GENERAL INFO

Title: /AsTaW As01Ta04W07O39-0H-iso-201606
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114750
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO39Ta4W7
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: -11
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 0.65
System 0.04
Elapsed 1.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.06
Elapsed 1.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.06
Elapsed 2.45

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -356.2443 eV
Kinetic Energy 411.7746 eV
Coulomb (Steric+OrbInt) Energy 51.7603 eV
XC Energy -430.9752 eV
Solvation -143.8036 eV
Total Bonding Energy -467.4881 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061351
Orthogonalized Fragments: 0.00040229911261
SCF: 0.00030205253654

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
-2.55279187 1.68720771 5.64149677 6.41793596

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.28836210 -15.28083266 -11.61699723 3.46425545 -31.70540983 30.82410665

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.418537 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.554 41.813 233.759 325.126
Internal Energy (kcal.mol-1): 0.889 0.889 116.005 117.782
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.812 221.773
G (kJ.mol-1 // kcal.mol-1) -45016 // -10759.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.137741 -0.012496 3.580771
W 0.125235 -0.039838 -3.576113
W 2.617209 -1.810459 1.845888
W 2.616254 1.781758 -1.887749
W -2.554647 1.862167 -1.732028
W -2.578354 -2.030163 1.742001
W -2.559156 1.866946 1.713317
As -0.090097 -0.133649 0.005796
Ta -0.095231 3.662161 0.007967
Ta -2.587840 -2.090037 -1.733919
Ta 2.597556 1.781568 1.906596
Ta 2.615682 -1.895600 -1.914643
O 0.958378 -0.065326 1.372687
O -1.095103 -1.505060 0.019643
O 0.949564 -0.123255 -1.366460
O -0.973533 1.359390 0.001890
O -2.991405 0.077163 1.562559
O 3.161923 -1.670819 0.036215
O -2.992990 0.097053 -1.557888
O 3.121692 1.760465 -0.040022
O 1.582374 -3.354106 -1.654961
O 1.197165 3.065808 1.358691
O -1.143212 -1.299450 -2.975308
O -1.151254 1.346756 2.942998
O -1.140375 1.349797 -2.950600
O -1.151697 -1.280707 2.896662
O 1.188280 2.978522 -1.348872
O 1.357635 -3.020450 1.567758
O 3.433674 0.027234 2.191591
O -3.522316 -2.231018 0.089758
O 3.467338 0.162938 -2.171826
O -3.450173 2.239908 0.002109
O 1.447803 1.390545 3.550816
O 1.548789 -1.299440 -3.593908
O -1.555444 3.519575 1.391118
O -1.977392 -3.802252 -1.808451
O -1.923157 -3.676189 1.837465
O -1.551094 3.514063 -1.385443
O 1.539049 -1.292977 3.563108
O 1.480020 1.386512 -3.462048
O -0.270417 -0.029520 5.299830
O 4.124551 -2.613775 -2.657844
O -0.220186 0.042304 -5.307635
O 0.187958 5.454743 -0.031208
O 3.927520 -2.756415 2.594967
O 3.762173 2.931768 -2.593110
O -3.789669 2.489634 -2.841391
O -3.929121 -2.152543 2.894881
O -4.049287 -2.201515 -2.829627
O -3.792641 2.483551 2.826396
O 3.849428 2.879528 2.617575

Total CPs

Type CP Number
3,-3 51
3,+1 35
3,+3 10
3,-1 75

CP type: (3,-3) Atom

CP # x y z rho
1 0.137741 -0.012496 3.580771 0.4361414E+07
2 0.125235 -0.039838 -3.576113 0.4361414E+07
3 2.617209 -1.810459 1.845888 0.4361415E+07
4 2.616254 1.781758 -1.887749 0.4361415E+07
5 -2.554647 1.862167 -1.732028 0.4361415E+07
6 -2.578354 -2.030163 1.742001 0.4361415E+07
7 -2.559156 1.866946 1.713317 0.4361415E+07
8 -0.090097 -0.133649 0.005796 0.4276095E+05
9 -0.095231 3.662161 0.007967 0.3882647E+07
10 -2.587840 -2.090037 -1.733919 0.3882647E+07
11 2.597556 1.781568 1.906596 0.3882647E+07
12 2.615682 -1.895600 -1.914643 0.3882647E+07
13 0.958378 -0.065326 1.372687 0.3190253E+03
14 -1.095103 -1.505060 0.019643 0.3190636E+03
15 0.949564 -0.123255 -1.366460 0.3190383E+03
16 -0.973533 1.359390 0.001890 0.3190053E+03
17 -2.991405 0.077163 1.562559 0.3189671E+03
18 3.161923 -1.670819 0.036215 0.3188054E+03
19 -2.992990 0.097053 -1.557888 0.3190128E+03
20 3.121692 1.760465 -0.040022 0.3188245E+03
21 1.582374 -3.354106 -1.654961 0.3191084E+03
22 1.197165 3.065808 1.358691 0.3188225E+03
23 -1.143212 -1.299450 -2.975308 0.3188445E+03
24 -1.151254 1.346756 2.942998 0.3188545E+03
25 -1.140375 1.349797 -2.950600 0.3188504E+03
26 -1.151697 -1.280707 2.896662 0.3188343E+03
27 1.188280 2.978522 -1.348872 0.3188438E+03
28 1.357635 -3.020450 1.567758 0.3192611E+03
29 3.433674 0.027234 2.191591 0.3188825E+03
30 -3.522316 -2.231018 0.089758 0.3188511E+03
31 3.467338 0.162938 -2.171826 0.3189990E+03
32 -3.450173 2.239908 0.002109 0.3188936E+03
33 1.447803 1.390545 3.550816 0.3188852E+03
34 1.548789 -1.299440 -3.593908 0.3188874E+03
35 -1.555444 3.519575 1.391118 0.3188823E+03
36 -1.977392 -3.802252 -1.808451 0.3190463E+03
37 -1.923157 -3.676189 1.837465 0.3191742E+03
38 -1.551094 3.514063 -1.385443 0.3188869E+03
39 1.539049 -1.292977 3.563108 0.3189301E+03
40 1.480020 1.386512 -3.462048 0.3188890E+03
41 -0.270417 -0.029520 5.299830 0.3191839E+03
42 4.124551 -2.613775 -2.657844 0.3190144E+03
43 -0.220186 0.042304 -5.307635 0.3191810E+03
44 0.187958 5.454743 -0.031208 0.3190439E+03
45 3.927520 -2.756415 2.594967 0.3191262E+03
46 3.762173 2.931768 -2.593110 0.3191600E+03
47 -3.789669 2.489634 -2.841391 0.3191509E+03
48 -3.929121 -2.152543 2.894881 0.3191376E+03
49 -4.049287 -2.201515 -2.829627 0.3190138E+03
50 -3.792641 2.483551 2.826396 0.3191609E+03
51 3.849428 2.879528 2.617575 0.3190555E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.449884 -0.842678 2.281273 0.2611920E-01 0.9945490E-01 0.1211663E-01 0.1593138E+01 -0.2526413E+01 0.2317771E-01 -0.2149169E-01 0.1686017E-02
54 -1.687269 -0.069013 -0.731410 0.9745260E-02 0.3678957E-01 0.1239384E-02 0.8328065E+00 -0.1639105E+01 0.7408204E-02 -0.5619014E-02 0.1789190E-02
55 -1.681469 -0.048823 0.741218 0.9917983E-02 0.3791367E-01 0.1286087E-02 0.8321269E+00 -0.1599938E+01 0.7633486E-02 -0.5788555E-02 0.1844931E-02
57 -0.328107 -2.678756 1.913984 0.3286588E-02 0.1277706E-01 0.1358863E-03 0.3918238E+00 -0.1455028E+01 0.2338109E-02 -0.1481952E-02 0.8561570E-03
64 -2.916493 0.407455 0.003278 0.7068828E-02 0.2987448E-01 0.9630365E-03 0.6005628E+00 -0.2359803E+01 0.5726643E-02 -0.3984666E-02 0.1741978E-02
65 -2.983181 -0.492739 -0.004239 0.5879064E-02 0.2374784E-01 0.4056245E-03 0.5556944E+00 -0.1284642E+01 0.4507829E-02 -0.3078698E-02 0.1429131E-02
74 -2.280115 -1.862694 -0.275307 0.2793765E-01 0.1106714E+00 0.1456734E-01 0.1601625E+01 -0.2326623E+01 0.2583083E-01 -0.2399380E-01 0.1837032E-02
78 -1.754924 0.023439 2.443413 0.1196062E-01 0.5881812E-01 0.2329448E-02 0.7328663E+00 -0.1272347E+01 0.1159910E-01 -0.8493661E-02 0.3105434E-02
80 -2.193962 1.760080 -0.041795 0.2657387E-01 0.1027477E+00 0.1471326E-01 0.1587081E+01 -0.4442539E+01 0.2391916E-01 -0.2215139E-01 0.1767772E-02
87 1.725329 0.756430 -0.010036 0.6101930E-02 0.2285802E-01 0.3939203E-03 0.6142616E+00 -0.1384762E+01 0.4394703E-02 -0.3074902E-02 0.1319801E-02
89 -0.545455 0.764848 1.563608 0.8531362E-02 0.3322790E-01 0.8538099E-03 0.7387104E+00 -0.1409099E+01 0.6560724E-02 -0.4814474E-02 0.1746250E-02
90 -1.757520 -0.001382 -2.459286 0.1128293E-01 0.5441099E-01 0.2019692E-02 0.7188361E+00 -0.1288389E+01 0.1069819E-01 -0.7793632E-02 0.2904558E-02
91 0.103807 2.103612 2.180743 0.5272205E-02 0.2064315E-01 0.5331568E-03 0.5331190E+00 -0.7058788E+01 0.3899078E-02 -0.2637368E-02 0.1261710E-02
95 2.219164 -0.374260 -1.755549 0.2059461E-01 0.7513613E-01 0.6327067E-02 0.1419123E+01 -0.2098126E+01 0.1696550E-01 -0.1514696E-01 0.1818534E-02
100 -0.547493 0.748497 -1.564093 0.8318387E-02 0.3214237E-01 0.8052461E-03 0.7321507E+00 -0.1417952E+01 0.6337605E-02 -0.4639619E-02 0.1697987E-02
101 0.547662 1.567984 0.860832 0.6683431E-02 0.2500725E-01 0.4682182E-03 0.6534510E+00 -0.1379258E+01 0.4848750E-02 -0.3445688E-02 0.1403062E-02
103 -2.026852 2.920356 0.000801 0.1212406E-01 0.5415184E-01 0.1678938E-02 0.8142291E+00 -0.1128152E+01 0.1086247E-01 -0.8186987E-02 0.2675486E-02
106 -0.155860 2.259344 -1.994540 0.5555876E-02 0.2230560E-01 0.5631082E-03 0.5384187E+00 -0.2768047E+01 0.4218007E-02 -0.2859613E-02 0.1358394E-02
107 -0.191654 -2.771645 -2.032187 0.2240227E-02 0.7572919E-02 0.4947830E-04 0.3490090E+00 -0.1524847E+01 0.1372279E-02 -0.8513280E-03 0.5209509E-03
111 -1.045951 2.542353 0.545392 0.2465590E-01 0.9274423E-01 0.1067745E-01 0.1551890E+01 -0.2636935E+01 0.2145441E-01 -0.1972275E-01 0.1731651E-02
112 0.550289 1.512111 -0.852449 0.6922279E-02 0.2639578E-01 0.5337302E-03 0.6563878E+00 -0.1402064E+01 0.5121208E-02 -0.3643471E-02 0.1477737E-02
113 -0.598490 -0.823978 1.519879 0.9856848E-02 0.3834043E-01 0.1301706E-02 0.8144285E+00 -0.1583545E+01 0.7691135E-02 -0.5797164E-02 0.1893972E-02
116 -0.647948 -0.883949 -1.522244 0.8894796E-02 0.3376597E-01 0.9874630E-03 0.7792807E+00 -0.1550079E+01 0.6724043E-02 -0.5006595E-02 0.1717449E-02
119 -1.042590 2.541321 -0.537887 0.2475314E-01 0.9310381E-01 0.1086978E-01 0.1556071E+01 -0.2717346E+01 0.2155381E-01 -0.1983166E-01 0.1722144E-02
120 -0.079707 2.229875 2.046615 0.5272361E-02 0.2065401E-01 0.5318037E-03 0.5328650E+00 -0.7121759E+01 0.3900911E-02 -0.2638318E-02 0.1262593E-02
123 2.048252 0.042625 2.911160 0.1197626E-01 0.5363532E-01 0.1710684E-02 0.8054354E+00 -0.1160687E+01 0.1073921E-01 -0.8069592E-02 0.2669619E-02
126 0.127822 2.062668 -2.203551 0.5594710E-02 0.2256360E-01 0.6229109E-03 0.5384772E+00 -0.4705065E+01 0.4266850E-02 -0.2892799E-02 0.1374051E-02
129 1.504907 -0.931523 -2.242991 0.2423585E-01 0.9286710E-01 0.9374479E-02 0.1506081E+01 -0.1982710E+01 0.2130558E-01 -0.1939437E-01 0.1911200E-02
136 1.424182 0.768359 -2.203724 0.2365000E-01 0.8814738E-01 0.9751238E-02 0.1523313E+01 -0.2771921E+01 0.2028607E-01 -0.1853528E-01 0.1750781E-02
138 2.089511 0.001407 -2.894541 0.1126409E-01 0.5142313E-01 0.1611652E-02 0.7584871E+00 -0.1177996E+01 0.1019568E-01 -0.7535576E-02 0.2660103E-02
139 1.437856 0.820286 2.244741 0.2281856E-01 0.8478531E-01 0.8033160E-02 0.1492014E+01 -0.2094736E+01 0.1940175E-01 -0.1760718E-01 0.1794573E-02
142 1.725973 -0.832652 -0.001249 0.7255849E-02 0.2821403E-01 0.6068724E-03 0.6641941E+00 -0.1396782E+01 0.5483156E-02 -0.3912803E-02 0.1570353E-02
145 1.811647 2.576590 0.011104 0.1149423E-01 0.5352449E-01 0.1905125E-02 0.7536920E+00 -0.1245338E+01 0.1060162E-01 -0.7822123E-02 0.2779500E-02
154 3.094095 0.038177 -0.118104 0.4212318E-02 0.1640521E-01 0.3185567E-03 0.4614945E+00 -0.3783128E+01 0.3049657E-02 -0.1998011E-02 0.1051646E-02
157 2.147171 0.284408 1.741922 0.2457246E-01 0.9246629E-01 0.1135534E-01 0.1547786E+01 -0.3410986E+01 0.2137430E-01 -0.1963202E-01 0.1742274E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.285820 -0.076684 -0.000240 0.5503695E-02 0.2260532E-01 0.2352210E-03 0.5229895E+00 -0.6661038E+00 0.4260152E-02 -0.2868973E-02 0.1391179E-02
58 1.131186 1.516315 0.016917 0.3929092E-02 0.1458741E-01 0.7890767E-04 0.4621561E+00 -0.1275296E+00 0.2712137E-02 -0.1777422E-02 0.9347146E-03
67 -1.130962 0.022013 1.592262 0.5526869E-02 0.2175269E-01 0.1715552E-03 0.5473083E+00 -0.3196935E+00 0.4121508E-02 -0.2804843E-02 0.1316665E-02
85 -1.903489 2.746280 0.000315 0.1201239E-01 0.5279401E-01 0.1180479E-02 0.8223898E+00 -0.7844811E+00 0.1060805E-01 -0.8017606E-02 0.2590449E-02
93 -1.134265 -0.027407 -1.603374 0.5286096E-02 0.2037346E-01 0.1517673E-03 0.5425504E+00 -0.3938411E+00 0.3856145E-02 -0.2618924E-02 0.1237221E-02
108 1.953700 -0.019705 -2.678485 0.1107990E-01 0.4994561E-01 0.1069065E-02 0.7597590E+00 -0.6667505E+00 0.9905377E-02 -0.7324352E-02 0.2581024E-02
109 1.920749 0.034427 2.711583 0.1182032E-01 0.5242773E-01 0.1170759E-02 0.8061834E+00 -0.7090047E+00 0.1049905E-01 -0.7891175E-02 0.2607879E-02
124 0.064384 1.582345 -1.614934 0.4266720E-02 0.1733928E-01 0.1238725E-03 0.4460729E+00 -0.2743663E+00 0.3212154E-02 -0.2089488E-02 0.1122665E-02
125 0.063154 1.645447 1.621874 0.4182046E-02 0.1670250E-01 0.1172461E-03 0.4478643E+00 -0.2201061E+00 0.3095435E-02 -0.2015246E-02 0.1080189E-02
147 2.402967 0.030035 -0.017927 0.3456052E-02 0.1381935E-01 0.8320909E-04 0.3939364E+00 -0.2210848E+00 0.2530056E-02 -0.1605274E-02 0.9247813E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.800703 -1.724968 0.864226 0.5396127E-01 0.2131556E+00 0.1209960E+00 0.2491075E+01 0.2524137E-01 0.5765037E-01 -0.6201184E-01 -0.4361471E-02
59 -3.371911 -2.149000 -2.320227 0.1915749E+00 0.7270718E+00 0.1978125E+01 0.6033928E+01 0.2500978E-01 0.3039744E+00 -0.4261809E+00 -0.1222065E+00
60 -3.306721 -2.094777 2.362303 0.2181095E+00 0.8109875E+00 0.2562628E+01 0.6715165E+01 0.1883594E-01 0.3620777E+00 -0.5214086E+00 -0.1593308E+00
61 -2.936396 0.189432 0.002287 0.7130008E-02 0.2852122E-01 0.1213603E-02 0.6381584E+00 0.1268340E+01 0.5511913E-02 -0.3893522E-02 0.1618391E-02
62 -0.187395 -3.549322 -1.736291 0.2993230E-02 0.9391778E-02 0.1607909E-03 0.4561408E+00 0.1642788E+00 0.1743795E-02 -0.1139646E-02 0.6041493E-03
63 -2.011342 2.729777 -1.536582 0.1367535E+00 0.5432451E+00 0.9744964E+00 0.4604490E+01 0.2064501E-01 0.1947645E+00 -0.2537176E+00 -0.5895319E-01
66 -2.777425 0.912054 -1.634133 0.1900532E+00 0.7746709E+00 0.2050161E+01 0.5588407E+01 0.1488730E-01 0.3094942E+00 -0.4253206E+00 -0.1158264E+00
68 -2.775669 0.904469 1.630411 0.1793119E+00 0.7407511E+00 0.1829500E+01 0.5304237E+01 0.1906736E-01 0.2871718E+00 -0.3891559E+00 -0.1019840E+00
69 -1.732203 1.581344 -0.847763 0.4665411E-01 0.1843906E+00 0.8403104E-01 0.2259562E+01 0.4020205E-01 0.4809185E-01 -0.5008605E-01 -0.1994197E-02
70 -1.733892 1.582120 0.840618 0.4808633E-01 0.1899391E+00 0.9030147E-01 0.2306933E+01 0.2845825E-01 0.4991387E-01 -0.5234297E-01 -0.2429103E-02
71 -3.066269 -2.130097 0.853424 0.1550104E+00 0.5877732E+00 0.1247676E+01 0.5244107E+01 0.4277096E-01 0.2263932E+00 -0.3058432E+00 -0.7944996E-01
72 1.755704 -0.922888 1.580563 0.4082147E-01 0.1579597E+00 0.6035671E-01 0.2111290E+01 0.4089050E-01 0.4022240E-01 -0.4095487E-01 -0.7324753E-03
73 -3.067395 -2.159525 -0.767447 0.1060012E+00 0.4313956E+00 0.5982166E+00 0.3792467E+01 0.3118784E-01 0.1400682E+00 -0.1722874E+00 -0.3221926E-01
75 0.591193 3.336620 0.721604 0.1324436E+00 0.5600986E+00 0.1002569E+01 0.4233831E+01 0.1506409E-01 0.1921566E+00 -0.2442885E+00 -0.5213190E-01
76 -2.792051 -0.938830 -1.637347 0.6690712E-01 0.2937060E+00 0.2345233E+00 0.2587146E+01 0.4552250E-02 0.8061184E-01 -0.8779718E-01 -0.7185341E-02
77 -3.013258 2.056781 -0.806311 0.1282456E+00 0.4967259E+00 0.8358747E+00 0.4524465E+01 0.3691132E-01 0.1764301E+00 -0.2286787E+00 -0.5224862E-01
79 -3.220142 2.200615 -2.328861 0.2208655E+00 0.8196494E+00 0.2621811E+01 0.6784713E+01 0.9400837E-02 0.3683201E+00 -0.5317280E+00 -0.1634078E+00
81 -3.016172 2.058535 0.797618 0.1357760E+00 0.5285579E+00 0.9500559E+00 0.4676190E+01 0.4681550E-01 0.1910779E+00 -0.2500163E+00 -0.5893839E-01
82 -3.223848 2.199737 2.312303 0.2223209E+00 0.8258684E+00 0.2663010E+01 0.6807735E+01 0.7651959E-02 0.3719070E+00 -0.5373468E+00 -0.1654399E+00
83 -2.259714 -3.008230 -1.773850 0.1962460E+00 0.7689281E+00 0.2129964E+01 0.5939211E+01 0.1390220E-01 0.3184391E+00 -0.4446462E+00 -0.1262071E+00
84 -2.222889 -2.916032 1.793151 0.2207750E+00 0.8559056E+00 0.2709667E+01 0.6492877E+01 0.5840013E-02 0.3742047E+00 -0.5344329E+00 -0.1602283E+00
86 -0.547548 0.687986 -3.229729 0.1270538E+00 0.5273192E+00 0.8718829E+00 0.4196163E+01 0.8407031E-02 0.1800831E+00 -0.2283364E+00 -0.4825328E-01
88 -1.799872 -1.759387 -0.842573 0.4715777E-01 0.2003569E+00 0.1025393E+00 0.2117049E+01 0.2136769E-01 0.5106638E-01 -0.5204353E-01 -0.9771489E-03
92 -1.798776 1.579061 -2.369955 0.1424633E+00 0.5826921E+00 0.1112120E+01 0.4595634E+01 0.1583296E-01 0.2086920E+00 -0.2717110E+00 -0.6301898E-01
94 -1.825385 -1.665311 -2.380655 0.1003963E+00 0.4366671E+00 0.5700416E+00 0.3422360E+01 0.1055852E-01 0.1350458E+00 -0.1609249E+00 -0.2587907E-01
96 -1.820501 -1.621213 2.342645 0.1257543E+00 0.5207737E+00 0.8596877E+00 0.4176719E+01 0.1363911E-01 0.1774258E+00 -0.2246583E+00 -0.4723243E-01
97 -1.806603 1.579504 2.356662 0.1408648E+00 0.5788215E+00 0.1087816E+01 0.4540177E+01 0.1446520E-01 0.2059683E+00 -0.2672311E+00 -0.6126288E-01
98 -2.015176 2.734786 1.531017 0.1377612E+00 0.5453310E+00 0.9875825E+00 0.4643349E+01 0.2629312E-01 0.1963952E+00 -0.2564577E+00 -0.6006250E-01
99 -2.781317 -0.919641 1.644975 0.8248142E-01 0.3449281E+00 0.3402296E+00 0.3122326E+01 0.4804993E-02 0.1023621E+00 -0.1184922E+00 -0.1613007E-01
102 -0.279309 -3.311852 1.705004 0.4017380E-02 0.1453401E-01 0.3789670E-03 0.4813555E+00 0.1919326E+00 0.2713836E-02 -0.1794169E-02 0.9196663E-03
104 -0.867758 3.574330 0.736428 0.1176345E+00 0.4796036E+00 0.7467603E+00 0.4057782E+01 0.1282292E-01 0.1610225E+00 -0.2021442E+00 -0.4112164E-01
105 -0.865210 3.571493 -0.726244 0.1165293E+00 0.4788168E+00 0.7357001E+00 0.4001003E+01 0.1389681E-01 0.1596256E+00 -0.1995470E+00 -0.3992140E-01
110 -0.547666 0.698730 3.227594 0.1277901E+00 0.5287733E+00 0.8799394E+00 0.4225122E+01 0.8843730E-02 0.1812177E+00 -0.2302421E+00 -0.4902438E-01
114 -0.550425 -0.677355 3.202885 0.1420694E+00 0.6020974E+00 0.1133211E+01 0.4427047E+01 0.1766629E-01 0.2114126E+00 -0.2723009E+00 -0.6088828E-01
115 -0.553595 -0.704543 -3.242814 0.1615673E+00 0.6726907E+00 0.1469822E+01 0.4909681E+01 0.1787019E-01 0.2497275E+00 -0.3312823E+00 -0.8155482E-01
117 -0.580364 -0.793261 0.014172 0.1850430E+00 0.4840138E+00 0.1269179E+01 0.8554800E+01 0.2664728E-01 0.2531957E+00 -0.3853879E+00 -0.1321922E+00
118 0.522212 -0.080677 -2.420886 0.5133023E-01 0.2026504E+00 0.1059929E+00 0.2410763E+01 0.1244641E-01 0.5413098E-01 -0.5759937E-01 -0.3468383E-02
121 -0.059826 0.004525 -4.509369 0.2249720E+00 0.8394073E+00 0.2744213E+01 0.6831583E+01 0.2357312E-02 0.3788379E+00 -0.5478240E+00 -0.1689861E+00
122 -0.081309 -0.021721 4.507276 0.2252910E+00 0.8415425E+00 0.2755174E+01 0.6830359E+01 0.1905778E-02 0.3797587E+00 -0.5491317E+00 -0.1693730E+00
127 0.034400 2.125282 -2.132185 0.5601795E-02 0.2217130E-01 0.6753836E-03 0.5491623E+00 0.4810386E+01 0.4202535E-02 -0.2862245E-02 0.1340290E-02
128 -0.519554 2.458605 0.005683 0.3834941E-01 0.1623005E+00 0.6184050E-01 0.1851644E+01 0.1598036E-01 0.3957188E-01 -0.3856862E-01 0.1003258E-02
130 1.743408 0.843333 1.604060 0.3345116E-01 0.1383872E+00 0.4316008E-01 0.1729296E+01 0.4997479E-01 0.3303587E-01 -0.3147496E-01 0.1560917E-02
131 0.586244 3.290242 -0.705688 0.1227897E+00 0.5244852E+00 0.8630887E+00 0.3985502E+01 0.1582930E-01 0.1745116E+00 -0.2179018E+00 -0.4339026E-01
132 0.411212 -0.102288 0.666056 0.1759957E+00 0.4470784E+00 0.1124574E+01 0.8519218E+01 0.4397836E-02 0.2332114E+00 -0.3546531E+00 -0.1214417E+00
133 0.533340 -0.039450 2.426470 0.5180908E-01 0.2054120E+00 0.1087312E+00 0.2415445E+01 0.1283343E-01 0.5490872E-01 -0.5846445E-01 -0.3555725E-02
134 0.844454 0.713303 -3.495964 0.1336038E+00 0.5259597E+00 0.9243247E+00 0.4574657E+01 0.4339800E-01 0.1879135E+00 -0.2443371E+00 -0.5642358E-01
135 0.835531 0.732935 3.546968 0.1523179E+00 0.5918196E+00 0.1215803E+01 0.5058347E+01 0.3595552E-01 0.2233711E+00 -0.2987874E+00 -0.7541624E-01
137 0.055960 4.623545 -0.013052 0.1988220E+00 0.7513473E+00 0.2127400E+01 0.6211740E+01 0.3102272E-02 0.3196901E+00 -0.4515434E+00 -0.1318533E+00
140 0.011601 2.166723 2.112389 0.5275631E-02 0.2051314E-01 0.5605707E-03 0.5370792E+00 0.1153212E+02 0.3877906E-02 -0.2627527E-02 0.1250379E-02
141 0.886370 -0.708133 -3.568455 0.1592608E+00 0.6259091E+00 0.1353634E+01 0.5151693E+01 0.5539544E-01 0.2386720E+00 -0.3208667E+00 -0.8219472E-01
143 0.886812 -0.691974 3.552712 0.1603433E+00 0.6306642E+00 0.1374454E+01 0.5170901E+01 0.7610592E-01 0.2409899E+00 -0.3243138E+00 -0.8332390E-01
144 1.743451 -1.003940 -1.603265 0.3577584E-01 0.1483777E+00 0.5202266E-01 0.1803963E+01 0.9415731E-02 0.3588244E-01 -0.3467046E-01 0.1211979E-02
146 1.755529 0.807899 -1.608544 0.3050898E-01 0.1143363E+00 0.2775553E-01 0.1795320E+01 0.6678022E-01 0.2760898E-01 -0.2663388E-01 0.9750981E-03
148 3.054052 -0.811364 -2.043336 0.6697995E-01 0.2841633E+00 0.2234481E+00 0.2678879E+01 0.3557107E-02 0.7907886E-01 -0.8711688E-01 -0.8038022E-02
149 1.984137 1.566677 2.766279 0.1088535E+00 0.4473742E+00 0.6368722E+00 0.3822490E+01 0.1181303E-01 0.1458158E+00 -0.1797881E+00 -0.3397229E-01
150 1.850783 2.456919 1.609169 0.1273542E+00 0.5435261E+00 0.9254137E+00 0.4087095E+01 0.1703308E-01 0.1831478E+00 -0.2304141E+00 -0.4726627E-01
151 3.029798 0.844470 2.053446 0.1347959E+00 0.5498597E+00 0.9979033E+00 0.4441087E+01 0.2646255E-01 0.1933922E+00 -0.2493195E+00 -0.5592730E-01
152 1.933853 -2.459844 1.698618 0.2250520E+00 0.8703461E+00 0.2818106E+01 0.6592637E+01 0.1557685E-01 0.3841358E+00 -0.5506852E+00 -0.1665493E+00
153 2.061135 -2.679589 -1.776509 0.2035042E+00 0.7925850E+00 0.2292346E+01 0.6121476E+01 0.9162881E-02 0.3342554E+00 -0.4703646E+00 -0.1361092E+00
155 2.049727 -1.571769 -2.790163 0.9974258E-01 0.4109580E+00 0.5295113E+00 0.3597079E+01 0.1801849E-01 0.1300867E+00 -0.1574339E+00 -0.2734719E-01
156 2.003816 1.561448 -2.710052 0.1301332E+00 0.5060379E+00 0.8668087E+00 0.4550687E+01 0.2421008E-01 0.1802905E+00 -0.2340715E+00 -0.5378102E-01
158 2.045868 -1.523311 2.738145 0.9880415E-01 0.3781299E+00 0.4636331E+00 0.3848258E+01 0.2273384E-01 0.1236525E+00 -0.1527726E+00 -0.2912006E-01
159 2.891861 -1.779056 -0.881666 0.1071746E+00 0.4615724E+00 0.6477851E+00 0.3610159E+01 0.1743794E-02 0.1463600E+00 -0.1773269E+00 -0.3096688E-01
160 2.895203 -1.735822 0.877690 0.1584680E+00 0.6370055E+00 0.1377611E+01 0.5020028E+01 0.1503885E-01 0.2394086E+00 -0.3195659E+00 -0.8015727E-01
161 3.033814 -0.831726 2.024886 0.1130855E+00 0.4543274E+00 0.6465971E+00 0.4011028E+01 0.8041557E-02 0.1516512E+00 -0.1897206E+00 -0.3806938E-01
162 2.871054 1.768337 -0.900279 0.1504685E+00 0.6109468E+00 0.1239356E+01 0.4801227E+01 0.1525460E-01 0.2240451E+00 -0.2953534E+00 -0.7130837E-01
163 2.862885 1.770545 0.873680 0.1139316E+00 0.4908066E+00 0.7387220E+00 0.3759325E+01 0.1137850E-01 0.1586803E+00 -0.1946590E+00 -0.3597867E-01
164 3.322676 -2.319961 2.250279 0.2173199E+00 0.8000290E+00 0.2522598E+01 0.6766123E+01 0.1755993E-01 0.3588838E+00 -0.5177603E+00 -0.1588765E+00
165 3.424683 -2.280125 -2.313729 0.1922062E+00 0.7214012E+00 0.1973309E+01 0.6114796E+01 0.2313939E-01 0.3040344E+00 -0.4277186E+00 -0.1236841E+00
166 3.058993 0.907354 -2.034526 0.1818344E+00 0.7112536E+00 0.1802362E+01 0.5654342E+01 0.3051672E-01 0.2861119E+00 -0.3944104E+00 -0.1082985E+00
167 1.851889 2.408709 -1.591535 0.1416092E+00 0.5927118E+00 0.1112011E+01 0.4472893E+01 0.1285781E-01 0.2092493E+00 -0.2703207E+00 -0.6107138E-01
168 0.407274 -0.129765 -0.657141 0.1770717E+00 0.4490592E+00 0.1135691E+01 0.8568236E+01 0.1425224E-02 0.2351618E+00 -0.3580587E+00 -0.1228970E+00
169 -0.518085 0.583170 0.003929 0.1717184E+00 0.4267400E+00 0.1038749E+01 0.8566657E+01 0.2095154E-02 0.2234456E+00 -0.3402063E+00 -0.1167606E+00
170 3.234471 2.401470 -2.268645 0.2239240E+00 0.8085161E+00 0.2646550E+01 0.7037614E+01 0.7626893E-02 0.3718371E+00 -0.5415451E+00 -0.1697080E+00
171 3.269350 2.370226 2.288697 0.2013682E+00 0.7545661E+00 0.2173173E+01 0.6317819E+01 0.6577335E-02 0.3243949E+00 -0.4601482E+00 -0.1357533E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.356241 2.357951 32
2 110 1 24 1.978844 1.979307 26
3 114 1 26 1.933654 1.934128 27
4 135 1 33 1.919813 1.920277 28
5 143 1 39 1.898317 1.898821 28
6 122 1 41 1.766931 1.766945 25
7 132 2 13 1.724053 1.724093 23
8 117 2 14 1.700293 1.700351 24
9 168 2 15 1.721653 1.721691 21
10 169 2 16 1.734831 1.734851 21
11 118 3 15 2.359882 2.361680 30
12 115 3 23 1.885881 1.886201 27
13 86 3 25 1.980940 1.981392 27
14 141 3 34 1.900900 1.901322 27
15 134 3 40 1.970515 1.971062 27
16 121 3 43 1.767549 1.767566 24
17 128 4 16 2.464590 2.466862 31
18 75 4 22 1.962238 1.962423 27
19 131 4 27 1.988914 1.989169 28
20 104 4 35 2.016348 2.016629 28
21 105 4 38 2.020659 2.020894 27
22 137 4 44 1.815236 1.815238 23
23 72 5 13 2.453799 2.455257 34
24 160 5 18 1.895027 1.895279 24
25 152 5 28 1.768604 1.768778 24
26 161 5 29 2.040402 2.040859 25
27 158 5 39 2.092621 2.093067 25
28 164 5 45 1.781254 1.781281 23
29 146 6 15 2.584312 2.585892 32
30 162 6 20 1.915728 1.916077 25
31 167 6 27 1.939521 1.939901 25
32 166 6 31 1.850843 1.851184 24
33 156 6 40 1.981329 1.981824 24
34 170 6 46 1.770082 1.770088 24
35 69 7 16 2.399829 2.401385 30
36 66 7 19 1.827046 1.827376 25
37 92 7 25 1.935874 1.936250 26
38 77 7 32 1.987935 1.988378 26
39 63 7 38 1.963670 1.964147 27
40 79 7 47 1.774734 1.774749 24
41 56 8 14 2.332870 2.335193 31
42 99 8 17 2.154909 2.155283 28
43 96 8 26 1.982492 1.982889 28
44 71 8 30 1.913456 1.913938 28
45 84 8 37 1.774204 1.774235 24
46 60 8 48 1.780078 1.780094 26
47 88 9 14 2.376014 2.378496 30
48 76 9 19 2.231254 2.231569 29
49 94 9 23 2.062286 2.062478 27
50 73 9 30 2.054001 2.054289 30
51 83 9 36 1.819308 1.819332 24
52 59 9 49 1.829981 1.829992 28
53 70 10 16 2.387634 2.389223 31
54 68 10 17 1.847401 1.847756 26
55 97 10 24 1.940336 1.940736 27
56 81 10 32 1.965005 1.965484 26
57 98 10 35 1.960213 1.960698 27
58 82 10 50 1.772183 1.772194 25
59 130 11 13 2.526457 2.528617 32
60 163 11 20 2.016057 2.016361 25
61 150 11 22 1.977516 1.977709 28
62 151 11 29 1.964180 1.964499 28
63 149 11 33 2.044087 2.044332 26
64 171 11 51 1.810577 1.810578 23
65 144 12 15 2.493524 2.495919 31
66 159 12 18 2.038322 2.038564 25
67 153 12 21 1.806212 1.806248 27
68 148 12 31 2.242552 2.242808 30
69 155 12 34 2.076920 2.077176 26
70 165 12 42 1.828882 1.828895 24
71 61 17 19 3.120511 3.131759 35
72 62 21 36 3.591145 3.592572 39
73 140 22 24 3.313645 3.316166 35
74 127 25 27 3.262041 3.263687 35
75 102 28 37 3.356536 3.358219 35

Timing

Factor
Cpu 129967.80
System 317.60
Elapsed 130821.48


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