GENERAL INFO

Title: /AsMoW As01Mo04W05O34-0H-iso-2532
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115732
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O34W5
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: -9
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 1.00
System 0.05
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.06
Elapsed 3.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.03
Elapsed 2.20

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -285.5452 eV
Kinetic Energy 352.0046 eV
Coulomb (Steric+OrbInt) Energy -13.6319 eV
XC Energy -341.9676 eV
Solvation -101.1181 eV
Total Bonding Energy -390.2581 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063746
Orthogonalized Fragments: 0.00040040438469
SCF: 0.00022879340911

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
0.94618754 0.97298294 -28.91160835 28.94344596

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.68255005 -3.30116143 -3.49232818 -49.46554787 -0.74030004 86.14809792

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.968916 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.542 40.529 206.133 295.203
Internal Energy (kcal.mol-1): 0.889 0.889 100.703 102.480
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.487 191.449
G (kJ.mol-1 // kcal.mol-1) -37591.2 // -8984.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.111266 -3.588533 -0.051048
W 0.097399 3.580533 -0.044779
W 1.097473 1.893582 2.919919
W -3.158200 -1.703436 -0.050372
W 1.088171 -1.899317 2.920929
O 4.750837 -2.519463 0.120656
O 1.437831 2.507616 4.545843
O -4.556492 2.843184 0.134101
O 0.789211 -1.391872 0.344890
O 0.011231 -0.000851 -2.056098
O 0.778273 1.380754 0.351431
O -1.622507 -0.016724 0.310824
O -2.921060 -1.701697 -1.805082
O 3.364823 -0.000271 0.380617
O -2.915904 1.728786 -1.793560
O 1.503828 0.000474 3.128967
O 2.933303 1.606166 -1.780302
O -0.740854 -1.295182 3.114711
O -0.051177 3.318623 -1.791198
O -1.669572 -2.886973 0.332073
O -1.680485 2.890198 0.356634
O -0.022949 -3.339377 -1.799538
O -0.742360 1.301077 3.119292
O 2.942375 -1.619267 -1.774425
O 2.751018 -2.086372 2.074527
O 4.745373 2.521019 0.103427
O 2.754856 2.088194 2.068092
O -4.145730 0.003527 -0.044391
O 0.423189 -3.427074 2.048730
O 2.065724 3.569755 -0.076808
O -3.175837 -1.340698 2.065951
O -4.530671 -2.819408 0.137953
O -3.188964 1.346065 2.086108
O 2.076309 -3.579642 -0.065301
O 0.426026 3.421771 2.047053
O -0.177628 -5.336367 0.101224
O 1.426124 -2.510426 4.548664
O -0.184351 5.330696 0.098430
O -2.885182 -0.001845 4.570725
Mo -2.211467 0.009668 2.938108
Mo 3.105590 -1.886897 -0.038990
Mo -3.191399 1.731687 -0.053618
Mo 3.101169 1.884333 -0.047636
As -0.009107 -0.006014 -0.408335

Total CPs

Type CP Number
3,-3 44
3,+1 21
3,-1 58
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.111266 -3.588533 -0.051048 0.4361415E+07
2 0.097399 3.580533 -0.044779 0.4361415E+07
3 1.097473 1.893582 2.919919 0.4361415E+07
4 -3.158200 -1.703436 -0.050372 0.4361415E+07
5 1.088171 -1.899317 2.920929 0.4361415E+07
6 4.750837 -2.519463 0.120656 0.3192761E+03
7 1.437831 2.507616 4.545843 0.3191570E+03
8 -4.556492 2.843184 0.134101 0.3192766E+03
9 0.789211 -1.391872 0.344890 0.3190259E+03
10 0.011231 -0.000851 -2.056098 0.3192142E+03
11 0.778273 1.380754 0.351431 0.3190275E+03
12 -1.622507 -0.016724 0.310824 0.3190179E+03
13 -2.921060 -1.701697 -1.805082 0.3192143E+03
14 3.364823 -0.000271 0.380617 0.3189473E+03
15 -2.915904 1.728786 -1.793560 0.3193510E+03
16 1.503828 0.000474 3.128967 0.3188568E+03
17 2.933303 1.606166 -1.780302 0.3193528E+03
18 -0.740854 -1.295182 3.114711 0.3189181E+03
19 -0.051177 3.318623 -1.791198 0.3192169E+03
20 -1.669572 -2.886973 0.332073 0.3188093E+03
21 -1.680485 2.890198 0.356634 0.3188793E+03
22 -0.022949 -3.339377 -1.799538 0.3192145E+03
23 -0.742360 1.301077 3.119292 0.3189172E+03
24 2.942375 -1.619267 -1.774425 0.3193521E+03
25 2.751018 -2.086372 2.074527 0.3189926E+03
26 4.745373 2.521019 0.103427 0.3192763E+03
27 2.754856 2.088194 2.068092 0.3189931E+03
28 -4.145730 0.003527 -0.044391 0.3189517E+03
29 0.423189 -3.427074 2.048730 0.3189553E+03
30 2.065724 3.569755 -0.076808 0.3189446E+03
31 -3.175837 -1.340698 2.065951 0.3190496E+03
32 -4.530671 -2.819408 0.137953 0.3191539E+03
33 -3.188964 1.346065 2.086108 0.3190903E+03
34 2.076309 -3.579642 -0.065301 0.3189436E+03
35 0.426026 3.421771 2.047053 0.3189539E+03
36 -0.177628 -5.336367 0.101224 0.3191532E+03
37 1.426124 -2.510426 4.548664 0.3191561E+03
38 -0.184351 5.330696 0.098430 0.3191531E+03
39 -2.885182 -0.001845 4.570725 0.3192650E+03
40 -2.211467 0.009668 2.938108 0.1240652E+06
41 3.105590 -1.886897 -0.038990 0.1240649E+06
42 -3.191399 1.731687 -0.053618 0.1240649E+06
43 3.101169 1.884333 -0.047636 0.1240649E+06
44 -0.009107 -0.006014 -0.408335 0.4276108E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 1.761274 1.715274 1.174941 0.2122814E-01 0.8183954E-01 0.9577219E-02 0.1370366E+01 -0.6670107E+01 0.1831284E-01 -0.1616580E-01 0.2147041E-02
48 -0.914452 1.507913 0.170847 0.8722290E-02 0.3520474E-01 0.9422235E-03 0.7234296E+00 -0.1392434E+01 0.6928629E-02 -0.5056074E-02 0.1872555E-02
50 -3.371717 0.013285 1.279889 0.1172488E-01 0.5452086E-01 0.1851055E-02 0.7648289E+00 -0.1205133E+01 0.1082427E-01 -0.8018332E-02 0.2805941E-02
53 -2.225556 -0.423007 1.440617 0.2064091E-01 0.7651489E-01 0.7268975E-02 0.1398777E+01 -0.2784768E+01 0.1721195E-01 -0.1529518E-01 0.1916771E-02
54 0.000037 0.003140 3.106342 0.1275742E-01 0.6392676E-01 0.2724244E-02 0.7508195E+00 -0.1250359E+01 0.1265435E-01 -0.9327017E-02 0.3327336E-02
55 -2.277303 0.488965 1.374771 0.1972078E-01 0.7334210E-01 0.7263455E-02 0.1352488E+01 -0.4157742E+01 0.1635678E-01 -0.1437803E-01 0.1978746E-02
57 -0.540395 0.823077 1.465709 0.5270422E-02 0.2004106E-01 0.2997103E-03 0.5488260E+00 -0.1374365E+01 0.3798471E-02 -0.2586677E-02 0.1211795E-02
58 -2.846283 0.185669 0.086821 0.2906770E-01 0.1152926E+00 0.1783845E-01 0.1642466E+01 -0.3561816E+01 0.2710559E-01 -0.2538805E-01 0.1717544E-02
63 -1.288746 -2.023869 1.711728 0.4788264E-02 0.1937291E-01 0.4549921E-03 0.4838549E+00 -0.4706650E+01 0.3619387E-02 -0.2395548E-02 0.1223839E-02
64 -0.882117 -1.525600 0.158131 0.9171198E-02 0.3719972E-01 0.1045681E-02 0.7443609E+00 -0.1386519E+01 0.7353705E-02 -0.5407479E-02 0.1946226E-02
66 -1.347367 2.006405 1.729276 0.4860205E-02 0.1976599E-01 0.4589536E-03 0.4861672E+00 -0.3362439E+01 0.3694730E-02 -0.2447964E-02 0.1246767E-02
71 1.743995 -1.719368 1.198310 0.2141544E-01 0.8283975E-01 0.9910388E-02 0.1373787E+01 -0.7760857E+01 0.1854847E-01 -0.1638699E-01 0.2161472E-02
72 -0.526311 -0.840796 1.461461 0.5350465E-02 0.2033780E-01 0.3100708E-03 0.5545769E+00 -0.1378904E+01 0.3859586E-02 -0.2634723E-02 0.1224864E-02
79 1.688856 -2.904346 1.253472 0.1190114E-01 0.5540675E-01 0.1899531E-02 0.7715511E+00 -0.1198452E+01 0.1101567E-01 -0.8179657E-02 0.2836015E-02
82 0.681019 -2.227405 1.358448 0.2261105E-01 0.8378644E-01 0.9627948E-02 0.1486987E+01 -0.4188592E+01 0.1915563E-01 -0.1736465E-01 0.1790979E-02
84 1.688241 2.899550 1.247415 0.1190233E-01 0.5542689E-01 0.1903381E-02 0.7713992E+00 -0.1199775E+01 0.1101933E-01 -0.8181929E-02 0.2837397E-02
86 1.771935 -0.001494 0.190597 0.8201913E-02 0.3274694E-01 0.8191071E-03 0.7019416E+00 -0.1396945E+01 0.6415592E-02 -0.4644449E-02 0.1771144E-02
90 0.969544 -0.007965 1.474945 0.5368304E-02 0.2037064E-01 0.3043149E-03 0.5567630E+00 -0.1358286E+01 0.3867673E-02 -0.2642688E-02 0.1224986E-02
91 0.677191 2.221102 1.359436 0.2267835E-01 0.8423371E-01 0.9732357E-02 0.1486437E+01 -0.4195658E+01 0.1925595E-01 -0.1745348E-01 0.1802472E-02
97 1.587055 -2.351838 0.095821 0.2793580E-01 0.1093863E+00 0.1593451E-01 0.1620263E+01 -0.3406997E+01 0.2561582E-01 -0.2388507E-01 0.1730751E-02
100 1.578962 2.339301 0.093746 0.2766790E-01 0.1080923E+00 0.1557273E-01 0.1613536E+01 -0.3419241E+01 0.2528250E-01 -0.2354192E-01 0.1740575E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.919666 2.323063 0.048254 0.2087295E+00 0.7751696E+00 0.2321611E+01 0.6529144E+01 0.1746824E-01 0.3400780E+00 -0.4863637E+00 -0.1462856E+00
47 -3.175915 1.517818 1.061855 0.7675071E-01 0.3100816E+00 0.2766309E+00 0.3080406E+01 0.2080741E-01 0.9147931E-01 -0.1054382E+00 -0.1395891E-01
49 -3.674864 0.812529 -0.044411 0.1257384E+00 0.4755883E+00 0.7818719E+00 0.4572584E+01 0.4918679E-01 0.1698758E+00 -0.2208546E+00 -0.5097878E-01
51 -3.665452 -0.790685 -0.043333 0.1337847E+00 0.5123277E+00 0.9168366E+00 0.4706982E+01 0.4269046E-01 0.1858678E+00 -0.2436537E+00 -0.5778591E-01
56 -2.710620 -0.703176 2.460021 0.1607430E+00 0.6157095E+00 0.1346327E+01 0.5318521E+01 0.4315814E-01 0.2390626E+00 -0.3241978E+00 -0.8513520E-01
59 -2.357751 -2.322551 0.146576 0.1398135E+00 0.5809907E+00 0.1088249E+01 0.4467104E+01 0.5660888E-02 0.2049712E+00 -0.2646947E+00 -0.5972352E-01
60 -3.029631 -1.699880 -0.996074 0.2228101E+00 0.8706439E+00 0.2785230E+01 0.6481328E+01 0.7259512E-02 0.3802293E+00 -0.5427977E+00 -0.1625684E+00
61 -2.342739 -0.842925 0.121273 0.5871385E-01 0.2251484E+00 0.1411278E+00 0.2714637E+01 0.2162445E-01 0.6299125E-01 -0.6969540E-01 -0.6704143E-02
62 -3.154465 -1.501514 1.059600 0.8628482E-01 0.3465858E+00 0.3571363E+00 0.3349858E+01 0.2114745E-01 0.1061398E+00 -0.1256332E+00 -0.1949340E-01
65 -2.365272 0.843750 0.119534 0.4779342E-01 0.1849810E+00 0.8967714E-01 0.2344766E+01 0.2159243E-01 0.4890256E-01 -0.5155986E-01 -0.2657301E-02
67 -2.718872 0.715656 2.471079 0.1659086E+00 0.6367425E+00 0.1444445E+01 0.5421224E+01 0.4596186E-01 0.2499539E+00 -0.3407222E+00 -0.9076828E-01
73 -1.925362 -0.009376 1.589950 0.2313127E-01 0.8926938E-01 0.1486541E-01 0.1449583E+01 0.1181910E+00 0.2027004E-01 -0.1822273E-01 0.2047306E-02
74 -1.426173 -0.666909 3.019191 0.1218019E+00 0.5077149E+00 0.7934547E+00 0.4062092E+01 0.1235196E-01 0.1705518E+00 -0.2141750E+00 -0.4362312E-01
75 -1.426404 0.679072 3.021813 0.1247303E+00 0.5179545E+00 0.8325065E+00 0.4142619E+01 0.1449551E-01 0.1757294E+00 -0.2219702E+00 -0.4624080E-01
76 -0.830238 -3.203232 0.146686 0.1355983E+00 0.5623506E+00 0.1016939E+01 0.4385607E+01 0.3260390E-02 0.1964855E+00 -0.2523833E+00 -0.5589781E-01
77 -0.843135 3.200595 0.161980 0.1368941E+00 0.5641786E+00 0.1031331E+01 0.4441241E+01 0.5534168E-02 0.1984320E+00 -0.2558193E+00 -0.5738734E-01
78 -0.785689 -0.012406 -0.065663 0.1600054E+00 0.3735702E+00 0.8377068E+00 0.8698917E+01 0.3992299E-02 0.1976640E+00 -0.3019355E+00 -0.1042715E+00
80 -0.043261 -4.530139 0.032570 0.2190471E+00 0.8220592E+00 0.2604885E+01 0.6672254E+01 0.1956634E-01 0.3655510E+00 -0.5255872E+00 -0.1600362E+00
81 0.122398 1.564256 3.015107 0.1395623E+00 0.5830019E+00 0.1083020E+01 0.4438368E+01 0.1405927E-01 0.2049827E+00 -0.2642149E+00 -0.5923223E-01
83 0.278445 -3.486484 1.051434 0.9015907E-01 0.3646589E+00 0.3959414E+00 0.3425643E+01 0.2038298E-01 0.1128261E+00 -0.1344875E+00 -0.2166139E-01
85 0.440850 -2.441605 0.137908 0.5572557E-01 0.2120768E+00 0.1237612E+00 0.2641664E+01 0.1868921E-01 0.5868928E-01 -0.6435936E-01 -0.5670083E-02
87 0.368631 0.661948 -0.045193 0.1601945E+00 0.3714057E+00 0.8364901E+00 0.8766858E+01 0.2900550E-02 0.1975702E+00 -0.3022889E+00 -0.1047187E+00
88 0.000914 -0.003511 -1.211079 0.2065940E+00 0.6005881E+00 0.1724302E+01 0.8283857E+01 0.1183136E-02 0.3073974E+00 -0.4646478E+00 -0.1572504E+00
89 0.374043 -0.673494 -0.048635 0.1596883E+00 0.3698420E+00 0.8291840E+00 0.8757608E+01 0.2708288E-02 0.1965958E+00 -0.3007311E+00 -0.1041353E+00
92 0.930236 1.629871 1.600873 0.2740373E-01 0.9924698E-01 0.2028310E-01 0.1729466E+01 0.6834897E-01 0.2369301E-01 -0.2257427E-01 0.1118739E-02
93 0.428469 2.432117 0.144152 0.5519144E-01 0.2099236E+00 0.1209455E+00 0.2626262E+01 0.1881123E-01 0.5795870E-01 -0.6343650E-01 -0.5477800E-02
95 1.152221 -3.565869 -0.054406 0.1360156E+00 0.5208259E+00 0.9497880E+00 0.4759577E+01 0.4355746E-01 0.1900923E+00 -0.2499781E+00 -0.5988581E-01
98 1.299996 0.883562 3.020887 0.1379047E+00 0.5758853E+00 0.1056143E+01 0.4404626E+01 0.1379712E-01 0.2016708E+00 -0.2593703E+00 -0.5769952E-01
99 1.908219 1.604127 0.142612 0.4436062E-01 0.1704870E+00 0.7471047E-01 0.2246904E+01 0.2210339E-01 0.4437567E-01 -0.4612958E-01 -0.1753913E-02
101 1.281341 2.225302 3.796433 0.2233332E+00 0.8051947E+00 0.2629983E+01 0.7035599E+01 0.1433119E-02 0.3702419E+00 -0.5391851E+00 -0.1689432E+00
103 1.976463 1.990534 2.451113 0.1714205E+00 0.6669288E+00 0.1583446E+01 0.5465607E+01 0.3529971E-01 0.2630369E+00 -0.3593416E+00 -0.9630471E-01
104 2.901569 1.984692 1.056008 0.8071779E-01 0.3268794E+00 0.3090157E+00 0.3178150E+01 0.2069701E-01 0.9776622E-01 -0.1138126E+00 -0.1604638E-01
105 2.546363 -2.766006 -0.048282 0.1234004E+00 0.4676604E+00 0.7502193E+00 0.4506887E+01 0.4769778E-01 0.1657639E+00 -0.2146127E+00 -0.4884882E-01
106 1.270739 -2.229469 3.798416 0.2232231E+00 0.8046072E+00 0.2626622E+01 0.7034955E+01 0.1786474E-02 0.3699502E+00 -0.5387485E+00 -0.1687984E+00
107 1.970019 -1.991942 2.454984 0.1707452E+00 0.6645344E+00 0.1570136E+01 0.5449332E+01 0.3462913E-01 0.2616419E+00 -0.3571502E+00 -0.9550832E-01
108 1.915442 -1.610845 0.143611 0.4539845E-01 0.1751129E+00 0.7924234E-01 0.2273509E+01 0.2042728E-01 0.4577385E-01 -0.4776947E-01 -0.1995623E-02
109 2.538594 2.759703 -0.058218 0.1242832E+00 0.4711901E+00 0.7624076E+00 0.4526588E+01 0.4780610E-01 0.1674018E+00 -0.2170061E+00 -0.4960429E-01
110 3.225050 0.887324 0.170188 0.1288682E+00 0.5246591E+00 0.8814316E+00 0.4318294E+01 0.6194554E-02 0.1818445E+00 -0.2325243E+00 -0.5067976E-01
111 3.982046 -2.225066 0.047580 0.2089795E+00 0.7741558E+00 0.2323642E+01 0.6550747E+01 0.1676159E-01 0.3403301E+00 -0.4871212E+00 -0.1467911E+00
112 3.227146 -0.888853 0.174198 0.1290208E+00 0.5254470E+00 0.8840097E+00 0.4320331E+01 0.6304344E-02 0.1821622E+00 -0.2329627E+00 -0.5080046E-01
113 3.977143 2.224664 0.034297 0.2091289E+00 0.7735685E+00 0.2324609E+01 0.6563536E+01 0.1652196E-01 0.3404841E+00 -0.4875761E+00 -0.1470920E+00
114 -3.898165 -2.303425 0.052901 0.2185636E+00 0.8226509E+00 0.2598774E+01 0.6642946E+01 0.1990604E-01 0.3648096E+00 -0.5239564E+00 -0.1591468E+00
115 -3.042639 1.726933 -0.981536 0.2129693E+00 0.8261056E+00 0.2503522E+01 0.6335377E+01 0.1012721E-01 0.3557547E+00 -0.5049830E+00 -0.1492283E+00
116 -2.384652 2.331084 0.155077 0.1294286E+00 0.5323440E+00 0.8984349E+00 0.4286849E+01 0.4777209E-02 0.1838106E+00 -0.2345352E+00 -0.5072458E-01
117 -2.571292 0.003537 3.808250 0.2113463E+00 0.7499433E+00 0.2296804E+01 0.6890371E+01 0.7845812E-03 0.3402984E+00 -0.4931109E+00 -0.1528126E+00
118 1.139957 3.557006 -0.057502 0.1347772E+00 0.5165488E+00 0.9313669E+00 0.4726383E+01 0.4277081E-01 0.1878168E+00 -0.2464964E+00 -0.5867958E-01
119 -0.053275 4.523374 0.033873 0.2188271E+00 0.8210453E+00 0.2599250E+01 0.6669317E+01 0.1881396E-01 0.3649997E+00 -0.5247381E+00 -0.1597384E+00
120 0.118433 -1.563582 3.013229 0.1422044E+00 0.5935002E+00 0.1126632E+01 0.4498289E+01 0.1544253E-01 0.2101557E+00 -0.2719363E+00 -0.6178063E-01
121 0.932363 -1.639540 1.597872 0.2721320E-01 0.9844451E-01 0.1984767E-01 0.1723406E+01 0.7063273E-01 0.2347658E-01 -0.2234203E-01 0.1134548E-02
122 0.019091 3.436898 -0.985691 0.2219779E+00 0.8700630E+00 0.2768547E+01 0.6445332E+01 0.6696060E-02 0.3786707E+00 -0.5398257E+00 -0.1611550E+00
123 0.040602 -3.451836 -0.993173 0.2224934E+00 0.8715709E+00 0.2781077E+01 0.6459104E+01 0.7374263E-02 0.3798271E+00 -0.5417615E+00 -0.1619344E+00
124 0.273513 3.479887 1.053836 0.9138623E-01 0.3700081E+00 0.4085621E+00 0.3453053E+01 0.2081714E-01 0.1149037E+00 -0.1373055E+00 -0.2240172E-01
125 0.736157 2.699654 2.439914 0.1670640E+00 0.6477709E+00 0.1494861E+01 0.5390924E+01 0.3205265E-01 0.2534653E+00 -0.3449879E+00 -0.9152257E-01
126 1.295957 -0.886505 3.021259 0.1350553E+00 0.5634153E+00 0.1008631E+01 0.4348146E+01 0.1368973E-01 0.1959780E+00 -0.2511023E+00 -0.5512423E-01
127 0.730542 -2.705495 2.441188 0.1683040E+00 0.6522136E+00 0.1518805E+01 0.5420601E+01 0.3278146E-01 0.2560102E+00 -0.3489669E+00 -0.9295678E-01
128 3.007522 1.735776 -0.971468 0.2123702E+00 0.8248808E+00 0.2490145E+01 0.6315068E+01 0.1017901E-01 0.3545292E+00 -0.5028383E+00 -0.1483090E+00
129 2.901666 -1.985034 1.063439 0.8100459E-01 0.3276637E+00 0.3110624E+00 0.3189340E+01 0.2110636E-01 0.9815358E-01 -0.1143912E+00 -0.1623765E-01
130 3.014346 -1.744032 -0.964271 0.2120355E+00 0.8238358E+00 0.2481647E+01 0.6306478E+01 0.1039875E-01 0.3537852E+00 -0.5016115E+00 -0.1478263E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -3.032963 0.021194 1.130688 0.1117898E-01 0.5061924E-01 0.9785719E-03 0.7608538E+00 -0.5423003E+00 0.1004128E-01 -0.7427757E-02 0.2613527E-02
68 -0.943621 1.502537 1.310694 0.3729514E-02 0.1522043E-01 0.9742676E-04 0.4060753E+00 -0.2437162E+00 0.2794266E-02 -0.1783423E-02 0.1010843E-02
69 -0.028692 -0.000393 1.733577 0.3185640E-02 0.1226292E-01 0.5667117E-04 0.3875673E+00 -0.1699008E+00 0.2241849E-02 -0.1417969E-02 0.8238806E-03
70 -0.919227 -1.531567 1.315951 0.3788509E-02 0.1548919E-01 0.1036166E-03 0.4096047E+00 -0.1830746E+00 0.2845884E-02 -0.1819470E-02 0.1026414E-02
94 1.538246 -2.627596 1.111446 0.1144788E-01 0.5201231E-01 0.1057674E-02 0.7703984E+00 -0.5715510E+00 0.1033831E-01 -0.7673543E-02 0.2664768E-02
96 1.779255 -0.005092 1.308042 0.3691505E-02 0.1501616E-01 0.9298572E-04 0.4046319E+00 -0.2126724E+00 0.2755860E-02 -0.1757681E-02 0.9981791E-03
102 1.535345 2.617774 1.105087 0.1142979E-01 0.5188148E-01 0.1048217E-02 0.7703079E+00 -0.5633342E+00 0.1031211E-01 -0.7653850E-02 0.2658260E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 85 1 13 2.332745 2.334297 28
2 76 1 24 1.952012 1.952366 26
3 123 1 26 1.771246 1.771288 24
4 83 1 33 2.128951 2.129410 27
5 95 1 39 1.965115 1.965597 25
6 80 1 41 1.778080 1.778099 24
7 111 2 5 1.769878 1.769911 23
8 93 3 15 2.336578 2.338148 29
9 122 3 23 1.772188 1.772235 24
10 77 3 25 1.948991 1.949395 26
11 118 3 34 1.968615 1.969091 25
12 124 3 40 2.123431 2.123884 26
13 119 3 43 1.778472 1.778489 25
14 73 4 16 2.692618 2.694440 31
15 74 4 22 1.973962 1.974688 27
16 75 4 27 1.964393 1.965095 27
17 56 4 35 1.874609 1.875175 23
18 67 4 38 1.862085 1.862595 23
19 117 4 44 1.766199 1.766232 22
20 108 5 13 2.399589 2.401142 27
21 112 5 18 1.950033 1.950589 26
22 130 5 28 1.763519 1.763646 24
23 129 5 29 2.152317 2.152953 28
24 105 5 39 1.981287 1.981987 25
25 101 6 8 1.771020 1.771023 23
26 92 6 15 2.638562 2.640042 29
27 98 6 20 1.947481 1.947952 26
28 81 6 27 1.943141 1.943677 26
29 103 6 31 1.873606 1.873980 25
30 125 6 40 1.883639 1.884044 26
31 46 7 9 1.770351 1.770386 23
32 65 7 16 2.377222 2.378933 27
33 115 7 19 1.761620 1.761716 23
34 116 7 25 1.947643 1.948169 25
35 49 7 32 1.974176 1.974866 24
36 47 7 38 2.174198 2.174800 27
37 61 10 16 2.309505 2.311057 27
38 60 10 17 1.770663 1.770695 23
39 59 10 24 1.939855 1.940232 24
40 51 10 32 1.972049 1.972530 25
41 62 10 35 2.147256 2.147717 27
42 114 10 37 1.778914 1.778931 23
43 121 11 13 2.642509 2.643966 29
44 126 11 20 1.955827 1.956276 26
45 120 11 22 1.935940 1.936480 27
46 107 11 29 1.875219 1.875602 24
47 127 11 33 1.880684 1.881079 25
48 106 11 42 1.771211 1.771216 23
49 99 12 15 2.410123 2.411678 29
50 110 12 18 1.950551 1.951108 24
51 128 12 21 1.762864 1.762990 24
52 113 12 30 1.769631 1.769668 24
53 104 12 31 2.153555 2.154190 26
54 109 12 34 1.978294 1.978993 25
55 89 13 36 1.767841 1.767864 24
56 88 14 36 1.647897 1.647903 22
57 87 15 36 1.766448 1.766470 25
58 78 16 36 1.766455 1.766486 24

Timing

Factor
Cpu 122247.25
System 268.66
Elapsed 123131.56


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