GENERAL INFO

Title: /AsTaW As01Ta05W04O34-3H-iso-161526
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114778
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO34Ta5W4
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: -11
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 0.55
System 0.03
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.34

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -297.8875 eV
Kinetic Energy 361.8466 eV
Coulomb (Steric+OrbInt) Energy 59.9798 eV
XC Energy -390.4624 eV
Solvation -149.0690 eV
Total Bonding Energy -415.5926 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000051623
Orthogonalized Fragments: 0.00039515814497
SCF: 0.00027318813397

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
-30.95504334 1.04414799 10.18801625 32.60522395

Quadrupole moment

XX YY ZZ XY XZ YZ
142.24944647 41.50587588 9.97426923 -20.03422562 -0.20668970 -122.21522086

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.749023 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.015 41.062 212.331 302.408
Internal Energy (kcal.mol-1): 0.889 0.889 119.841 121.618
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 193.300 199.261
G (kJ.mol-1 // kcal.mol-1) -39964.5 // -9551.7

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.611867 -3.115001 -1.948917
Ta -0.131432 -0.140610 -3.710914
Ta -0.133073 -0.142116 3.647198
Ta 3.009059 -0.616482 -1.969363
Ta -0.476997 3.160709 -1.778488
O -0.060725 0.105929 -5.534224
O 3.925684 3.624999 0.095754
O 0.025197 0.148487 5.454177
O 0.508344 -0.727608 -1.410577
O -1.916595 0.027400 0.009444
O 0.269024 1.661904 -0.000691
O 0.476483 -0.773081 1.389977
O -1.293480 -3.258733 1.489463
O 0.024078 1.776127 -3.023927
O -1.940155 -0.287836 3.436109
O 2.967544 1.371954 -1.330813
O -2.310912 2.368064 -1.583479
O 3.205923 -0.899682 0.039508
O -2.232087 2.310986 1.553287
O 0.988240 -3.318913 0.077696
O -0.017253 1.761425 2.912965
O -1.318475 -3.217876 -1.311436
O 2.871625 1.305325 1.324215
O -1.933901 -0.246558 -3.411844
O 2.057944 -0.133718 -3.540167
O -0.867660 4.572104 -2.850663
O 1.451509 3.596436 -1.296956
O 0.205572 -2.156993 3.541422
O 2.514169 -2.518280 -2.106640
O -0.846585 4.062835 0.070435
O 2.495336 -2.438231 2.151700
O 0.831304 -4.751360 2.547993
O 2.080844 -0.079059 3.425152
O 0.114023 -2.189581 -3.577678
O 1.394326 3.552324 1.414066
O 0.819898 -4.822970 -2.548660
O 4.744127 -0.675103 -2.527280
O -0.898297 4.474012 2.869318
O 4.689031 -0.679002 2.482867
W -0.469787 3.187631 1.731653
W 3.002627 -0.659179 1.917183
W 2.491222 2.586705 -0.002445
W 0.457595 -3.136882 1.888298
As -0.232418 -0.026310 -0.015642
H -2.169120 1.411744 1.114446
H -2.249660 1.461164 -1.180355
H -1.364286 -3.163198 -0.318969

Total CPs

Type CP Number
3,-3 47
3,-1 69
3,+1 33
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.611867 -3.115001 -1.948917 0.3882647E+07
2 -0.131432 -0.140610 -3.710914 0.3882647E+07
3 -0.133073 -0.142116 3.647198 0.3882647E+07
4 3.009059 -0.616482 -1.969363 0.3882647E+07
5 -0.476997 3.160709 -1.778488 0.3882647E+07
6 -0.060725 0.105929 -5.534224 0.3189802E+03
7 3.925684 3.624999 0.095754 0.3191538E+03
8 0.025197 0.148487 5.454177 0.3189955E+03
9 0.508344 -0.727608 -1.410577 0.3190204E+03
10 -1.916595 0.027400 0.009444 0.3191694E+03
11 0.269024 1.661904 -0.000691 0.3189785E+03
12 0.476483 -0.773081 1.389977 0.3190379E+03
13 -1.293480 -3.258733 1.489463 0.3191231E+03
14 0.024078 1.776127 -3.023927 0.3187994E+03
15 -1.940155 -0.287836 3.436109 0.3190502E+03
16 2.967544 1.371954 -1.330813 0.3188877E+03
17 -2.310912 2.368064 -1.583479 0.3186322E+03
18 3.205923 -0.899682 0.039508 0.3188583E+03
19 -2.232087 2.310986 1.553287 0.3186620E+03
20 0.988240 -3.318913 0.077696 0.3188484E+03
21 -0.017253 1.761425 2.912965 0.3188361E+03
22 -1.318475 -3.217876 -1.311436 0.3186351E+03
23 2.871625 1.305325 1.324215 0.3188965E+03
24 -1.933901 -0.246558 -3.411844 0.3190384E+03
25 2.057944 -0.133718 -3.540167 0.3189013E+03
26 -0.867660 4.572104 -2.850663 0.3190443E+03
27 1.451509 3.596436 -1.296956 0.3188796E+03
28 0.205572 -2.156993 3.541422 0.3188542E+03
29 2.514169 -2.518280 -2.106640 0.3188311E+03
30 -0.846585 4.062835 0.070435 0.3189063E+03
31 2.495336 -2.438231 2.151700 0.3189545E+03
32 0.831304 -4.751360 2.547993 0.3191149E+03
33 2.080844 -0.079059 3.425152 0.3189779E+03
34 0.114023 -2.189581 -3.577678 0.3188289E+03
35 1.394326 3.552324 1.414066 0.3189065E+03
36 0.819898 -4.822970 -2.548660 0.3190220E+03
37 4.744127 -0.675103 -2.527280 0.3190204E+03
38 -0.898297 4.474012 2.869318 0.3191628E+03
39 4.689031 -0.679002 2.482867 0.3191262E+03
40 -0.469787 3.187631 1.731653 0.4361415E+07
41 3.002627 -0.659179 1.917183 0.4361415E+07
42 2.491222 2.586705 -0.002445 0.4361415E+07
43 0.457595 -3.136882 1.888298 0.4361415E+07
44 -0.232418 -0.026310 -0.015642 0.4276099E+05
45 -2.169120 1.411744 1.114446 0.4357430E+00
46 -2.249660 1.461164 -1.180355 0.4473722E+00
47 -1.364286 -3.163198 -0.318969 0.4495261E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.231836 2.198414 -0.014535 0.7935540E-02 0.3025544E-01 0.1394459E-02 0.7190688E+00 0.1747711E+01 0.5949063E-02 -0.4334266E-02 0.1614798E-02
51 -2.068094 1.016248 -2.446447 0.6889861E-02 0.2442126E-01 0.9924375E-03 0.7039296E+00 0.2270381E+00 0.4786496E-02 -0.3467676E-02 0.1318820E-02
54 -2.003836 0.990932 2.456710 0.6650378E-02 0.2370864E-01 0.9092110E-03 0.6835710E+00 0.2359086E+00 0.4626713E-02 -0.3326265E-02 0.1300448E-02
59 -2.055295 0.960908 0.738336 0.3913533E-01 0.1087560E+00 0.5816539E-01 0.2858302E+01 0.2357520E-02 0.3107840E-01 -0.3496780E-01 -0.3889397E-02
60 -1.736204 -0.014419 1.744152 0.4794108E-02 0.1586892E-01 0.3527402E-03 0.5918959E+00 0.8527227E+00 0.3036185E-02 -0.2105139E-02 0.9310457E-03
61 -2.100311 0.986041 -0.760789 0.3085121E-01 0.9319347E-01 0.3484885E-01 0.2243957E+01 0.3432773E-02 0.2424567E-01 -0.2519297E-01 -0.9473011E-03
64 -1.761782 0.002940 -1.722964 0.4839205E-02 0.1591034E-01 0.3649982E-03 0.5996398E+00 0.7463919E+00 0.3049242E-02 -0.2120901E-02 0.9283417E-03
68 -1.097503 -0.198906 -3.549543 0.1907301E+00 0.7553282E+00 0.2024619E+01 0.5765579E+01 0.9015862E-02 0.3073424E+00 -0.4258527E+00 -0.1185103E+00
69 -1.048629 -0.001096 -0.003733 0.1918267E+00 0.5089793E+00 0.1361366E+01 0.8638294E+01 0.5486548E-02 0.2680262E+00 -0.4088077E+00 -0.1407814E+00
70 -1.101960 -0.221297 3.533378 0.1932064E+00 0.7613322E+00 0.2071638E+01 0.5844423E+01 0.9870327E-02 0.3122865E+00 -0.4342399E+00 -0.1219534E+00
72 -0.105626 2.380830 0.849423 0.4488505E-01 0.1713541E+00 0.7321143E-01 0.2279755E+01 0.2500048E-01 0.4483591E-01 -0.4683329E-01 -0.1997383E-02
76 -1.436358 2.726088 -1.663205 0.1226308E+00 0.4798884E+00 0.7954441E+00 0.4346492E+01 0.8289102E-01 0.1668910E+00 -0.2138099E+00 -0.4691892E-01
77 -1.389665 2.703524 1.621904 0.1343097E+00 0.5005590E+00 0.9033584E+00 0.4849201E+01 0.8750067E-01 0.1845645E+00 -0.2439892E+00 -0.5942471E-01
78 -0.074546 0.858819 3.251042 0.1059896E+00 0.4566447E+00 0.6337120E+00 0.3582119E+01 0.3240117E-02 0.1442639E+00 -0.1743667E+00 -0.3010276E-01
79 -0.110475 2.360973 -0.874583 0.4198022E-01 0.1712269E+00 0.7285502E-01 0.2040715E+01 0.1235073E-01 0.4309720E-01 -0.4338768E-01 -0.2904802E-03
80 -0.483486 -3.199369 1.671765 0.2071742E+00 0.7934168E+00 0.2344692E+01 0.6299964E+01 0.1465120E-01 0.3405068E+00 -0.4826594E+00 -0.1421526E+00
82 1.520681 -2.755150 2.021465 0.8135875E-01 0.3213870E+00 0.3065237E+00 0.3275357E+01 0.1451971E-01 0.9742521E-01 -0.1145037E+00 -0.1707846E-01
84 0.048981 -1.202193 3.579185 0.1086919E+00 0.4408988E+00 0.6284296E+00 0.3869036E+01 0.2372106E-01 0.1445603E+00 -0.1788960E+00 -0.3433565E-01
88 0.002783 -1.216958 -3.629927 0.1031053E+00 0.4157742E+00 0.5539735E+00 0.3757428E+01 0.6041141E-02 0.1343891E+00 -0.1648346E+00 -0.3044555E-01
91 0.154739 -0.444634 2.467509 0.4304252E-01 0.1784475E+00 0.7981143E-01 0.2041419E+01 0.8354738E-02 0.4491984E-01 -0.4522781E-01 -0.3079645E-03
92 -0.092836 -0.009302 -4.687244 0.1859603E+00 0.7038267E+00 0.1853469E+01 0.5931727E+01 0.1907616E-01 0.2912589E+00 -0.4065612E+00 -0.1153023E+00
93 0.172014 -0.421626 -2.511014 0.3909667E-01 0.1623629E+00 0.6412317E-01 0.1911433E+01 0.9920580E-02 0.3999156E-01 -0.3939240E-01 0.5991632E-03
94 0.123794 -0.366364 -0.687283 0.1740792E+00 0.4343096E+00 0.1068162E+01 0.8611101E+01 0.8894623E-02 0.2282134E+00 -0.3478495E+00 -0.1196360E+00
95 0.108129 -0.387873 0.660104 0.1689229E+00 0.4096626E+00 0.9771179E+00 0.8682963E+01 0.6679840E-02 0.2164890E+00 -0.3305623E+00 -0.1140733E+00
98 -0.216800 2.415291 -2.435229 0.1443083E+00 0.6068481E+00 0.1186372E+01 0.4508362E+01 0.1243548E-01 0.2151368E+00 -0.2785616E+00 -0.6342477E-01
100 -0.235198 2.416819 2.351777 0.1538556E+00 0.6399042E+00 0.1320289E+01 0.4757225E+01 0.1194848E-01 0.2334911E+00 -0.3070061E+00 -0.7351500E-01
102 0.541036 3.381512 -1.518095 0.1119736E+00 0.4597455E+00 0.6753245E+00 0.3899018E+01 0.1726851E-01 0.1513141E+00 -0.1876918E+00 -0.3637770E-01
103 0.521689 3.368195 1.551563 0.1498375E+00 0.5825653E+00 0.1180753E+01 0.4999990E+01 0.4315011E-01 0.2184618E+00 -0.2912822E+00 -0.7282043E-01
104 -0.398440 -3.166523 -1.593653 0.1145787E+00 0.4504806E+00 0.6876943E+00 0.4134697E+01 0.1034229E+00 0.1526885E+00 -0.1927568E+00 -0.4006832E-01
105 -0.047178 0.012684 4.615091 0.1879781E+00 0.7143805E+00 0.1901198E+01 0.5950167E+01 0.2049914E-01 0.2961752E+00 -0.4137553E+00 -0.1175801E+00
106 0.659570 -4.005878 2.244263 0.2159995E+00 0.7981244E+00 0.2496144E+01 0.6713728E+01 0.6185187E-02 0.3562870E+00 -0.5130429E+00 -0.1567559E+00
107 0.012131 0.782868 -0.006705 0.1617634E+00 0.3895776E+00 0.8823057E+00 0.8494798E+01 0.9229201E-02 0.2028206E+00 -0.3082467E+00 -0.1054262E+00
109 -0.050108 0.868171 -3.342451 0.1074201E+00 0.4529475E+00 0.6361241E+00 0.3692958E+01 0.1443550E-01 0.1451877E+00 -0.1771386E+00 -0.3195088E-01
112 0.345915 -2.611957 -2.808077 0.1434809E+00 0.5781263E+00 0.1128837E+01 0.4687204E+01 0.4018126E-01 0.2092626E+00 -0.2739935E+00 -0.6473097E-01
113 0.543027 -1.886108 -1.641581 0.4027293E-01 0.1673032E+00 0.6784101E-01 0.1948937E+01 0.2927148E-01 0.4146983E-01 -0.4111387E-01 0.3559608E-03
114 0.453592 -1.921103 1.607728 0.4484145E-01 0.1722445E+00 0.7466542E-01 0.2264300E+01 0.5003796E-01 0.4495796E-01 -0.4685480E-01 -0.1896841E-02
115 0.326353 -2.599872 2.757813 0.1454642E+00 0.5663771E+00 0.1103396E+01 0.4895167E+01 0.3571951E-01 0.2099175E+00 -0.2782406E+00 -0.6832318E-01
120 1.353449 2.085415 -0.001546 0.4603265E-01 0.1770154E+00 0.7939784E-01 0.2301683E+01 0.3007697E-01 0.4647895E-01 -0.4870405E-01 -0.2225103E-02
121 0.801316 -3.216400 -0.877344 0.9942701E-01 0.4270426E+00 0.5462790E+00 0.3443362E+01 0.2453718E-01 0.1324430E+00 -0.1581254E+00 -0.2568237E-01
122 0.735271 -3.222740 0.919598 0.1589574E+00 0.6449655E+00 0.1392465E+01 0.4983618E+01 0.9257116E-02 0.2414218E+00 -0.3216022E+00 -0.8018043E-01
123 1.615858 -2.787811 -2.027819 0.1223311E+00 0.5016534E+00 0.8139124E+00 0.4140990E+01 0.1201913E-01 0.1701648E+00 -0.2149163E+00 -0.4475145E-01
130 1.027149 -0.110154 3.520157 0.6966675E-01 0.2943206E+00 0.2427628E+00 0.2761648E+01 0.8386443E-02 0.8292052E-01 -0.9226089E-01 -0.9340367E-02
131 1.898615 3.085925 0.739868 0.1137103E+00 0.4498432E+00 0.6512885E+00 0.4088381E+01 0.3699735E-01 0.1516043E+00 -0.1907478E+00 -0.3914350E-01
132 2.496552 -0.345282 2.715005 0.1779102E+00 0.6876223E+00 0.1700406E+01 0.5639810E+01 0.2797118E-01 0.2761895E+00 -0.3804734E+00 -0.1042839E+00
133 2.492265 -0.357857 -2.800774 0.1601990E+00 0.6324844E+00 0.1399871E+01 0.5148290E+01 0.2852151E-01 0.2410896E+00 -0.3240581E+00 -0.8296851E-01
134 1.924324 3.113107 -0.685926 0.1437370E+00 0.5652592E+00 0.1082013E+01 0.4808169E+01 0.3450205E-01 0.2074541E+00 -0.2735934E+00 -0.6613930E-01
135 2.717922 -1.606626 2.037292 0.1748788E+00 0.6743053E+00 0.1643212E+01 0.5588801E+01 0.4570895E-01 0.2694075E+00 -0.3702386E+00 -0.1008311E+00
136 1.725063 -0.657843 -1.659139 0.3094179E-01 0.1244825E+00 0.3460799E-01 0.1688162E+01 0.6773076E-01 0.2950318E-01 -0.2788575E-01 0.1617433E-02
137 3.099627 -0.778095 0.912996 0.1549949E+00 0.6436071E+00 0.1346320E+01 0.4788372E+01 0.1532542E-01 0.2356775E+00 -0.3104531E+00 -0.7477567E-01
138 1.706640 -0.705673 1.635733 0.3087045E-01 0.1139790E+00 0.2828764E-01 0.1836652E+01 0.8459211E-01 0.2771898E-01 -0.2694322E-01 0.7757620E-03
139 3.106586 -0.758879 -0.904676 0.1079222E+00 0.4726213E+00 0.6665998E+00 0.3566845E+01 0.2071824E-01 0.1490105E+00 -0.1798657E+00 -0.3085518E-01
140 2.983346 0.428166 -1.623987 0.9436423E-01 0.4116257E+00 0.4998753E+00 0.3274334E+01 0.7698206E-02 0.1247626E+00 -0.1466188E+00 -0.2185620E-01
141 2.924748 0.372395 1.594132 0.1051005E+00 0.4311629E+00 0.5714588E+00 0.3740929E+01 0.1175912E-01 0.1390667E+00 -0.1703427E+00 -0.3127600E-01
142 3.263266 3.147073 0.050726 0.2215877E+00 0.8204931E+00 0.2641188E+01 0.6814717E+01 0.2817426E-02 0.3697250E+00 -0.5343268E+00 -0.1646017E+00
143 3.938782 -0.648321 -2.269363 0.1946358E+00 0.7319046E+00 0.2027682E+01 0.6154554E+01 0.4034519E-02 0.3096735E+00 -0.4363709E+00 -0.1266974E+00
144 3.910958 -0.670175 2.222560 0.2187160E+00 0.7952971E+00 0.2530325E+01 0.6879414E+01 0.6846684E-02 0.3605153E+00 -0.5222063E+00 -0.1616910E+00
145 -2.181820 1.613242 1.213280 0.3119856E+00 -0.1555061E+01 0.5351892E+01 -0.6359502E+01 0.4020580E-02 0.1528821E+00 -0.6945296E+00 -0.5416475E+00
146 -2.262621 1.666369 -1.271740 0.3203304E+00 -0.1593589E+01 0.5603288E+01 -0.6484855E+01 0.5663638E-03 0.1649933E+00 -0.7283839E+00 -0.5633906E+00
147 -1.324815 -3.204821 0.297873 0.3528996E-01 0.1072386E+00 0.4902181E-01 0.2439761E+01 0.1327009E-01 0.2877462E-01 -0.3073960E-01 -0.1964973E-02
149 -0.686452 3.918003 -2.352780 0.1986469E+00 0.7583380E+00 0.2143620E+01 0.6145447E+01 0.6716040E-02 0.3205699E+00 -0.4515553E+00 -0.1309854E+00
150 -0.667745 3.625587 -0.800420 0.9776044E-01 0.4017634E+00 0.5003131E+00 0.3558345E+01 0.6252618E-02 0.1265278E+00 -0.1526147E+00 -0.2608692E-01
151 -0.666794 3.638991 0.838542 0.1547637E+00 0.6027758E+00 0.1260246E+01 0.5100028E+01 0.3566899E-01 0.2285532E+00 -0.3064125E+00 -0.7785926E-01
152 -0.700718 3.881026 2.343996 0.2232942E+00 0.8318930E+00 0.2697326E+01 0.6807818E+01 0.1064530E-01 0.3746228E+00 -0.5412724E+00 -0.1666496E+00
154 0.723463 -4.030310 -2.271082 0.1953429E+00 0.7400815E+00 0.2056780E+01 0.6123450E+01 0.4951742E-02 0.3121741E+00 -0.4393278E+00 -0.1271537E+00
155 1.017018 -0.138258 -3.611255 0.7574716E-01 0.3160071E+00 0.2861901E+00 0.2957061E+01 0.8006682E-02 0.9160336E-01 -0.1042049E+00 -0.1260158E-01
156 2.736328 -1.622185 -2.036786 0.1321181E+00 0.5332889E+00 0.9506917E+00 0.4428480E+01 0.1246344E-01 0.1872839E+00 -0.2412457E+00 -0.5396173E-01
157 2.737878 1.927571 -0.706811 0.1728840E+00 0.7045538E+00 0.1681721E+01 0.5247554E+01 0.1806859E-01 0.2714750E+00 -0.3668115E+00 -0.9533653E-01
158 2.686024 1.890226 0.696982 0.1628384E+00 0.6798819E+00 0.1504817E+01 0.4921615E+01 0.2678799E-01 0.2527352E+00 -0.3354999E+00 -0.8276473E-01
159 -1.353399 -3.175837 -0.545026 0.3208237E+00 -0.1576547E+01 0.5540846E+01 -0.6571792E+01 0.5402150E-02 0.1689396E+00 -0.7320158E+00 -0.5630762E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.139868 1.464914 0.688145 0.1109904E-01 0.4419342E-01 0.1674693E-02 0.8611224E+00 -0.1537188E+01 0.8951234E-02 -0.6854113E-02 0.2097121E-02
52 -1.865061 0.315442 1.803980 0.4664535E-02 0.1559114E-01 0.2515934E-03 0.5755493E+00 -0.2012833E+01 0.2972418E-02 -0.2047051E-02 0.9253670E-03
53 -1.690214 1.111041 2.536077 0.6401837E-02 0.2489492E-01 0.5962971E-03 0.6109562E+00 -0.1750103E+01 0.4782891E-02 -0.3342052E-02 0.1440839E-02
55 -1.181872 1.486857 -0.720171 0.9820867E-02 0.3725710E-01 0.1160552E-02 0.8330170E+00 -0.1503738E+01 0.7502675E-02 -0.5691075E-02 0.1811600E-02
56 -1.903032 0.339901 -1.776677 0.4690079E-02 0.1538626E-01 0.2438274E-03 0.5885459E+00 -0.1969424E+01 0.2941691E-02 -0.2036815E-02 0.9048752E-03
58 1.407882 0.622242 0.888747 0.6657832E-02 0.2585123E-01 0.5058273E-03 0.6280874E+00 -0.1388134E+01 0.4985072E-02 -0.3507338E-02 0.1477734E-02
62 -2.205252 1.941161 -0.020485 0.7854406E-02 0.3094040E-01 0.1184706E-02 0.6912092E+00 -0.3306600E+01 0.6047829E-02 -0.4360557E-02 0.1687271E-02
63 -1.487203 -0.075304 1.740284 0.4748907E-02 0.1591960E-01 0.2819432E-03 0.5807696E+00 -0.2536464E+01 0.3038500E-02 -0.2097101E-02 0.9413989E-03
65 -1.463057 -0.065589 -1.725844 0.4764001E-02 0.1597813E-01 0.2817033E-03 0.5817105E+00 -0.2390667E+01 0.3050299E-02 -0.2106065E-02 0.9442342E-03
66 -1.658080 1.184395 -2.566307 0.6350141E-02 0.2464681E-01 0.5388871E-03 0.6088236E+00 -0.1577316E+01 0.4733033E-02 -0.3304364E-02 0.1428669E-02
67 -1.909302 2.623304 -0.011853 0.7156365E-02 0.2906171E-01 0.7270575E-03 0.6301530E+00 -0.1524200E+01 0.5606674E-02 -0.3947920E-02 0.1658754E-02
73 1.467359 0.672265 -0.902909 0.6194039E-02 0.2342554E-01 0.4106776E-03 0.6145352E+00 -0.1377007E+01 0.4504083E-02 -0.3151780E-02 0.1352303E-02
74 1.594584 -1.459960 -1.747272 0.2063092E-01 0.7152992E-01 0.6926654E-02 0.1495052E+01 -0.3788151E+01 0.1637753E-01 -0.1487257E-01 0.1504953E-02
75 0.044646 0.889375 1.558334 0.8335285E-02 0.3191410E-01 0.8183410E-03 0.7398858E+00 -0.1451346E+01 0.6302883E-02 -0.4627241E-02 0.1675642E-02
85 -0.499474 -3.232187 0.111597 0.1412603E-01 0.6183031E-01 0.3185269E-02 0.9199804E+00 -0.1497190E+01 0.1267516E-01 -0.9892749E-02 0.2782415E-02
86 0.534768 -1.762159 -0.038871 0.7919989E-02 0.3116618E-01 0.7544071E-03 0.6957777E+00 -0.1415473E+01 0.6097894E-02 -0.4404243E-02 0.1693651E-02
87 0.064842 0.942822 -1.600732 0.7886852E-02 0.2919419E-01 0.6751254E-03 0.7376034E+00 -0.1435828E+01 0.5762936E-02 -0.4227326E-02 0.1535610E-02
89 0.237285 -1.200045 -2.604940 0.2384890E-01 0.8791712E-01 0.9919515E-02 0.1548770E+01 -0.2908399E+01 0.2032633E-01 -0.1867338E-01 0.1652952E-02
90 2.088179 -2.107748 -0.231025 0.5331537E-02 0.2104204E-01 0.4771764E-03 0.5328595E+00 -0.2256798E+01 0.3974192E-02 -0.2687874E-02 0.1286318E-02
96 1.571842 -0.656866 -0.002108 0.7032872E-02 0.2675955E-01 0.5747033E-03 0.6647966E+00 -0.1450822E+01 0.5201161E-02 -0.3712434E-02 0.1488727E-02
97 1.027830 -0.383526 2.552893 0.2155045E-01 0.7864138E-01 0.7681915E-02 0.1462365E+01 -0.2644391E+01 0.1789866E-01 -0.1613698E-01 0.1761681E-02
99 -0.309722 2.825363 -0.248671 0.2449976E-01 0.8941052E-01 0.9898741E-02 0.1592799E+01 -0.2578278E+01 0.2083563E-01 -0.1931863E-01 0.1517001E-02
101 0.630790 3.524751 0.027367 0.1214496E-01 0.5547074E-01 0.1793434E-02 0.7971547E+00 -0.1144726E+01 0.1108757E-01 -0.8307458E-02 0.2780113E-02
108 1.517215 1.380636 -2.249917 0.4389233E-02 0.1665689E-01 0.3073029E-03 0.4867810E+00 -0.2502732E+01 0.3113992E-02 -0.2063762E-02 0.1050230E-02
110 0.914319 2.561581 0.647435 0.2627355E-01 0.1027047E+00 0.1465532E-01 0.1557952E+01 -0.4422224E+01 0.2378450E-01 -0.2189281E-01 0.1891684E-02
116 1.024928 -0.387536 -2.602024 0.2129472E-01 0.7564514E-01 0.7276141E-02 0.1490339E+01 -0.2854194E+01 0.1730490E-01 -0.1569851E-01 0.1606389E-02
119 1.456391 1.338938 2.218526 0.4899342E-02 0.1942943E-01 0.4169470E-03 0.5012442E+00 -0.2457171E+01 0.3644025E-02 -0.2430693E-02 0.1213332E-02
124 2.990823 0.580533 -0.020809 0.1233666E-01 0.5965435E-01 0.2424059E-02 0.7608527E+00 -0.1284485E+01 0.1183357E-01 -0.8753544E-02 0.3080022E-02
125 1.456560 -1.473127 2.926163 0.1129191E-01 0.5007614E-01 0.1572494E-02 0.7820988E+00 -0.1202650E+01 0.9977877E-02 -0.7436719E-02 0.2541158E-02
127 1.424915 -1.501802 -2.912981 0.1088746E-01 0.4202699E-01 0.1071363E-02 0.8769253E+00 -0.1174837E+01 0.8540104E-02 -0.6573461E-02 0.1966644E-02
128 1.423879 -1.638498 1.746501 0.2142562E-01 0.8100486E-01 0.8927501E-02 0.1406019E+01 -0.4060729E+01 0.1824641E-01 -0.1624160E-01 0.2004807E-02
148 0.242931 -1.191404 2.584565 0.2633540E-01 0.1011464E+00 0.1279361E-01 0.1588166E+01 -0.2673318E+01 0.2355095E-01 -0.2181531E-01 0.1735649E-02
153 0.618626 2.631107 -0.794887 0.2561279E-01 0.9617757E-01 0.1177861E-01 0.1594536E+01 -0.2831836E+01 0.2241953E-01 -0.2079468E-01 0.1624857E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.514591 2.026094 -0.034290 0.5926503E-02 0.2436425E-01 0.2567353E-03 0.5489393E+00 -0.6346966E+00 0.4617980E-02 -0.3144896E-02 0.1473084E-02
57 -1.224704 0.586707 1.815240 0.4025207E-02 0.1432395E-01 0.9108060E-04 0.4900014E+00 -0.4204947E+00 0.2679774E-02 -0.1778559E-02 0.9012145E-03
71 -1.194131 0.664814 -1.808117 0.3834617E-02 0.1336935E-01 0.7326446E-04 0.4842164E+00 -0.4130596E+00 0.2497961E-02 -0.1653584E-02 0.8443768E-03
81 0.580284 3.298836 0.016266 0.1199996E-01 0.5384250E-01 0.1225624E-02 0.8049842E+00 -0.7463060E+00 0.1077968E-01 -0.8098739E-02 0.2680944E-02
83 1.178515 1.104660 -1.718927 0.3656464E-02 0.1445855E-01 0.9153823E-04 0.4136095E+00 -0.3048034E+00 0.2658933E-02 -0.1703229E-02 0.9557044E-03
111 1.118303 1.032696 1.684009 0.3989646E-02 0.1628926E-01 0.1154269E-03 0.4245568E+00 -0.3344315E+00 0.3003031E-02 -0.1933748E-02 0.1069283E-02
117 1.321433 -1.404569 -2.734714 0.1077147E-01 0.4115623E-01 0.7243515E-03 0.8796347E+00 -0.6966739E+00 0.8367808E-02 -0.6446557E-02 0.1921251E-02
118 1.770345 0.336105 -0.047179 0.4119335E-02 0.1583719E-01 0.1020744E-03 0.4605892E+00 -0.4936227E+00 0.2943466E-02 -0.1927635E-02 0.1015831E-02
126 1.532796 -1.594045 -0.026242 0.4184179E-02 0.1697665E-01 0.1200107E-03 0.4410063E+00 -0.3174749E+00 0.3141393E-02 -0.2038622E-02 0.1102771E-02
129 1.316653 -1.364884 2.690176 0.1102180E-01 0.4822535E-01 0.9726483E-03 0.7799950E+00 -0.5901827E+00 0.9604872E-02 -0.7153407E-02 0.2451465E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.449525 2.451544 27
2 121 1 24 2.071327 2.071588 25
3 104 1 26 2.035481 2.036068 25
4 123 1 33 1.999927 2.000185 25
5 112 1 39 1.938328 1.938608 24
6 154 1 41 1.822121 1.822133 25
7 92 2 5 1.841260 1.841270 23
8 72 3 15 2.423778 2.425310 31
9 77 3 23 1.976367 1.977474 29
10 100 3 25 1.906397 1.906802 26
11 151 3 34 1.915100 1.915550 24
12 103 3 40 1.925819 1.926281 25
13 152 3 43 1.769937 1.769941 25
14 138 4 16 2.583084 2.584536 29
15 137 4 22 1.903900 1.904295 26
16 141 4 27 2.056221 2.056542 25
17 135 4 35 1.864771 1.865062 24
18 132 4 38 1.860160 1.860535 25
19 144 4 44 1.778862 1.778870 23
20 93 5 13 2.458746 2.460970 27
21 109 5 18 2.042062 2.042157 26
22 68 5 28 1.830181 1.830196 27
23 155 5 29 2.196035 2.196294 27
24 88 5 39 2.067917 2.068131 25
25 142 6 8 1.773521 1.773529 25
26 120 6 15 2.406954 2.408515 27
27 157 6 20 1.862006 1.862275 24
28 158 6 27 1.883260 1.883771 26
29 134 6 31 1.943275 1.943757 25
30 131 6 40 2.035216 2.035626 25
31 105 7 9 1.837028 1.837038 25
32 91 7 16 2.421719 2.424021 27
33 70 7 19 1.825195 1.825228 25
34 78 7 25 2.043522 2.043693 26
35 84 7 32 2.045873 2.046099 25
36 130 7 38 2.225918 2.226178 28
37 114 10 16 2.415831 2.417468 27
38 80 10 17 1.800050 1.800097 25
39 122 10 24 1.895521 1.895829 24
40 115 10 32 1.938173 1.938691 25
41 82 10 35 2.170226 2.170683 26
42 106 10 37 1.783647 1.783665 23
43 136 11 13 2.564793 2.566740 29
44 140 11 20 2.088862 2.089059 26
45 139 11 22 2.038264 2.038527 25
46 133 11 29 1.898712 1.898924 25
47 156 11 33 1.969923 1.970147 24
48 143 11 42 1.823505 1.823529 26
49 79 12 15 2.442034 2.443929 27
50 98 12 18 1.928538 1.928807 24
51 76 12 21 2.007377 2.008179 26
52 149 12 30 1.814997 1.815009 24
53 102 12 31 2.034912 2.035120 25
54 150 12 34 2.090202 2.090442 27
55 94 13 36 1.728118 1.728147 22
56 60 14 19 3.441216 3.479434 37
57 64 14 28 3.432282 3.462514 37
58 69 14 36 1.685220 1.685296 24
59 59 14 45 1.789192 1.794182 27
60 61 14 46 1.892678 1.899083 27
61 107 15 36 1.761174 1.761213 24
62 95 16 36 1.742404 1.742428 24
63 147 17 47 1.812337 1.814776 25
64 54 19 23 3.222441 3.233824 37
65 48 21 23 3.138276 3.161142 35
66 51 21 28 3.212678 3.226098 36
67 146 21 46 0.994348 0.994397 19
68 145 23 45 1.002587 1.002655 19
69 159 26 47 0.995027 0.995076 19

Timing

Factor
Cpu 153265.86
System 312.28
Elapsed 154427.11


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