GENERAL INFO

Title: /AsTaW As01Ta06W03O31-2H-iso-136326
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114768
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO31Ta6W3
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: -7
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 0.78
System 0.03
Elapsed 2.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 2.05

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -288.8874 eV
Kinetic Energy 337.2524 eV
Coulomb (Steric+OrbInt) Energy -23.1024 eV
XC Energy -343.8106 eV
Solvation -60.7385 eV
Total Bonding Energy -379.2864 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000047681
Orthogonalized Fragments: 0.00041354818797
SCF: 0.00028508261084

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
-3.51886089 -5.88467839 -5.41768082 8.73859756

Quadrupole moment

XX YY ZZ XY XZ YZ
22.48573886 -46.46703574 -70.05639785 -77.62624599 17.80289644 55.14050713

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.296739 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.946 40.903 194.348 284.197
Internal Energy (kcal.mol-1): 0.889 0.889 106.699 108.477
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 176.354 182.315
G (kJ.mol-1 // kcal.mol-1) -36493.7 // -8722.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.592914 -2.778015 2.215506
Ta -0.807428 3.742891 -0.595968
Ta -2.237414 -2.125537 0.217704
Ta 2.256750 3.482174 1.818597
Ta 1.242202 -2.187881 -1.019421
Ta -2.250727 0.988694 -2.183521
O -3.310771 -3.418081 -0.469166
O 2.025628 1.535334 -3.914443
O 2.896276 5.092930 2.271458
O -0.167918 -1.010659 0.800416
O -1.265626 1.260370 2.218200
O -0.460711 1.402732 -0.512400
O 1.405519 1.178454 1.494196
O 0.380545 0.931621 4.280922
O -2.462914 -0.568279 -1.109055
O 2.158800 -3.223471 -2.164394
O 1.126197 -0.514419 -2.101612
O 5.112654 0.472891 -0.148995
O 2.738724 -0.943381 -0.049335
O -1.947926 3.670059 1.023183
O 1.463779 -1.211094 3.120620
O 0.775364 3.871922 0.662596
O -1.050054 5.437980 -1.106554
O 2.572047 1.460949 -1.168602
O -3.289392 -1.332756 1.464701
O -0.523813 -2.752000 -1.158657
O -3.577754 0.871782 -3.388409
O -0.662827 0.992024 -3.259750
O 2.396463 2.477975 3.494645
O 1.608624 -3.254354 0.704906
O -2.314140 2.840006 -1.632720
O 3.608448 0.314862 2.298562
O 2.990966 0.193169 5.077866
O 3.667412 2.653724 0.879565
O -1.183733 -3.196547 1.683512
O 0.534128 3.128455 -2.076904
O 0.951327 -4.062523 3.418629
W 3.456588 0.676753 0.368998
W 1.112608 1.357001 -2.436436
W 2.138984 0.515402 3.589371
As -0.209006 0.690584 1.031483
H -1.784543 2.841840 1.554016
H -0.326151 1.094218 3.568388

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 59
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.592914 -2.778015 2.215506 0.3882648E+07
2 -0.807428 3.742891 -0.595968 0.3882647E+07
3 -2.237414 -2.125537 0.217704 0.3882647E+07
4 2.256750 3.482174 1.818597 0.3882648E+07
5 1.242202 -2.187881 -1.019421 0.3882647E+07
6 -2.250727 0.988694 -2.183521 0.3882648E+07
7 -3.310771 -3.418081 -0.469166 0.3190461E+03
8 2.025628 1.535334 -3.914443 0.3192720E+03
9 2.896276 5.092930 2.271458 0.3191230E+03
10 -0.167918 -1.010659 0.800416 0.3190221E+03
11 -1.265626 1.260370 2.218200 0.3192025E+03
12 -0.460711 1.402732 -0.512400 0.3190016E+03
13 1.405519 1.178454 1.494196 0.3189610E+03
14 0.380545 0.931621 4.280922 0.3187271E+03
15 -2.462914 -0.568279 -1.109055 0.3187776E+03
16 2.158800 -3.223471 -2.164394 0.3191049E+03
17 1.126197 -0.514419 -2.101612 0.3188366E+03
18 5.112654 0.472891 -0.148995 0.3192760E+03
19 2.738724 -0.943381 -0.049335 0.3189957E+03
20 -1.947926 3.670059 1.023183 0.3186610E+03
21 1.463779 -1.211094 3.120620 0.3188054E+03
22 0.775364 3.871922 0.662596 0.3187842E+03
23 -1.050054 5.437980 -1.106554 0.3191334E+03
24 2.572047 1.460949 -1.168602 0.3188543E+03
25 -3.289392 -1.332756 1.464701 0.3190664E+03
26 -0.523813 -2.752000 -1.158657 0.3189644E+03
27 -3.577754 0.871782 -3.388409 0.3191053E+03
28 -0.662827 0.992024 -3.259750 0.3188920E+03
29 2.396463 2.477975 3.494645 0.3188990E+03
30 1.608624 -3.254354 0.704906 0.3188977E+03
31 -2.314140 2.840006 -1.632720 0.3188640E+03
32 3.608448 0.314862 2.298562 0.3189310E+03
33 2.990966 0.193169 5.077866 0.3192912E+03
34 3.667412 2.653724 0.879565 0.3189416E+03
35 -1.183733 -3.196547 1.683512 0.3188667E+03
36 0.534128 3.128455 -2.076904 0.3189296E+03
37 0.951327 -4.062523 3.418629 0.3191104E+03
38 3.456588 0.676753 0.368998 0.4361414E+07
39 1.112608 1.357001 -2.436436 0.4361415E+07
40 2.138984 0.515402 3.589371 0.4361415E+07
41 -0.209006 0.690584 1.031483 0.4276092E+05
42 -1.784543 2.841840 1.554016 0.4436082E+00
43 -0.326151 1.094218 3.568388 0.4208272E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.261831 -0.107237 -0.173759 0.9153347E-02 0.3416355E-01 0.1004108E-02 0.8078859E+00 -0.1539137E+01 0.6843936E-02 -0.5146984E-02 0.1696952E-02
45 0.378126 -0.159426 -0.637615 0.6822804E-02 0.2572894E-01 0.5152129E-03 0.6573492E+00 -0.1417783E+01 0.4992860E-02 -0.3553486E-02 0.1439374E-02
46 -1.446962 1.877752 -1.187116 0.2668894E-01 0.1002486E+00 0.1331752E-01 0.1638402E+01 -0.3377090E+01 0.2355174E-01 -0.2204133E-01 0.1510403E-02
47 0.795085 -0.345662 2.018635 0.1046780E-01 0.3999134E-01 0.1354424E-02 0.8631232E+00 -0.1517109E+01 0.8103450E-02 -0.6209065E-02 0.1894384E-02
52 0.421272 2.320729 0.673610 0.9392928E-02 0.3505200E-01 0.1018689E-02 0.8220571E+00 -0.1485194E+01 0.7042615E-02 -0.5322229E-02 0.1720386E-02
54 -0.600132 1.190183 -1.834323 0.2137714E-01 0.7536369E-01 0.7438874E-02 0.1505568E+01 -0.3216381E+01 0.1728833E-01 -0.1573574E-01 0.1552593E-02
56 1.234011 1.251024 -0.211582 0.7453454E-02 0.2937504E-01 0.6336687E-03 0.6671611E+00 -0.1360169E+01 0.5712418E-02 -0.4081077E-02 0.1631341E-02
58 -0.710361 -1.879806 -0.069852 0.2213996E-01 0.7895751E-01 0.7178545E-02 0.1523519E+01 -0.2179072E+01 0.1817180E-01 -0.1660423E-01 0.1567574E-02
61 -0.614147 -0.642712 -1.471314 0.3287781E-02 0.1221719E-01 0.1146200E-03 0.4100277E+00 -0.1248785E+01 0.2244924E-02 -0.1435549E-02 0.8093750E-03
63 -0.114205 2.461618 -1.126603 0.2825668E-01 0.1092394E+00 0.1559608E-01 0.1653621E+01 -0.3075050E+01 0.2573325E-01 -0.2415666E-01 0.1576594E-02
64 -1.101510 2.270431 0.749148 0.1026004E-01 0.3815201E-01 0.1184458E-02 0.8750051E+00 -0.1471043E+01 0.7749635E-02 -0.5961268E-02 0.1788367E-02
69 -0.955926 -2.019424 1.009101 0.2636133E-01 0.1001616E+00 0.1146047E-01 0.1606414E+01 -0.2148905E+01 0.2339781E-01 -0.2175522E-01 0.1642591E-02
73 0.392845 0.976851 2.690823 0.1252421E-01 0.4984753E-01 0.2008457E-02 0.9337270E+00 -0.1462940E+01 0.1024725E-01 -0.8032626E-02 0.2214628E-02
75 1.370600 -0.312923 0.567470 0.7688678E-02 0.3016121E-01 0.7157026E-03 0.6843062E+00 -0.1429836E+01 0.5886848E-02 -0.4233393E-02 0.1653455E-02
79 1.521277 2.609400 -0.364870 0.4068703E-02 0.1590689E-01 0.2341003E-03 0.4492154E+00 -0.1623034E+01 0.2948882E-02 -0.1921042E-02 0.1027840E-02
82 0.720624 -2.043276 0.509906 0.1938258E-01 0.6294044E-01 0.4466017E-02 0.1531215E+01 -0.2120674E+01 0.1450571E-01 -0.1327631E-01 0.1229398E-02
91 2.552118 0.746976 1.682970 0.3155596E-01 0.1264616E+00 0.2217199E-01 0.1717078E+01 -0.4260891E+01 0.3012462E-01 -0.2863384E-01 0.1490780E-02
93 2.117718 -0.012755 -1.078781 0.1201767E-01 0.5895146E-01 0.2363810E-02 0.7370311E+00 -0.1282993E+01 0.1163562E-01 -0.8533377E-02 0.3102244E-02
95 2.048094 -0.995372 1.505580 0.4579177E-02 0.1778487E-01 0.3550702E-03 0.4892620E+00 -0.3282659E+01 0.3326706E-02 -0.2207195E-02 0.1119512E-02
99 2.465019 1.951276 1.215387 0.2270986E-01 0.7945410E-01 0.8123834E-02 0.1579505E+01 -0.2911791E+01 0.1847144E-01 -0.1707936E-01 0.1392085E-02
109 1.905155 2.074401 2.280612 0.2729285E-01 0.1036000E+00 0.1292186E-01 0.1645640E+01 -0.2417076E+01 0.2437036E-01 -0.2284070E-01 0.1529656E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.349791 -1.303079 -0.480144 0.1017109E+00 0.4385289E+00 0.5809991E+00 0.3482522E+01 0.3916095E-01 0.1367209E+00 -0.1638096E+00 -0.2708870E-01
49 -2.963802 0.926182 -2.830799 0.2091153E+00 0.7868832E+00 0.2349472E+01 0.6451778E+01 0.1059090E-01 0.3426803E+00 -0.4886399E+00 -0.1459596E+00
50 -1.669730 -2.678703 0.982433 0.9482327E-01 0.3847791E+00 0.4646568E+00 0.3531235E+01 0.5774794E-02 0.1207442E+00 -0.1452937E+00 -0.2454946E-01
51 -2.812864 -2.820212 -0.150789 0.1993494E+00 0.7489765E+00 0.2130869E+01 0.6258977E+01 0.2042365E-01 0.3201555E+00 -0.4530669E+00 -0.1329114E+00
53 -2.357553 0.159666 -1.607247 0.1521767E+00 0.6475963E+00 0.1323557E+01 0.4615540E+01 0.4009009E-01 0.2324746E+00 -0.3030502E+00 -0.7057557E-01
55 -1.184881 -1.516524 0.521786 0.4284397E-01 0.1815883E+00 0.8078868E-01 0.1990711E+01 0.7114608E-02 0.4532679E-01 -0.4525651E-01 0.7028179E-04
57 -2.276774 1.970793 -1.881873 0.1456909E+00 0.5795038E+00 0.1144703E+01 0.4796719E+01 0.3879603E-01 0.2124055E+00 -0.2799350E+00 -0.6752955E-01
59 -1.398954 0.991071 -2.746354 0.1496901E+00 0.5981332E+00 0.1235149E+01 0.4861876E+01 0.4233959E-01 0.2208576E+00 -0.2921819E+00 -0.7132431E-01
60 -1.333198 1.187829 -1.300913 0.3709776E-01 0.1572249E+00 0.5603834E-01 0.1808581E+01 0.5874588E-01 0.3805224E-01 -0.3679824E-01 0.1253994E-02
65 -1.583864 2.305439 1.748870 0.3794828E-01 0.1117397E+00 0.5719154E-01 0.2642769E+01 0.1383948E-01 0.3092754E-01 -0.3392016E-01 -0.2992617E-02
66 -1.594906 3.251162 -1.140548 0.1109944E+00 0.4465726E+00 0.6489448E+00 0.3955696E+01 0.6752522E-02 0.1480332E+00 -0.1844232E+00 -0.3639001E-01
67 -1.400105 3.681301 0.266199 0.1308575E+00 0.5079784E+00 0.9110658E+00 0.4575437E+01 0.6988927E-01 0.1815057E+00 -0.2360168E+00 -0.5451109E-01
68 -1.334103 -2.444657 -0.495980 0.6101009E-01 0.2499604E+00 0.1731334E+00 0.2606621E+01 0.2408580E-01 0.6880808E-01 -0.7512606E-01 -0.6317973E-02
71 -0.623863 2.528910 -0.515529 0.5012692E-01 0.2100985E+00 0.1131023E+00 0.2235159E+01 0.1970310E-01 0.5458324E-01 -0.5664185E-01 -0.2058610E-02
72 -0.720574 0.966724 1.606900 0.1914035E+00 0.4971926E+00 0.1326684E+01 0.8810586E+01 0.1064873E-01 0.2653887E+00 -0.4064793E+00 -0.1410906E+00
74 -0.604637 1.137829 3.116464 0.5349937E-01 0.1298505E+00 0.1155375E+00 0.4031043E+01 0.9692509E-03 0.4345144E-01 -0.5444027E-01 -0.1098883E-01
76 -0.186893 -0.129562 0.923495 0.1778616E+00 0.4631302E+00 0.1168982E+01 0.8369774E+01 0.5542797E-02 0.2387007E+00 -0.3616188E+00 -0.1229181E+00
77 0.206567 -1.835801 1.498366 0.4631340E-01 0.1993535E+00 0.9641564E-01 0.2064590E+01 0.3699059E-01 0.5037488E-01 -0.5091139E-01 -0.5365097E-03
80 0.030110 3.803738 0.069516 0.1114305E+00 0.4753675E+00 0.7002381E+00 0.3740451E+01 0.5304971E-01 0.1533150E+00 -0.1877880E+00 -0.3447308E-01
81 -0.938141 4.653684 -0.871778 0.2142830E+00 0.8133278E+00 0.2498311E+01 0.6501203E+01 0.4968283E-02 0.3558717E+00 -0.5084114E+00 -0.1525397E+00
83 -0.103163 3.407897 -1.370157 0.9738465E-01 0.3996058E+00 0.4995190E+00 0.3554666E+01 0.1094359E-01 0.1257870E+00 -0.1516726E+00 -0.2588557E-01
84 1.424405 -2.736901 -0.101216 0.1041152E+00 0.4303541E+00 0.5777029E+00 0.3689582E+01 0.2280508E-01 0.1378851E+00 -0.1681818E+00 -0.3029661E-01
85 -0.355212 -2.990159 1.925234 0.1585591E+00 0.6171751E+00 0.1348828E+01 0.5186287E+01 0.5494042E-01 0.2362312E+00 -0.3181685E+00 -0.8193738E-01
86 0.314394 1.372989 -1.429233 0.3825287E-01 0.1473997E+00 0.4978342E-01 0.2030283E+01 0.1183883E+00 0.3703591E-01 -0.3722190E-01 -0.1859877E-03
87 -0.331457 1.031201 0.287435 0.1771674E+00 0.4651204E+00 0.1171715E+01 0.8279817E+01 0.8250729E-02 0.2379830E+00 -0.3596860E+00 -0.1217029E+00
88 0.566938 0.923724 1.251881 0.1655097E+00 0.4176908E+00 0.9725394E+00 0.8231218E+01 0.6812495E-02 0.2128695E+00 -0.3213162E+00 -0.1084468E+00
89 -0.166512 1.057524 3.725781 0.2985565E+00 -0.1448272E+01 0.4848178E+01 -0.6345617E+01 0.2587826E-02 0.1415455E+00 -0.6451589E+00 -0.5036134E+00
90 0.164660 1.162885 -2.851799 0.1266486E+00 0.4943790E+00 0.8185885E+00 0.4451983E+01 0.6717740E-02 0.1741035E+00 -0.2246122E+00 -0.5050871E-01
92 0.520111 -1.562658 -0.085956 0.2999062E-01 0.1199645E+00 0.3114179E-01 0.1662913E+01 0.1366280E+00 0.2830619E-01 -0.2662125E-01 0.1684938E-02
94 0.793288 2.294781 -2.228903 0.1612113E+00 0.6292031E+00 0.1380635E+01 0.5229758E+01 0.4111397E-01 0.2419747E+00 -0.3266486E+00 -0.8467391E-01
97 1.050093 -1.942746 2.688205 0.1147639E+00 0.5078180E+00 0.7615419E+00 0.3677735E+01 0.3189132E-01 0.1624538E+00 -0.1979532E+00 -0.3549934E-01
98 1.179914 -1.294492 -1.582689 0.1185590E+00 0.5194731E+00 0.8244236E+00 0.3795548E+01 0.9005790E-02 0.1687324E+00 -0.2075965E+00 -0.3886412E-01
100 1.131196 -3.026015 1.404195 0.1661520E+00 0.6393645E+00 0.1490424E+01 0.5412202E+01 0.3454659E-01 0.2507428E+00 -0.3416445E+00 -0.9090169E-01
101 1.733929 -2.745487 -1.635071 0.2099258E+00 0.7771493E+00 0.2346320E+01 0.6574837E+01 0.7198401E-02 0.3424261E+00 -0.4905649E+00 -0.1481388E+00
102 1.605514 1.453576 -3.235643 0.2383321E+00 0.8640978E+00 0.3032665E+01 0.7306136E+01 0.7852228E-02 0.4070670E+00 -0.5981095E+00 -0.1910425E+00
103 1.880967 1.397585 -1.752199 0.1410178E+00 0.5914377E+00 0.1115805E+01 0.4451375E+01 0.1618154E-01 0.2082692E+00 -0.2686791E+00 -0.6040982E-01
104 1.115637 0.361042 -2.244978 0.1556974E+00 0.6438755E+00 0.1360277E+01 0.4822586E+01 0.1346205E-01 0.2366936E+00 -0.3124184E+00 -0.7572475E-01
105 1.733957 0.846442 2.507389 0.5827829E-01 0.2291392E+00 0.1400616E+00 0.2634461E+01 0.1546487E-01 0.6334230E-01 -0.6939980E-01 -0.6057497E-02
106 1.195619 0.740718 3.927487 0.1485514E+00 0.5561901E+00 0.1136816E+01 0.5162395E+01 0.7244518E-01 0.2123347E+00 -0.2856219E+00 -0.7328719E-01
107 2.024873 -1.530976 -0.512691 0.7575479E-01 0.3339604E+00 0.3091577E+00 0.2798563E+01 0.5288867E-01 0.9460211E-01 -0.1057141E+00 -0.1111201E-01
108 1.792343 2.297325 1.646639 0.3833316E-01 0.1601243E+00 0.5929371E-01 0.1875485E+01 0.4519789E-01 0.3920034E-01 -0.3836959E-01 0.8307483E-03
110 1.772549 -0.399403 3.330276 0.1508452E+00 0.6261811E+00 0.1275573E+01 0.4703980E+01 0.3169281E-01 0.2270945E+00 -0.2976437E+00 -0.7054922E-01
111 2.599954 0.342423 4.392839 0.2385689E+00 0.8976771E+00 0.3121545E+01 0.7044489E+01 0.8098071E-02 0.4130994E+00 -0.6017794E+00 -0.1886801E+00
112 2.382901 0.927262 0.935410 0.4784309E-01 0.1870722E+00 0.8774899E-01 0.2322573E+01 0.2804462E-01 0.4928239E-01 -0.5179675E-01 -0.2514354E-02
113 2.600740 4.347890 2.062090 0.2119273E+00 0.7969023E+00 0.2416009E+01 0.6514077E+01 0.7898826E-02 0.3491122E+00 -0.4989988E+00 -0.1498866E+00
114 2.904818 0.414747 2.890232 0.1353174E+00 0.5290282E+00 0.9509511E+00 0.4645763E+01 0.3773948E-01 0.1905772E+00 -0.2488973E+00 -0.5832014E-01
115 3.059616 -0.186339 0.139004 0.1912319E+00 0.7968246E+00 0.2125924E+01 0.5489311E+01 0.2967655E-01 0.3150549E+00 -0.4309035E+00 -0.1158487E+00
116 2.974058 1.088106 -0.443373 0.1411904E+00 0.5735359E+00 0.1088166E+01 0.4599684E+01 0.1482305E-01 0.2055095E+00 -0.2676350E+00 -0.6212551E-01
117 3.543922 1.719600 0.646073 0.1086563E+00 0.4333111E+00 0.5892078E+00 0.3934637E+01 0.1079120E-01 0.1432569E+00 -0.1781860E+00 -0.3492914E-01
118 3.518376 0.493037 1.393684 0.1350554E+00 0.5151389E+00 0.9263163E+00 0.4755637E+01 0.3802343E-01 0.1879320E+00 -0.2470794E+00 -0.5914732E-01
119 4.351642 0.567208 0.089871 0.2377424E+00 0.8750589E+00 0.3052005E+01 0.7184893E+01 0.7492262E-02 0.4078100E+00 -0.5968553E+00 -0.1890453E+00
120 -2.801408 -1.699682 0.887652 0.1996195E+00 0.7722531E+00 0.2188373E+01 0.6084037E+01 0.8085002E-02 0.3244762E+00 -0.4558891E+00 -0.1314129E+00
121 0.294674 -2.483073 -1.085334 0.1777080E+00 0.6829199E+00 0.1705323E+01 0.5667895E+01 0.3998146E-01 0.2750999E+00 -0.3794699E+00 -0.1043699E+00
122 0.784707 -3.468386 2.861953 0.2091504E+00 0.7934380E+00 0.2366973E+01 0.6400268E+01 0.3866144E-02 0.3438320E+00 -0.4893045E+00 -0.1454725E+00
123 1.466155 3.681752 1.202209 0.1462824E+00 0.6238152E+00 0.1225867E+01 0.4486189E+01 0.2931751E-01 0.2205756E+00 -0.2851973E+00 -0.6462177E-01
124 2.267692 1.554617 3.519082 0.1310377E+00 0.5007812E+00 0.8657599E+00 0.4651850E+01 0.5887413E-02 0.1805285E+00 -0.2358617E+00 -0.5533320E-01
125 3.003933 3.033147 1.315318 0.1639863E+00 0.6361840E+00 0.1465780E+01 0.5321609E+01 0.3978661E-01 0.2470941E+00 -0.3351422E+00 -0.8804812E-01
126 -1.820337 3.028235 1.433055 0.3180594E+00 -0.1584112E+01 0.5510811E+01 -0.6446753E+01 0.7017629E-03 0.1614971E+00 -0.7190221E+00 -0.5575250E+00
127 2.323560 2.938610 2.702059 0.1355969E+00 0.5491845E+00 0.1002445E+01 0.4490669E+01 0.4581999E-01 0.1942893E+00 -0.2512825E+00 -0.5699320E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -0.564137 -0.571050 -1.265792 0.3267888E-02 0.1241045E-01 0.8939063E-04 0.3995804E+00 -0.7144834E+00 0.2275032E-02 -0.1447452E-02 0.8275804E-03
70 1.308459 2.321348 -0.191442 0.3915769E-02 0.1560761E-01 0.1309629E-03 0.4295086E+00 -0.3785187E+00 0.2880586E-02 -0.1859268E-02 0.1021318E-02
78 1.709679 -0.789544 1.383304 0.4367639E-02 0.1746208E-01 0.1697961E-03 0.4605339E+00 -0.6594811E-01 0.3245425E-02 -0.2125330E-02 0.1120095E-02
96 1.213754 0.209249 -0.317492 0.4307228E-02 0.1676887E-01 0.1065809E-03 0.4685678E+00 -0.4196660E+00 0.3122202E-02 -0.2052186E-02 0.1070016E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 77 1 13 2.388491 2.390733 27
2 97 1 24 2.008203 2.008448 26
3 100 1 33 1.881616 1.881741 25
4 85 1 39 1.901226 1.901519 25
5 122 1 41 1.796087 1.796098 24
6 51 2 5 1.815091 1.815121 23
7 71 3 15 2.367180 2.369187 27
8 67 3 23 1.981840 1.982832 26
9 80 3 25 2.026292 2.026387 25
10 81 3 26 1.786867 1.786882 25
11 66 3 34 2.039666 2.040099 24
12 83 3 40 2.090568 2.090842 26
13 112 4 16 2.392626 2.394155 29
14 119 4 21 1.747120 1.747131 25
15 115 4 22 1.820760 1.821075 23
16 116 4 27 1.939482 1.939819 24
17 118 4 35 1.969071 1.969654 25
18 117 4 38 2.052691 2.053473 24
19 55 5 13 2.421842 2.423823 28
20 48 5 18 2.058201 2.058280 24
21 120 5 28 1.813880 1.813892 23
22 68 5 29 2.285444 2.285757 27
23 50 5 39 2.099023 2.099440 26
24 102 6 8 1.746399 1.746407 23
25 86 6 15 2.485828 2.487290 29
26 104 6 20 1.901185 1.901508 26
27 103 6 27 1.936019 1.936559 27
28 90 6 31 1.990785 1.991424 25
29 94 6 40 1.897881 1.898442 25
30 113 7 9 1.791259 1.791267 25
31 108 7 16 2.477289 2.478948 29
32 123 7 25 1.919048 1.919199 24
33 127 7 32 1.958844 1.959221 25
34 125 7 38 1.886287 1.886431 24
35 105 10 16 2.316757 2.318010 29
36 106 10 17 1.934837 1.936120 25
37 110 10 24 1.912176 1.912442 27
38 124 10 32 1.981656 1.982288 25
39 114 10 35 1.966145 1.966764 25
40 111 10 37 1.745087 1.745101 26
41 92 11 13 2.585749 2.587259 29
42 101 11 19 1.795428 1.795456 26
43 98 11 20 1.996263 1.996560 25
44 107 11 22 2.174724 2.175056 26
45 121 11 29 1.859146 1.859326 22
46 84 11 33 2.060323 2.060811 26
47 60 12 15 2.483593 2.485243 29
48 53 12 18 1.903592 1.903715 25
49 49 12 30 1.796225 1.796235 24
50 59 12 31 1.918256 1.918497 25
51 57 12 34 1.932553 1.932828 25
52 76 13 36 1.717355 1.717417 23
53 72 14 36 1.688016 1.688054 21
54 65 14 42 1.792055 1.798144 24
55 74 14 43 1.653248 1.657016 24
56 87 15 36 1.718745 1.718799 23
57 88 16 36 1.748946 1.748975 24
58 89 17 43 1.016642 1.016719 19
59 126 23 42 0.997208 0.997265 18

Timing

Factor
Cpu 243070.08
System 855.87
Elapsed 246443.69


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