GENERAL INFO

Title: /AsTaW As01Ta05W07O40-0H-iso-23950453
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114859
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta5W7
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: -8
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 1.02
System 0.04
Elapsed 1.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.04
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.40

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -390.4218 eV
Kinetic Energy 430.8097 eV
Coulomb (Steric+OrbInt) Energy -16.5527 eV
XC Energy -431.5984 eV
Solvation -75.0685 eV
Total Bonding Energy -482.8318 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063747
Orthogonalized Fragments: 0.00052268230209
SCF: 0.00034133681409

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
4.56048661 -4.69372522 8.47719660 10.70943307

Quadrupole moment

XX YY ZZ XY XZ YZ
3.91380927 19.58165397 -35.59986663 4.23949460 2.48383373 -8.15330387

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.640606 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.763 42.007 233.533 325.303
Internal Energy (kcal.mol-1): 0.889 0.889 122.065 123.842
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.178 231.139
G (kJ.mol-1 // kcal.mol-1) -46471.3 // -11106.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.117875 -2.554514 2.555111
W -0.106613 2.573454 2.562234
W 2.570101 -2.552779 0.095764
W 2.572267 2.567255 -0.111002
W -2.572906 -2.570670 -0.142062
W -2.559391 0.122718 2.549095
W 2.551297 0.116116 -2.582199
Ta -0.137316 -2.587167 -2.597837
Ta 0.060397 2.609588 -2.597232
Ta -2.600410 2.593704 0.053462
Ta -2.592863 -0.076617 -2.629722
Ta 2.580282 -0.110304 2.586511
O 0.985264 -0.991042 0.982230
O -0.997912 -0.984652 -0.991686
O 0.971173 0.971727 -0.989444
O -0.978578 0.981985 0.977042
O -2.994343 -1.162096 1.185820
O 3.041764 -1.148811 -1.129645
O -3.112823 1.180031 -1.183402
O 3.033949 1.196424 1.150340
O 1.239482 -1.166800 -3.046571
O 1.134830 1.192650 3.040564
O -1.201351 1.211107 -3.149955
O -1.124278 -1.150918 3.015591
O -1.206420 3.161191 -1.207904
O -1.135501 -2.983268 1.152101
O 1.168199 3.043886 1.172948
O 1.191197 -3.018181 -1.113159
O 3.454544 -1.573241 1.513418
O -3.474094 -1.584541 -1.462943
O 3.447713 1.503727 -1.484754
O -3.450334 1.485412 1.601353
O 1.493025 -1.577935 3.469829
O 1.608195 1.501414 -3.446064
O -1.497291 1.497589 3.450551
O -1.554968 -1.578680 -3.484200
O -1.557171 -3.503451 -1.456255
O -1.495656 3.432500 1.585367
O 1.521875 -3.438823 1.527555
O 1.581002 3.438605 -1.482588
O -0.249970 -3.793275 3.734469
O 0.226349 -3.869937 -3.792132
O -0.135686 3.866155 -3.858526
O 0.218374 3.772472 3.794174
O 3.773520 -3.782238 -0.229580
O 3.798098 3.769545 0.223029
O -3.875214 3.836668 -0.156631
O -3.765540 -3.776201 0.289544
O -3.886005 0.176511 -3.846075
O -3.722261 -0.249074 3.801185
O 3.820527 0.209848 3.836564
O 3.831392 -0.211664 -3.728334
As -0.007896 -0.016005 -0.005849

Total CPs

Type CP Number
3,-3 53
3,-1 79
3,+1 38
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.117875 -2.554514 2.555111 0.4361414E+07
2 -0.106613 2.573454 2.562234 0.4361414E+07
3 2.570101 -2.552779 0.095764 0.4361414E+07
4 2.572267 2.567255 -0.111002 0.4361414E+07
5 -2.572906 -2.570670 -0.142062 0.4361414E+07
6 -2.559391 0.122718 2.549095 0.4361414E+07
7 2.551297 0.116116 -2.582199 0.4361414E+07
8 -0.137316 -2.587167 -2.597837 0.3882646E+07
9 0.060397 2.609588 -2.597232 0.3882647E+07
10 -2.600410 2.593704 0.053462 0.3882647E+07
11 -2.592863 -0.076617 -2.629722 0.3882647E+07
12 2.580282 -0.110304 2.586511 0.3882646E+07
13 0.985264 -0.991042 0.982230 0.3190066E+03
14 -0.997912 -0.984652 -0.991686 0.3190140E+03
15 0.971173 0.971727 -0.989444 0.3190294E+03
16 -0.978578 0.981985 0.977042 0.3190228E+03
17 -2.994343 -1.162096 1.185820 0.3188542E+03
18 3.041764 -1.148811 -1.129645 0.3188584E+03
19 -3.112823 1.180031 -1.183402 0.3188145E+03
20 3.033949 1.196424 1.150340 0.3188514E+03
21 1.239482 -1.166800 -3.046571 0.3188498E+03
22 1.134830 1.192650 3.040564 0.3188551E+03
23 -1.201351 1.211107 -3.149955 0.3188067E+03
24 -1.124278 -1.150918 3.015591 0.3188635E+03
25 -1.206420 3.161191 -1.207904 0.3188101E+03
26 -1.135501 -2.983268 1.152101 0.3188658E+03
27 1.168199 3.043886 1.172948 0.3188440E+03
28 1.191197 -3.018181 -1.113159 0.3188733E+03
29 3.454544 -1.573241 1.513418 0.3189104E+03
30 -3.474094 -1.584541 -1.462943 0.3189404E+03
31 3.447713 1.503727 -1.484754 0.3189198E+03
32 -3.450334 1.485412 1.601353 0.3189383E+03
33 1.493025 -1.577935 3.469829 0.3189160E+03
34 1.608195 1.501414 -3.446064 0.3189328E+03
35 -1.497291 1.497589 3.450551 0.3189195E+03
36 -1.554968 -1.578680 -3.484200 0.3188672E+03
37 -1.557171 -3.503451 -1.456255 0.3189096E+03
38 -1.495656 3.432500 1.585367 0.3189271E+03
39 1.521875 -3.438823 1.527555 0.3189249E+03
40 1.581002 3.438605 -1.482588 0.3189238E+03
41 -0.249970 -3.793275 3.734469 0.3192588E+03
42 0.226349 -3.869937 -3.792132 0.3191237E+03
43 -0.135686 3.866155 -3.858526 0.3191156E+03
44 0.218374 3.772472 3.794174 0.3192564E+03
45 3.773520 -3.782238 -0.229580 0.3192506E+03
46 3.798098 3.769545 0.223029 0.3192573E+03
47 -3.875214 3.836668 -0.156631 0.3191106E+03
48 -3.765540 -3.776201 0.289544 0.3192562E+03
49 -3.886005 0.176511 -3.846075 0.3191069E+03
50 -3.722261 -0.249074 3.801185 0.3192631E+03
51 3.820527 0.209848 3.836564 0.3191251E+03
52 3.831392 -0.211664 -3.728334 0.3192596E+03
53 -0.007896 -0.016005 -0.005849 0.4276083E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -3.287937 0.058700 -3.283517 0.2110075E+00 0.7872313E+00 0.2386390E+01 0.6546472E+01 0.3381924E-02 0.3459380E+00 -0.4950682E+00 -0.1491302E+00
59 -1.748212 -1.741461 -0.554274 0.4701493E-01 0.1907386E+00 0.8823260E-01 0.2212590E+01 0.1879862E-01 0.4937419E-01 -0.5106374E-01 -0.1689546E-02
60 -2.019868 -3.053205 -0.842690 0.1579766E+00 0.6121848E+00 0.1318211E+01 0.5196589E+01 0.3546816E-01 0.2345838E+00 -0.3161215E+00 -0.8153763E-01
61 -3.039951 -2.032603 -0.848194 0.1688773E+00 0.6577184E+00 0.1528421E+01 0.5405785E+01 0.4699661E-01 0.2577649E+00 -0.3511002E+00 -0.9333532E-01
62 -3.285721 3.261741 -0.058830 0.2112442E+00 0.7881196E+00 0.2391368E+01 0.6551325E+01 0.1869142E-02 0.3464877E+00 -0.4959456E+00 -0.1494579E+00
63 -3.216963 -3.221728 0.090301 0.2359232E+00 0.8678532E+00 0.3000899E+01 0.7152390E+01 0.2256229E-02 0.4032766E+00 -0.5895898E+00 -0.1863133E+00
64 -2.859704 0.589552 -1.859243 0.1243799E+00 0.5292430E+00 0.8786100E+00 0.4035292E+01 0.2346369E-01 0.1771926E+00 -0.2220745E+00 -0.4488184E-01
67 -3.020478 0.851398 2.032299 0.1667087E+00 0.6508145E+00 0.1489546E+01 0.5346706E+01 0.4414255E-01 0.2534571E+00 -0.3442107E+00 -0.9075352E-01
69 -2.863109 1.838585 -0.604058 0.1373326E+00 0.5790043E+00 0.1076807E+01 0.4350651E+01 0.1716938E-01 0.2014610E+00 -0.2581708E+00 -0.5670988E-01
70 -3.035383 2.002848 0.868554 0.9808200E-01 0.4081727E+00 0.5142743E+00 0.3521692E+01 0.6184084E-02 0.1279229E+00 -0.1538026E+00 -0.2587972E-01
71 -2.779847 -1.820967 0.563022 0.1261968E+00 0.5285240E+00 0.8705631E+00 0.4139639E+01 0.9775397E-02 0.1792498E+00 -0.2263685E+00 -0.4711877E-01
72 -3.043666 -0.869757 -2.008976 0.9438033E-01 0.3907968E+00 0.4703038E+00 0.3449832E+01 0.9987188E-02 0.1213071E+00 -0.1449150E+00 -0.2360791E-01
73 -2.773871 -0.562638 1.819844 0.1463734E+00 0.6102781E+00 0.1195818E+01 0.4590453E+01 0.1312238E-01 0.2184402E+00 -0.2843109E+00 -0.6587071E-01
77 -3.187386 -0.077230 3.225412 0.2365728E+00 0.8704477E+00 0.3020131E+01 0.7163826E+01 0.2583355E-02 0.4048970E+00 -0.5921820E+00 -0.1872850E+00
82 -2.036043 -0.871707 -3.069397 0.1179415E+00 0.4804627E+00 0.7473780E+00 0.4068161E+01 0.6026622E-02 0.1615187E+00 -0.2029218E+00 -0.4140308E-01
84 -1.755519 -0.515854 -1.772988 0.3893648E-01 0.1664052E+00 0.6460263E-01 0.1852283E+01 0.2300606E-01 0.4057710E-01 -0.3955290E-01 0.1024206E-02
86 -1.850899 0.606984 -2.896173 0.1306917E+00 0.5491705E+00 0.9679503E+00 0.4223309E+01 0.2222130E-01 0.1881666E+00 -0.2390406E+00 -0.5087398E-01
90 -1.794219 -0.553952 2.780217 0.1284862E+00 0.5404267E+00 0.9064085E+00 0.4171610E+01 0.8043396E-02 0.1840065E+00 -0.2329063E+00 -0.4889982E-01
92 -1.731948 0.540056 1.727576 0.4738854E-01 0.1913995E+00 0.8951994E-01 0.2234231E+01 0.1551721E-01 0.4971785E-01 -0.5158584E-01 -0.1867987E-02
93 -1.983198 0.852484 3.010593 0.1380712E+00 0.5406687E+00 0.9913479E+00 0.4700963E+01 0.4410510E-01 0.1960141E+00 -0.2568611E+00 -0.6084694E-01
97 -1.807003 -2.773106 0.544852 0.1276960E+00 0.5333206E+00 0.8901393E+00 0.4183954E+01 0.9988376E-02 0.1818613E+00 -0.2303924E+00 -0.4853115E-01
99 -1.751089 1.749656 0.499855 0.3853218E-01 0.1637475E+00 0.6267476E-01 0.1849883E+01 0.1497132E-01 0.3991267E-01 -0.3888845E-01 0.1024219E-02
107 -0.886577 -3.057742 -1.986467 0.1101619E+00 0.4521750E+00 0.6532626E+00 0.3857970E+01 0.9017894E-02 0.1480491E+00 -0.1830544E+00 -0.3500531E-01
108 -0.531775 1.742124 1.734030 0.4499934E-01 0.1816679E+00 0.7895894E-01 0.2159460E+01 0.2848910E-01 0.4662401E-01 -0.4783104E-01 -0.1207033E-02
110 -0.610054 1.863545 -2.880947 0.1316225E+00 0.5578462E+00 0.9874631E+00 0.4207097E+01 0.1766567E-01 0.1907624E+00 -0.2420633E+00 -0.5130086E-01
112 -0.844447 1.991946 3.016182 0.1339789E+00 0.5189905E+00 0.9220284E+00 0.4657803E+01 0.3288636E-01 0.1872215E+00 -0.2446955E+00 -0.5747393E-01
113 0.069699 -2.923286 0.063928 0.5718322E-02 0.2275549E-01 0.7113416E-03 0.5537426E+00 0.3231803E+01 0.4317611E-02 -0.2946348E-02 0.1371263E-02
115 -0.890361 -2.042505 -3.057343 0.1386803E+00 0.5592227E+00 0.1049408E+01 0.4578464E+01 0.1964085E-01 0.1998863E+00 -0.2599670E+00 -0.6008065E-01
116 -0.552537 -1.745806 -1.755063 0.4236284E-01 0.1819840E+00 0.7893943E-01 0.1949343E+01 0.2513640E-01 0.4511190E-01 -0.4472778E-01 0.3841121E-03
117 -0.543854 -1.803703 2.783753 0.1442999E+00 0.5963183E+00 0.1150926E+01 0.4587525E+01 0.1176888E-01 0.2133708E+00 -0.2776620E+00 -0.6429120E-01
119 -0.848158 3.015817 2.030234 0.1587342E+00 0.6274578E+00 0.1350649E+01 0.5110687E+01 0.4000455E-01 0.2381905E+00 -0.3195165E+00 -0.8132604E-01
120 -0.612703 2.892630 -1.855793 0.1328624E+00 0.5605820E+00 0.1005688E+01 0.4252500E+01 0.1821766E-01 0.1927585E+00 -0.2453714E+00 -0.5261297E-01
122 -0.485021 -0.484261 -0.479511 0.1851733E+00 0.5014193E+00 0.1330531E+01 0.8267536E+01 0.3967951E-02 0.2562991E+00 -0.3872434E+00 -0.1309443E+00
123 -0.004268 0.025845 2.953699 0.5662328E-02 0.2234980E-01 0.6983008E-03 0.5546228E+00 0.2712544E+01 0.4241455E-02 -0.2895460E-02 0.1345996E-02
124 -0.475081 0.463410 0.469077 0.1836391E+00 0.4932529E+00 0.1299971E+01 0.8288685E+01 0.3591471E-02 0.2525596E+00 -0.3818059E+00 -0.1292463E+00
125 0.057175 -3.276706 -3.239840 0.2127037E+00 0.7985261E+00 0.2438418E+01 0.6540573E+01 0.4977539E-02 0.3507051E+00 -0.5017787E+00 -0.1510736E+00
127 0.465005 0.458691 -0.479345 0.1840330E+00 0.4938283E+00 0.1304520E+01 0.8308643E+01 0.3458419E-02 0.2532648E+00 -0.3830726E+00 -0.1298078E+00
130 -0.079902 -3.223518 3.192007 0.2361355E+00 0.8692754E+00 0.3008668E+01 0.7151405E+01 0.2789330E-02 0.4039017E+00 -0.5904846E+00 -0.1865829E+00
131 0.541178 -1.736992 1.732483 0.4822654E-01 0.1959595E+00 0.9392688E-01 0.2246933E+01 0.1373439E-01 0.5100609E-01 -0.5302230E-01 -0.2016207E-02
132 0.565218 -2.804810 -1.809906 0.1076933E+00 0.4692122E+00 0.6608802E+00 0.3580072E+01 0.2249898E-01 0.1481943E+00 -0.1790855E+00 -0.3089121E-01
135 0.499278 1.751900 -1.755117 0.3825711E-01 0.1620263E+00 0.6139025E-01 0.1847345E+01 0.1195647E-01 0.3947599E-01 -0.3844540E-01 0.1030589E-02
137 0.554120 1.832915 2.803338 0.1494616E+00 0.6237502E+00 0.1249342E+01 0.4650343E+01 0.7457546E-02 0.2248189E+00 -0.2937003E+00 -0.6888135E-01
139 0.850830 -2.022915 3.026934 0.1527558E+00 0.5968459E+00 0.1231534E+01 0.5039806E+01 0.3210424E-01 0.2248071E+00 -0.3004028E+00 -0.7559565E-01
140 0.590939 -1.833684 -2.823854 0.1100231E+00 0.4769265E+00 0.6913070E+00 0.3650075E+01 0.1807961E-01 0.1520218E+00 -0.1848120E+00 -0.3279019E-01
141 0.572644 2.806636 1.820621 0.1391283E+00 0.5760807E+00 0.1063921E+01 0.4468436E+01 0.1322448E-01 0.2032709E+00 -0.2625217E+00 -0.5925075E-01
142 0.862429 3.034256 -2.002052 0.1049160E+00 0.4338866E+00 0.5917941E+00 0.3706576E+01 0.5248347E-02 0.1393242E+00 -0.1701767E+00 -0.3085251E-01
143 -0.044333 3.285131 -3.275320 0.2121767E+00 0.7906732E+00 0.2412559E+01 0.6578279E+01 0.1667623E-02 0.3484984E+00 -0.4993285E+00 -0.1508301E+00
145 0.469573 -0.486468 0.469809 0.1823679E+00 0.4893173E+00 0.1278716E+01 0.8259177E+01 0.3995472E-02 0.2499428E+00 -0.3775563E+00 -0.1276135E+00
146 0.875070 2.018108 -3.031797 0.9821099E-01 0.4089339E+00 0.5153628E+00 0.3522845E+01 0.6457730E-02 0.1281811E+00 -0.1541287E+00 -0.2594763E-01
147 1.829311 -2.787956 -0.548704 0.1596131E+00 0.6633908E+00 0.1436025E+01 0.4878558E+01 0.9188671E-02 0.2454147E+00 -0.3249818E+00 -0.7956704E-01
150 1.823711 2.803474 0.572059 0.1328494E+00 0.5510529E+00 0.9633804E+00 0.4325328E+01 0.1113309E-01 0.1911540E+00 -0.2445448E+00 -0.5339077E-01
151 1.743027 -0.536903 1.745234 0.4221515E-01 0.1816936E+00 0.7858572E-01 0.1941128E+01 0.1384682E-01 0.4497769E-01 -0.4453200E-01 0.4456955E-03
152 1.726622 0.531732 -1.748531 0.4601186E-01 0.1851256E+00 0.8312846E-01 0.2199192E+01 0.1673319E-01 0.4781786E-01 -0.4935434E-01 -0.1536477E-02
153 2.004023 -3.004905 0.855080 0.1297033E+00 0.5027124E+00 0.8579738E+00 0.4555598E+01 0.3103377E-01 0.1792085E+00 -0.2327390E+00 -0.5353044E-01
154 1.742548 -1.736416 0.529864 0.4662762E-01 0.1890085E+00 0.8643063E-01 0.2202270E+01 0.2051440E-01 0.4884507E-01 -0.5043802E-01 -0.1592950E-02
155 2.032074 3.016491 -0.842635 0.1584544E+00 0.6268973E+00 0.1347427E+01 0.5100238E+01 0.3853347E-01 0.2377048E+00 -0.3186852E+00 -0.8098045E-01
157 1.736007 1.734785 -0.539331 0.4348154E-01 0.1744589E+00 0.7210584E-01 0.2123709E+01 0.2466146E-01 0.4451397E-01 -0.4541322E-01 -0.8992549E-03
158 1.810956 0.580048 2.816019 0.1193839E+00 0.5153900E+00 0.8197629E+00 0.3870081E+01 0.1782750E-01 0.1690067E+00 -0.2091659E+00 -0.4015921E-01
159 2.037706 0.857167 -3.028472 0.1660977E+00 0.6453610E+00 0.1473493E+01 0.5358995E+01 0.4042868E-01 0.2516637E+00 -0.3419873E+00 -0.9032350E-01
160 2.809497 0.582358 1.822164 0.1206763E+00 0.5202953E+00 0.8389781E+00 0.3903010E+01 0.1709960E-01 0.1713291E+00 -0.2125844E+00 -0.4125530E-01
162 2.804114 1.832587 0.560708 0.1486568E+00 0.6213396E+00 0.1236738E+01 0.4626564E+01 0.8092134E-02 0.2233344E+00 -0.2913339E+00 -0.6799951E-01
163 3.020550 1.991325 -0.841345 0.1425005E+00 0.5519506E+00 0.1056005E+01 0.4853709E+01 0.3687338E-01 0.2036171E+00 -0.2692465E+00 -0.6562944E-01
164 2.805070 -1.801513 -0.557632 0.1471569E+00 0.6057699E+00 0.1196469E+01 0.4665948E+01 0.1399327E-01 0.2187321E+00 -0.2860217E+00 -0.6728963E-01
165 3.024192 -2.020601 0.850934 0.1459015E+00 0.5754013E+00 0.1121676E+01 0.4842563E+01 0.2798357E-01 0.2120009E+00 -0.2801515E+00 -0.6815060E-01
166 2.964527 0.026577 0.001846 0.5501381E-02 0.2171126E-01 0.6515383E-03 0.5441446E+00 0.3293406E+01 0.4110796E-02 -0.2793777E-02 0.1317019E-02
167 3.030522 -0.883639 2.010359 0.1181346E+00 0.4833538E+00 0.7567944E+00 0.4054864E+01 0.1202101E-01 0.1622229E+00 -0.2036073E+00 -0.4138443E-01
168 3.234462 3.216697 0.068630 0.2363970E+00 0.8638407E+00 0.2999654E+01 0.7209682E+01 0.5829522E-02 0.4034742E+00 -0.5909881E+00 -0.1875140E+00
170 3.242838 -0.060054 -3.201161 0.2363572E+00 0.8675708E+00 0.3008273E+01 0.7176671E+01 0.1854527E-02 0.4040231E+00 -0.5911534E+00 -0.1871304E+00
171 2.795171 -0.555083 -1.808354 0.1244737E+00 0.5203407E+00 0.8401333E+00 0.4109490E+01 0.6715963E-02 0.1758207E+00 -0.2215563E+00 -0.4573556E-01
172 3.246947 0.060958 3.258412 0.2128208E+00 0.7986340E+00 0.2439893E+01 0.6545690E+01 0.2059529E-02 0.3509228E+00 -0.5021870E+00 -0.1512643E+00
173 3.009055 0.850826 -1.988125 0.1292098E+00 0.5097510E+00 0.8625382E+00 0.4464237E+01 0.3605839E-01 0.1797772E+00 -0.2321167E+00 -0.5233948E-01
174 3.219969 -3.216805 -0.079024 0.2353343E+00 0.8637244E+00 0.2979194E+01 0.7156708E+01 0.5149894E-02 0.4015134E+00 -0.5870957E+00 -0.1855823E+00
175 -1.856626 2.885475 -0.616286 0.1313243E+00 0.5548912E+00 0.9827695E+00 0.4213538E+01 0.1918439E-01 0.1899008E+00 -0.2410789E+00 -0.5117803E-01
176 -2.010752 3.023729 0.861079 0.1032096E+00 0.4266466E+00 0.5701097E+00 0.3667851E+01 0.7283873E-02 0.1363109E+00 -0.1659602E+00 -0.2964929E-01
177 -0.550128 -2.766342 1.804678 0.1440409E+00 0.6064846E+00 0.1164363E+01 0.4497139E+01 0.1370684E-01 0.2147243E+00 -0.2778275E+00 -0.6310318E-01
178 0.068059 3.221034 3.227694 0.2361619E+00 0.8648861E+00 0.2998026E+01 0.7189037E+01 0.6284725E-02 0.4032184E+00 -0.5902153E+00 -0.1869969E+00
179 0.864074 -3.007008 1.997674 0.1402266E+00 0.5483833E+00 0.1023842E+01 0.4756048E+01 0.4675271E-01 0.2000696E+00 -0.2630434E+00 -0.6297379E-01
180 1.997012 -0.885320 3.040838 0.1134013E+00 0.4668800E+00 0.6967598E+00 0.3921369E+01 0.1034449E-01 0.1540970E+00 -0.1914741E+00 -0.3737703E-01
181 1.847480 -0.569216 -2.815538 0.1589203E+00 0.6565311E+00 0.1415460E+01 0.4893919E+01 0.1073349E-01 0.2432972E+00 -0.3224617E+00 -0.7916448E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.712650 0.551649 -0.554958 0.7856280E-02 0.2908137E-01 0.6783563E-03 0.7356871E+00 -0.1451819E+01 0.5738345E-02 -0.4206347E-02 0.1531998E-02
56 -1.662237 -0.550162 0.541200 0.8755468E-02 0.3396368E-01 0.9406074E-03 0.7546241E+00 -0.1470654E+01 0.6728522E-02 -0.4966124E-02 0.1762398E-02
57 0.518435 -1.672035 -0.553982 0.8757030E-02 0.3347883E-01 0.9284508E-03 0.7657806E+00 -0.1490434E+01 0.6648031E-02 -0.4926355E-02 0.1721676E-02
58 1.677184 0.530804 0.546488 0.8257881E-02 0.3156239E-01 0.8010899E-03 0.7365873E+00 -0.1454657E+01 0.6229085E-02 -0.4567571E-02 0.1661514E-02
65 -1.736627 -1.745754 1.765428 0.1249070E-01 0.6262716E-01 0.2603933E-02 0.7398811E+00 -0.1247535E+01 0.1236855E-01 -0.9080318E-02 0.3288236E-02
66 -2.973203 -0.150280 -0.148466 0.5002277E-02 0.1975733E-01 0.4390749E-03 0.5103066E+00 -0.2817497E+01 0.3712984E-02 -0.2486635E-02 0.1226348E-02
68 -1.075985 -2.214400 -1.404326 0.2539240E-01 0.9680893E-01 0.1154757E-01 0.1561483E+01 -0.2580411E+01 0.2243338E-01 -0.2066454E-01 0.1768848E-02
74 -0.570126 1.729133 -0.571350 0.7284250E-02 0.2661895E-01 0.5543168E-03 0.7085932E+00 -0.1423471E+01 0.5222409E-02 -0.3790080E-02 0.1432329E-02
76 -2.210904 -1.007072 -1.478577 0.2470618E-01 0.9458585E-01 0.9986534E-02 0.1526850E+01 -0.2080550E+01 0.2178174E-01 -0.1991702E-01 0.1864720E-02
78 -0.574257 0.556340 -1.734086 0.7436407E-02 0.2724607E-01 0.5863844E-03 0.7165524E+00 -0.1434317E+01 0.5354479E-02 -0.3897442E-02 0.1457037E-02
79 0.548200 0.522141 1.681273 0.8327883E-02 0.3192052E-01 0.8160363E-03 0.7386425E+00 -0.1450108E+01 0.6302497E-02 -0.4624864E-02 0.1677633E-02
81 -0.089528 3.016297 0.063862 0.4783308E-02 0.1859561E-01 0.4336327E-03 0.5032109E+00 -0.9801564E+01 0.3489164E-02 -0.2329427E-02 0.1159738E-02
83 -0.151488 0.168174 2.955418 0.5634510E-02 0.2299560E-01 0.6028623E-03 0.5346407E+00 -0.2963471E+01 0.4344866E-02 -0.2940832E-02 0.1404034E-02
85 0.212513 -0.184769 2.951696 0.5585518E-02 0.2250094E-01 0.5461843E-03 0.5384989E+00 -0.2318456E+01 0.4255021E-02 -0.2884806E-02 0.1370215E-02
87 -1.805831 1.817547 -1.816391 0.1086493E-01 0.4773393E-01 0.1523680E-02 0.7694211E+00 -0.1249852E+01 0.9485967E-02 -0.7038452E-02 0.2447515E-02
88 -1.433732 -1.068302 -2.206390 0.2519692E-01 0.9405225E-01 0.1173192E-01 0.1586681E+01 -0.3331524E+01 0.2189333E-01 -0.2027360E-01 0.1619732E-02
89 1.764494 1.775006 1.772869 0.1197052E-01 0.5836872E-01 0.2261619E-02 0.7395284E+00 -0.1246175E+01 0.1152668E-01 -0.8461171E-02 0.3065505E-02
91 -1.171064 1.274839 2.187451 0.2772097E-01 0.1118497E+00 0.1796323E-01 0.1564320E+01 -0.6268291E+01 0.2593199E-01 -0.2390154E-01 0.2030444E-02
94 -0.079909 -0.085673 -3.002022 0.4512636E-02 0.1720339E-01 0.3549955E-03 0.4936091E+00 -0.4661595E+01 0.3221054E-02 -0.2141261E-02 0.1079793E-02
95 -2.193701 1.466989 1.006213 0.2470463E-01 0.9416340E-01 0.1001992E-01 0.1533540E+01 -0.2122706E+01 0.2171070E-01 -0.1988056E-01 0.1830145E-02
96 -1.470319 2.182318 0.999204 0.2537137E-01 0.9721518E-01 0.1100714E-01 0.1552812E+01 -0.2243856E+01 0.2249240E-01 -0.2068101E-01 0.1811395E-02
98 -0.197419 -2.937666 -0.208854 0.5574967E-02 0.2258374E-01 0.5197517E-03 0.5348365E+00 -0.1971938E+01 0.4267233E-02 -0.2888529E-02 0.1378703E-02
102 -0.539288 -1.654379 0.523078 0.9154973E-02 0.3561067E-01 0.1048066E-02 0.7752852E+00 -0.1487554E+01 0.7085462E-02 -0.5268257E-02 0.1817205E-02
105 -0.529548 -0.532957 1.664154 0.8864030E-02 0.3445316E-01 0.9568662E-03 0.7593398E+00 -0.1457199E+01 0.6832261E-02 -0.5051234E-02 0.1781028E-02
106 2.190946 -1.069291 1.418576 0.2638690E-01 0.1015770E+00 0.1313661E-01 0.1586590E+01 -0.2843383E+01 0.2364456E-01 -0.2189485E-01 0.1749705E-02
121 0.536811 -0.582199 -1.692652 0.8092512E-02 0.3070885E-01 0.7618299E-03 0.7319620E+00 -0.1459455E+01 0.6054714E-02 -0.4432214E-02 0.1622500E-02
126 1.676906 -0.535716 -0.534227 0.8599850E-02 0.3335548E-01 0.8895063E-03 0.7457571E+00 -0.1447806E+01 0.6595709E-02 -0.4852548E-02 0.1743162E-02
128 1.296530 -2.190972 1.174674 0.2839391E-01 0.1149727E+00 0.1902787E-01 0.1583898E+01 -0.6404397E+01 0.2674982E-01 -0.2475647E-01 0.1993350E-02
129 0.170466 -2.918390 0.166811 0.5707817E-02 0.2333454E-01 0.6379402E-03 0.5383491E+00 -0.3775916E+01 0.4412512E-02 -0.2991389E-02 0.1421123E-02
133 0.546603 1.683056 0.533905 0.8139442E-02 0.3147577E-01 0.7828927E-03 0.7210431E+00 -0.1434627E+01 0.6191603E-02 -0.4514263E-02 0.1677340E-02
134 1.004793 2.182003 -1.460897 0.2508315E-01 0.9588850E-01 0.1087881E-01 0.1544603E+01 -0.2324138E+01 0.2215265E-01 -0.2033318E-01 0.1819473E-02
136 1.004355 1.472500 -2.195570 0.2472607E-01 0.9432387E-01 0.1011809E-01 0.1533146E+01 -0.2146984E+01 0.2174616E-01 -0.1991134E-01 0.1834812E-02
138 1.782822 -1.762737 -1.755924 0.1187582E-01 0.5806373E-01 0.2246036E-02 0.7336369E+00 -0.1257036E+01 0.1145219E-01 -0.8388453E-02 0.3063741E-02
144 2.010879 2.010307 -2.006748 0.1185535E-01 0.5423010E-01 0.1596912E-02 0.7832436E+00 -0.1069969E+01 0.1080816E-01 -0.8058791E-02 0.2749368E-02
149 2.967444 0.155439 -0.131392 0.5482503E-02 0.2226212E-01 0.5766089E-03 0.5276485E+00 -0.3344705E+01 0.4199794E-02 -0.2834058E-02 0.1365736E-02
156 2.960064 -0.169336 0.202760 0.5445679E-02 0.2186760E-01 0.5281763E-03 0.5311682E+00 -0.2538071E+01 0.4128574E-02 -0.2790248E-02 0.1338326E-02
161 2.183546 1.223899 -1.219265 0.2743155E-01 0.1115549E+00 0.1813307E-01 0.1541257E+01 -0.7991496E+01 0.2575644E-01 -0.2362415E-01 0.2132296E-02
169 1.416267 -1.067907 2.198665 0.2594918E-01 0.9925468E-01 0.1219531E-01 0.1579070E+01 -0.2602747E+01 0.2307287E-01 -0.2133207E-01 0.1740802E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
75 -2.360963 0.009410 -0.019785 0.4327417E-02 0.1729283E-01 0.1401899E-03 0.4579257E+00 -0.2907457E+00 0.3212090E-02 -0.2100972E-02 0.1111118E-02
80 -1.124283 1.153030 -1.153011 0.4596006E-02 0.1618071E-01 0.9662943E-04 0.5410655E+00 -0.1250382E+00 0.3061570E-02 -0.2077961E-02 0.9836083E-03
100 2.316831 0.012206 0.013563 0.4565045E-02 0.1852910E-01 0.1542033E-03 0.4671978E+00 -0.2981051E+00 0.3448881E-02 -0.2265487E-02 0.1183393E-02
101 -0.021898 2.377634 -0.031574 0.4036766E-02 0.1599545E-01 0.1158031E-03 0.4408993E+00 -0.2442669E+00 0.2959757E-02 -0.1920652E-02 0.1039105E-02
103 -1.116104 -1.103077 1.117474 0.5299594E-02 0.2076570E-01 0.1564528E-03 0.5345696E+00 -0.1006164E+00 0.3923480E-02 -0.2655534E-02 0.1267945E-02
104 -0.026134 -0.006037 -2.412887 0.3962911E-02 0.1552396E-01 0.1138501E-03 0.4405222E+00 -0.2140007E+00 0.2872271E-02 -0.1863551E-02 0.1008720E-02
109 0.020782 0.008635 2.306537 0.4691427E-02 0.1905722E-01 0.1627084E-03 0.4754031E+00 -0.3023525E+00 0.3553697E-02 -0.2343090E-02 0.1210607E-02
111 1.113857 1.116539 1.113178 0.4915511E-02 0.1877553E-01 0.1287027E-03 0.5215573E+00 -0.1221223E+00 0.3537277E-02 -0.2380671E-02 0.1156606E-02
114 -0.011522 -2.306973 -0.028695 0.4814211E-02 0.1964818E-01 0.1788288E-03 0.4813924E+00 -0.3609698E+00 0.3668801E-02 -0.2425556E-02 0.1243245E-02
118 1.113515 -1.112722 -1.142909 0.5048549E-02 0.1929363E-01 0.1356275E-03 0.5306525E+00 -0.1670131E+00 0.3642197E-02 -0.2460987E-02 0.1181210E-02
148 1.957240 1.962236 -1.959691 0.1184744E-01 0.5391950E-01 0.1386279E-02 0.7868793E+00 -0.9131961E+00 0.1075442E-01 -0.8028969E-02 0.2725452E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.381336 2.383053 30
2 117 1 24 1.930044 1.930474 27
3 177 1 26 1.929564 1.930014 28
4 139 1 33 1.918712 1.919226 27
5 179 1 39 1.951689 1.952284 27
6 130 1 41 1.749492 1.749501 24
7 116 2 14 2.426603 2.428584 30
8 140 2 21 2.028392 2.028583 28
9 132 2 28 2.038379 2.038598 26
10 115 2 36 1.952543 1.952863 26
11 107 2 37 2.039308 2.039623 26
12 125 2 42 1.789998 1.790010 26
13 135 3 15 2.469228 2.471313 31
14 110 3 23 1.962972 1.963162 27
15 120 3 25 1.959419 1.959608 27
16 146 3 34 2.084285 2.084594 25
17 142 3 40 2.059597 2.059895 30
18 143 3 43 1.791165 1.791172 24
19 108 4 16 2.409550 2.411478 31
20 137 4 22 1.917445 1.917812 28
21 141 4 27 1.943339 1.943784 28
22 112 4 35 1.969918 1.970480 27
23 119 4 38 1.903069 1.903580 27
24 178 4 44 1.749553 1.749566 26
25 154 5 13 2.395110 2.396796 27
26 164 5 18 1.922296 1.922714 25
27 147 5 28 1.891949 1.892254 25
28 165 5 29 1.936873 1.937428 27
29 153 5 39 1.983400 1.983957 24
30 174 5 45 1.750895 1.750903 23
31 157 6 15 2.425051 2.426676 27
32 162 6 20 1.919195 1.919567 26
33 150 6 27 1.961406 1.961837 27
34 163 6 31 1.945429 1.945981 25
35 155 6 40 1.903446 1.903956 25
36 168 6 46 1.749211 1.749224 27
37 99 7 16 2.465964 2.467968 31
38 69 7 19 1.947016 1.947211 24
39 175 7 25 1.963745 1.963924 28
40 70 7 32 2.084862 2.085164 25
41 176 7 38 2.066589 2.066880 30
42 62 7 47 1.792826 1.792833 24
43 59 8 14 2.391217 2.393077 27
44 71 8 17 1.981150 1.981552 24
45 97 8 26 1.977683 1.978095 27
46 61 8 30 1.878648 1.879082 24
47 60 8 37 1.904968 1.905441 24
48 63 8 48 1.749848 1.749858 21
49 84 9 14 2.459992 2.462011 31
50 64 9 19 1.985287 1.985452 25
51 86 9 23 1.966007 1.966188 28
52 72 9 30 2.100423 2.100733 27
53 82 9 36 2.015826 2.016165 25
54 54 9 49 1.793266 1.793272 23
55 92 10 16 2.389280 2.391115 30
56 73 10 17 1.923136 1.923593 25
57 90 10 24 1.974669 1.975091 26
58 67 10 32 1.883860 1.884290 24
59 93 10 35 1.957281 1.957889 29
60 77 10 50 1.748778 1.748786 21
61 151 11 13 2.427653 2.429583 27
62 160 11 20 1.993976 1.994237 25
63 158 11 22 1.998295 1.998554 25
64 167 11 29 2.013963 2.014319 27
65 180 11 33 2.028871 2.029175 27
66 172 11 51 1.789787 1.789789 24
67 152 12 15 2.401194 2.403074 27
68 171 12 18 1.987589 1.988014 26
69 181 12 21 1.892716 1.893038 26
70 173 12 31 1.983283 1.983895 29
71 159 12 34 1.885406 1.885830 24
72 170 12 52 1.749202 1.749212 23
73 145 13 53 1.706858 1.706861 21
74 122 14 53 1.700083 1.700090 22
75 127 15 53 1.703422 1.703427 21
76 124 16 53 1.704196 1.704202 22
77 166 18 20 3.270859 3.275099 35
78 123 22 24 3.255228 3.259625 35
79 113 26 28 3.247483 3.254888 35

Timing

Factor
Cpu 236729.34
System 423.78
Elapsed 238466.08


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