GENERAL INFO

Title: /PMoW P01Mo02W07O34-3H-iso-3604
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115124
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo2O34PW7
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: -6
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 0.34
System 0.03
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -320.7088 eV
Kinetic Energy 353.7399 eV
Coulomb (Steric+OrbInt) Energy -40.3721 eV
XC Energy -348.7615 eV
Solvation -44.7072 eV
Total Bonding Energy -400.8097 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000058863
Orthogonalized Fragments: 0.00044479833742
SCF: 0.00028685195962

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
-17.72305416 -1.30291268 0.23202651 17.77239619

Quadrupole moment

XX YY ZZ XY XZ YZ
64.24043729 16.52201938 -0.28300259 -16.48562949 -0.26539723 -47.75480780

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.022866 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.738 40.725 192.748 282.210
Internal Energy (kcal.mol-1): 0.889 0.889 123.883 125.660
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.079 191.041
G (kJ.mol-1 // kcal.mol-1) -38496.1 // -9200.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.613792 -3.066692 -1.863282
W -0.491545 3.118403 1.711831
W -0.133996 -0.111581 -3.564016
W 2.486078 2.569108 0.028119
W -0.107555 -0.102782 3.561323
W 3.003644 -0.546157 -1.894290
W -0.472190 3.116144 -1.725741
O -0.132690 0.090606 -5.308308
O 3.874174 3.626497 0.023850
O -0.059402 0.131102 5.302307
O 0.479016 -0.652064 -1.258668
O -1.715214 0.011082 -0.005366
O 0.275974 1.550035 0.004563
O 0.446263 -0.658993 1.285290
O -1.296188 -3.106791 1.354581
O 0.065250 1.730762 -2.958080
O -1.827735 -0.231337 3.213842
O 2.938595 1.335730 -1.362460
O -2.158122 2.195794 -1.553091
O 3.257416 -0.889014 -0.026162
O -2.170203 2.191393 1.541004
O 0.981259 -3.343223 -0.005114
O 0.065496 1.741278 2.936568
O -1.261912 -3.097528 -1.351325
O 2.940665 1.301618 1.293572
O -1.843917 -0.228571 -3.168402
O 1.983154 -0.143162 -3.399932
O -0.914946 4.408978 -2.804707
O 1.370080 3.498653 -1.346625
O 0.195447 -2.053123 3.482901
O 2.430321 -2.397736 -2.060724
O -0.856691 3.968581 -0.005811
O 2.441177 -2.427634 2.049947
O 0.679723 -4.681829 2.533348
O 2.033047 -0.097907 3.384527
O 0.138571 -2.082510 -3.436518
O 1.367529 3.514930 1.346103
O 0.822753 -4.663636 -2.533866
O 4.625798 -0.653899 -2.530880
O -0.940902 4.409011 2.790097
O 4.643912 -0.737049 2.507945
Mo 3.003452 -0.679874 1.922827
Mo 0.405736 -3.092628 1.865806
P -0.186465 0.013438 0.010273
H -2.115936 1.300764 1.071216
H -2.108314 1.301438 -1.092340
H -1.404700 -3.025725 -0.361931

Total CPs

Type CP Number
3,-3 47
3,+1 33
3,-1 67
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.613792 -3.066692 -1.863282 0.4361415E+07
2 -0.491545 3.118403 1.711831 0.4361415E+07
3 -0.133996 -0.111581 -3.564016 0.4361415E+07
4 2.486078 2.569108 0.028119 0.4361414E+07
5 -0.107555 -0.102782 3.561323 0.4361415E+07
6 3.003644 -0.546157 -1.894290 0.4361415E+07
7 -0.472190 3.116144 -1.725741 0.4361415E+07
8 -0.132690 0.090606 -5.308308 0.3192381E+03
9 3.874174 3.626497 0.023850 0.3192833E+03
10 -0.059402 0.131102 5.302307 0.3192374E+03
11 0.479016 -0.652064 -1.258668 0.3187930E+03
12 -1.715214 0.011082 -0.005366 0.3189260E+03
13 0.275974 1.550035 0.004563 0.3187667E+03
14 0.446263 -0.658993 1.285290 0.3187980E+03
15 -1.296188 -3.106791 1.354581 0.3193205E+03
16 0.065250 1.730762 -2.958080 0.3188320E+03
17 -1.827735 -0.231337 3.213842 0.3192796E+03
18 2.938595 1.335730 -1.362460 0.3188635E+03
19 -2.158122 2.195794 -1.553091 0.3187326E+03
20 3.257416 -0.889014 -0.026162 0.3189210E+03
21 -2.170203 2.191393 1.541004 0.3187344E+03
22 0.981259 -3.343223 -0.005114 0.3189151E+03
23 0.065496 1.741278 2.936568 0.3188364E+03
24 -1.261912 -3.097528 -1.351325 0.3187150E+03
25 2.940665 1.301618 1.293572 0.3189717E+03
26 -1.843917 -0.228571 -3.168402 0.3192834E+03
27 1.983154 -0.143162 -3.399932 0.3189953E+03
28 -0.914946 4.408978 -2.804707 0.3192955E+03
29 1.370080 3.498653 -1.346625 0.3189456E+03
30 0.195447 -2.053123 3.482901 0.3189698E+03
31 2.430321 -2.397736 -2.060724 0.3189231E+03
32 -0.856691 3.968581 -0.005811 0.3189378E+03
33 2.441177 -2.427634 2.049947 0.3191252E+03
34 0.679723 -4.681829 2.533348 0.3193789E+03
35 2.033047 -0.097907 3.384527 0.3190961E+03
36 0.138571 -2.082510 -3.436518 0.3189226E+03
37 1.367529 3.514930 1.346103 0.3189341E+03
38 0.822753 -4.663636 -2.533866 0.3192788E+03
39 4.625798 -0.653899 -2.530880 0.3192730E+03
40 -0.940902 4.409011 2.790097 0.3192982E+03
41 4.643912 -0.737049 2.507945 0.3193799E+03
42 3.003452 -0.679874 1.922827 0.1240651E+06
43 0.405736 -3.092628 1.865806 0.1240650E+06
44 -0.186465 0.013438 0.010273 0.2439614E+04
45 -2.115936 1.300764 1.071216 0.4270902E+00
46 -2.108314 1.301438 -1.092340 0.4282571E+00
47 -1.404700 -3.025725 -0.361931 0.4382155E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.223242 -1.752262 0.064879 0.3794927E-02 0.1455278E-01 0.1662432E-03 0.4371927E+00 -0.1242360E+01 0.2690562E-02 -0.1742929E-02 0.9476330E-03
49 -1.380551 -0.054995 1.641167 0.6075002E-02 0.2398942E-01 0.6195710E-03 0.5809930E+00 -0.2255402E+01 0.4578973E-02 -0.3160592E-02 0.1418381E-02
51 1.469658 0.692270 -0.881780 0.7036637E-02 0.2847074E-01 0.6020929E-03 0.6253978E+00 -0.1370779E+01 0.5487020E-02 -0.3856356E-02 0.1630664E-02
52 1.470660 0.641944 0.898928 0.6857798E-02 0.2787449E-01 0.6108536E-03 0.6119474E+00 -0.1427947E+01 0.5356486E-02 -0.3744350E-02 0.1612136E-02
53 0.289729 -1.336970 -2.326138 0.2498604E-01 0.1011061E+00 0.1464155E-01 0.1455453E+01 -0.6878752E+01 0.2298248E-01 -0.2068844E-01 0.2294044E-02
54 -0.480473 -3.145933 0.041741 0.1410574E-01 0.6595344E-01 0.3324553E-02 0.8604035E+00 -0.1398832E+01 0.1335668E-01 -0.1022500E-01 0.3131679E-02
56 0.314607 -1.535214 2.222614 0.2469560E-01 0.9779877E-01 0.1260157E-01 0.1475635E+01 -0.3466492E+01 0.2231293E-01 -0.2017618E-01 0.2136759E-02
58 0.560625 -1.765428 0.020335 0.7703518E-02 0.3198486E-01 0.7802583E-03 0.6473671E+00 -0.1396538E+01 0.6193557E-02 -0.4390900E-02 0.1802657E-02
60 -1.452392 1.139838 -2.461691 0.8550878E-02 0.3869192E-01 0.1217867E-02 0.6368112E+00 -0.1459548E+01 0.7475297E-02 -0.5277614E-02 0.2197683E-02
62 1.628712 -0.645951 0.044526 0.6980271E-02 0.2831669E-01 0.6403647E-03 0.6204276E+00 -0.1445386E+01 0.5451468E-02 -0.3823763E-02 0.1627705E-02
63 2.079453 -2.081963 0.091174 0.4671335E-02 0.1924376E-01 0.4303194E-03 0.4674390E+00 -0.3241424E+01 0.3582096E-02 -0.2353253E-02 0.1228843E-02
64 1.414931 -1.460581 -2.832851 0.1234665E-01 0.5795857E-01 0.2108685E-02 0.7841705E+00 -0.1212688E+01 0.1155349E-01 -0.8617331E-02 0.2936156E-02
65 1.458212 -1.475560 2.849396 0.1178956E-01 0.5393636E-01 0.1887946E-02 0.7802387E+00 -0.1242376E+01 0.1074286E-01 -0.8001632E-02 0.2741228E-02
70 1.404671 -0.439043 2.169908 0.2136357E-01 0.8235071E-01 0.9307652E-02 0.1376371E+01 -0.4651944E+01 0.1844783E-01 -0.1630799E-01 0.2139846E-02
72 1.170637 -0.380201 -2.328864 0.2285178E-01 0.9117679E-01 0.1192081E-01 0.1390792E+01 -0.7533322E+01 0.2047980E-01 -0.1816540E-01 0.2314401E-02
74 0.109926 0.952955 -1.558297 0.8764354E-02 0.3645876E-01 0.1019718E-02 0.7041705E+00 -0.1401209E+01 0.7146175E-02 -0.5177661E-02 0.1968514E-02
76 0.099447 0.950868 1.557738 0.9088078E-02 0.3802779E-01 0.1118248E-02 0.7171865E+00 -0.1409888E+01 0.7474341E-02 -0.5441734E-02 0.2032607E-02
80 1.530823 -1.381170 -1.645529 0.2108764E-01 0.7911368E-01 0.8287076E-02 0.1401980E+01 -0.3574240E+01 0.1780710E-01 -0.1583579E-01 0.1971317E-02
81 1.351751 -1.598255 1.660595 0.1878442E-01 0.7102639E-01 0.6922439E-02 0.1287824E+01 -0.4725191E+01 0.1564896E-01 -0.1354132E-01 0.2107638E-02
86 3.004358 0.577850 -0.031871 0.1264051E-01 0.6247443E-01 0.2655098E-02 0.7565745E+00 -0.1282036E+01 0.1238184E-01 -0.9145082E-02 0.3236763E-02
87 1.489628 1.389587 -2.176346 0.4997181E-02 0.2041628E-01 0.5036983E-03 0.4929979E+00 -0.4388208E+01 0.3822096E-02 -0.2540122E-02 0.1281974E-02
92 -1.765993 0.246049 -1.654777 0.6690924E-02 0.2522628E-01 0.7411521E-03 0.6489882E+00 -0.2745135E+01 0.4886529E-02 -0.3466487E-02 0.1420042E-02
101 -0.306480 2.718233 -0.020577 0.2521921E-01 0.9540962E-01 0.1254841E-01 0.1566415E+01 -0.4146864E+01 0.2212873E-01 -0.2040505E-01 0.1723676E-02
104 -1.794387 2.439090 -0.005014 0.7470346E-02 0.3243968E-01 0.9032495E-03 0.6064167E+00 -0.1504931E+01 0.6226278E-02 -0.4342637E-02 0.1883641E-02
110 0.892648 2.479976 -0.618370 0.2616224E-01 0.1046926E+00 0.1539297E-01 0.1517593E+01 -0.5202090E+01 0.2406879E-01 -0.2196444E-01 0.2104350E-02
111 0.859604 2.490991 0.644569 0.2617224E-01 0.1044930E+00 0.1541251E-01 0.1521460E+01 -0.5428538E+01 0.2403975E-01 -0.2195625E-01 0.2083502E-02
112 1.501779 1.363452 2.150975 0.4708761E-02 0.1920637E-01 0.4171143E-03 0.4746196E+00 -0.2770495E+01 0.3580883E-02 -0.2360174E-02 0.1220709E-02
116 -1.084967 1.429435 0.695707 0.1274492E-01 0.5437556E-01 0.2556276E-02 0.8812615E+00 -0.1548571E+01 0.1105922E-01 -0.8524554E-02 0.2534668E-02
117 -1.080829 1.429890 -0.697755 0.1261279E-01 0.5381444E-01 0.2499680E-02 0.8751168E+00 -0.1546281E+01 0.1093132E-01 -0.8409030E-02 0.2522290E-02
120 -1.472992 1.130983 2.463685 0.8188978E-02 0.3681944E-01 0.1133071E-02 0.6226616E+00 -0.1492614E+01 0.7091826E-02 -0.4978791E-02 0.2113035E-02
125 -1.287570 -0.079626 -1.629126 0.6398476E-02 0.2559473E-01 0.6482370E-03 0.5937315E+00 -0.1831898E+01 0.4898972E-02 -0.3399261E-02 0.1499711E-02
129 0.608625 3.443570 -0.000177 0.1281009E-01 0.6079829E-01 0.2192900E-02 0.7948934E+00 -0.1158754E+01 0.1214672E-01 -0.9093871E-02 0.3052851E-02
138 -1.741061 0.233725 1.671710 0.6129391E-02 0.2304637E-01 0.6099620E-03 0.6138180E+00 -0.2763398E+01 0.4430489E-02 -0.3099387E-02 0.1331102E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -0.102083 2.289070 -0.843463 0.4234735E-01 0.1616528E+00 0.6364561E-01 0.2193177E+01 0.2055344E-01 0.4171435E-01 -0.4301550E-01 -0.1301147E-02
55 0.416419 -1.844551 1.547622 0.3485276E-01 0.1391826E+00 0.4444076E-01 0.1841155E+01 0.3600960E-01 0.3387446E-01 -0.3295327E-01 0.9211860E-03
57 0.532568 -1.825249 -1.531404 0.3751373E-01 0.1439726E+00 0.4847752E-01 0.2012104E+01 0.2475642E-01 0.3606576E-01 -0.3613837E-01 -0.7260987E-04
59 0.058693 -1.133296 3.500369 0.1316696E+00 0.5115997E+00 0.8994119E+00 0.4590136E+01 0.2884816E-01 0.1831130E+00 -0.2383260E+00 -0.5521304E-01
61 0.017478 -1.150742 -3.477981 0.1255105E+00 0.4882105E+00 0.8102252E+00 0.4440921E+01 0.2056602E-01 0.1717061E+00 -0.2213596E+00 -0.4965346E-01
69 1.692201 -0.659684 1.590805 0.2592574E-01 0.1023814E+00 0.2105844E-01 0.1528542E+01 0.9857016E-01 0.2358416E-01 -0.2157297E-01 0.2011190E-02
71 0.978182 -0.130676 -3.459477 0.9110967E-01 0.3703377E+00 0.4090484E+00 0.3432596E+01 0.1591070E-02 0.1146904E+00 -0.1367965E+00 -0.2210601E-01
73 1.705791 -0.589824 -1.557740 0.2949440E-01 0.1086102E+00 0.2526639E-01 0.1786386E+01 0.1049898E+00 0.2618585E-01 -0.2521916E-01 0.9666921E-03
75 1.016026 -0.103955 3.449517 0.8571596E-01 0.3459536E+00 0.3548796E+00 0.3319185E+01 0.4561899E-02 0.1055041E+00 -0.1245198E+00 -0.1901570E-01
77 0.166482 -0.370339 -2.364675 0.4213949E-01 0.1604126E+00 0.6438237E-01 0.2192082E+01 0.1002768E-01 0.4138700E-01 -0.4267085E-01 -0.1283849E-02
83 2.959486 0.353056 1.581917 0.9325246E-01 0.3885759E+00 0.4441358E+00 0.3400721E+01 0.1222796E-01 0.1198226E+00 -0.1425012E+00 -0.2267861E-01
84 1.463938 -2.726112 1.955383 0.8104094E-01 0.3251591E+00 0.3107700E+00 0.3216311E+01 0.3519242E-02 0.9776871E-01 -0.1142476E+00 -0.1647894E-01
85 2.959159 0.448172 -1.598115 0.1342328E+00 0.5582905E+00 0.9964908E+00 0.4343607E+01 0.1382717E-01 0.1940898E+00 -0.2486070E+00 -0.5451722E-01
88 -1.945052 0.931081 -2.303359 0.1017934E-01 0.4107178E-01 0.2973244E-02 0.8021755E+00 0.2802648E+00 0.8218078E-02 -0.6168212E-02 0.2049866E-02
89 -1.945280 0.891424 -0.727537 0.4397748E-01 0.1181576E+00 0.7634505E-01 0.3195474E+01 0.2890042E-02 0.3542501E-01 -0.4131061E-01 -0.5885601E-02
90 -1.938553 0.937105 2.329034 0.9456754E-02 0.3792586E-01 0.2516361E-02 0.7683892E+00 0.2115287E+00 0.7535219E-02 -0.5588973E-02 0.1946246E-02
91 -1.950500 0.890905 0.711944 0.4459779E-01 0.1184078E+00 0.7826027E-01 0.3264038E+01 0.4847011E-02 0.3583827E-01 -0.4207460E-01 -0.6236328E-02
93 -2.117395 1.500548 -1.194438 0.3072344E+00 -0.1547286E+01 0.5254944E+01 -0.6230063E+01 0.7162789E-03 0.1437727E+00 -0.6743669E+00 -0.5305942E+00
94 -2.125915 1.499069 1.175378 0.3061268E+00 -0.1537487E+01 0.5208646E+01 -0.6232141E+01 0.5864076E-03 0.1429953E+00 -0.6703623E+00 -0.5273670E+00
95 -1.346362 -3.058630 0.212985 0.4247271E-01 0.1213148E+00 0.7540874E-01 0.2936856E+01 0.8915610E-02 0.3506430E-01 -0.3979991E-01 -0.4735605E-02
98 -0.111439 2.289893 0.841160 0.4326756E-01 0.1652541E+00 0.6713743E-01 0.2223642E+01 0.1596108E-01 0.4285344E-01 -0.4439335E-01 -0.1539908E-02
99 -0.203006 2.372701 2.352877 0.1455651E+00 0.6063563E+00 0.1183836E+01 0.4577699E+01 0.1381932E-01 0.2167143E+00 -0.2818394E+00 -0.6512516E-01
100 -0.670073 3.551532 -0.804215 0.1378859E+00 0.5415257E+00 0.9949897E+00 0.4683032E+01 0.3207216E-01 0.1959202E+00 -0.2564590E+00 -0.6053879E-01
102 -0.678475 3.552867 0.790745 0.1401938E+00 0.5520036E+00 0.1032956E+01 0.4723012E+01 0.3658586E-01 0.2006306E+00 -0.2632603E+00 -0.6262969E-01
103 -0.711489 3.815093 -2.308348 0.2411290E+00 0.8858868E+00 0.3141536E+01 0.7266368E+01 0.3268741E-02 0.4158636E+00 -0.6102555E+00 -0.1943919E+00
106 -0.734405 3.816128 2.294059 0.2413553E+00 0.8883820E+00 0.3152116E+01 0.7257298E+01 0.4617957E-02 0.4166992E+00 -0.6113029E+00 -0.1946037E+00
107 -0.018695 0.871136 3.216308 0.1346825E+00 0.5586553E+00 0.1004102E+01 0.4365037E+01 0.1963224E-02 0.1947155E+00 -0.2497672E+00 -0.5505168E-01
108 -0.031827 0.861801 -3.228957 0.1365269E+00 0.5637323E+00 0.1028910E+01 0.4424903E+01 0.2983581E-02 0.1978912E+00 -0.2548494E+00 -0.5695817E-01
109 -0.194857 2.366347 -2.370590 0.1435831E+00 0.5978949E+00 0.1148702E+01 0.4537612E+01 0.1457907E-01 0.2126914E+00 -0.2759091E+00 -0.6321771E-01
113 2.717829 1.900819 -0.704999 0.1503505E+00 0.6259970E+00 0.1274797E+01 0.4679676E+01 0.1495862E-01 0.2263938E+00 -0.2962884E+00 -0.6989456E-01
114 2.720339 1.878234 0.697115 0.1780682E+00 0.7410189E+00 0.1824016E+01 0.5241163E+01 0.3367481E-01 0.2853282E+00 -0.3854016E+00 -0.1000734E+00
115 3.235660 3.141043 0.025902 0.2389917E+00 0.8757292E+00 0.3078912E+01 0.7242382E+01 0.4394217E-02 0.4102201E+00 -0.6015079E+00 -0.1912878E+00
118 -0.373627 -3.074905 -1.568077 0.1451921E+00 0.5467137E+00 0.1085255E+01 0.5055432E+01 0.1124253E+00 0.2062804E+00 -0.2758823E+00 -0.6960194E-01
119 -0.499432 -3.095886 1.586655 0.2057043E+00 0.7807032E+00 0.2280906E+01 0.6327024E+01 0.2144449E-01 0.3359309E+00 -0.4766859E+00 -0.1407551E+00
121 -1.353460 2.605681 -1.616587 0.1503571E+00 0.5745099E+00 0.1184227E+01 0.5099437E+01 0.9610192E-01 0.2178215E+00 -0.2920156E+00 -0.7419406E-01
123 -1.369138 2.604635 1.603713 0.1515996E+00 0.5778707E+00 0.1204270E+01 0.5139799E+01 0.9770039E-01 0.2200676E+00 -0.2956675E+00 -0.7559990E-01
124 -0.133218 -0.002998 -4.506170 0.2322457E+00 0.8545198E+00 0.2905835E+01 0.7076264E+01 0.1815356E-01 0.3943703E+00 -0.5751106E+00 -0.1807403E+00
126 0.162245 -0.368899 2.374612 0.4588123E-01 0.1770607E+00 0.8007651E-01 0.2288492E+01 0.1140489E-01 0.4639352E-01 -0.4852188E-01 -0.2128359E-02
127 0.082002 -0.256245 -0.501747 0.1930545E+00 0.6212332E+00 0.1887849E+01 0.7153057E+01 0.1382403E-01 0.2886937E+00 -0.4220791E+00 -0.1333854E+00
128 0.068579 -0.257757 0.526026 0.1954056E+00 0.6448594E+00 0.1982003E+01 0.7031423E+01 0.1568901E-01 0.2964049E+00 -0.4315949E+00 -0.1351900E+00
130 1.353898 2.019156 0.015035 0.4305789E-01 0.1679214E+00 0.6897337E-01 0.2170676E+01 0.1641904E-01 0.4317452E-01 -0.4436870E-01 -0.1194173E-02
131 3.879630 -0.710485 2.235727 0.2245678E+00 0.7955990E+00 0.2618885E+01 0.7186177E+01 0.3658809E-02 0.3708213E+00 -0.5427429E+00 -0.1719216E+00
132 -1.654235 0.040048 1.641170 0.6172988E-02 0.2341497E-01 0.7604009E-03 0.6113340E+00 0.1169040E+01 0.4498927E-02 -0.3144112E-02 0.1354816E-02
133 -1.693944 0.044663 -1.622535 0.6746353E-02 0.2561659E-01 0.9584922E-03 0.6479480E+00 0.9792236E+00 0.4961025E-02 -0.3517901E-02 0.1443124E-02
135 -1.055855 -0.176717 -3.347183 0.2299560E+00 0.8938001E+00 0.2962983E+01 0.6654477E+01 0.1944582E-01 0.3967905E+00 -0.5701311E+00 -0.1733405E+00
136 -1.035239 -0.173703 3.370952 0.2296278E+00 0.8885913E+00 0.2944479E+01 0.6677573E+01 0.1616439E-01 0.3953333E+00 -0.5685187E+00 -0.1731854E+00
137 0.358734 -2.525089 -2.688992 0.1521070E+00 0.6139263E+00 0.1264649E+01 0.4864958E+01 0.5434747E-01 0.2267680E+00 -0.3000543E+00 -0.7328638E-01
139 0.296859 -2.525001 2.705983 0.1373916E+00 0.5356583E+00 0.9744398E+00 0.4706077E+01 0.5186681E-01 0.1943118E+00 -0.2547090E+00 -0.6039719E-01
140 0.552190 -3.941247 2.222705 0.2227746E+00 0.8067249E+00 0.2619170E+01 0.6993005E+01 0.1126043E-01 0.3695138E+00 -0.5373463E+00 -0.1678326E+00
141 0.726580 -3.929854 -2.225971 0.2393856E+00 0.8685566E+00 0.3065236E+01 0.7322257E+01 0.2432476E-02 0.4097509E+00 -0.6023626E+00 -0.1926117E+00
142 1.572487 -2.693290 -1.961634 0.1406724E+00 0.5704546E+00 0.1068999E+01 0.4596282E+01 0.3505187E-01 0.2043246E+00 -0.2660354E+00 -0.6171089E-01
143 2.682491 -1.524064 -1.974865 0.1412194E+00 0.5604701E+00 0.1063059E+01 0.4708525E+01 0.2430952E-01 0.2033695E+00 -0.2666215E+00 -0.6325196E-01
144 2.689599 -1.602316 1.983524 0.1740982E+00 0.6730789E+00 0.1617737E+01 0.5557390E+01 0.5700923E-01 0.2680365E+00 -0.3678034E+00 -0.9976683E-01
145 -0.081156 0.022875 4.501424 0.2313927E+00 0.8563778E+00 0.2896444E+01 0.7017738E+01 0.1799092E-01 0.3931394E+00 -0.5721844E+00 -0.1790450E+00
146 0.003441 0.630726 0.008502 0.1830898E+00 0.5363169E+00 0.1534972E+01 0.7585172E+01 0.4461178E-02 0.2588885E+00 -0.3836978E+00 -0.1248093E+00
147 0.508385 3.303972 -1.511633 0.1517232E+00 0.5988554E+00 0.1230568E+01 0.4966430E+01 0.3698827E-01 0.2237332E+00 -0.2977524E+00 -0.7401929E-01
148 0.496904 3.312999 1.505430 0.1453794E+00 0.5750496E+00 0.1124248E+01 0.4816659E+01 0.3319561E-01 0.2112507E+00 -0.2787390E+00 -0.6748828E-01
149 0.795164 -3.200600 -0.868216 0.1498951E+00 0.6237226E+00 0.1261596E+01 0.4673054E+01 0.1679697E-01 0.2253992E+00 -0.2948677E+00 -0.6946851E-01
150 3.122438 -0.779072 0.893654 0.1204819E+00 0.5042313E+00 0.7806924E+00 0.4016549E+01 0.1371444E-01 0.1684248E+00 -0.2107918E+00 -0.4236697E-01
151 3.880548 -0.604648 -2.238882 0.2386543E+00 0.8563621E+00 0.3019968E+01 0.7388753E+01 0.9207627E-02 0.4063707E+00 -0.5986509E+00 -0.1922802E+00
152 1.880542 3.047659 -0.694658 0.1239157E+00 0.4945729E+00 0.7976298E+00 0.4291342E+01 0.2569300E-01 0.1708614E+00 -0.2180795E+00 -0.4721815E-01
153 1.877621 3.058830 0.720218 0.1331760E+00 0.5285790E+00 0.9317117E+00 0.4527725E+01 0.3720474E-01 0.1878157E+00 -0.2434866E+00 -0.5567092E-01
154 3.124407 -0.719775 -0.894857 0.1487397E+00 0.6308016E+00 0.1259112E+01 0.4561402E+01 0.9413548E-02 0.2250228E+00 -0.2923451E+00 -0.6732236E-01
155 -0.807942 0.014265 0.003559 0.2166631E+00 0.8595547E+00 0.2854621E+01 0.6265865E+01 0.8759868E-02 0.3676697E+00 -0.5204507E+00 -0.1527810E+00
156 2.473028 -0.368551 2.686983 0.1710037E+00 0.6571632E+00 0.1547781E+01 0.5524365E+01 0.4819036E-01 0.2607943E+00 -0.3572977E+00 -0.9650347E-01
157 0.703175 -3.209668 0.878042 0.1219138E+00 0.4996748E+00 0.7889651E+00 0.4133781E+01 0.1183588E-01 0.1693435E+00 -0.2137684E+00 -0.4442485E-01
158 2.442337 -0.330955 -2.689065 0.1753502E+00 0.6927154E+00 0.1684029E+01 0.5464732E+01 0.4387331E-01 0.2731819E+00 -0.3731849E+00 -0.1000030E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
66 1.244445 -1.298265 -2.523466 0.1166014E-01 0.5257224E-01 0.1032391E-02 0.7858920E+00 -0.4623338E+00 0.1048354E-01 -0.7824028E-02 0.2659516E-02
67 1.266952 -1.319852 2.511034 0.1098434E-01 0.4854613E-01 0.8702085E-03 0.7704569E+00 -0.3693359E+00 0.9649468E-02 -0.7162403E-02 0.2487065E-02
68 1.588648 -1.624004 0.052653 0.3837210E-02 0.1580464E-01 0.1101518E-03 0.4100665E+00 -0.3276177E+00 0.2904147E-02 -0.1857133E-02 0.1047014E-02
78 1.168512 1.109011 -1.666467 0.4112262E-02 0.1710151E-01 0.1283616E-03 0.4253175E+00 -0.2572355E+00 0.3153317E-02 -0.2031257E-02 0.1122060E-02
79 1.793321 0.309057 0.020865 0.4172038E-02 0.1691668E-01 0.1138218E-03 0.4404317E+00 -0.4279621E+00 0.3129889E-02 -0.2030610E-02 0.1099280E-02
82 -0.985855 0.688880 -1.706821 0.4833533E-02 0.1954334E-01 0.1516523E-03 0.4872166E+00 -0.5466909E+00 0.3653968E-02 -0.2422099E-02 0.1231869E-02
96 -0.893550 -1.788698 0.032966 0.3759617E-02 0.1494414E-01 0.1365157E-03 0.4191616E+00 -0.8714194E+00 0.2751690E-02 -0.1767346E-02 0.9843445E-03
97 1.197555 1.072958 1.690154 0.4011020E-02 0.1671233E-01 0.1282692E-03 0.4175106E+00 -0.3200468E+00 0.3076121E-02 -0.1974159E-02 0.1101962E-02
105 -1.459938 2.004331 -0.004906 0.6751250E-02 0.2930331E-01 0.3995434E-03 0.5671137E+00 -0.6121210E+00 0.5576314E-02 -0.3826801E-02 0.1749513E-02
122 0.553764 3.160124 0.000889 0.1250530E-01 0.5747648E-01 0.1308982E-02 0.8077551E+00 -0.6841922E+00 0.1151387E-01 -0.8658616E-02 0.2855251E-02
134 -1.035903 0.670581 1.726830 0.4784002E-02 0.1936231E-01 0.1514175E-03 0.4834018E+00 -0.5622973E+00 0.3617042E-02 -0.2393507E-02 0.1223535E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 57 1 13 2.492820 2.493859 29
2 149 1 24 1.914234 1.914792 23
3 118 1 26 1.944562 1.945525 23
4 142 1 33 1.945832 1.946371 23
5 137 1 39 1.915599 1.916197 23
6 141 1 41 1.744586 1.744591 21
7 124 2 5 1.755972 1.755998 23
8 98 3 15 2.442054 2.443184 27
9 123 3 23 1.925208 1.926455 23
10 99 3 25 1.925291 1.925805 26
11 102 3 34 1.951007 1.951546 23
12 148 3 40 1.935755 1.936291 23
13 106 3 43 1.740761 1.740764 20
14 69 4 16 2.635546 2.636398 29
15 150 4 22 1.976562 1.977212 23
16 83 4 27 2.079956 2.080547 25
17 144 4 35 1.840375 1.840802 22
18 156 4 38 1.848496 1.849051 22
19 131 4 44 1.742624 1.742649 24
20 77 5 13 2.445922 2.447089 27
21 108 5 18 1.949638 1.949945 23
22 135 5 28 1.758985 1.759041 22
23 71 5 29 2.123733 2.124274 27
24 61 5 39 1.993767 1.994349 25
25 115 6 8 1.744964 1.744970 21
26 130 6 15 2.433849 2.435026 27
27 113 6 20 1.913035 1.913417 23
28 114 6 27 1.847850 1.848295 23
29 152 6 31 1.999857 2.000433 23
30 153 6 40 1.970485 1.971036 23
31 145 7 9 1.757283 1.757306 23
32 126 7 16 2.407574 2.409020 27
33 136 7 19 1.759627 1.759666 22
34 107 7 25 1.954693 1.954998 23
35 59 7 32 1.975295 1.975872 25
36 75 7 38 2.147896 2.148511 27
37 55 10 16 2.502243 2.503289 29
38 119 10 17 1.777103 1.777275 22
39 157 10 24 1.973415 1.973898 23
40 139 10 32 1.933853 1.934609 23
41 84 10 35 2.149219 2.149984 25
42 140 10 37 1.745349 1.745385 22
43 73 11 13 2.605567 2.606627 29
44 85 11 20 1.956675 1.957123 25
45 154 11 22 1.916208 1.916666 23
46 158 11 29 1.862998 1.863451 22
47 143 11 33 1.945442 1.945917 23
48 151 11 42 1.745921 1.745929 23
49 50 12 15 2.450795 2.451965 29
50 109 12 18 1.930487 1.930963 23
51 121 12 21 1.928528 1.929803 23
52 103 12 30 1.741154 1.741157 20
53 147 12 31 1.919374 1.919901 23
54 100 12 34 1.957716 1.958239 23
55 127 13 36 1.579863 1.579873 21
56 132 14 19 3.230283 3.260650 35
57 133 14 28 3.174712 3.200958 35
58 155 14 36 1.528831 1.528907 21
59 91 14 45 1.727103 1.733286 23
60 89 14 46 1.732356 1.738989 25
61 146 15 36 1.604685 1.604712 21
62 128 16 36 1.574223 1.574243 22
63 95 17 47 1.721847 1.725805 26
64 90 19 23 2.963999 2.974574 33
65 88 21 28 2.930103 2.943173 33
66 93 21 46 1.007297 1.007376 18
67 94 23 45 1.008398 1.008479 19

Timing

Factor
Cpu 32731.89
System 356.85
Elapsed 33719.76


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