E-01
108 -0.848244 2.986041 2.009660 0.1593268E+00 0.6231775E+00 0.1355680E+01 0.5177848E+01 0.4749165E-01 0.2383095E+00 -0.3208247E+00 -0.8251514E-01
113 -0.887242 -3.510463 -1.306083 0.3236631E+00 -0.1687259E+01 0.5878623E+01 -0.6231414E+01 0.2472358E-02 0.1568739E+00 -0.7355627E+00 -0.5786888E+00
114 -0.525841 0.420011 0.452138 0.1794550E+00 0.4751995E+00 0.1217064E+01 0.8279352E+01 0.4242580E-02 0.2431309E+00 -0.3674620E+00 -0.1243310E+00
117 -0.546042 1.715137 1.735195 0.4554195E-01 0.1836533E+00 0.8100919E-01 0.2179218E+01 0.3412705E-01 0.4728473E-01 -0.4865614E-01 -0.1371412E-02
118 -0.576169 1.751976 -2.742558 0.1483898E+00 0.6348800E+00 0.1262317E+01 0.4514349E+01 0.1402499E-01 0.2252329E+00 -0.2917458E+00 -0.6651291E-01
120 -0.599493 -2.746421 1.826752 0.1511470E+00 0.6384075E+00 0.1300024E+01 0.4629289E+01 0.1951102E-01 0.2295418E+00 -0.2994817E+00 -0.6993991E-01
122 -0.576093 -1.781851 2.793738 0.1376456E+00 0.5742236E+00 0.1051453E+01 0.4403550E+01 0.1017430E-01 0.2010632E+00 -0.2585705E+00 -0.5750730E-01
123 0.111703 -2.032516 -1.074241 0.8006839E-02 0.3071035E-01 0.1568856E-02 0.7190573E+00 0.4253803E+00 0.6038496E-02 -0.4399404E-02 0.1639092E-02
124 -0.561884 2.757383 -1.774289 0.1495743E+00 0.6190363E+00 0.1243445E+01 0.4691646E+01 0.1281068E-01 0.2241852E+00 -0.2936113E+00 -0.6942611E-01
125 0.060221 2.954713 -0.038318 0.5741181E-02 0.2307243E-01 0.7503324E-03 0.5497796E+00 0.2791565E+01 0.4373936E-02 -0.2979765E-02 0.1394171E-02
127 0.505399 1.672147 -1.707266 0.5239094E-01 0.2109583E+00 0.1131020E+00 0.2396129E+01 0.1200467E-01 0.5622152E-01 -0.5970347E-01 -0.3481949E-02
131 0.223854 -1.186794 -1.935073 0.6669557E-02 0.2643958E-01 0.1092256E-02 0.6159144E+00 0.4323055E+00 0.5085117E-02 -0.3560341E-02 0.1524776E-02
133 -0.071151 3.132044 -3.178469 0.2444574E+00 0.9029421E+00 0.3248573E+01 0.7293880E+01 0.1745273E-02 0.4249049E+00 -0.6240744E+00 -0.1991694E+00
134 0.072282 3.193073 3.215642 0.2435221E+00 0.8904184E+00 0.3197388E+01 0.7349362E+01 0.7533701E-02 0.4210700E+00 -0.6195354E+00 -0.1984654E+00
136 0.396945 -0.536828 0.426529 0.1828338E+00 0.4899866E+00 0.1285293E+01 0.8283037E+01 0.2185307E-02 0.2507718E+00 -0.3790470E+00 -0.1282752E+00
137 0.406248 0.409812 -0.493451 0.1799801E+00 0.4777456E+00 0.1232651E+01 0.8275430E+01 0.1404219E-02 0.2443555E+00 -0.3692747E+00 -0.1249191E+00
138 0.824449 -1.969443 3.002510 0.1410007E+00 0.5567409E+00 0.1050451E+01 0.4727832E+01 0.4202928E-01 0.2024642E+00 -0.2657432E+00 -0.6327898E-01
139 0.494745 -1.747718 1.702069 0.5171571E-01 0.2087650E+00 0.1099512E+00 0.2369516E+01 0.1361109E-01 0.5540551E-01 -0.5861976E-01 -0.3214249E-02
144 1.784688 -2.877457 -0.632572 0.2005084E+00 0.7698602E+00 0.2174094E+01 0.6148310E+01 0.9443762E-02 0.3255325E+00 -0.4586000E+00 -0.1330674E+00
145 0.841024 -2.986936 2.004701 0.1432594E+00 0.5612791E+00 0.1078621E+01 0.4815480E+01 0.5133291E-01 0.2061644E+00 -0.2720090E+00 -0.6584459E-01
146 1.169484 -2.308430 -2.025585 0.4047963E-01 0.1182522E+00 0.6820487E-01 0.2780982E+01 0.1371482E-01 0.3341109E-01 -0.3725912E-01 -0.3848034E-02
148 1.800182 2.804022 0.585528 0.1494599E+00 0.6314059E+00 0.1271747E+01 0.4593874E+01 0.1306124E-01 0.2260926E+00 -0.2943338E+00 -0.6824114E-01
149 0.848988 2.941946 -1.971270 0.1389410E+00 0.5480401E+00 0.1015520E+01 0.4686531E+01 0.3803190E-01 0.1983570E+00 -0.2597039E+00 -0.6134694E-01
150 1.656291 -1.800886 0.457759 0.4412459E-01 0.1810313E+00 0.7945454E-01 0.2097300E+01 0.1778984E-01 0.4599175E-01 -0.4672569E-01 -0.7339336E-03
151 1.983082 -0.856557 2.998822 0.1301194E+00 0.5052850E+00 0.8586869E+00 0.4556660E+01 0.4107281E-01 0.1801480E+00 -0.2339748E+00 -0.5382675E-01
152 1.942862 -0.591309 -2.814267 0.1513517E+00 0.5785056E+00 0.1207368E+01 0.5120172E+01 0.1148034E+00 0.2198363E+00 -0.2950462E+00 -0.7520989E-01
153 1.721817 -0.585433 1.709076 0.3682162E-01 0.1529354E+00 0.5182424E-01 0.1836299E+01 0.3959421E-01 0.3719069E-01 -0.3614754E-01 0.1043154E-02
154 2.787183 1.830068 0.596480 0.1524979E+00 0.6392592E+00 0.1316720E+01 0.4692195E+01 0.1393156E-01 0.2315236E+00 -0.3032323E+00 -0.7170878E-01
155 1.815117 0.533414 2.744568 0.1164888E+00 0.4878407E+00 0.7208240E+00 0.3924722E+01 0.7588042E-02 0.1610834E+00 -0.2002067E+00 -0.3912324E-01
156 2.037043 0.834938 -2.975578 0.1451153E+00 0.5684381E+00 0.1112627E+01 0.4857939E+01 0.3670507E-01 0.2097996E+00 -0.2774896E+00 -0.6769006E-01
157 1.748950 0.513634 -1.722351 0.4260573E-01 0.1695289E+00 0.6781350E-01 0.2112595E+01 0.2411722E-01 0.4317756E-01 -0.4397290E-01 -0.7953354E-03
159 1.989200 2.976078 -0.835130 0.1386982E+00 0.5479514E+00 0.1011908E+01 0.4673646E+01 0.3422640E-01 0.1980307E+00 -0.2590735E+00 -0.6104284E-01
160 2.798837 0.559055 1.820573 0.1204861E+00 0.5021896E+00 0.7765152E+00 0.4033113E+01 0.1288690E-01 0.1680894E+00 -0.2106314E+00 -0.4254200E-01
161 3.138174 -3.250273 -0.107198 0.2287880E+00 0.8321381E+00 0.2783278E+01 0.7087175E+01 0.1153760E-01 0.3844192E+00 -0.5608039E+00 -0.1763847E+00
162 2.998322 2.003039 -0.806340 0.1414475E+00 0.5601531E+00 0.1062424E+01 0.4723879E+01 0.2691475E-01 0.2036128E+00 -0.2671874E+00 -0.6357456E-01
163 2.749621 -1.841766 -0.593954 0.1235585E+00 0.5061663E+00 0.8064405E+00 0.4172931E+01 0.9844707E-02 0.1723692E+00 -0.2181969E+00 -0.4582768E-01
164 2.927877 -2.020740 0.809700 0.8166298E-01 0.3217452E+00 0.3108272E+00 0.3292126E+01 0.1305973E-02 0.9775861E-01 -0.1150809E+00 -0.1732231E-01
166 2.996747 -0.858437 2.006593 0.1701428E+00 0.6600992E+00 0.1537255E+01 0.5453722E+01 0.6971301E-01 0.2600165E+00 -0.3550081E+00 -0.9499165E-01
167 2.832015 -0.555131 -1.784644 0.1439897E+00 0.5925200E+00 0.1142117E+01 0.4600405E+01 0.1659302E-01 0.2123297E+00 -0.2765293E+00 -0.6419967E-01
168 3.035943 0.866948 -1.952661 0.1394410E+00 0.5661868E+00 0.1051014E+01 0.4563565E+01 0.3454975E-01 0.2020241E+00 -0.2625014E+00 -0.6047737E-01
169 1.709400 1.713111 -0.511761 0.4006231E-01 0.1578137E+00 0.5781087E-01 0.2048151E+01 0.1698047E-01 0.3977003E-01 -0.4008665E-01 -0.3166181E-03
170 3.190612 3.227572 0.097712 0.2458053E+00 0.8891363E+00 0.3235798E+01 0.7475328E+01 0.1306554E-02 0.4251304E+00 -0.6279768E+00 -0.2028464E+00
171 -3.015097 1.991300 0.883472 0.1192042E+00 0.4570704E+00 0.7014034E+00 0.4352936E+01 0.3359960E-01 0.1590783E+00 -0.2038891E+00 -0.4481074E-01
172 -0.015783 -3.330556 -1.261049 0.2519555E-01 0.8436480E-01 0.2646567E-01 0.1768717E+01 0.5299285E-02 0.2027819E-01 -0.1946519E-01 0.8130069E-03
173 -0.852717 1.989863 3.026160 0.1378020E+00 0.5434158E+00 0.9988224E+00 0.4662011E+01 0.3583101E-01 0.1961281E+00 -0.2564022E+00 -0.6027411E-01
174 -0.570287 -0.535635 -0.516950 0.1885994E+00 0.5074745E+00 0.1361212E+01 0.8422338E+01 0.2414185E-01 0.2626675E+00 -0.3984664E+00 -0.1357989E+00
175 -0.080741 -3.184028 3.202608 0.2438509E+00 0.9011457E+00 0.3232748E+01 0.7278224E+01 0.2254075E-02 0.4234718E+00 -0.6216572E+00 -0.1981854E+00
176 0.550695 1.800002 2.752662 0.1489751E+00 0.6252906E+00 0.1248373E+01 0.4613748E+01 0.1326907E-01 0.2244207E+00 -0.2925187E+00 -0.6809801E-01
177 0.858773 1.937159 -2.962161 0.1301534E+00 0.5113090E+00 0.8742636E+00 0.4504941E+01 0.3624713E-01 0.1811939E+00 -0.2345605E+00 -0.5336662E-01
178 0.557827 2.797675 1.807461 0.1339818E+00 0.5607020E+00 0.9987186E+00 0.4311456E+01 0.1108226E-01 0.1941771E+00 -0.2481787E+00 -0.5400158E-01
179 1.164418 -1.758572 -2.611233 0.3149473E+00 -0.1595197E+01 0.5507500E+01 -0.6297894E+01 0.4099029E-02 0.1527330E+00 -0.7042652E+00 -0.5515322E+00
180 1.944328 -3.025814 0.820061 0.1238591E+00 0.4740288E+00 0.7647529E+00 0.4473921E+01 0.3674729E-01 0.1673701E+00 -0.2162330E+00 -0.4886291E-01
181 3.315380 -0.004551 -3.164587 0.2444005E+00 0.8871433E+00 0.3201659E+01 0.7420892E+01 0.2471398E-02 0.4221653E+00 -0.6225448E+00 -0.2003795E+00
182 3.203825 0.035656 3.204786 0.2330258E+00 0.8314683E+00 0.2855356E+01 0.7313201E+01 0.6601678E-02 0.3919403E+00 -0.5760136E+00 -0.1840732E+00
183 -3.226301 3.172338 -0.075231 0.2297682E+00 0.8305323E+00 0.2792391E+01 0.7151657E+01 0.1044747E-01 0.3859088E+00 -0.5641845E+00 -0.1782757E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
80 -2.349274 -0.016356 -0.018440 0.5056160E-02 0.2064002E-01 0.2099723E-03 0.4972841E+00 -0.5154153E+00 0.3867667E-02 -0.2575331E-02 0.1292337E-02
85 -1.172411 1.101538 -1.105342 0.5312341E-02 0.2044901E-01 0.1520077E-03 0.5450262E+00 -0.3249098E+00 0.3872554E-02 -0.2632855E-02 0.1239699E-02
94 -0.084048 -2.447188 -0.136081 0.4048572E-02 0.1626762E-01 0.1313397E-03 0.4356377E+00 -0.3482361E+00 0.3006553E-02 -0.1946201E-02 0.1060352E-02
96 -1.149219 -1.098896 1.162500 0.5645330E-02 0.2199928E-01 0.1740411E-03 0.5606437E+00 -0.1542757E+00 0.4180454E-02 -0.2861087E-02 0.1319367E-02
99 1.101188 1.072676 1.052724 0.4581379E-02 0.1798668E-01 0.1202539E-03 0.4841604E+00 -0.3052707E+00 0.3360631E-02 -0.2224593E-02 0.1136038E-02
101 -0.010072 2.275571 0.038799 0.4583469E-02 0.1876478E-01 0.1520105E-03 0.4644371E+00 -0.3365300E+00 0.3490590E-02 -0.2289986E-02 0.1200604E-02
111 -0.323922 -0.617466 -2.843780 0.3249329E-02 0.1290175E-01 0.1089070E-03 0.3807332E+00 -0.4279639E+00 0.2354964E-02 -0.1484490E-02 0.8704741E-03
115 0.026137 -0.047018 2.286950 0.4773384E-02 0.1949251E-01 0.1721915E-03 0.4783981E+00 -0.3408540E+00 0.3637301E-02 -0.2401474E-02 0.1235827E-02
129 2.299713 -0.020086 0.064359 0.4260008E-02 0.1739271E-01 0.1340132E-03 0.4435369E+00 -0.3520332E+00 0.3220215E-02 -0.2092252E-02 0.1127963E-02
135 0.989161 -1.180414 -1.225308 0.4417935E-02 0.1710704E-01 0.1278968E-03 0.4791488E+00 -0.4372339E+00 0.3192708E-02 -0.2108655E-02 0.1084053E-02
141 1.950856 1.906427 -1.916933 0.1246659E-01 0.5877479E-01 0.1608464E-02 0.7858416E+00 -0.9216529E+00 0.1172028E-01 -0.8746872E-02 0.2973413E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 139 1 13 2.355809 2.357479 30
2 122 1 24 1.947341 1.947721 25
3 120 1 26 1.909134 1.909637 25
4 138 1 33 1.948360 1.948998 28
5 145 1 39 1.943290 1.943927 26
6 175 1 41 1.737329 1.737337 23
7 136 2 13 1.706372 1.706389 22
8 174 2 14 1.692284 1.692327 23
9 137 2 15 1.712869 1.712890 21
10 114 2 16 1.714179 1.714194 22
11 127 3 15 2.352045 2.353610 30
12 118 3 23 1.914023 1.914418 25
13 124 3 25 1.915454 1.915986 28
14 177 3 34 1.980782 1.981426 26
15 149 3 40 1.954383 1.955006 28
16 133 3 43 1.736470 1.736479 23
17 117 4 16 2.405363 2.407344 27
18 176 4 22 1.916491 1.916983 26
19 178 4 27 1.956610 1.956985 25
20 173 4 35 1.956709 1.957283 26
21 108 4 38 1.902452 1.903009 25
22 134 4 44 1.737989 1.737999 26
23 150 5 13 2.401872 2.403693 28
24 163 5 18 1.967708 1.968217 25
25 144 5 28 1.785906 1.786083 24
26 164 5 29 2.149670 2.150439 26
27 180 5 39 1.978635 1.979444 25
28 161 5 45 1.735119 1.735148 24
29 169 6 15 2.463334 2.464994 29
30 154 6 20 1.906471 1.906943 26
31 148 6 27 1.913517 1.913966 28
32 162 6 31 1.946692 1.947301 26
33 159 6 40 1.954929 1.955572 26
34 170 6 46 1.734657 1.734660 21
35 91 7 16 2.412462 2.413798 27
36 74 7 19 1.801158 1.801544 24
37 97 7 25 1.972875 1.973341 24
38 171 7 32 1.994000 1.994774 25
39 62 7 38 2.051520 2.052336 30
40 183 7 47 1.733520 1.733547 24
41 95 8 14 2.338665 2.340769 27
42 75 8 17 1.937969 1.938453 27
43 105 8 26 1.984243 1.984641 25
44 64 8 30 1.912590 1.913274 27
45 84 8 37 1.938532 1.939891 25
46 60 8 48 1.735287 1.735299 24
47 76 9 14 2.353780 2.356207 30
48 72 9 19 2.265523 2.266053 29
49 102 9 23 1.968848 1.969341 24
50 61 9 30 1.997600 1.998444 28
51 79 9 36 1.738439 1.738467 24
52 58 9 49 1.740177 1.740212 24
53 88 10 16 2.377286 2.378927 27
54 82 10 17 1.943125 1.943547 28
55 83 10 24 1.933783 1.934248 25
56 70 10 32 1.924439 1.925075 27
57 87 10 35 1.940204 1.940810 26
58 69 10 50 1.736279 1.736283 22
59 153 11 13 2.475776 2.477376 29
60 160 11 20 1.975216 1.975811 25
61 155 11 22 1.990826 1.991535 25
62 166 11 29 1.851040 1.851615 23
63 151 11 33 1.956921 1.957646 25
64 182 11 51 1.728100 1.728117 23
65 157 12 15 2.436826 2.438310 28
66 167 12 18 1.930468 1.931024 25
67 152 12 21 1.925721 1.927062 26
68 168 12 31 1.950186 1.950790 26
69 156 12 34 1.937585 1.938202 25
70 181 12 42 1.736853 1.736856 22
71 131 14 21 3.198182 3.243533 35
72 123 14 28 3.083408 3.088131 35
73 68 17 19 3.201821 3.215301 35
74 59 21 36 3.270374 3.275772 35
75 179 21 52 0.999079 0.999180 21
76 57 22 24 3.237332 3.248253 35
77 125 25 27 3.227852 3.236478 35
78 146 28 52 1.740642 1.746955 26
79 172 28 53 1.915768 1.917229 26
80 113 37 53 0.992370 0.992494 22

Timing

Factor
Cpu 233618.46
System 434.89
Elapsed 235244.49


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