GENERAL INFO

Title: /AsTaW As01Ta07W05O40-1H-iso-201197046
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114866
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta7W5
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 0.68
System 0.05
Elapsed 14.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 10.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 3.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.05
Elapsed 2.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.42
System 0.08
Elapsed 6.39

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -383.4892 eV
Kinetic Energy 433.7983 eV
Coulomb (Steric+OrbInt) Energy -2.2800 eV
XC Energy -442.9680 eV
Solvation -95.5334 eV
Total Bonding Energy -490.4723 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062508
Orthogonalized Fragments: 0.00043591284141
SCF: 0.00030815215957

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
-9.59538519 -0.22047140 -1.65533149 9.73961739

Quadrupole moment

XX YY ZZ XY XZ YZ
24.72140006 -25.06193175 -7.77663692 14.51592991 8.51274353 -39.23732997

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.845830 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.758 42.021 240.402 332.180
Internal Energy (kcal.mol-1): 0.889 0.889 127.799 129.577
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 230.046 236.008
G (kJ.mol-1 // kcal.mol-1) -47193.1 // -11279.4

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.123733 -2.580537 2.592910
Ta 0.134334 2.581934 -2.647691
Ta -0.089020 2.607923 2.596585
Ta -2.496038 2.546577 0.091574
Ta -2.578299 -0.077867 -2.616200
Ta 2.572218 -0.098266 2.613244
Ta 2.604474 0.129862 -2.594850
W -0.098996 -2.561431 -2.566261
W 2.583366 -2.573130 0.123014
W 2.591979 2.582953 -0.106115
W -2.575259 -2.552173 -0.103398
W -2.577397 0.124557 2.594428
O 0.980550 -0.967103 0.996048
O -0.975566 -0.971256 -0.997928
O 0.991374 0.992258 -0.999344
O -0.995274 1.005039 0.947695
O -3.045002 -1.159999 1.155471
O 3.018262 -1.223041 -1.144463
O -3.093553 1.192504 -1.180216
O 3.044955 1.189415 1.128720
O 1.158283 -1.235504 -3.065028
O 1.198947 1.206445 3.114536
O -1.191890 1.201074 -3.150605
O -1.222337 -1.150219 3.037975
O -1.170686 3.078424 -1.179986
O -1.198565 -3.023149 1.125005
O 1.213871 3.079865 1.151818
O 1.121917 -3.022176 -1.132687
O 3.469626 -1.593047 1.487554
O -3.446631 -1.568109 -1.501124
O 3.495005 1.546278 -1.494839
O -3.458637 1.471137 1.548409
O 1.551193 -1.561380 3.504585
O 1.579381 1.530521 -3.531564
O -1.575098 1.489631 3.473766
O -1.497081 -1.603140 -3.459781
O -1.526607 -3.438517 -1.503695
O -1.574255 3.479875 1.545482
O 1.541912 -3.483763 1.479568
O 1.596574 3.452578 -1.506460
O -0.243741 -3.859297 3.803424
O 0.222318 -3.846590 -3.720286
O -0.157643 3.888834 -3.849352
O 0.200997 3.864508 3.846646
O 3.762718 -3.820583 -0.256450
O 3.824896 3.792471 0.229021
O -3.900212 3.894616 -0.185068
O -3.786302 -3.782013 0.228111
O -3.854629 0.164216 -3.858939
O -3.817123 -0.235402 3.783945
O 3.888416 0.208623 3.802590
O 3.887465 -0.247148 -3.796377
As 0.017591 0.006552 -0.014104
H -4.380410 3.840172 -1.033017

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 79
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.123733 -2.580537 2.592910 0.3882646E+07
2 0.134334 2.581934 -2.647691 0.3882647E+07
3 -0.089020 2.607923 2.596585 0.3882646E+07
4 -2.496038 2.546577 0.091574 0.3882646E+07
5 -2.578299 -0.077867 -2.616200 0.3882647E+07
6 2.572218 -0.098266 2.613244 0.3882647E+07
7 2.604474 0.129862 -2.594850 0.3882646E+07
8 -0.098996 -2.561431 -2.566261 0.4361414E+07
9 2.583366 -2.573130 0.123014 0.4361415E+07
10 2.591979 2.582953 -0.106115 0.4361415E+07
11 -2.575259 -2.552173 -0.103398 0.4361415E+07
12 -2.577397 0.124557 2.594428 0.4361415E+07
13 0.980550 -0.967103 0.996048 0.3190128E+03
14 -0.975566 -0.971256 -0.997928 0.3190268E+03
15 0.991374 0.992258 -0.999344 0.3190229E+03
16 -0.995274 1.005039 0.947695 0.3189851E+03
17 -3.045002 -1.159999 1.155471 0.3188503E+03
18 3.018262 -1.223041 -1.144463 0.3188567E+03
19 -3.093553 1.192504 -1.180216 0.3188540E+03
20 3.044955 1.189415 1.128720 0.3188475E+03
21 1.158283 -1.235504 -3.065028 0.3188572E+03
22 1.198947 1.206445 3.114536 0.3188175E+03
23 -1.191890 1.201074 -3.150605 0.3188092E+03
24 -1.222337 -1.150219 3.037975 0.3188480E+03
25 -1.170686 3.078424 -1.179986 0.3188524E+03
26 -1.198565 -3.023149 1.125005 0.3188625E+03
27 1.213871 3.079865 1.151818 0.3188312E+03
28 1.121917 -3.022176 -1.132687 0.3188585E+03
29 3.469626 -1.593047 1.487554 0.3189110E+03
30 -3.446631 -1.568109 -1.501124 0.3189096E+03
31 3.495005 1.546278 -1.494839 0.3188808E+03
32 -3.458637 1.471137 1.548409 0.3189190E+03
33 1.551193 -1.561380 3.504585 0.3188555E+03
34 1.579381 1.530521 -3.531564 0.3188566E+03
35 -1.575098 1.489631 3.473766 0.3188956E+03
36 -1.497081 -1.603140 -3.459781 0.3189046E+03
37 -1.526607 -3.438517 -1.503695 0.3189115E+03
38 -1.574255 3.479875 1.545482 0.3188857E+03
39 1.541912 -3.483763 1.479568 0.3188921E+03
40 1.596574 3.452578 -1.506460 0.3188975E+03
41 -0.243741 -3.859297 3.803424 0.3190944E+03
42 0.222318 -3.846590 -3.720286 0.3192227E+03
43 -0.157643 3.888834 -3.849352 0.3190900E+03
44 0.200997 3.864508 3.846646 0.3191002E+03
45 3.762718 -3.820583 -0.256450 0.3192139E+03
46 3.824896 3.792471 0.229021 0.3192070E+03
47 -3.900212 3.894616 -0.185068 0.3186430E+03
48 -3.786302 -3.782013 0.228111 0.3192184E+03
49 -3.854629 0.164216 -3.858939 0.3190964E+03
50 -3.817123 -0.235402 3.783945 0.3192253E+03
51 3.888416 0.208623 3.802590 0.3190877E+03
52 3.887465 -0.247148 -3.796377 0.3190982E+03
53 0.017591 0.006552 -0.014104 0.4276085E+05
54 -4.380410 3.840172 -1.033017 0.4686624E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.002521 -0.141230 -0.164144 0.5158466E-02 0.2050809E-01 0.4783081E-03 0.5174745E+00 -0.2894413E+01 0.3860198E-02 -0.2593375E-02 0.1266823E-02
56 0.546719 1.708775 0.546207 0.7928383E-02 0.2992065E-01 0.7217984E-03 0.7260220E+00 -0.1457126E+01 0.5891902E-02 -0.4303642E-02 0.1588260E-02
57 -0.546761 0.568839 -1.740502 0.7556399E-02 0.2776196E-01 0.6097065E-03 0.7222506E+00 -0.1436078E+01 0.5462455E-02 -0.3984421E-02 0.1478034E-02
58 -1.785000 -1.766304 1.765970 0.1199455E-01 0.5858662E-01 0.2281190E-02 0.7392439E+00 -0.1251414E+01 0.1156901E-01 -0.8491368E-02 0.3077643E-02
60 -1.688364 -0.524919 0.525925 0.8118355E-02 0.3140808E-01 0.7834128E-03 0.7194796E+00 -0.1439976E+01 0.6176242E-02 -0.4500463E-02 0.1675779E-02
61 -1.438389 -1.034125 -2.207353 0.2545910E-01 0.9743861E-01 0.1143409E-01 0.1558191E+01 -0.2424006E+01 0.2256593E-01 -0.2077221E-01 0.1793720E-02
63 -0.564012 -0.522718 1.675427 0.7902545E-02 0.3019017E-01 0.7295559E-03 0.7156366E+00 -0.1448932E+01 0.5931912E-02 -0.4316281E-02 0.1615632E-02
68 -1.779165 1.785845 -1.822583 0.1122487E-01 0.5044233E-01 0.1699891E-02 0.7687536E+00 -0.1255891E+01 0.1002279E-01 -0.7435004E-02 0.2587789E-02
74 -2.200388 1.224771 1.229605 0.2802539E-01 0.1104220E+00 0.1852594E-01 0.1613654E+01 -0.2068843E+02 0.2582795E-01 -0.2405040E-01 0.1777545E-02
75 0.536626 0.594956 1.703226 0.7495890E-02 0.2768266E-01 0.6085408E-03 0.7146785E+00 -0.1439732E+01 0.5438119E-02 -0.3955572E-02 0.1482547E-02
79 -2.024170 -2.016273 -2.028302 0.1190480E-01 0.5441841E-01 0.1616193E-02 0.7859667E+00 -0.1081901E+01 0.1085186E-01 -0.8099123E-02 0.2752740E-02
81 1.054763 2.193826 -1.464782 0.2564441E-01 0.9855168E-01 0.1195885E-01 0.1559327E+01 -0.2574998E+01 0.2282837E-01 -0.2101883E-01 0.1809546E-02
82 -2.185203 -1.024097 -1.455704 0.2548518E-01 0.9742145E-01 0.1161876E-01 0.1561127E+01 -0.2522786E+01 0.2257388E-01 -0.2079239E-01 0.1781487E-02
87 0.181578 3.011339 -0.176201 0.5034914E-02 0.1996678E-01 0.4358754E-03 0.5104562E+00 -0.2436205E+01 0.3752470E-02 -0.2513246E-02 0.1239225E-02
88 -1.055620 1.439638 2.184801 0.2399575E-01 0.9035004E-01 0.1006017E-01 0.1522563E+01 -0.2586291E+01 0.2079016E-01 -0.1899281E-01 0.1797352E-02
91 0.111882 0.098328 -3.024830 0.4714713E-02 0.1795692E-01 0.3824217E-03 0.5087136E+00 -0.3969202E+01 0.3373443E-02 -0.2257655E-02 0.1115788E-02
93 -1.695515 0.535134 -0.594738 0.8146284E-02 0.3055371E-01 0.7280499E-03 0.7438439E+00 -0.1420853E+01 0.6039251E-02 -0.4440075E-02 0.1599176E-02
96 -1.246577 -2.180570 -1.217174 0.2748660E-01 0.1118120E+00 0.1826183E-01 0.1542861E+01 -0.8231031E+01 0.2582326E-01 -0.2369352E-01 0.2129736E-02
98 -0.192124 -2.960201 -0.165625 0.5797165E-02 0.2377067E-01 0.6495439E-03 0.5423310E+00 -0.3081318E+01 0.4498928E-02 -0.3055187E-02 0.1443741E-02
100 -0.531189 -1.667344 0.542088 0.8346624E-02 0.3203151E-01 0.8339464E-03 0.7388458E+00 -0.1467306E+01 0.6324684E-02 -0.4641489E-02 0.1683195E-02
104 -0.514561 1.698880 -0.592245 0.8363914E-02 0.3153115E-01 0.7918585E-03 0.7531635E+00 -0.1444108E+01 0.6244696E-02 -0.4606605E-02 0.1638091E-02
105 -1.020112 2.203838 1.457422 0.2559051E-01 0.9581689E-01 0.1065115E-01 0.1598218E+01 -0.2224420E+01 0.2235016E-01 -0.2074609E-01 0.1604064E-02
106 0.187332 -2.975039 0.221138 0.5682780E-02 0.2299872E-01 0.5461620E-03 0.5422225E+00 -0.2020917E+01 0.4352721E-02 -0.2955762E-02 0.1396959E-02
107 2.213818 1.097600 -1.385919 0.2574058E-01 0.9894343E-01 0.1319094E-01 0.1562872E+01 -0.3658639E+01 0.2293373E-01 -0.2113161E-01 0.1802123E-02
108 0.542576 -1.662679 -0.520046 0.8750284E-02 0.3389486E-01 0.9403382E-03 0.7554102E+00 -0.1475250E+01 0.6715999E-02 -0.4958282E-02 0.1757717E-02
111 1.674038 -0.544786 -0.559933 0.8430654E-02 0.3202126E-01 0.8544498E-03 0.7515251E+00 -0.1497650E+01 0.6339576E-02 -0.4673837E-02 0.1665739E-02
124 0.579100 -0.539392 -1.704301 0.8073764E-02 0.3059216E-01 0.7551316E-03 0.7319191E+00 -0.1457931E+01 0.6031651E-02 -0.4415262E-02 0.1616389E-02
125 1.757167 -1.787843 -1.774212 0.1198985E-01 0.5864721E-01 0.2289068E-02 0.7379989E+00 -0.1255054E+01 0.1157793E-01 -0.8494065E-02 0.3083869E-02
127 0.079119 -0.072272 2.990863 0.4772757E-02 0.1820622E-01 0.4085323E-03 0.5120853E+00 -0.6810845E+01 0.3422834E-02 -0.2294113E-02 0.1128721E-02
134 2.955273 -0.164533 0.149701 0.5145283E-02 0.2042401E-01 0.4795767E-03 0.5173934E+00 -0.3241253E+01 0.3844304E-02 -0.2582605E-02 0.1261699E-02
138 1.088340 -2.195363 1.383071 0.2532565E-01 0.9681293E-01 0.1238018E-01 0.1554584E+01 -0.3321434E+01 0.2240648E-01 -0.2060973E-01 0.1796753E-02
143 1.155414 1.347660 -2.233789 0.2466421E-01 0.9160125E-01 0.1210032E-01 0.1572137E+01 -0.6154564E+01 0.2126728E-01 -0.1963425E-01 0.1633033E-02
144 1.683994 0.545396 0.540440 0.8457165E-02 0.3223754E-01 0.8531084E-03 0.7503996E+00 -0.1479253E+01 0.6380884E-02 -0.4702382E-02 0.1678502E-02
145 1.786911 1.793669 1.795273 0.1141607E-01 0.5349439E-01 0.1899969E-02 0.7455884E+00 -0.1244677E+01 0.1057760E-01 -0.7781599E-02 0.2795999E-02
149 1.329921 -1.153877 2.219671 0.2520319E-01 0.9453639E-01 0.1324484E-01 0.1579211E+01 -0.9456349E+01 0.2197660E-01 -0.2031911E-01 0.1657496E-02
161 2.962218 0.118684 -0.149071 0.5154067E-02 0.2037882E-01 0.4873989E-03 0.5200170E+00 -0.3723554E+01 0.3838025E-02 -0.2581346E-02 0.1256679E-02
168 2.202635 -1.055381 1.433969 0.2493623E-01 0.9482212E-01 0.1106133E-01 0.1546755E+01 -0.2569442E+01 0.2191480E-01 -0.2012406E-01 0.1790734E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.836390 -2.789616 0.551209 0.1548171E+00 0.6427596E+00 0.1341894E+01 0.4785523E+01 0.9497123E-02 0.2352908E+00 -0.3098917E+00 -0.7460091E-01
62 -3.024667 -0.864216 -2.020619 0.1067824E+00 0.4400536E+00 0.6111620E+00 0.3763632E+01 0.5550138E-02 0.1423506E+00 -0.1746878E+00 -0.3233720E-01
64 -3.243737 3.246965 -0.078662 0.1340210E+00 0.5298930E+00 0.9809489E+00 0.4564357E+01 0.1117873E+00 0.1890914E+00 -0.2457095E+00 -0.5661813E-01
66 -3.246733 -0.069039 3.236610 0.2325619E+00 0.8484843E+00 0.2894975E+01 0.7142778E+01 0.3440275E-02 0.3939363E+00 -0.5757516E+00 -0.1818152E+00
67 -3.263947 0.051397 -3.283696 0.2082693E+00 0.7830167E+00 0.2337859E+01 0.6439977E+01 0.2914202E-02 0.3406115E+00 -0.4854689E+00 -0.1448574E+00
69 -2.808604 -0.557458 1.828452 0.1256309E+00 0.5195411E+00 0.8478606E+00 0.4179788E+01 0.9508089E-02 0.1770723E+00 -0.2242594E+00 -0.4718706E-01
70 -2.844129 0.595737 -1.853243 0.1251461E+00 0.5227750E+00 0.8789904E+00 0.4127249E+01 0.4509520E-02 0.1770301E+00 -0.2233664E+00 -0.4633635E-01
71 -3.033828 0.841474 2.027648 0.1523871E+00 0.5988440E+00 0.1228677E+01 0.5002800E+01 0.4126239E-01 0.2246364E+00 -0.2995617E+00 -0.7492536E-01
72 -3.228824 -3.215974 0.074638 0.2312196E+00 0.8472064E+00 0.2866362E+01 0.7084867E+01 0.5051313E-02 0.3912988E+00 -0.5707959E+00 -0.1794972E+00
73 -2.803804 1.821564 -0.585433 0.1363174E+00 0.5854190E+00 0.1073880E+01 0.4250093E+01 0.2481910E-01 0.2012400E+00 -0.2561253E+00 -0.5488529E-01
76 -2.993348 1.971239 0.861397 0.1084956E+00 0.4423127E+00 0.6217870E+00 0.3845068E+01 0.1306187E-01 0.1445822E+00 -0.1785862E+00 -0.3400404E-01
78 -2.808343 -1.808347 0.567902 0.1424884E+00 0.5889459E+00 0.1116609E+01 0.4548174E+01 0.1525994E-01 0.2097672E+00 -0.2722979E+00 -0.6253069E-01
80 -3.023826 -2.017222 -0.848733 0.1527466E+00 0.6023428E+00 0.1238698E+01 0.4993311E+01 0.3542400E-01 0.2257107E+00 -0.3008357E+00 -0.7512498E-01
83 0.602207 2.845643 1.829022 0.1185366E+00 0.5059925E+00 0.7947004E+00 0.3895439E+01 0.1525911E-01 0.1664597E+00 -0.2064213E+00 -0.3996159E-01
84 -2.000377 -0.882508 -3.049491 0.1072488E+00 0.4416845E+00 0.6166373E+00 0.3777072E+01 0.9695701E-02 0.1431255E+00 -0.1758299E+00 -0.3270438E-01
85 -1.737923 -0.508177 -1.769009 0.4025500E-01 0.1717891E+00 0.6991876E-01 0.1896636E+01 0.1167448E-01 0.4220740E-01 -0.4146754E-01 0.7398646E-03
86 -1.851373 -0.555345 2.816156 0.1513454E+00 0.6286274E+00 0.1277265E+01 0.4711601E+01 0.1051165E-01 0.2281813E+00 -0.2992058E+00 -0.7102445E-01
89 -1.754148 0.556292 1.736391 0.4126086E-01 0.1649944E+00 0.6332853E-01 0.2057664E+01 0.2088245E-01 0.4164503E-01 -0.4204145E-01 -0.3964243E-03
90 -1.838612 0.601851 -2.890243 0.1327595E+00 0.5616741E+00 0.1003175E+01 0.4238752E+01 0.1499842E-01 0.1928122E+00 -0.2452059E+00 -0.5239371E-01
94 -2.032850 0.852862 3.048126 0.1566693E+00 0.6066369E+00 0.1290911E+01 0.5171989E+01 0.3362045E-01 0.2318361E+00 -0.3120130E+00 -0.8017690E-01
97 -1.710695 1.741763 0.505717 0.5432300E-01 0.2333743E+00 0.1408990E+00 0.2300733E+01 0.1953712E-01 0.6126789E-01 -0.6419220E-01 -0.2924308E-02
99 -1.741253 -1.726825 -0.540643 0.4386794E-01 0.1762562E+00 0.7389283E-01 0.2133278E+01 0.2285522E-01 0.4504284E-01 -0.4602164E-01 -0.9787975E-03
101 -1.785181 2.818259 -0.587171 0.1509460E+00 0.6315549E+00 0.1306023E+01 0.4669151E+01 0.2309586E-01 0.2281269E+00 -0.2983650E+00 -0.7023815E-01
102 -1.998941 3.031365 0.865663 0.1373650E+00 0.5603798E+00 0.1033761E+01 0.4497015E+01 0.7694809E-02 0.1983982E+00 -0.2567014E+00 -0.5830321E-01
109 -0.855633 -3.009049 -1.991721 0.1292501E+00 0.5085823E+00 0.8593408E+00 0.4476828E+01 0.3964760E-01 0.1796318E+00 -0.2321181E+00 -0.5248627E-01
110 -0.569237 1.846369 -2.904794 0.1265039E+00 0.5329261E+00 0.9024771E+00 0.4122108E+01 0.2179200E-01 0.1803535E+00 -0.2274754E+00 -0.4712196E-01
114 -0.064244 -2.961626 -0.034492 0.5820170E-02 0.2304982E-01 0.7491154E-03 0.5629955E+00 0.2513740E+01 0.4382343E-02 -0.3002231E-02 0.1380112E-02
115 -0.576520 -2.804039 1.813606 0.1117023E+00 0.4840171E+00 0.7122262E+00 0.3688553E+01 0.1692241E-01 0.1550580E+00 -0.1891116E+00 -0.3405368E-01
116 0.546888 1.747081 -1.785997 0.4025671E-01 0.1725093E+00 0.7016362E-01 0.1888851E+01 0.1448581E-01 0.4232841E-01 -0.4152948E-01 0.7989300E-03
117 -0.845099 -2.040596 -3.026957 0.1538702E+00 0.5987514E+00 0.1246498E+01 0.5084998E+01 0.3417890E-01 0.2266523E+00 -0.3036168E+00 -0.7696446E-01
118 -0.873040 2.010502 3.046341 0.1055291E+00 0.4340013E+00 0.5939033E+00 0.3741760E+01 0.7757530E-02 0.1399973E+00 -0.1714942E+00 -0.3149692E-01
120 -0.556443 2.836937 -1.870205 0.1124424E+00 0.4773834E+00 0.7089570E+00 0.3781196E+01 0.5767582E-02 0.1547756E+00 -0.1902053E+00 -0.3542973E-01
121 -0.874995 3.062246 2.035961 0.1168504E+00 0.4827281E+00 0.7389921E+00 0.3986829E+01 0.1207520E-01 0.1606445E+00 -0.2006069E+00 -0.3996243E-01
122 -0.526149 -1.731576 -1.746491 0.4617107E-01 0.1857518E+00 0.8385609E-01 0.2204431E+01 0.1663853E-01 0.4802019E-01 -0.4960242E-01 -0.1582229E-02
126 -0.460073 -0.465383 -0.487589 0.1829753E+00 0.4885516E+00 0.1281988E+01 0.8318087E+01 0.3225840E-02 0.2507509E+00 -0.3793639E+00 -0.1286130E+00
129 -0.528199 1.770182 1.734303 0.3819573E-01 0.1617257E+00 0.6106861E-01 0.1845832E+01 0.1589687E-01 0.3939255E-01 -0.3835368E-01 0.1038875E-02
130 -0.470680 0.487305 0.447274 0.1783881E+00 0.4682049E+00 0.1194260E+01 0.8319944E+01 0.9024295E-02 0.2403441E+00 -0.3636369E+00 -0.1232929E+00
131 -0.072718 -3.267341 3.243065 0.2077317E+00 0.7829364E+00 0.2327534E+01 0.6412954E+01 0.3024130E-02 0.3396950E+00 -0.4836559E+00 -0.1439609E+00
132 0.073444 -3.255130 -3.189005 0.2315913E+00 0.8516125E+00 0.2884289E+01 0.7067105E+01 0.1914556E-02 0.3927036E+00 -0.5725040E+00 -0.1798004E+00
133 0.537452 -1.733925 1.755612 0.4214299E-01 0.1814203E+00 0.7850321E-01 0.1938517E+01 0.1860750E-01 0.4489031E-01 -0.4442555E-01 0.4647633E-03
135 0.551789 -2.789940 -1.800125 0.1411573E+00 0.5891238E+00 0.1102413E+01 0.4476226E+01 0.1223968E-01 0.2080644E+00 -0.2688479E+00 -0.6078349E-01
136 0.572207 -1.849671 -2.818377 0.1588394E+00 0.6524867E+00 0.1404517E+01 0.4920075E+01 0.1166157E-01 0.2425096E+00 -0.3218975E+00 -0.7938791E-01
137 1.757140 1.753211 -0.543063 0.4307361E-01 0.1733794E+00 0.7084650E-01 0.2103622E+01 0.2125979E-01 0.4409344E-01 -0.4484202E-01 -0.7485790E-03
139 1.757327 0.545438 -1.758708 0.4219291E-01 0.1809132E+00 0.7825185E-01 0.1947790E+01 0.1705419E-01 0.4483473E-01 -0.4444117E-01 0.3935622E-03
140 0.487451 0.481507 -0.488643 0.1852432E+00 0.4995491E+00 0.1325908E+01 0.8303708E+01 0.4721967E-02 0.2560961E+00 -0.3873050E+00 -0.1312088E+00
141 0.873308 -3.046121 1.995857 0.1171880E+00 0.4785033E+00 0.7424867E+00 0.4041415E+01 0.1378612E-01 0.1603268E+00 -0.2010278E+00 -0.4070099E-01
142 0.880591 -2.031275 3.065299 0.1302765E+00 0.5276777E+00 0.9197396E+00 0.4372076E+01 0.1514476E-01 0.1840733E+00 -0.2362271E+00 -0.5215382E-01
146 0.900111 2.017373 -3.104423 0.1247176E+00 0.5054842E+00 0.8399143E+00 0.4244098E+01 0.3897754E-02 0.1736359E+00 -0.2209007E+00 -0.4726484E-01
147 2.051666 0.872501 -3.081019 0.1316792E+00 0.5336071E+00 0.9422155E+00 0.4401362E+01 0.1517809E-01 0.1867928E+00 -0.2401838E+00 -0.5339100E-01
148 0.905429 3.029529 -2.037538 0.1080853E+00 0.4432743E+00 0.6241601E+00 0.3812575E+01 0.8288000E-02 0.1442964E+00 -0.1777742E+00 -0.3347783E-01
151 1.746682 -1.736421 0.549269 0.4277688E-01 0.1715530E+00 0.6935023E-01 0.2101664E+01 0.1443982E-01 0.4361496E-01 -0.4434166E-01 -0.7267000E-03
152 1.854890 2.833518 0.563628 0.1446073E+00 0.5945185E+00 0.1145738E+01 0.4617762E+01 0.1266736E-01 0.2134758E+00 -0.2783219E+00 -0.6484616E-01
153 1.737173 -0.517837 1.765866 0.4180324E-01 0.1795784E+00 0.7699487E-01 0.1932156E+01 0.1848000E-01 0.4438697E-01 -0.4387933E-01 0.5076384E-03
154 1.839581 0.594615 2.870190 0.1331034E+00 0.5599568E+00 0.1008086E+01 0.4270126E+01 0.1728035E-01 0.1929547E+00 -0.2459203E+00 -0.5296552E-01
155 2.023729 -0.873786 3.073729 0.1246532E+00 0.5031762E+00 0.8351229E+00 0.4259896E+01 0.4345946E-02 0.1731743E+00 -0.2205545E+00 -0.4738024E-01
156 1.838303 -0.592282 -2.832106 0.1061905E+00 0.4588102E+00 0.6357690E+00 0.3576485E+01 0.1705668E-01 0.1448404E+00 -0.1749782E+00 -0.3013781E-01
157 1.804772 -2.795481 -0.543385 0.1277240E+00 0.5281333E+00 0.8812371E+00 0.4226593E+01 0.1223156E-01 0.1810307E+00 -0.2300281E+00 -0.4899741E-01
158 2.017532 -3.042089 0.844235 0.1455583E+00 0.5716416E+00 0.1112056E+01 0.4855318E+01 0.2645612E-01 0.2109195E+00 -0.2789286E+00 -0.6800910E-01
159 2.801141 -1.849168 -0.553100 0.1555081E+00 0.6433958E+00 0.1353476E+01 0.4816409E+01 0.1184044E-01 0.2363517E+00 -0.3118544E+00 -0.7550274E-01
160 2.819431 1.836065 0.551299 0.1503368E+00 0.6184828E+00 0.1247177E+01 0.4735810E+01 0.1157238E-01 0.2251228E+00 -0.2956250E+00 -0.7050215E-01
162 2.051356 3.030123 -0.852519 0.1502248E+00 0.5869150E+00 0.1186174E+01 0.4984337E+01 0.3069059E-01 0.2197101E+00 -0.2926914E+00 -0.7298133E-01
163 3.033213 -0.885361 2.011843 0.1006646E+00 0.4180098E+00 0.5406718E+00 0.3591046E+01 0.6944018E-02 0.1322138E+00 -0.1599252E+00 -0.2771137E-01
164 2.812536 -0.586657 -1.825144 0.1110952E+00 0.4840008E+00 0.7073442E+00 0.3655322E+01 0.1407462E-01 0.1543826E+00 -0.1877650E+00 -0.3338238E-01
165 2.958971 -0.010462 -0.013408 0.5168475E-02 0.2013017E-01 0.5474418E-03 0.5288954E+00 0.4416876E+01 0.3798643E-02 -0.2564744E-02 0.1233899E-02
166 2.811442 0.583877 1.825022 0.1127567E+00 0.4867544E+00 0.7218215E+00 0.3725695E+01 0.1573286E-01 0.1566882E+00 -0.1916877E+00 -0.3499957E-01
167 3.063399 0.879373 -2.004126 0.1215220E+00 0.4943649E+00 0.7988658E+00 0.4155825E+01 0.2474679E-01 0.1679981E+00 -0.2124049E+00 -0.4440684E-01
169 3.055709 2.021679 -0.844310 0.1398323E+00 0.5425228E+00 0.1008704E+01 0.4784915E+01 0.2059794E-01 0.1985840E+00 -0.2615374E+00 -0.6295333E-01
170 3.041484 -2.040397 0.851878 0.1605262E+00 0.6193768E+00 0.1360056E+01 0.5275148E+01 0.3332244E-01 0.2393671E+00 -0.3238901E+00 -0.8452294E-01
171 3.257421 3.235637 0.073873 0.2301992E+00 0.8417667E+00 0.2834399E+01 0.7078282E+01 0.2479675E-02 0.3885554E+00 -0.5666691E+00 -0.1781137E+00
172 3.293659 -0.071654 -3.240238 0.2082958E+00 0.7849909E+00 0.2341659E+01 0.6425142E+01 0.3313839E-02 0.3409851E+00 -0.4857224E+00 -0.1447373E+00
173 3.279063 0.065684 3.252031 0.2069538E+00 0.7789688E+00 0.2306603E+01 0.6405439E+01 0.2212409E-02 0.3377297E+00 -0.4807172E+00 -0.1429875E+00
174 -2.007911 -3.006120 -0.846933 0.1372328E+00 0.5312739E+00 0.9696643E+00 0.4735775E+01 0.3552693E-01 0.1933787E+00 -0.2539390E+00 -0.6056025E-01
175 -0.589367 -1.821126 2.817360 0.1146913E+00 0.4946251E+00 0.7514539E+00 0.3771852E+01 0.1560779E-01 0.1601731E+00 -0.1966898E+00 -0.3651678E-01
176 -0.021660 3.283898 -3.293087 0.2075019E+00 0.7800126E+00 0.2318959E+01 0.6425124E+01 0.1661869E-02 0.3388220E+00 -0.4826409E+00 -0.1438189E+00
177 0.066093 3.283117 3.268258 0.2093480E+00 0.7828839E+00 0.2354557E+01 0.6496765E+01 0.4860653E-02 0.3424062E+00 -0.4890914E+00 -0.1466852E+00
178 0.481614 -0.462817 0.472899 0.1845533E+00 0.4951185E+00 0.1308755E+01 0.8326077E+01 0.2206133E-02 0.2542862E+00 -0.3847927E+00 -0.1305066E+00
179 0.594796 1.860549 2.862285 0.1285099E+00 0.5484571E+00 0.9441084E+00 0.4111796E+01 0.1614971E-01 0.1853738E+00 -0.2336334E+00 -0.4825956E-01
180 -4.269059 3.850496 -0.839462 0.3374533E+00 -0.1711478E+01 0.6286823E+01 -0.6585640E+01 0.3219256E-03 0.1843861E+00 -0.7966418E+00 -0.6122557E+00
181 3.219847 -3.246445 -0.081014 0.2309295E+00 0.8446128E+00 0.2853530E+01 0.7091768E+01 0.2392336E-02 0.3903437E+00 -0.5695342E+00 -0.1791905E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.119738 -1.092016 1.122386 0.4840153E-02 0.1855876E-01 0.1261332E-03 0.5142362E+00 -0.8143034E-01 0.3490776E-02 -0.2341862E-02 0.1148914E-02
77 -2.350761 -0.008513 -0.037619 0.4332870E-02 0.1751408E-01 0.1374890E-03 0.4530908E+00 -0.2713171E+00 0.3249658E-02 -0.2120796E-02 0.1128862E-02
92 -1.102361 1.109776 -1.200597 0.4851353E-02 0.1743446E-01 0.1109074E-03 0.5495108E+00 -0.1239235E+00 0.3304927E-02 -0.2251240E-02 0.1053687E-02
95 -1.961731 -1.948927 -1.966965 0.1188829E-01 0.5401665E-01 0.1349817E-02 0.7899832E+00 -0.8924121E+00 0.1078078E-01 -0.8057407E-02 0.2723377E-02
103 -0.018875 0.046376 2.360062 0.4062489E-02 0.1597550E-01 0.1151588E-03 0.4461481E+00 -0.2149232E+00 0.2959560E-02 -0.1925245E-02 0.1034315E-02
112 1.100599 1.140503 1.154792 0.4778102E-02 0.1766308E-01 0.1143955E-03 0.5288173E+00 -0.4351197E-01 0.3333036E-02 -0.2250302E-02 0.1082734E-02
113 -0.002806 -2.286765 0.027554 0.4687282E-02 0.1914508E-01 0.1610412E-03 0.4725247E+00 -0.3554028E+00 0.3567785E-02 -0.2349300E-02 0.1218485E-02
119 0.040786 2.370193 -0.027066 0.4291822E-02 0.1724118E-01 0.1350693E-03 0.4530183E+00 -0.3175950E+00 0.3198971E-02 -0.2087646E-02 0.1111325E-02
123 1.124462 -1.104625 -1.148096 0.5031640E-02 0.1925221E-01 0.1355066E-03 0.5288287E+00 -0.1501017E+00 0.3632916E-02 -0.2452778E-02 0.1180138E-02
128 0.011601 0.021348 -2.404904 0.4064195E-02 0.1593016E-01 0.1167629E-03 0.4477309E+00 -0.2417103E+00 0.2952212E-02 -0.1921883E-02 0.1030329E-02
150 2.344582 -0.004728 -0.011705 0.4415181E-02 0.1780593E-01 0.1483405E-03 0.4598639E+00 -0.2985227E+00 0.3308835E-02 -0.2166187E-02 0.1142648E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.426369 2.428375 29
2 175 1 24 2.013901 2.014171 29
3 115 1 26 2.024628 2.024844 28
4 142 1 33 1.976734 1.977034 26
5 141 1 39 2.016576 2.016924 25
6 131 1 41 1.798781 1.798787 24
7 122 2 14 2.399313 2.401145 28
8 136 2 21 1.894097 1.894410 27
9 135 2 28 1.938569 1.939036 25
10 117 2 36 1.916075 1.916557 28
11 109 2 37 1.984036 1.984607 27
12 132 2 42 1.756886 1.756898 23
13 116 3 15 2.445125 2.447206 30
14 110 3 23 1.979536 1.979715 27
15 120 3 25 2.025769 2.025883 27
16 146 3 34 1.993705 1.993995 24
17 148 3 40 2.049043 2.049318 25
18 176 3 43 1.799229 1.799237 25
19 129 4 16 2.471714 2.473513 29
20 179 4 22 1.972631 1.972810 28
21 83 4 27 2.001901 2.002188 24
22 118 4 35 2.056320 2.056616 28
23 121 4 38 2.017681 2.017868 25
24 177 4 44 1.796043 1.796044 23
25 151 5 13 2.431158 2.432722 27
26 159 5 18 1.902202 1.902541 26
27 157 5 28 1.978448 1.978837 25
28 170 5 29 1.899471 1.899895 29
29 158 5 39 1.937555 1.938088 25
30 181 5 45 1.758126 1.758136 25
31 137 6 15 2.426954 2.428491 28
32 160 6 20 1.916233 1.916587 27
33 152 6 27 1.930932 1.931268 27
34 169 6 31 1.954151 1.954652 27
35 162 6 40 1.925628 1.926143 25
36 171 6 46 1.759357 1.759368 24
37 97 7 16 2.315508 2.317259 28
38 73 7 19 1.951407 1.951667 24
39 101 7 25 1.912141 1.912417 26
40 76 7 32 2.050740 2.051025 24
41 102 7 38 1.958208 1.958530 29
42 64 7 47 1.966073 1.967273 24
43 99 8 14 2.420435 2.422002 30
44 78 8 17 1.934828 1.935285 25
45 59 8 26 1.904226 1.904572 25
46 80 8 30 1.918674 1.919186 24
47 174 8 37 1.961150 1.961680 27
48 72 8 48 1.757563 1.757574 21
49 85 9 14 2.446569 2.448669 31
50 70 9 19 1.985291 1.985404 25
51 90 9 23 1.960462 1.960656 28
52 62 9 30 2.053830 2.054100 24
53 84 9 36 2.051126 2.051399 24
54 67 9 49 1.797783 1.797786 22
55 89 10 16 2.447466 2.448934 31
56 69 10 17 1.984776 1.985201 24
57 86 10 24 1.912582 1.912961 28
58 71 10 32 1.919379 1.919784 25
59 94 10 35 1.908210 1.908665 28
60 66 10 50 1.755403 1.755412 22
61 153 11 13 2.429734 2.431702 27
62 166 11 20 2.021241 2.021532 26
63 154 11 22 1.959448 1.959625 25
64 163 11 29 2.075305 2.075599 26
65 155 11 33 1.994413 1.994703 25
66 173 11 51 1.800306 1.800312 26
67 139 12 15 2.427233 2.429240 29
68 164 12 18 2.026127 2.026339 26
69 156 12 21 2.043712 2.043911 24
70 167 12 31 2.002325 2.002679 30
71 147 12 34 1.972332 1.972628 24
72 172 12 52 1.797739 1.797748 24
73 178 13 53 1.701677 1.701682 24
74 126 14 53 1.705983 1.705986 21
75 140 15 53 1.700167 1.700169 21
76 130 16 53 1.716953 1.716962 22
77 165 18 20 3.314818 3.318882 35
78 114 26 28 3.237563 3.241732 35
79 180 47 54 0.975998 0.976125 19

Timing

Factor
Cpu 217087.50
System 523.80
Elapsed 218553.78


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