GENERAL INFO

Title: /PTaW P01Ta02W07O31-3H-iso-3601
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116096
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O31PTa2W7
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: -2
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 0.35
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -318.0705 eV
Kinetic Energy 318.4822 eV
Coulomb (Steric+OrbInt) Energy -47.5015 eV
XC Energy -311.4953 eV
Solvation -6.5141 eV
Total Bonding Energy -365.0992 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049696
Orthogonalized Fragments: 0.00041120586359
SCF: 0.00031417844168

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
-14.27414665 -13.20589643 -17.76875138 26.34151645

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.37230563 3.19307675 -8.85170326 6.01158646 -12.06639896 -5.63928082

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.671096 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.904 40.829 206.142 295.875
Internal Energy (kcal.mol-1): 0.889 0.889 116.445 118.223
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 178.351 184.313
G (kJ.mol-1 // kcal.mol-1) -35098.7 // -8388.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.389127 -2.367957 2.844200
W 0.019877 2.313357 -2.519480
W 2.342422 -2.544640 0.051328
W 2.425928 2.755321 0.030906
W -2.374053 2.749331 0.396894
W -2.531866 0.028057 2.444104
W 2.820780 0.347991 -2.370419
O 3.468620 -3.799360 -0.283370
O 3.561882 4.045896 0.176954
O -3.596490 3.879167 -0.057061
O 0.839961 -0.919403 0.928639
O -0.956992 -0.843847 -0.963638
O 0.929629 0.910988 -0.831199
O -0.903556 0.922571 0.934302
O -3.138821 -1.101141 0.998533
O 2.736404 -1.223698 -1.355484
O 4.163966 0.235044 3.571894
O 3.151226 1.374219 1.108213
O 0.188772 3.645006 4.126013
O 1.379663 1.208640 3.186961
O -1.124720 0.958308 -3.247626
O -1.180405 -1.326918 2.841973
O -1.316564 2.710334 -1.182847
O -0.215144 3.529648 -3.705391
O 1.165420 3.181590 1.291481
O 0.866338 -3.147818 -1.044752
O 3.325000 -1.533473 1.323727
O 3.993046 -0.031084 -3.576719
O 3.567254 1.690584 -1.434063
O -3.374278 1.521555 1.384090
O 1.725380 -1.433143 3.604502
O 1.515657 1.254705 -3.346282
O -1.549367 1.355162 3.405640
O -3.768910 -0.303000 3.589303
O -1.454273 3.590203 1.685654
O 1.320859 -3.373083 1.576084
O 1.395717 3.294227 -1.514398
O 0.003438 -3.574104 4.015244
Ta 0.001503 2.473924 2.828533
Ta 2.797381 0.030826 2.486845
P -0.090952 -0.059809 -0.047793
H -1.508910 1.166292 -4.124260
H -3.953495 -1.596403 1.223100
H 1.077045 -3.975369 -1.524736

Total CPs

Type CP Number
3,-3 44
3,+1 24
3,-1 61
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 0.389127 -2.367957 2.844200 0.4361416E+07
2 0.019877 2.313357 -2.519480 0.4361414E+07
3 2.342422 -2.544640 0.051328 0.4361414E+07
4 2.425928 2.755321 0.030906 0.4361415E+07
5 -2.374053 2.749331 0.396894 0.4361416E+07
6 -2.531866 0.028057 2.444104 0.4361414E+07
7 2.820780 0.347991 -2.370419 0.4361416E+07
8 3.468620 -3.799360 -0.283370 0.3194326E+03
9 3.561882 4.045896 0.176954 0.3193966E+03
10 -3.596490 3.879167 -0.057061 0.3194029E+03
11 0.839961 -0.919403 0.928639 0.3187692E+03
12 -0.956992 -0.843847 -0.963638 0.3190500E+03
13 0.929629 0.910988 -0.831199 0.3187935E+03
14 -0.903556 0.922571 0.934302 0.3187669E+03
15 -3.138821 -1.101141 0.998533 0.3187863E+03
16 2.736404 -1.223698 -1.355484 0.3188008E+03
17 4.163966 0.235044 3.571894 0.3192516E+03
18 3.151226 1.374219 1.108213 0.3188512E+03
19 0.188772 3.645006 4.126013 0.3192481E+03
20 1.379663 1.208640 3.186961 0.3188378E+03
21 -1.124720 0.958308 -3.247626 0.3187687E+03
22 -1.180405 -1.326918 2.841973 0.3187970E+03
23 -1.316564 2.710334 -1.182847 0.3187936E+03
24 -0.215144 3.529648 -3.705391 0.3194617E+03
25 1.165420 3.181590 1.291481 0.3189084E+03
26 0.866338 -3.147818 -1.044752 0.3187943E+03
27 3.325000 -1.533473 1.323727 0.3189554E+03
28 3.993046 -0.031084 -3.576719 0.3194046E+03
29 3.567254 1.690584 -1.434063 0.3190969E+03
30 -3.374278 1.521555 1.384090 0.3189863E+03
31 1.725380 -1.433143 3.604502 0.3190641E+03
32 1.515657 1.254705 -3.346282 0.3189805E+03
33 -1.549367 1.355162 3.405640 0.3189461E+03
34 -3.768910 -0.303000 3.589303 0.3194367E+03
35 -1.454273 3.590203 1.685654 0.3190969E+03
36 1.320859 -3.373083 1.576084 0.3189821E+03
37 1.395717 3.294227 -1.514398 0.3189702E+03
38 0.003438 -3.574104 4.015244 0.3194016E+03
39 0.001503 2.473924 2.828533 0.3882646E+07
40 2.797381 0.030826 2.486845 0.3882646E+07
41 -0.090952 -0.059809 -0.047793 0.2439642E+04
42 -1.508910 1.166292 -4.124260 0.4573758E+00
43 -3.953495 -1.596403 1.223100 0.4598214E+00
44 1.077045 -3.975369 -1.524736 0.4604103E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.573093 1.535011 -0.544717 0.1064665E-01 0.4598238E-01 0.1667538E-02 0.7721643E+00 -0.1424719E+01 0.9143145E-02 -0.6790694E-02 0.2352450E-02
50 -0.866786 1.428467 2.156645 0.2373692E-01 0.8920337E-01 0.8776383E-02 0.1514512E+01 -0.2039161E+01 0.2049638E-01 -0.1869191E-01 0.1804467E-02
53 -0.569198 0.546258 -1.839322 0.7168660E-02 0.2985673E-01 0.7376505E-03 0.6151310E+00 -0.1475890E+01 0.5741363E-02 -0.4018544E-02 0.1722819E-02
55 0.031262 0.020165 2.860905 0.3513667E-02 0.1378928E-01 0.1645369E-03 0.4058254E+00 -0.1437837E+01 0.2531382E-02 -0.1615443E-02 0.9159384E-03
58 -0.928871 2.181667 1.564182 0.1886504E-01 0.6387389E-01 0.4043766E-02 0.1442290E+01 -0.1765994E+01 0.1448418E-01 -0.1299988E-01 0.1484295E-02
60 1.552495 -0.596153 -0.547185 0.9428621E-02 0.4015434E-01 0.1262862E-02 0.7221504E+00 -0.1421638E+01 0.7900618E-02 -0.5762651E-02 0.2137967E-02
63 0.517932 1.782930 0.609787 0.6940568E-02 0.2749094E-01 0.5620429E-03 0.6330170E+00 -0.1372757E+01 0.5306916E-02 -0.3741097E-02 0.1565819E-02
67 1.135309 -2.120239 1.202876 0.2810665E-01 0.1136864E+00 0.1811426E-01 0.1574901E+01 -0.5432183E+01 0.2640793E-01 -0.2439427E-01 0.2013666E-02
69 0.392352 -1.789138 -0.559963 0.7427869E-02 0.3322048E-01 0.9789627E-03 0.5865625E+00 -0.1579406E+01 0.6348659E-02 -0.4392197E-02 0.1956461E-02
71 -0.003260 2.773429 0.020268 0.3811569E-02 0.1552817E-01 0.2145987E-03 0.4127298E+00 -0.1461066E+01 0.2855067E-02 -0.1828092E-02 0.1026975E-02
72 1.844714 1.875803 1.845104 0.1103317E-01 0.5066024E-01 0.1744093E-02 0.7437831E+00 -0.1276100E+01 0.1001338E-01 -0.7361706E-02 0.2651677E-02
76 2.004321 1.939972 -1.913176 0.1236264E-01 0.5243800E-01 0.1681191E-02 0.8685989E+00 -0.1149669E+01 0.1063748E-01 -0.8165465E-02 0.2472017E-02
78 1.364727 2.098260 -0.897110 0.2854690E-01 0.1101503E+00 0.1581198E-01 0.1668114E+01 -0.3092277E+01 0.2601435E-01 -0.2449113E-01 0.1523224E-02
79 2.811883 -0.022533 0.007669 0.3532846E-02 0.1418805E-01 0.1629103E-03 0.3980139E+00 -0.1340915E+01 0.2599969E-02 -0.1652925E-02 0.9470444E-03
83 1.526530 -0.918696 2.174789 0.1751480E-01 0.5913750E-01 0.3453461E-02 0.1376445E+01 -0.1769565E+01 0.1324790E-01 -0.1171142E-01 0.1536478E-02
84 1.991368 -1.895809 2.033108 0.1205502E-01 0.4910229E-01 0.1539286E-02 0.8894563E+00 -0.1191788E+01 0.1000348E-01 -0.7731386E-02 0.2272093E-02
89 0.578205 0.561392 1.796640 0.6327598E-02 0.2399690E-01 0.4306926E-03 0.6216169E+00 -0.1377989E+01 0.4621020E-02 -0.3242815E-02 0.1378205E-02
92 -0.595687 -0.544148 1.625032 0.9651037E-02 0.4165774E-01 0.1331749E-02 0.7236704E+00 -0.1401647E+01 0.8199059E-02 -0.5983684E-02 0.2215375E-02
93 -2.119390 1.114045 1.260416 0.2848886E-01 0.1125780E+00 0.1722201E-01 0.1626615E+01 -0.3943481E+01 0.2639304E-01 -0.2464159E-01 0.1751455E-02
104 2.064619 -0.808159 1.465827 0.2223509E-01 0.8205442E-01 0.7273347E-02 0.1476531E+01 -0.1974816E+01 0.1872390E-01 -0.1693420E-01 0.1789705E-02
106 1.300298 1.040348 -2.049003 0.2730535E-01 0.1080131E+00 0.1658716E-01 0.1579610E+01 -0.6018702E+01 0.2511128E-01 -0.2321930E-01 0.1891983E-02
107 -1.815537 -0.546767 0.482422 0.7329324E-02 0.3231353E-01 0.9284645E-03 0.5897510E+00 -0.1584085E+01 0.6179627E-02 -0.4280872E-02 0.1898755E-02
111 1.758400 0.510939 0.634044 0.6650543E-02 0.2577246E-01 0.4944116E-03 0.6288579E+00 -0.1373302E+01 0.4970710E-02 -0.3498306E-02 0.1472404E-02
112 2.197184 1.423053 -0.996960 0.2007703E-01 0.7023979E-01 0.5667338E-02 0.1454998E+01 -0.2223975E+01 0.1596491E-01 -0.1436988E-01 0.1595034E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.202398 -0.150434 3.064590 0.2565898E+00 0.9502753E+00 0.3629660E+01 0.7513275E+01 0.5249691E-02 0.4558658E+00 -0.6741629E+00 -0.2182970E+00
47 -1.683911 0.464370 1.651337 0.4894918E-01 0.1855598E+00 0.8980137E-01 0.2432418E+01 0.1828500E-01 0.4973326E-01 -0.5307657E-01 -0.3343311E-02
48 -2.954578 0.821243 1.875240 0.1191493E+00 0.4550005E+00 0.7118464E+00 0.4369386E+01 0.6093447E-02 0.1586698E+00 -0.2035895E+00 -0.4491966E-01
49 -1.994637 0.738835 2.938916 0.1545971E+00 0.6299636E+00 0.1318228E+01 0.4871170E+01 0.3723355E-01 0.2328548E+00 -0.3082186E+00 -0.7536386E-01
51 -1.805279 2.719074 -0.442233 0.1518219E+00 0.6531493E+00 0.1343762E+01 0.4558529E+01 0.2135416E-01 0.2329166E+00 -0.3025458E+00 -0.6962923E-01
52 -1.874226 3.195529 1.092280 0.2102452E+00 0.7723449E+00 0.2372082E+01 0.6632522E+01 0.3913933E-01 0.3421656E+00 -0.4912449E+00 -0.1490794E+00
57 -1.610040 1.793792 0.645774 0.4709957E-01 0.1806223E+00 0.8207685E-01 0.2343528E+01 0.3552368E-01 0.4774093E-01 -0.5032629E-01 -0.2585364E-02
59 -0.819648 1.876287 3.119347 0.1225122E+00 0.4990600E+00 0.8223649E+00 0.4172787E+01 0.1318364E-01 0.1699463E+00 -0.2151276E+00 -0.4518130E-01
61 -0.445953 1.666596 1.845913 0.2922571E-01 0.1126283E+00 0.2817397E-01 0.1696579E+01 0.9687205E-01 0.2673317E-01 -0.2530926E-01 0.1423910E-02
62 1.553690 -1.696200 0.477574 0.5029183E-01 0.1915958E+00 0.9656807E-01 0.2464467E+01 0.1710697E-01 0.5160686E-01 -0.5531477E-01 -0.3707910E-02
64 0.014070 -1.985285 -0.986741 0.8941575E-02 0.3787176E-01 0.2615462E-02 0.7008972E+00 0.1975079E+00 0.7417970E-02 -0.5367998E-02 0.2049971E-02
66 0.888983 -2.890584 2.155524 0.1726742E+00 0.6702974E+00 0.1616426E+01 0.5504585E+01 0.5644015E-01 0.2654541E+00 -0.3633339E+00 -0.9787977E-01
68 0.179976 -3.021649 3.478158 0.2520682E+00 0.9225021E+00 0.3437898E+01 0.7513502E+01 0.3519422E-02 0.4425513E+00 -0.6544770E+00 -0.2119257E+00
70 0.594748 -1.615906 1.844738 0.4269692E-01 0.1637652E+00 0.6504944E-01 0.2194754E+01 0.4821816E-01 0.4227021E-01 -0.4359912E-01 -0.1328913E-02
73 0.753462 2.814648 -1.972050 0.1347339E+00 0.5465755E+00 0.9765138E+00 0.4464343E+01 0.4630531E-01 0.1927668E+00 -0.2488897E+00 -0.5612290E-01
74 0.615636 2.837096 2.012743 0.1022934E+00 0.4480027E+00 0.6013800E+00 0.3441478E+01 0.4895859E-01 0.1389084E+00 -0.1658162E+00 -0.2690776E-01
75 2.039281 0.653943 2.850491 0.1282906E+00 0.5445375E+00 0.9464020E+00 0.4129618E+01 0.4661589E-01 0.1844534E+00 -0.2327724E+00 -0.4831902E-01
77 1.646967 1.800869 -0.399481 0.3595615E-01 0.1317440E+00 0.4049996E-01 0.2048822E+01 0.1252347E+00 0.3320401E-01 -0.3347201E-01 -0.2680006E-03
80 2.768618 -0.487929 -1.821614 0.1634666E+00 0.7004410E+00 0.1560938E+01 0.4807913E+01 0.2938578E-01 0.2570593E+00 -0.3390084E+00 -0.8194907E-01
82 2.221356 -0.743646 3.052711 0.8486985E-01 0.3672765E+00 0.3932677E+00 0.3075217E+01 0.4837530E-01 0.1082734E+00 -0.1247276E+00 -0.1645424E-01
85 3.455782 0.142551 -3.024129 0.2524638E+00 0.9184343E+00 0.3434032E+01 0.7566535E+01 0.5017041E-02 0.4426293E+00 -0.6556500E+00 -0.2130207E+00
86 3.534860 0.141137 3.072645 0.2330680E+00 0.8387850E+00 0.2862195E+01 0.7251595E+01 0.5404114E-02 0.3932362E+00 -0.5767761E+00 -0.1835399E+00
87 2.971411 0.745524 1.750938 0.1307347E+00 0.5716994E+00 0.1018501E+01 0.4059105E+01 0.1722930E-01 0.1919744E+00 -0.2410239E+00 -0.4904954E-01
88 3.000552 2.180657 -0.742195 0.8540545E-01 0.3454367E+00 0.3551492E+00 0.3304107E+01 0.2645349E-01 0.1051294E+00 -0.1238997E+00 -0.1877026E-01
90 3.213604 1.071758 -1.861203 0.2062571E+00 0.7699031E+00 0.2307297E+01 0.6444541E+01 0.5259096E-01 0.3350535E+00 -0.4776312E+00 -0.1425777E+00
91 -3.769665 -1.482806 1.176431 0.3338422E+00 -0.1738233E+01 0.6266747E+01 -0.6369042E+01 0.2590381E-02 0.1715811E+00 -0.7777203E+00 -0.6061392E+00
94 -0.686960 2.513785 -1.801524 0.1412533E+00 0.5982967E+00 0.1144478E+01 0.4412594E+01 0.2820200E-01 0.2097178E+00 -0.2698615E+00 -0.6014363E-01
95 -1.017397 0.111022 -2.096807 0.9174170E-02 0.3921633E-01 0.2829313E-02 0.7064653E+00 0.1490014E+00 0.7690429E-02 -0.5576775E-02 0.2113654E-02
96 0.463821 1.574808 -1.641595 0.5172167E-01 0.1918328E+00 0.9930905E-01 0.2579157E+01 0.2056606E-01 0.5258743E-01 -0.5721665E-01 -0.4629225E-02
97 -0.588192 1.605364 -2.926788 0.1545440E+00 0.6031490E+00 0.1294023E+01 0.5084817E+01 0.1318918E+00 0.2283124E+00 -0.3058376E+00 -0.7752518E-01
98 -0.105825 2.973360 -3.162075 0.2586780E+00 0.9604223E+00 0.3707784E+01 0.7535004E+01 0.2081043E-02 0.4616031E+00 -0.6831007E+00 -0.2214976E+00
100 0.282635 -0.404265 0.349036 0.1840983E+00 0.5515927E+00 0.1592367E+01 0.7442938E+01 0.1185415E-01 0.2629934E+00 -0.3880886E+00 -0.1250952E+00
101 2.541997 -1.837047 -0.690070 0.1279637E+00 0.5405888E+00 0.9233746E+00 0.4142134E+01 0.3592234E-01 0.1833978E+00 -0.2316484E+00 -0.4825058E-01
103 1.109209 -1.859850 3.245745 0.2061451E+00 0.7650892E+00 0.2291441E+01 0.6479223E+01 0.3931066E-01 0.3340642E+00 -0.4768560E+00 -0.1427919E+00
105 3.061953 -0.795681 1.866091 0.1158046E+00 0.4782655E+00 0.7354350E+00 0.3964185E+01 0.2200861E-01 0.1587081E+00 -0.1978499E+00 -0.3914175E-01
108 -0.767895 3.037833 2.216205 0.7891962E-01 0.3425532E+00 0.3344797E+00 0.2920968E+01 0.4907698E-01 0.9878333E-01 -0.1119283E+00 -0.1314502E-01
109 -2.033189 -0.957638 0.079546 0.8877967E-02 0.3739271E-01 0.2553905E-02 0.7014801E+00 0.2047576E+00 0.7325046E-02 -0.5301913E-02 0.2023133E-02
110 -0.446203 -1.807002 2.833257 0.1589917E+00 0.6840018E+00 0.1479084E+01 0.4700889E+01 0.2985562E-01 0.2479760E+00 -0.3249515E+00 -0.7697555E-01
113 1.833584 0.613923 -1.576766 0.3780215E-01 0.1414058E+00 0.4695845E-01 0.2074947E+01 0.6978755E-01 0.3579302E-01 -0.3623460E-01 -0.4415792E-03
114 -2.870006 -0.575123 1.687642 0.1497206E+00 0.5804740E+00 0.1197345E+01 0.5011483E+01 0.1338508E+00 0.2179555E+00 -0.2907925E+00 -0.7283699E-01
115 -1.807660 -0.687306 2.644439 0.1332117E+00 0.5604592E+00 0.1003563E+01 0.4272086E+01 0.3643379E-01 0.1931736E+00 -0.2462324E+00 -0.5305882E-01
116 0.323207 0.330678 -0.358775 0.1797396E+00 0.5103666E+00 0.1433857E+01 0.7729248E+01 0.8815771E-02 0.2494257E+00 -0.3712597E+00 -0.1218340E+00
117 -0.415384 0.339080 0.346298 0.1804077E+00 0.5199106E+00 0.1468187E+01 0.7634425E+01 0.5520784E-02 0.2520359E+00 -0.3740941E+00 -0.1220582E+00
118 1.789084 -0.446053 1.675344 0.2551010E-01 0.9566051E-01 0.1942162E-01 0.1592456E+01 0.1728307E+00 0.2229072E-01 -0.2066630E-01 0.1624412E-02
119 2.952366 -3.224696 -0.129080 0.2558822E+00 0.9509327E+00 0.3617162E+01 0.7473608E+01 0.7000368E-02 0.4546095E+00 -0.6714859E+00 -0.2168764E+00
120 3.041935 3.454585 0.109529 0.2521751E+00 0.9061859E+00 0.3393051E+01 0.7654193E+01 0.3764188E-02 0.4400361E+00 -0.6535256E+00 -0.2134896E+00
121 -2.894061 2.082203 0.926860 0.1732772E+00 0.6699829E+00 0.1624104E+01 0.5539258E+01 0.5918266E-01 0.2662975E+00 -0.3650993E+00 -0.9880177E-01
122 -3.036476 3.360683 0.150801 0.2516381E+00 0.9278907E+00 0.3443891E+01 0.7448639E+01 0.1902297E-02 0.4426286E+00 -0.6532845E+00 -0.2106559E+00
123 0.816056 1.745608 -2.933289 0.1204203E+00 0.4641777E+00 0.7339656E+00 0.4359416E+01 0.1145306E-01 0.1616773E+00 -0.2073101E+00 -0.4563285E-01
124 -0.446020 -0.381422 -0.422895 0.2359085E+00 0.1141015E+01 0.4040930E+01 0.5439526E+01 0.2175507E-02 0.4487769E+00 -0.6122999E+00 -0.1635230E+00
125 0.736965 1.796227 3.008534 0.1514269E+00 0.6464348E+00 0.1351700E+01 0.4585921E+01 0.1066228E-01 0.2312599E+00 -0.3009112E+00 -0.6965123E-01
126 1.569346 -2.880193 -0.534132 0.1487945E+00 0.5770131E+00 0.1180309E+01 0.4989678E+01 0.1359974E+00 0.2161317E+00 -0.2880102E+00 -0.7187846E-01
127 1.749182 2.969787 0.710135 0.1841459E+00 0.7627741E+00 0.1965851E+01 0.5384607E+01 0.2192566E-01 0.2982640E+00 -0.4058344E+00 -0.1075704E+00
128 1.872255 3.021257 -0.793302 0.1466081E+00 0.5697933E+00 0.1133753E+01 0.4929761E+01 0.2015954E-01 0.2120049E+00 -0.2815615E+00 -0.6955659E-01
129 0.102479 3.105698 3.528829 0.2324082E+00 0.8412700E+00 0.2857333E+01 0.7196094E+01 0.3206575E-02 0.3924558E+00 -0.5745940E+00 -0.1821382E+00
130 2.849422 -1.992437 0.733891 0.1593076E+00 0.6485838E+00 0.1406525E+01 0.4974024E+01 0.3843582E-01 0.2425169E+00 -0.3228879E+00 -0.8037098E-01
131 -1.420675 1.123193 -3.927529 0.3331568E+00 -0.1757649E+01 0.6317924E+01 -0.6277143E+01 0.3085736E-02 0.1667674E+00 -0.7729472E+00 -0.6061797E+00
132 2.114043 0.835498 -2.878179 0.1733605E+00 0.6747193E+00 0.1637267E+01 0.5504787E+01 0.4992733E-01 0.2672110E+00 -0.3657421E+00 -0.9853113E-01
133 2.802231 2.010994 0.603003 0.1577446E+00 0.6436816E+00 0.1393533E+01 0.4930217E+01 0.2147473E-01 0.2395090E+00 -0.3180977E+00 -0.7858863E-01
134 1.793833 -2.960256 0.860863 0.1196285E+00 0.4578970E+00 0.7197954E+00 0.4370892E+01 0.6338378E-02 0.1597086E+00 -0.2049429E+00 -0.4523434E-01
135 1.033523 -3.788389 -1.414452 0.3339992E+00 -0.1733656E+01 0.6253716E+01 -0.6390859E+01 0.2647722E-02 0.1727053E+00 -0.7788246E+00 -0.6061193E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.931309 1.854741 -1.811768 0.1231913E-01 0.5199252E-01 0.1305280E-02 0.8709077E+00 -0.7862467E+00 0.1055211E-01 -0.8106100E-02 0.2446015E-02
56 0.009754 2.545883 0.049529 0.3780750E-02 0.1543847E-01 0.1501070E-03 0.4095486E+00 -0.5533280E+00 0.2836529E-02 -0.1813440E-02 0.1023089E-02
65 1.111523 1.115663 1.178704 0.3838483E-02 0.1453663E-01 0.7645724E-04 0.4460828E+00 -0.1722012E+00 0.2692961E-02 -0.1751764E-02 0.9411967E-03
81 2.535850 -0.021555 0.049014 0.3485730E-02 0.1404498E-01 0.1086429E-03 0.3931713E+00 -0.6236094E+00 0.2570916E-02 -0.1630588E-02 0.9403279E-03
99 0.042423 0.043812 2.583327 0.3466015E-02 0.1365218E-01 0.1082403E-03 0.4006776E+00 -0.5347954E+00 0.2503285E-02 -0.1593525E-02 0.9097599E-03
102 1.881342 -1.762563 1.941861 0.1196842E-01 0.4819443E-01 0.1108059E-02 0.8953870E+00 -0.7017888E+00 0.9830433E-02 -0.7612258E-02 0.2218175E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 70 1 13 2.443549 2.444916 27
2 110 1 24 1.883401 1.883621 27
3 103 1 33 1.799308 1.799527 25
4 66 1 39 1.867223 1.867758 26
5 68 1 41 1.724787 1.724799 23
6 119 2 5 1.718914 1.718921 22
7 96 3 15 2.375833 2.377264 29
8 97 3 23 1.917409 1.918360 26
9 94 3 25 1.931386 1.931635 23
10 98 3 26 1.714930 1.714948 21
11 123 3 34 2.010399 2.011310 24
12 73 3 40 1.966019 1.966807 25
13 61 4 16 2.610352 2.611572 29
14 129 4 21 1.757827 1.757836 23
15 125 4 22 1.904925 1.905102 23
16 74 4 27 2.053782 2.053978 24
17 59 4 35 1.997468 1.997843 26
18 108 4 38 2.161373 2.162336 28
19 62 5 13 2.380853 2.382305 28
20 101 5 18 1.969576 1.969803 23
21 126 5 28 1.934952 1.935594 23
22 130 5 29 1.899188 1.899789 23
23 134 5 39 2.013651 2.014507 24
24 120 6 8 1.725487 1.725495 21
25 77 6 15 2.526598 2.527487 29
26 133 6 20 1.895808 1.896081 25
27 127 6 27 1.832930 1.833208 23
28 88 6 31 2.140660 2.141724 25
29 128 6 40 1.933836 1.934446 23
30 122 7 9 1.725386 1.725398 21
31 57 7 16 2.405873 2.407519 27
32 51 7 25 1.901417 1.901648 25
33 121 7 32 1.866130 1.866655 23
34 52 7 38 1.792753 1.792938 26
35 47 10 16 2.393962 2.395317 27
36 114 10 17 1.932138 1.932868 26
37 115 10 24 1.954662 1.954914 23
38 48 10 32 2.015893 2.016649 24
39 49 10 35 1.910776 1.911474 25
40 46 10 37 1.717952 1.717956 21
41 118 11 13 2.676272 2.677128 31
42 86 11 19 1.756869 1.756873 21
43 87 11 20 1.957176 1.957495 24
44 75 11 22 1.971632 1.971813 24
45 105 11 29 2.019469 2.019795 25
46 82 11 33 2.131091 2.131956 28
47 113 12 15 2.502522 2.503780 29
48 80 12 18 1.872810 1.872991 26
49 85 12 30 1.724258 1.724262 21
50 90 12 31 1.799039 1.799330 24
51 132 12 34 1.864882 1.865344 23
52 100 13 36 1.599662 1.599707 21
53 109 14 17 2.945623 2.951499 33
54 95 14 23 2.914189 2.918733 33
55 64 14 28 2.939284 2.944847 33
56 124 14 36 1.484423 1.484427 20
57 116 15 36 1.611757 1.611819 21
58 117 16 36 1.609318 1.609367 21
59 91 17 43 0.979494 0.979735 20
60 131 23 42 0.979462 0.979701 20
61 135 28 44 0.979603 0.979845 21

Timing

Factor
Cpu 35878.51
System 480.78
Elapsed 37640.61


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