GENERAL INFO

Title: /SiMoW Si01Mo02W07O31-3H-iso-3601
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114698
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo2O31SiW7
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: -1
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 0.31
System 0.04
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.54
System 0.04
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -311.0345 eV
Kinetic Energy 316.9635 eV
Coulomb (Steric+OrbInt) Energy -68.6559 eV
XC Energy -292.0158 eV
Solvation -2.7588 eV
Total Bonding Energy -357.5015 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063549
Orthogonalized Fragments: 0.00039884372060
SCF: 0.00028785641579

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
-12.34128118 -12.92744923 -12.49680586 21.80817098

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.50773073 -3.25518057 -1.92367667 15.58563936 10.26503959 -6.07790863

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.707148 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.663 40.586 197.605 286.854
Internal Energy (kcal.mol-1): 0.889 0.889 116.715 118.492
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.077 183.038
G (kJ.mol-1 // kcal.mol-1) -34353.2 // -8210.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.394389 -2.286795 2.785483
W 0.045530 2.419765 -2.449065
W 1.341032 -2.538448 -0.455953
W 2.418411 2.704368 0.039558
W -2.397940 2.854661 0.396236
W -2.499210 0.107367 2.345782
W 2.711567 0.379514 -2.414048
O 2.848868 -3.080519 0.189650
O 3.542086 3.994354 0.236612
O -3.625070 3.991419 -0.006760
O 1.316948 -0.799330 1.070120
O -0.275261 -1.343360 -0.713883
O 1.020042 1.036622 -0.862725
O -0.923934 0.897105 0.912514
O -2.875381 -1.139389 0.946529
O 2.241110 -1.297182 -1.682000
O 3.804767 0.510216 3.879055
O 3.085513 1.409474 1.251868
O 0.271980 3.597533 4.034336
O 1.183416 1.158372 3.123685
O -0.992762 0.852228 -2.820537
O -1.025659 -1.122381 2.924937
O -1.275544 2.905408 -1.115685
O -0.352375 3.485126 -3.732566
O 1.066292 3.133072 1.256549
O 0.784204 -3.865408 -1.636840
O 4.257947 -1.083876 1.729510
O 3.919130 -0.052236 -3.565555
O 3.543257 1.597885 -1.339978
O -3.385046 1.529964 1.311204
O 1.988531 -1.608273 3.411455
O 1.549267 1.416519 -3.401328
O -1.573275 1.487214 3.368993
O -3.735045 -0.282292 3.471128
O -1.502128 3.630830 1.726688
O 0.392237 -3.233467 1.185023
O 1.433160 3.397173 -1.518251
O 0.035712 -3.516678 3.937365
Mo 0.012545 2.438006 2.796596
Mo 3.037130 -0.114534 2.461903
Si 0.181179 -0.001169 0.108142
H -1.573774 0.915677 -3.608042
H -3.592903 -1.783829 1.122235
H 1.312557 -4.682008 -1.774340

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,-1 61
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.394389 -2.286795 2.785483 0.4361415E+07
2 0.045530 2.419765 -2.449065 0.4361414E+07
3 1.341032 -2.538448 -0.455953 0.4361413E+07
4 2.418411 2.704368 0.039558 0.4361414E+07
5 -2.397940 2.854661 0.396236 0.4361416E+07
6 -2.499210 0.107367 2.345782 0.4361414E+07
7 2.711567 0.379514 -2.414048 0.4361415E+07
8 2.848868 -3.080519 0.189650 0.3194819E+03
9 3.542086 3.994354 0.236612 0.3194355E+03
10 -3.625070 3.991419 -0.006760 0.3194303E+03
11 1.316948 -0.799330 1.070120 0.3187686E+03
12 -0.275261 -1.343360 -0.713883 0.3188969E+03
13 1.020042 1.036622 -0.862725 0.3186648E+03
14 -0.923934 0.897105 0.912514 0.3186853E+03
15 -2.875381 -1.139389 0.946529 0.3187659E+03
16 2.241110 -1.297182 -1.682000 0.3188456E+03
17 3.804767 0.510216 3.879055 0.3195085E+03
18 3.085513 1.409474 1.251868 0.3189047E+03
19 0.271980 3.597533 4.034336 0.3195522E+03
20 1.183416 1.158372 3.123685 0.3192965E+03
21 -0.992762 0.852228 -2.820537 0.3187605E+03
22 -1.025659 -1.122381 2.924937 0.3188279E+03
23 -1.275544 2.905408 -1.115685 0.3188021E+03
24 -0.352375 3.485126 -3.732566 0.3194674E+03
25 1.066292 3.133072 1.256549 0.3189396E+03
26 0.784204 -3.865408 -1.636840 0.3187510E+03
27 4.257947 -1.083876 1.729510 0.3195447E+03
28 3.919130 -0.052236 -3.565555 0.3194213E+03
29 3.543257 1.597885 -1.339978 0.3190655E+03
30 -3.385046 1.529964 1.311204 0.3189813E+03
31 1.988531 -1.608273 3.411455 0.3190347E+03
32 1.549267 1.416519 -3.401328 0.3190315E+03
33 -1.573275 1.487214 3.368993 0.3190597E+03
34 -3.735045 -0.282292 3.471128 0.3194719E+03
35 -1.502128 3.630830 1.726688 0.3191902E+03
36 0.392237 -3.233467 1.185023 0.3190016E+03
37 1.433160 3.397173 -1.518251 0.3190090E+03
38 0.035712 -3.516678 3.937365 0.3194277E+03
39 0.012545 2.438006 2.796596 0.1240648E+06
40 3.037130 -0.114534 2.461903 0.1240645E+06
41 0.181179 -0.001169 0.108142 0.1943379E+04
42 -1.573774 0.915677 -3.608042 0.4547755E+00
43 -3.592903 -1.783829 1.122235 0.4551262E+00
44 1.312557 -4.682008 -1.774340 0.4462986E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.947585 2.072260 1.996850 0.1255482E-01 0.5150518E-01 0.1693779E-02 0.9073607E+00 -0.1194722E+01 0.1053144E-01 -0.8186580E-02 0.2344858E-02
48 -0.303746 -0.536400 1.653622 0.9696455E-02 0.3635755E-01 0.1126901E-02 0.8356805E+00 -0.1529255E+01 0.7325561E-02 -0.5561736E-02 0.1763825E-02
51 0.059946 2.896523 -0.076680 0.4934034E-02 0.2024037E-01 0.4314228E-03 0.4868536E+00 -0.2201668E+01 0.3783982E-02 -0.2507872E-02 0.1276110E-02
53 1.229758 1.280309 -2.111141 0.2886085E-01 0.1093050E+00 0.1605311E-01 0.1711939E+01 -0.3472528E+01 0.2601431E-01 -0.2470238E-01 0.1311937E-02
54 -0.493031 1.669680 -0.478236 0.8835317E-02 0.3671619E-01 0.1009107E-02 0.7086945E+00 -0.1379705E+01 0.7203555E-02 -0.5228063E-02 0.1975492E-02
56 0.858960 -1.997952 1.221445 0.2990010E-01 0.1115320E+00 0.1750391E-01 0.1779651E+01 -0.4440885E+01 0.2685899E-01 -0.2583500E-01 0.1023997E-02
59 1.761740 -1.060618 2.234638 0.2858408E-01 0.1136396E+00 0.1753384E-01 0.1620407E+01 -0.3689195E+01 0.2661253E-01 -0.2481516E-01 0.1797367E-02
60 0.812952 -1.356059 0.054376 0.4361986E-01 0.1480019E+00 0.2101527E-01 0.2516630E+01 -0.1655333E+01 0.4018642E-01 -0.4337235E-01 -0.3185930E-02
61 -1.456702 -0.867318 0.377606 0.6491859E-02 0.2727505E-01 0.7973574E-03 0.5707722E+00 -0.2111951E+01 0.5194501E-02 -0.3570241E-02 0.1624261E-02
63 0.505887 1.745754 0.634881 0.8542903E-02 0.3271889E-01 0.8416174E-03 0.7518948E+00 -0.1429398E+01 0.6478196E-02 -0.4776671E-02 0.1701526E-02
65 1.755370 1.838353 1.876131 0.1095275E-01 0.5240951E-01 0.1934213E-02 0.7102453E+00 -0.1319203E+01 0.1028590E-01 -0.7469427E-02 0.2816476E-02
70 -2.077721 1.434282 0.996692 0.2862051E-01 0.1103940E+00 0.1574093E-01 0.1671591E+01 -0.3115459E+01 0.2608790E-01 -0.2457730E-01 0.1510599E-02
77 -1.013684 2.201326 1.518714 0.1752717E-01 0.5782913E-01 0.3329624E-02 0.1409244E+01 -0.1785440E+01 0.1303383E-01 -0.1161037E-01 0.1423454E-02
78 -0.895124 1.443016 2.121307 0.2463807E-01 0.9226877E-01 0.9560106E-02 0.1558008E+01 -0.2116098E+01 0.2136794E-01 -0.1966869E-01 0.1699254E-02
82 1.318755 2.218852 -1.046227 0.3355302E-01 0.1369161E+00 0.2665036E-01 0.1756755E+01 -0.5513470E+01 0.3284137E-01 -0.3145369E-01 0.1387672E-02
84 1.833151 0.688631 0.573448 0.9182752E-02 0.3707789E-01 0.1039445E-02 0.7483756E+00 -0.1390093E+01 0.7335822E-02 -0.5402172E-02 0.1933650E-02
85 2.836121 -1.653289 1.018761 0.6236590E-02 0.2568616E-01 0.4949027E-03 0.5668819E+00 -0.1381318E+01 0.4887737E-02 -0.3353932E-02 0.1533805E-02
86 0.485166 -0.270116 2.890912 0.6130961E-02 0.2325350E-01 0.5293804E-03 0.6086100E+00 -0.1811464E+01 0.4465263E-02 -0.3117151E-02 0.1348112E-02
88 1.256250 -0.509045 -0.929921 0.1444718E-01 0.5870239E-01 0.2802132E-02 0.1005995E+01 -0.1451969E+01 0.1224433E-01 -0.9813060E-02 0.2431269E-02
94 0.585346 0.580427 1.756022 0.8372856E-02 0.3197646E-01 0.8527804E-03 0.7439986E+00 -0.1500095E+01 0.6320679E-02 -0.4647242E-02 0.1673437E-02
95 -0.178349 0.259515 2.921870 0.6156126E-02 0.2620609E-01 0.6845143E-03 0.5437384E+00 -0.1871950E+01 0.4961401E-02 -0.3371279E-02 0.1590122E-02
111 2.250764 1.443579 -0.990909 0.2779568E-01 0.1037967E+00 0.1393404E-01 0.1693267E+01 -0.2955586E+01 0.2462259E-01 -0.2329601E-01 0.1326579E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.541755 -1.168759 0.206288 0.6742319E-02 0.2763536E-01 0.1277893E-02 0.6000169E+00 0.7191905E+00 0.5296798E-02 -0.3684754E-02 0.1612043E-02
47 -1.989823 0.841388 2.873127 0.1398463E+00 0.5640734E+00 0.1054862E+01 0.4602877E+01 0.5134784E-01 0.2021939E+00 -0.2633695E+00 -0.6117558E-01
49 -2.714886 -0.565594 1.616410 0.1563801E+00 0.6129442E+00 0.1333630E+01 0.5103028E+01 0.1417358E+00 0.2324853E+00 -0.3117346E+00 -0.7924929E-01
50 -1.715350 -0.542440 2.641866 0.1165436E+00 0.4963415E+00 0.7590062E+00 0.3860529E+01 0.2795019E-01 0.1625628E+00 -0.2010402E+00 -0.3847739E-01
52 -0.781184 3.035181 2.218179 0.6954115E-01 0.2828386E+00 0.2240950E+00 0.2865130E+01 0.3044397E-01 0.8090516E-01 -0.9110066E-01 -0.1019550E-01
55 0.497828 -1.887532 -0.576639 0.1199951E+00 0.4676070E+00 0.6976957E+00 0.4302009E+01 0.3251804E-01 0.1617532E+00 -0.2066047E+00 -0.4485148E-01
57 1.321433 -1.630753 0.317466 0.6164747E-01 0.2176064E+00 0.1346330E+00 0.3046494E+01 0.8270945E-01 0.6389009E-01 -0.7337858E-01 -0.9488490E-02
58 0.849540 -1.515403 1.893249 0.4402411E-01 0.1635486E+00 0.6548904E-01 0.2312689E+01 0.7275537E-01 0.4301798E-01 -0.4514881E-01 -0.2130830E-02
62 0.787211 2.921526 -1.940058 0.1469794E+00 0.5732086E+00 0.1142663E+01 0.4921089E+01 0.4728395E-01 0.2130685E+00 -0.2828349E+00 -0.6976639E-01
64 1.695206 2.915501 0.696197 0.1677449E+00 0.6926065E+00 0.1603066E+01 0.5076238E+01 0.2218416E-01 0.2619276E+00 -0.3507035E+00 -0.8877594E-01
66 1.888115 3.051612 -0.788491 0.1346701E+00 0.5247734E+00 0.9420578E+00 0.4646151E+01 0.3308195E-01 0.1890529E+00 -0.2469125E+00 -0.5785958E-01
67 3.365180 0.145720 -3.037531 0.2527963E+00 0.9377254E+00 0.3489126E+01 0.7427146E+01 0.3854624E-02 0.4464802E+00 -0.6585291E+00 -0.2120489E+00
68 3.046994 0.684262 1.819621 0.1280795E+00 0.5364661E+00 0.9055622E+00 0.4180261E+01 0.1250264E-01 0.1828513E+00 -0.2315862E+00 -0.4873483E-01
69 3.147028 1.035209 -1.831171 0.1935100E+00 0.7234114E+00 0.2009194E+01 0.6166901E+01 0.5721702E-01 0.3064522E+00 -0.4320515E+00 -0.1255993E+00
71 -2.909114 2.137035 0.885203 0.1633522E+00 0.6380708E+00 0.1442794E+01 0.5271721E+01 0.4516939E-01 0.2465006E+00 -0.3334835E+00 -0.8698291E-01
73 -3.063342 3.470807 0.177758 0.2549689E+00 0.9260831E+00 0.3506087E+01 0.7628546E+01 0.2751063E-02 0.4487083E+00 -0.6658959E+00 -0.2171876E+00
74 0.129549 -0.002244 2.947563 0.6402514E-02 0.2523064E-01 0.9611231E-03 0.6029331E+00 0.1310046E+01 0.4838956E-02 -0.3370252E-02 0.1468704E-02
75 -0.463863 1.647129 1.830468 0.2934932E-01 0.1098844E+00 0.2606288E-01 0.1751219E+01 0.1267237E+00 0.2633205E-01 -0.2519300E-01 0.1139045E-02
76 -0.826696 1.930410 3.078290 0.1378702E+00 0.5205179E+00 0.9592748E+00 0.4871115E+01 0.2493153E-01 0.1923989E+00 -0.2546684E+00 -0.6226945E-01
79 -0.653139 2.667770 -1.733564 0.1383858E+00 0.5890013E+00 0.1103585E+01 0.4331611E+01 0.3165796E-01 0.2044721E+00 -0.2616938E+00 -0.5722174E-01
81 1.809894 -1.866497 -1.097966 0.1308613E+00 0.5448338E+00 0.9465343E+00 0.4266134E+01 0.2759165E-01 0.1876529E+00 -0.2390973E+00 -0.5144443E-01
83 0.565581 2.789310 1.981237 0.1158064E+00 0.4768499E+00 0.7083960E+00 0.3976055E+01 0.2199403E-01 0.1584742E+00 -0.1977359E+00 -0.3926173E-01
87 2.467985 -0.891511 2.940530 0.1004423E+00 0.3908051E+00 0.4946658E+00 0.3826902E+01 0.2560071E-01 0.1274497E+00 -0.1571982E+00 -0.2974844E-01
89 3.690077 -0.633280 2.069709 0.2362440E+00 0.8701787E+00 0.3009927E+01 0.7149449E+01 0.1726218E-01 0.4042505E+00 -0.5909564E+00 -0.1867059E+00
90 2.064734 0.548101 2.796506 0.4840458E-01 0.2049348E+00 0.1057473E+00 0.2161763E+01 0.1724590E-01 0.5261500E-01 -0.5399629E-01 -0.1381289E-02
91 2.142785 -0.452389 1.737006 0.5488573E-01 0.2166990E+00 0.1277300E+00 0.2520705E+01 0.1909397E-01 0.5887626E-01 -0.6357778E-01 -0.4701511E-02
92 3.494569 -2.048802 0.962069 0.9175102E-02 0.3879052E-01 0.2905901E-02 0.7143412E+00 0.1482345E+00 0.7619656E-02 -0.5541682E-02 0.2077974E-02
93 0.528110 0.426625 -0.294084 0.1389857E+00 0.7491963E+00 0.1692644E+01 0.3430053E+01 0.1131486E-01 0.2319403E+00 -0.2765816E+00 -0.4464127E-01
96 0.403214 -2.783205 1.923543 0.1758459E+00 0.6751648E+00 0.1664465E+01 0.5633227E+01 0.7219656E-01 0.2710007E+00 -0.3732101E+00 -0.1022095E+00
97 0.840852 -2.882549 0.418593 0.1181588E+00 0.4498362E+00 0.6965455E+00 0.4358485E+01 0.1295742E-01 0.1566646E+00 -0.2008701E+00 -0.4420550E-01
98 1.831949 0.701157 -1.605593 0.4981821E-01 0.1940625E+00 0.9418876E-01 0.2395072E+01 0.1137958E-01 0.5171014E-01 -0.5490466E-01 -0.3194523E-02
100 1.689124 1.833542 -0.409589 0.5364466E-01 0.2064194E+00 0.1113418E+00 0.2547261E+01 0.2236846E-01 0.5631174E-01 -0.6101862E-01 -0.4706884E-02
101 0.844425 1.881168 -2.927549 0.1110158E+00 0.4289847E+00 0.6130055E+00 0.4119196E+01 0.3800440E-02 0.1451255E+00 -0.1830047E+00 -0.3787928E-01
102 2.157557 -2.824881 -0.100490 0.2504077E+00 0.9727895E+00 0.3562148E+01 0.7047045E+01 0.7610720E-02 0.4477687E+00 -0.6523401E+00 -0.2045714E+00
103 -1.634326 1.838480 0.647142 0.3772389E-01 0.1403761E+00 0.4619278E-01 0.2082959E+01 0.7848182E-01 0.3557926E-01 -0.3606449E-01 -0.4852271E-03
104 0.200870 -2.953426 3.409415 0.2533784E+00 0.9313667E+00 0.3487390E+01 0.7506576E+01 0.3062908E-02 0.4465351E+00 -0.6602285E+00 -0.2136934E+00
105 -0.366966 -1.661937 2.849675 0.1774406E+00 0.7441893E+00 0.1828428E+01 0.5188216E+01 0.1917745E-01 0.2849072E+00 -0.3837670E+00 -0.9885983E-01
106 1.250225 -1.914647 3.107131 0.1851939E+00 0.6926063E+00 0.1822139E+01 0.5986476E+01 0.5993616E-01 0.2881957E+00 -0.4032397E+00 -0.1150441E+00
108 -3.433100 -1.638345 1.086643 0.3319974E+00 -0.1767019E+01 0.6338425E+01 -0.6207685E+01 0.3545023E-02 0.1625426E+00 -0.7668399E+00 -0.6042973E+00
109 -1.911303 3.266747 1.114801 0.2164224E+00 0.7931954E+00 0.2518308E+01 0.6777509E+01 0.4823040E-01 0.3561946E+00 -0.5140904E+00 -0.1578958E+00
110 -0.513123 1.596700 -2.665454 0.1552514E+00 0.5948448E+00 0.1287007E+01 0.5195200E+01 0.1246378E+00 0.2279049E+00 -0.3070985E+00 -0.7919367E-01
112 2.450404 -0.509176 -2.016120 0.1577948E+00 0.6636744E+00 0.1420514E+01 0.4784235E+01 0.4779021E-01 0.2429113E+00 -0.3199041E+00 -0.7699274E-01
113 3.027482 3.403088 0.144627 0.2542348E+00 0.9370048E+00 0.3522517E+01 0.7503486E+01 0.3257222E-02 0.4491176E+00 -0.6639839E+00 -0.2148664E+00
114 2.985975 2.109920 -0.692018 0.9678018E-01 0.3803020E+00 0.4570066E+00 0.3696538E+01 0.1010850E-01 0.1219587E+00 -0.1488419E+00 -0.2688321E-01
115 -1.669766 0.495649 1.595357 0.6506123E-01 0.2568701E+00 0.1837506E+00 0.2823384E+01 0.1618975E-01 0.7303015E-01 -0.8184277E-01 -0.8812618E-02
116 -1.442561 0.905450 -3.432527 0.3313090E+00 -0.1753891E+01 0.6284473E+01 -0.6232553E+01 0.2461923E-02 0.1631523E+00 -0.7647773E+00 -0.6016250E+00
117 -0.168515 2.996732 -3.144941 0.2585386E+00 0.9713074E+00 0.3723881E+01 0.7443869E+01 0.4771533E-02 0.4631464E+00 -0.6834660E+00 -0.2203196E+00
118 0.151335 3.059343 3.459786 0.2411454E+00 0.8484584E+00 0.3038661E+01 0.7587771E+01 0.5845948E-02 0.4096559E+00 -0.6071972E+00 -0.1975413E+00
119 2.080086 0.936622 -2.931161 0.1838950E+00 0.6952450E+00 0.1816616E+01 0.5894203E+01 0.5764451E-01 0.2866206E+00 -0.3994300E+00 -0.1128094E+00
120 3.445181 0.219607 3.221734 0.2328924E+00 0.8553789E+00 0.2913005E+01 0.7101994E+01 0.2505996E-01 0.3956838E+00 -0.5775229E+00 -0.1818391E+00
121 0.639351 1.754686 2.959458 0.2077904E+00 0.8274111E+00 0.2425236E+01 0.6071105E+01 0.2315358E-01 0.3472060E+00 -0.4875593E+00 -0.1403532E+00
122 -1.795554 2.869876 -0.409423 0.1588260E+00 0.6827695E+00 0.1480947E+01 0.4701195E+01 0.1978970E-01 0.2475379E+00 -0.3243835E+00 -0.7684556E-01
123 -3.168413 -0.102667 2.955143 0.2573218E+00 0.9843485E+00 0.3741875E+01 0.7287722E+01 0.5187017E-02 0.4629605E+00 -0.6798339E+00 -0.2168734E+00
124 1.067044 -3.262551 -1.077449 0.1743042E+00 0.6900720E+00 0.1704768E+01 0.5431231E+01 0.1150136E+00 0.2711762E+00 -0.3698344E+00 -0.9865819E-01
125 2.763424 2.003830 0.682997 0.1554331E+00 0.6664200E+00 0.1409301E+01 0.4646269E+01 0.3958786E-02 0.2400853E+00 -0.3135656E+00 -0.7348028E-01
126 -2.947446 0.867834 1.790477 0.1336321E+00 0.5140232E+00 0.9234978E+00 0.4682545E+01 0.2268352E-01 0.1859596E+00 -0.2434133E+00 -0.5745376E-01
127 1.199019 -4.501727 -1.741863 0.3284942E+00 -0.1816514E+01 0.6437798E+01 -0.5932723E+01 0.4696433E-02 0.1462841E+00 -0.7466965E+00 -0.6004125E+00
128 0.531672 1.692789 -1.619597 0.5815817E-01 0.2280715E+00 0.1389593E+00 0.2637708E+01 0.9503419E-02 0.6307800E-01 -0.6913813E-01 -0.6060122E-02
129 0.647477 -0.319505 0.511218 0.1285855E+00 0.6367457E+00 0.1261640E+01 0.3545145E+01 0.1178468E-01 0.2001808E+00 -0.2411751E+00 -0.4099435E-01
130 -0.278491 0.369005 0.442463 0.1439068E+00 0.7881579E+00 0.1832599E+01 0.3455166E+01 0.3114542E-01 0.2448270E+00 -0.2926145E+00 -0.4778753E-01
131 -0.010700 -0.555043 -0.232867 0.1455677E+00 0.7793976E+00 0.1803691E+01 0.3561467E+01 0.2413504E-01 0.2455579E+00 -0.2962664E+00 -0.5070848E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
72 -1.795369 1.977177 1.884073 0.1244527E-01 0.4997115E-01 0.1170110E-02 0.9216541E+00 -0.7035245E+00 0.1024753E-01 -0.8002272E-02 0.2245258E-02
80 -0.027619 2.406760 0.060571 0.4533409E-02 0.1850248E-01 0.1702938E-03 0.4624784E+00 -0.1864605E+00 0.3440288E-02 -0.2254956E-02 0.1185332E-02
99 1.173004 1.170645 1.237640 0.4833775E-02 0.1853254E-01 0.1226857E-03 0.5138335E+00 -0.2438197E+00 0.3485533E-02 -0.2337931E-02 0.1147602E-02
107 0.112877 0.066155 2.293881 0.5178452E-02 0.2098677E-01 0.1942134E-03 0.5089411E+00 -0.3939681E+00 0.3942837E-02 -0.2638983E-02 0.1303854E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 13 2.450743 2.451420 27
2 105 1 24 1.841695 1.841886 24
3 106 1 33 1.842151 1.842582 23
4 96 1 39 1.859480 1.859811 23
5 104 1 41 1.722815 1.722822 23
6 102 2 5 1.727488 1.727960 24
7 92 2 29 2.888469 2.894018 31
8 128 3 15 2.319317 2.320008 27
9 110 3 23 1.916563 1.917397 23
10 79 3 25 1.938811 1.939032 23
11 117 3 26 1.714847 1.714855 20
12 101 3 34 2.043167 2.044002 24
13 62 3 40 1.935783 1.936490 23
14 75 4 16 2.607899 2.608176 29
15 118 4 21 1.715753 1.715783 23
16 121 4 22 1.765047 1.765260 23
17 83 4 27 1.991292 1.991780 24
18 76 4 35 1.935580 1.936221 27
19 52 4 38 2.204941 2.206437 25
20 57 5 13 2.313873 2.314289 27
21 55 5 14 2.026614 2.027628 24
22 81 5 18 1.963180 1.963619 23
23 124 5 28 1.861552 1.862885 23
24 97 5 39 2.018927 2.019641 24
25 113 6 8 1.722073 1.722089 21
26 100 6 15 2.356041 2.356642 27
27 125 6 20 1.895118 1.895457 23
28 64 6 27 1.868978 1.869483 23
29 114 6 31 2.095877 2.096831 26
30 66 6 40 1.969129 1.969751 23
31 73 7 9 1.720602 1.720615 24
32 103 7 16 2.504249 2.504739 29
33 122 7 25 1.883681 1.883904 23
34 71 7 32 1.888483 1.888995 23
35 109 7 38 1.781859 1.782052 23
36 115 10 16 2.271439 2.272227 27
37 49 10 17 1.911495 1.912461 24
38 50 10 24 2.004758 2.004959 24
39 126 10 32 1.969477 1.970230 23
40 47 10 35 1.951485 1.952277 27
41 123 10 37 1.716254 1.716259 22
42 91 11 13 2.316253 2.316956 27
43 120 11 19 1.728554 1.728595 23
44 68 11 20 1.946569 1.947023 23
45 90 11 22 2.344035 2.344465 27
46 89 11 29 1.722329 1.722350 23
47 87 11 33 2.057295 2.058286 25
48 98 12 15 2.387394 2.387981 27
49 112 12 18 1.889056 1.889343 23
50 67 12 30 1.723539 1.723549 21
51 69 12 31 1.824763 1.825194 23
52 119 12 34 1.844192 1.844553 22
53 129 13 36 1.688915 1.689177 21
54 46 14 17 3.091794 3.106394 33
55 131 14 36 1.638761 1.638784 21
56 93 15 36 1.650238 1.650255 24
57 130 16 36 1.635599 1.635639 21
58 108 17 43 0.980314 0.980551 20
59 74 22 24 3.181406 3.191812 35
60 116 23 42 0.980696 0.980938 19
61 127 28 44 0.982292 0.982559 20

Timing

Factor
Cpu 46058.35
System 2131.00
Elapsed 49437.90


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