GENERAL INFO

Title: /AsTaW As01Ta05W07O40-2H-iso-281620156
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114767
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO40Ta5W7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.05
Elapsed 1.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.08
Elapsed 2.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 2.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.36

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -398.8622 eV
Kinetic Energy 430.5647 eV
Coulomb (Steric+OrbInt) Energy -45.8049 eV
XC Energy -424.7937 eV
Solvation -43.3828 eV
Total Bonding Energy -482.2789 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063803
Orthogonalized Fragments: 0.00045347902679
SCF: 0.00032684890050

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
6.67171484 6.83778593 -5.97166546 11.26622757

Quadrupole moment

XX YY ZZ XY XZ YZ
15.74125493 -81.19254345 29.37655276 27.54276192 20.14496154 -43.28401685

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.184159 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.765 42.004 240.909 332.678
Internal Energy (kcal.mol-1): 0.889 0.889 135.703 137.480
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 231.125 237.087
G (kJ.mol-1 // kcal.mol-1) -46370.1 // -11082.7

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.065001 -2.619523 2.632220
Ta 0.105777 2.570057 -2.614799
Ta 2.536900 -2.518712 0.165383
Ta -2.596248 -2.619708 -0.046205
Ta -2.610978 0.023187 2.627016
W -0.102726 -2.602094 -2.548675
W -0.137244 2.554423 2.567729
W 2.525797 2.569882 -0.121401
W -2.544029 2.475020 0.099796
W -2.549735 -0.175460 -2.603723
W 2.564245 -0.101062 2.591896
W 2.546642 0.109374 -2.575544
O 0.975785 -0.991036 0.975180
O -0.973911 -1.011609 -0.990664
O 0.973423 0.985658 -0.998544
O -1.009951 0.968778 0.941550
O -3.146346 -1.215257 1.209067
O 2.994239 -1.102564 -1.151078
O -3.016855 1.126636 -1.139015
O 2.958881 1.171233 1.143853
O 1.154213 -1.139066 -3.021133
O 1.149567 1.207444 3.013273
O -1.199144 1.121412 -3.021246
O -1.204212 -1.202955 3.160691
O -1.227668 3.015908 -1.129138
O -1.189362 -3.145043 1.218927
O 1.116855 3.014791 1.122745
O 1.175164 -3.022392 -1.188860
O 3.479828 -1.429554 1.553595
O -3.421606 -1.510889 -1.585788
O 3.413162 1.530593 -1.519189
O -3.436178 1.574387 1.469629
O 1.572029 -1.434883 3.465992
O 1.568638 1.505429 -3.476335
O -1.504811 1.587741 3.426410
O -1.490723 -1.527769 -3.476265
O -1.477036 -3.459935 -1.599964
O -1.526393 3.411304 1.462828
O 1.601020 -3.438308 1.547440
O 1.539388 3.460923 -1.504844
O -0.151531 -3.852727 3.899997
O 0.267771 -3.764067 -3.790648
O -0.250474 3.814278 -3.835266
O 0.196609 3.817956 3.716459
O 3.938330 -3.772764 -0.259984
O 3.750795 3.754911 0.239929
O -3.873312 3.782580 -0.243373
O -3.841094 -3.879637 0.156526
O -3.762761 0.187622 -3.799212
O -3.870418 -0.172609 3.871974
O 3.771268 0.314915 3.775322
O 3.788403 -0.243214 -3.744647
As 0.002417 -0.013905 -0.027090
H -3.707437 4.387011 -0.996454
H 4.090034 -4.548510 0.313954

Total CPs

Type CP Number
3,-3 55
3,+3 11
3,+1 37
3,-1 80

CP type: (3,-3) Atom

CP # x y z rho
1 0.065001 -2.619523 2.632220 0.3882646E+07
2 0.105777 2.570057 -2.614799 0.3882646E+07
3 2.536900 -2.518712 0.165383 0.3882646E+07
4 -2.596248 -2.619708 -0.046205 0.3882646E+07
5 -2.610978 0.023187 2.627016 0.3882646E+07
6 -0.102726 -2.602094 -2.548675 0.4361414E+07
7 -0.137244 2.554423 2.567729 0.4361414E+07
8 2.525797 2.569882 -0.121401 0.4361414E+07
9 -2.544029 2.475020 0.099796 0.4361413E+07
10 -2.549735 -0.175460 -2.603723 0.4361414E+07
11 2.564245 -0.101062 2.591896 0.4361414E+07
12 2.546642 0.109374 -2.575544 0.4361414E+07
13 0.975785 -0.991036 0.975180 0.3190050E+03
14 -0.973911 -1.011609 -0.990664 0.3190366E+03
15 0.973423 0.985658 -0.998544 0.3190174E+03
16 -1.009951 0.968778 0.941550 0.3190191E+03
17 -3.146346 -1.215257 1.209067 0.3188117E+03
18 2.994239 -1.102564 -1.151078 0.3188880E+03
19 -3.016855 1.126636 -1.139015 0.3189012E+03
20 2.958881 1.171233 1.143853 0.3188659E+03
21 1.154213 -1.139066 -3.021133 0.3188626E+03
22 1.149567 1.207444 3.013273 0.3188550E+03
23 -1.199144 1.121412 -3.021246 0.3188509E+03
24 -1.204212 -1.202955 3.160691 0.3188161E+03
25 -1.227668 3.015908 -1.129138 0.3189367E+03
26 -1.189362 -3.145043 1.218927 0.3188091E+03
27 1.116855 3.014791 1.122745 0.3188638E+03
28 1.175164 -3.022392 -1.188860 0.3188609E+03
29 3.479828 -1.429554 1.553595 0.3189249E+03
30 -3.421606 -1.510889 -1.585788 0.3189438E+03
31 3.413162 1.530593 -1.519189 0.3189368E+03
32 -3.436178 1.574387 1.469629 0.3190029E+03
33 1.572029 -1.434883 3.465992 0.3189435E+03
34 1.568638 1.505429 -3.476335 0.3189217E+03
35 -1.504811 1.587741 3.426410 0.3189408E+03
36 -1.490723 -1.527769 -3.476265 0.3189338E+03
37 -1.477036 -3.459935 -1.599964 0.3189521E+03
38 -1.526393 3.411304 1.462828 0.3189528E+03
39 1.601020 -3.438308 1.547440 0.3189220E+03
40 1.539388 3.460923 -1.504844 0.3189252E+03
41 -0.151531 -3.852727 3.899997 0.3191467E+03
42 0.267771 -3.764067 -3.790648 0.3193044E+03
43 -0.250474 3.814278 -3.835266 0.3191693E+03
44 0.196609 3.817956 3.716459 0.3193074E+03
45 3.938330 -3.772764 -0.259984 0.3186393E+03
46 3.750795 3.754911 0.239929 0.3192950E+03
47 -3.873312 3.782580 -0.243373 0.3187137E+03
48 -3.841094 -3.879637 0.156526 0.3191446E+03
49 -3.762761 0.187622 -3.799212 0.3193021E+03
50 -3.870418 -0.172609 3.871974 0.3191519E+03
51 3.771268 0.314915 3.775322 0.3192999E+03
52 3.788403 -0.243214 -3.744647 0.3192976E+03
53 0.002417 -0.013905 -0.027090 0.4276084E+05
54 -3.707437 4.387011 -0.996454 0.4559623E+00
55 4.090034 -4.548510 0.313954 0.4614025E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.362731 -0.095370 0.000150 0.4265424E-02 0.1718554E-01 0.1339185E-03 0.4498355E+00 -0.3138573E+00 0.3186368E-02 -0.2076350E-02 0.1110017E-02
60 -0.036113 -0.018540 2.348612 0.3950712E-02 0.1552004E-01 0.1079447E-03 0.4383750E+00 -0.2502264E+00 0.2870157E-02 -0.1860304E-02 0.1009854E-02
66 -1.132027 -1.137610 1.153992 0.4470279E-02 0.1566481E-01 0.9114372E-04 0.5336366E+00 -0.5616572E-01 0.2959107E-02 -0.2002011E-02 0.9570962E-03
68 -1.104717 1.104017 -1.143176 0.5211873E-02 0.2018366E-01 0.1488962E-03 0.5348962E+00 -0.2769482E+00 0.3813784E-02 -0.2581652E-02 0.1232132E-02
87 -0.008993 -0.001107 -2.323721 0.4770536E-02 0.1927444E-01 0.1726141E-03 0.4833295E+00 -0.3168399E+00 0.3600570E-02 -0.2382529E-02 0.1218041E-02
96 -1.979567 1.931235 1.964778 0.1215167E-01 0.5607037E-01 0.1565495E-02 0.7893558E+00 -0.9438649E+00 0.1118921E-01 -0.8360819E-02 0.2828386E-02
104 1.099853 -1.126520 -1.135416 0.5419036E-02 0.2078521E-01 0.1558176E-03 0.5542795E+00 -0.6150204E-01 0.3944236E-02 -0.2692169E-02 0.1252067E-02
114 -0.014191 2.311923 -0.051193 0.4682036E-02 0.1929285E-01 0.1695290E-03 0.4680310E+00 -0.3413453E+00 0.3591711E-02 -0.2360209E-02 0.1231502E-02
117 1.064149 1.103131 1.124634 0.5128114E-02 0.1991998E-01 0.1452974E-03 0.5275378E+00 -0.9765003E-01 0.3757853E-02 -0.2535711E-02 0.1222143E-02
130 -0.026237 -2.402145 0.021514 0.4168829E-02 0.1650288E-01 0.1297339E-03 0.4508966E+00 -0.2187057E+00 0.3060525E-02 -0.1995331E-02 0.1065194E-02
161 2.282231 0.020152 0.003046 0.4959370E-02 0.2040377E-01 0.1922276E-03 0.4870951E+00 -0.3149926E+00 0.3814735E-02 -0.2528528E-02 0.1286207E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.196556 0.929336 1.508699 0.2426224E-01 0.9539790E-01 0.9013958E-02 0.1468788E+01 -0.1762695E+01 0.2173795E-01 -0.1962643E-01 0.2111522E-02
59 -1.672392 0.478961 -0.582285 0.8910566E-02 0.3525024E-01 0.9888681E-03 0.7486748E+00 -0.1442312E+01 0.6974664E-02 -0.5136768E-02 0.1837897E-02
61 0.531797 0.552132 1.651811 0.7967679E-02 0.3065328E-01 0.7537708E-03 0.7145335E+00 -0.1450724E+01 0.6021497E-02 -0.4379673E-02 0.1641824E-02
62 -2.172245 -1.506311 -0.992037 0.2542614E-01 0.9800195E-01 0.1090799E-01 0.1545892E+01 -0.2139581E+01 0.2264617E-01 -0.2079186E-01 0.1854312E-02
63 -3.004472 -0.211806 -0.150317 0.5035180E-02 0.2001645E-01 0.4410984E-03 0.5092346E+00 -0.2468610E+01 0.3760786E-02 -0.2517460E-02 0.1243326E-02
67 -1.188779 -1.282049 -2.206203 0.2747518E-01 0.1102412E+00 0.1739966E-01 0.1563760E+01 -0.5992619E+01 0.2555648E-01 -0.2355267E-01 0.2003819E-02
70 -0.576188 -0.564619 1.715070 0.6994484E-02 0.2561479E-01 0.5140203E-03 0.6882008E+00 -0.1424576E+01 0.5003637E-02 -0.3603576E-02 0.1400061E-02
73 -1.811473 -1.821283 1.828597 0.1085807E-01 0.4774095E-01 0.1525819E-02 0.7684993E+00 -0.1250015E+01 0.9485528E-02 -0.7035819E-02 0.2449709E-02
74 0.554273 -1.676441 -0.555914 0.8844355E-02 0.3388889E-01 0.9207586E-03 0.7691294E+00 -0.1451214E+01 0.6734188E-02 -0.4996153E-02 0.1738035E-02
76 -1.078033 2.156957 1.365606 0.2867329E-01 0.1129260E+00 0.1639719E-01 0.1639137E+01 -0.2952989E+01 0.2653355E-01 -0.2483559E-01 0.1697952E-02
80 -1.731453 -0.586300 0.544892 0.7364037E-02 0.2700613E-01 0.5760904E-03 0.7112311E+00 -0.1434355E+01 0.5301339E-02 -0.3851144E-02 0.1450194E-02
81 1.043673 2.192003 -1.432209 0.2652244E-01 0.1022947E+00 0.1310789E-01 0.1588971E+01 -0.2693903E+01 0.2382175E-01 -0.2206983E-01 0.1751922E-02
82 -0.527390 1.670771 -0.592769 0.8546848E-02 0.3345147E-01 0.8914299E-03 0.7359945E+00 -0.1443221E+01 0.6601083E-02 -0.4839297E-02 0.1761785E-02
85 -0.172381 -0.172743 -2.937377 0.5579979E-02 0.2269082E-01 0.5815207E-03 0.5331106E+00 -0.2876922E+01 0.4285832E-02 -0.2898961E-02 0.1386872E-02
89 1.645299 -0.524002 -0.543774 0.9381261E-02 0.3605697E-01 0.1071365E-02 0.7974914E+00 -0.1484182E+01 0.7207625E-02 -0.5401007E-02 0.1806617E-02
91 -1.478124 -2.212671 -0.990485 0.2504149E-01 0.9631037E-01 0.1024400E-01 0.1533582E+01 -0.2040276E+01 0.2220589E-01 -0.2033419E-01 0.1871704E-02
94 -0.111877 -2.980147 -0.094764 0.4731590E-02 0.1846693E-01 0.4035623E-03 0.4976191E+00 -0.4176681E+01 0.3460717E-02 -0.2304702E-02 0.1156015E-02
95 -1.769101 1.736317 -1.760984 0.1216989E-01 0.5961428E-01 0.2379606E-02 0.7442869E+00 -0.1261906E+01 0.1178447E-01 -0.8665368E-02 0.3119101E-02
97 -2.010023 1.966445 1.993690 0.1215378E-01 0.5626807E-01 0.1708738E-02 0.7868102E+00 -0.1048804E+01 0.1122269E-01 -0.8378363E-02 0.2844327E-02
99 0.162148 2.945415 -0.231923 0.5462500E-02 0.2235009E-01 0.5149282E-03 0.5223798E+00 -0.2025093E+01 0.4211482E-02 -0.2835443E-02 0.1376039E-02
101 -0.555859 -1.739120 0.558110 0.7491119E-02 0.2751043E-01 0.6009075E-03 0.7183901E+00 -0.1440316E+01 0.5408539E-02 -0.3939470E-02 0.1469068E-02
102 -0.539696 0.528515 -1.678969 0.8772239E-02 0.3339753E-01 0.9236842E-03 0.7698679E+00 -0.1490293E+01 0.6637576E-02 -0.4925769E-02 0.1711807E-02
103 0.501133 1.666122 0.512090 0.8793552E-02 0.3410222E-01 0.9385516E-03 0.7570148E+00 -0.1458955E+01 0.6759366E-02 -0.4993176E-02 0.1766190E-02
105 0.537671 -0.541353 -1.674649 0.9011976E-02 0.3471287E-01 0.9894782E-03 0.7747401E+00 -0.1479406E+01 0.6906038E-02 -0.5133860E-02 0.1772178E-02
106 -1.498298 0.977376 2.162594 0.2382838E-01 0.9004560E-01 0.9214368E-02 0.1509993E+01 -0.2141174E+01 0.2067294E-01 -0.1883448E-01 0.1838459E-02
107 0.074773 -0.088542 2.996967 0.4687734E-02 0.1834082E-01 0.4045430E-03 0.4933245E+00 -0.4463971E+01 0.3433803E-02 -0.2282400E-02 0.1151403E-02
109 1.720236 1.776560 1.744629 0.1254843E-01 0.6317627E-01 0.2648232E-02 0.7391089E+00 -0.1245555E+01 0.1247497E-01 -0.9155868E-02 0.3319100E-02
111 0.185052 0.201578 -2.931075 0.5533415E-02 0.2223232E-01 0.5293291E-03 0.5365585E+00 -0.2288647E+01 0.4202426E-02 -0.2846772E-02 0.1355654E-02
115 2.169165 1.202930 -1.278460 0.2881168E-01 0.1180415E+00 0.2041595E-01 0.1580736E+01 -0.8584107E+01 0.2744826E-01 -0.2538616E-01 0.2062104E-02
132 1.639495 0.528415 0.527262 0.9023704E-02 0.3495310E-01 0.1010869E-02 0.7710848E+00 -0.1489313E+01 0.6948509E-02 -0.5158742E-02 0.1789766E-02
137 2.895043 0.223626 -0.193949 0.5790894E-02 0.2411197E-01 0.6205040E-03 0.5336910E+00 -0.2265814E+01 0.4554842E-02 -0.3081692E-02 0.1473150E-02
138 2.195495 -1.165924 1.279763 0.2751151E-01 0.1055148E+00 0.1645458E-01 0.1637410E+01 -0.8232208E+01 0.2478458E-01 -0.2319047E-01 0.1594108E-02
140 1.750033 -1.738398 -1.758833 0.1222260E-01 0.6024521E-01 0.2407724E-02 0.7418167E+00 -0.1245167E+01 0.1190299E-01 -0.8744676E-02 0.3158313E-02
142 0.987247 -1.470613 2.195667 0.2399652E-01 0.9129674E-01 0.9391800E-02 0.1506855E+01 -0.2115468E+01 0.2094825E-01 -0.1907231E-01 0.1875938E-02
147 1.069841 1.402945 -2.210102 0.2629674E-01 0.1015042E+00 0.1314689E-01 0.1578697E+01 -0.2876434E+01 0.2359422E-01 -0.2181239E-01 0.1781834E-02
151 2.900687 -0.155712 0.189810 0.5815031E-02 0.2366097E-01 0.6141469E-03 0.5476470E+00 -0.2496683E+01 0.4483406E-02 -0.3051569E-02 0.1431837E-02
155 0.977812 -2.180570 1.516904 0.2495320E-01 0.9551802E-01 0.9703324E-02 0.1537228E+01 -0.1929088E+01 0.2203771E-01 -0.2019592E-01 0.1841793E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.726121 -0.581603 -1.759766 0.4542305E-01 0.1851046E+00 0.8152499E-01 0.2152730E+01 0.3380068E-01 0.4745412E-01 -0.4863208E-01 -0.1177963E-02
64 -2.020633 0.847799 3.034450 0.1001446E+00 0.4172515E+00 0.5380725E+00 0.3566652E+01 0.1200351E-01 0.1315499E+00 -0.1587869E+00 -0.2723700E-01
65 -2.999842 -0.887451 -2.047620 0.1630800E+00 0.6455882E+00 0.1434524E+01 0.5195877E+01 0.4251467E-01 0.2473646E+00 -0.3333321E+00 -0.8596753E-01
69 -2.885653 -0.634662 1.870189 0.1334833E+00 0.5640617E+00 0.1015586E+01 0.4259235E+01 0.1940997E-01 0.1941133E+00 -0.2472111E+00 -0.5309782E-01
71 -3.205465 0.020116 -3.249835 0.2412979E+00 0.8830190E+00 0.3137390E+01 0.7298476E+01 0.8918441E-02 0.4156987E+00 -0.6106427E+00 -0.1949440E+00
72 -3.018202 -2.027419 -0.857435 0.1023678E+00 0.4233674E+00 0.5615051E+00 0.3646154E+01 0.9967344E-02 0.1348805E+00 -0.1639192E+00 -0.2903867E-01
75 -1.745236 1.689303 0.508678 0.5672485E-01 0.2287849E+00 0.1339720E+00 0.2522366E+01 0.2398998E-01 0.6217579E-01 -0.6715535E-01 -0.4979558E-02
77 -3.288706 -0.081952 3.296999 0.2177048E+00 0.8041501E+00 0.2529529E+01 0.6751329E+01 0.1050931E-02 0.3602367E+00 -0.5194359E+00 -0.1591992E+00
78 -2.780331 0.514095 -1.827373 0.1164358E+00 0.4770903E+00 0.7182208E+00 0.4010112E+01 0.1497572E-01 0.1592311E+00 -0.1991896E+00 -0.3995854E-01
79 -3.038981 0.839463 2.015742 0.9275030E-01 0.3912104E+00 0.4620373E+00 0.3347560E+01 0.4353493E-02 0.1197684E+00 -0.1417342E+00 -0.2196581E-01
83 -1.859360 -0.629117 2.901080 0.1391619E+00 0.5867377E+00 0.1110542E+01 0.4389042E+01 0.1784272E-01 0.2050903E+00 -0.2634961E+00 -0.5840586E-01
84 -1.975817 -0.895583 -3.051365 0.1492363E+00 0.5764719E+00 0.1167357E+01 0.5019100E+01 0.4170853E-01 0.2166357E+00 -0.2891535E+00 -0.7251777E-01
86 -1.826344 0.515666 -2.811662 0.1487658E+00 0.6240994E+00 0.1242304E+01 0.4611737E+01 0.8987172E-02 0.2239408E+00 -0.2918568E+00 -0.6791597E-01
88 -1.772645 0.482593 1.746997 0.3492210E-01 0.1469632E+00 0.4919054E-01 0.1749465E+01 0.1716898E-01 0.3520665E-01 -0.3367251E-01 0.1534140E-02
90 -1.998890 -3.048884 -0.863366 0.9650537E-01 0.4015487E+00 0.4961842E+00 0.3484395E+01 0.1109371E-01 0.1252229E+00 -0.1500586E+00 -0.2483570E-01
92 -1.845760 -2.888886 0.625730 0.1312387E+00 0.5567050E+00 0.9822843E+00 0.4195252E+01 0.2069285E-01 0.1900974E+00 -0.2410185E+00 -0.5092115E-01
93 -1.745690 -1.776091 -0.503204 0.3793344E-01 0.1617913E+00 0.6056147E-01 0.1824015E+01 0.1121453E-01 0.3926146E-01 -0.3807509E-01 0.1186367E-02
98 -1.833082 2.748162 -0.555995 0.1640449E+00 0.7024085E+00 0.1554677E+01 0.4822751E+01 0.3115653E-01 0.2582156E+00 -0.3408291E+00 -0.8261351E-01
100 -1.989171 2.953597 0.826106 0.1443864E+00 0.5584829E+00 0.1079738E+01 0.4903207E+01 0.3065801E-01 0.2071787E+00 -0.2747367E+00 -0.6755798E-01
108 -0.585946 1.799104 -2.818575 0.1213526E+00 0.5239507E+00 0.8497948E+00 0.3912049E+01 0.1974503E-01 0.1727302E+00 -0.2144726E+00 -0.4174248E-01
110 -0.838450 -3.045037 -2.031336 0.1694662E+00 0.6597999E+00 0.1540261E+01 0.5420087E+01 0.4426419E-01 0.2589738E+00 -0.3529977E+00 -0.9402387E-01
112 -0.484888 0.461151 0.436772 0.1808292E+00 0.4782039E+00 0.1241633E+01 0.8332610E+01 0.1128620E-01 0.2457292E+00 -0.3719075E+00 -0.1261783E+00
113 -0.564028 1.727583 1.718590 0.4279017E-01 0.1720882E+00 0.6970548E-01 0.2096213E+01 0.2609172E-01 0.4371193E-01 -0.4440181E-01 -0.6898811E-03
116 -0.527158 -1.768055 -1.734483 0.4703000E-01 0.1916136E+00 0.8882946E-01 0.2203663E+01 0.2614778E-01 0.4952942E-01 -0.5115544E-01 -0.1626026E-02
118 -0.051109 -3.283206 3.314383 0.2176241E+00 0.8040968E+00 0.2529082E+01 0.6747608E+01 0.1366068E-02 0.3600882E+00 -0.5191522E+00 -0.1590640E+00
119 0.875977 -3.044134 2.055667 0.1067792E+00 0.4434785E+00 0.6157194E+00 0.3734380E+01 0.7099993E-02 0.1429180E+00 -0.1749663E+00 -0.3204835E-01
120 -0.601060 -2.888819 1.878207 0.1322051E+00 0.5561455E+00 0.9912279E+00 0.4251135E+01 0.2272700E-01 0.1912013E+00 -0.2433662E+00 -0.5216493E-01
121 -0.598254 2.796108 -1.828561 0.1061452E+00 0.4562873E+00 0.6375265E+00 0.3593701E+01 0.5532348E-02 0.1443712E+00 -0.1746706E+00 -0.3029940E-01
122 -0.868768 2.027310 3.010908 0.1671743E+00 0.6551090E+00 0.1502455E+01 0.5336406E+01 0.4083927E-01 0.2548485E+00 -0.3459197E+00 -0.9107123E-01
123 -0.873453 2.994547 1.972268 0.1328737E+00 0.5236637E+00 0.9194372E+00 0.4552945E+01 0.4626099E-01 0.1866194E+00 -0.2423229E+00 -0.5570352E-01
124 -0.085120 3.239418 -3.271446 0.2190863E+00 0.8191250E+00 0.2587172E+01 0.6698151E+01 0.2896388E-02 0.3651301E+00 -0.5254790E+00 -0.1603489E+00
125 0.096734 -3.230136 -3.220115 0.2417267E+00 0.8865640E+00 0.3154860E+01 0.7290837E+01 0.3834429E-02 0.4170854E+00 -0.6125298E+00 -0.1954444E+00
126 0.578693 -2.811576 -1.821523 0.1512133E+00 0.6196285E+00 0.1268703E+01 0.4773077E+01 0.1591278E-01 0.2265020E+00 -0.2980969E+00 -0.7159491E-01
127 1.713375 1.740494 -0.550302 0.4756087E-01 0.1951037E+00 0.9181417E-01 0.2205112E+01 0.1393915E-01 0.5044335E-01 -0.5211077E-01 -0.1667419E-02
128 0.549937 1.833683 2.788205 0.1489213E+00 0.6229431E+00 0.1248256E+01 0.4628350E+01 0.1313272E-01 0.2239571E+00 -0.2921784E+00 -0.6822134E-01
129 0.506574 -1.767591 1.764435 0.3589109E-01 0.1526319E+00 0.5301888E-01 0.1763108E+01 0.1101715E-01 0.3665142E-01 -0.3514486E-01 0.1506553E-02
131 -0.026076 -0.018549 -2.936476 0.5609845E-02 0.2206832E-01 0.6780281E-03 0.5530469E+00 0.2639405E+01 0.4186587E-02 -0.2856095E-02 0.1330493E-02
133 0.042555 3.237671 3.188859 0.2422794E+00 0.8814689E+00 0.3152262E+01 0.7360947E+01 0.3688980E-02 0.4172634E+00 -0.6141595E+00 -0.1968962E+00
134 0.526172 1.737643 -1.765595 0.4258679E-01 0.1843522E+00 0.8058910E-01 0.1941287E+01 0.1463605E-01 0.4563706E-01 -0.4518606E-01 0.4509976E-03
135 0.473382 -0.483916 0.454263 0.1832743E+00 0.4903779E+00 0.1289240E+01 0.8309691E+01 0.4422117E-02 0.2515167E+00 -0.3804389E+00 -0.1289222E+00
136 0.471041 0.467393 -0.494732 0.1856735E+00 0.5074745E+00 0.1353187E+01 0.8205694E+01 0.4537588E-02 0.2580866E+00 -0.3893046E+00 -0.1312180E+00
139 0.858360 -1.988564 3.057204 0.9671571E-01 0.4010095E+00 0.4962465E+00 0.3501763E+01 0.1572374E-01 0.1253449E+00 -0.1504375E+00 -0.2509256E-01
141 1.722570 -1.717493 0.548908 0.5228867E-01 0.2271275E+00 0.1295786E+00 0.2218313E+01 0.2519787E-01 0.5884791E-01 -0.6091395E-01 -0.2066039E-02
143 1.801455 -0.556182 -2.796360 0.1469578E+00 0.6070796E+00 0.1195309E+01 0.4645389E+01 0.1290964E-01 0.2186850E+00 -0.2856000E+00 -0.6691507E-01
144 0.863040 3.028049 -2.018291 0.1159951E+00 0.4769079E+00 0.7301068E+00 0.3986374E+01 0.9469366E-02 0.1586985E+00 -0.1981701E+00 -0.3947157E-01
145 1.723597 0.538511 -1.751399 0.4674841E-01 0.1908375E+00 0.8763865E-01 0.2190589E+01 0.1233901E-01 0.4922485E-01 -0.5074032E-01 -0.1515478E-02
146 1.811048 0.594232 2.799093 0.1286106E+00 0.5405140E+00 0.9128261E+00 0.4177668E+01 0.1007002E-01 0.1841727E+00 -0.2332168E+00 -0.4904417E-01
148 2.014705 0.853521 -3.038579 0.1489697E+00 0.5858274E+00 0.1172834E+01 0.4924251E+01 0.2801351E-01 0.2178363E+00 -0.2892157E+00 -0.7137943E-01
149 1.811690 -2.774000 -0.554516 0.1234404E+00 0.5313562E+00 0.8741973E+00 0.3968773E+01 0.1849279E-01 0.1764274E+00 -0.2200157E+00 -0.4358832E-01
150 2.026655 -2.995794 0.903572 0.1568892E+00 0.6295431E+00 0.1364465E+01 0.4995466E+01 0.2739544E-01 0.2359597E+00 -0.3145337E+00 -0.7857396E-01
152 1.772526 2.790260 0.541436 0.1435104E+00 0.5943185E+00 0.1140236E+01 0.4561065E+01 0.1181186E-01 0.2120000E+00 -0.2754203E+00 -0.6342035E-01
153 1.988990 3.028507 -0.858806 0.1526974E+00 0.5969716E+00 0.1232072E+01 0.5035534E+01 0.3000702E-01 0.2247482E+00 -0.3002536E+00 -0.7550532E-01
154 2.979472 2.005914 -0.863885 0.1390294E+00 0.5438435E+00 0.1005978E+01 0.4727701E+01 0.4256427E-01 0.1977710E+00 -0.2595811E+00 -0.6181011E-01
156 2.740055 1.821970 0.552462 0.1418896E+00 0.5977423E+00 0.1127884E+01 0.4449898E+01 0.1215973E-01 0.2104526E+00 -0.2714696E+00 -0.6101700E-01
157 2.768717 -1.764444 -0.534736 0.1232804E+00 0.5382773E+00 0.8764197E+00 0.3909286E+01 0.3006557E-01 0.1773912E+00 -0.2202131E+00 -0.4282188E-01
158 2.771974 -0.534499 -1.812916 0.1479546E+00 0.6073942E+00 0.1211717E+01 0.4695588E+01 0.1524766E-01 0.2200687E+00 -0.2882889E+00 -0.6822020E-01
159 2.898607 0.020528 0.011084 0.5867465E-02 0.2336430E-01 0.7683086E-03 0.5629605E+00 0.2246942E+01 0.4442098E-02 -0.3043123E-02 0.1398976E-02
160 3.022459 -1.932104 0.901061 0.1225899E+00 0.4948141E+00 0.8081582E+00 0.4213037E+01 0.2367982E-01 0.1693303E+00 -0.2149570E+00 -0.4562675E-01
162 3.187921 3.210384 0.073085 0.2407914E+00 0.8818980E+00 0.3124064E+01 0.7282210E+01 0.2724323E-02 0.4145732E+00 -0.6086720E+00 -0.1940988E+00
163 3.272018 -3.200885 -0.032035 0.1465877E+00 0.5850359E+00 0.1197733E+01 0.4800205E+01 0.1094020E+00 0.2145182E+00 -0.2827773E+00 -0.6825918E-01
164 4.053731 -4.372591 0.185871 0.3350817E+00 -0.1752954E+01 0.6362928E+01 -0.6354682E+01 0.1917212E-02 0.1719854E+00 -0.7822094E+00 -0.6102240E+00
165 -3.233464 3.179279 -0.102730 0.1613696E+00 0.6111075E+00 0.1383291E+01 0.5393429E+01 0.1152847E+00 0.2391831E+00 -0.3255894E+00 -0.8640625E-01
166 0.529299 2.782353 1.796896 0.1306002E+00 0.5499007E+00 0.9392376E+00 0.4212781E+01 0.7280423E-02 0.1881756E+00 -0.2388760E+00 -0.5070041E-01
167 -0.837911 -2.020288 -3.022568 0.1283549E+00 0.5055902E+00 0.8500471E+00 0.4451456E+01 0.3377172E-01 0.1780406E+00 -0.2296836E+00 -0.5164302E-01
168 -0.608597 -1.864378 2.903302 0.1276445E+00 0.5433370E+00 0.9317892E+00 0.4104062E+01 0.2370664E-01 0.1834682E+00 -0.2311022E+00 -0.4763396E-01
169 0.879542 1.997866 -3.058025 0.1209100E+00 0.4940970E+00 0.7963063E+00 0.4123232E+01 0.1152677E-01 0.1672360E+00 -0.2109478E+00 -0.4371176E-01
170 2.022766 -0.814387 3.043756 0.1688178E+00 0.6600951E+00 0.1530855E+01 0.5383160E+01 0.4342707E-01 0.2580741E+00 -0.3511243E+00 -0.9305029E-01
171 1.735431 -0.537279 1.746968 0.4245142E-01 0.1716571E+00 0.6867201E-01 0.2073823E+01 0.2818416E-01 0.4344229E-01 -0.4397030E-01 -0.5280116E-03
172 2.988384 0.863463 -2.003839 0.1335925E+00 0.5189801E+00 0.9170011E+00 0.4635527E+01 0.3226843E-01 0.1867361E+00 -0.2437272E+00 -0.5699109E-01
173 2.757211 0.574465 1.819623 0.1308898E+00 0.5477540E+00 0.9398706E+00 0.4244933E+01 0.1056103E-01 0.1881748E+00 -0.2394111E+00 -0.5123630E-01
174 3.038800 -0.808494 2.029478 0.1520186E+00 0.5938041E+00 0.1222539E+01 0.5024944E+01 0.3647431E-01 0.2232937E+00 -0.2981364E+00 -0.7484267E-01
175 3.217902 -0.080431 -3.207431 0.2411869E+00 0.8833111E+00 0.3135775E+01 0.7290473E+01 0.1989970E-02 0.4155417E+00 -0.6102556E+00 -0.1947139E+00
176 -3.741096 4.250103 -0.828764 0.3328686E+00 -0.1773633E+01 0.6356109E+01 -0.6211610E+01 0.3379322E-03 0.1634410E+00 -0.7702904E+00 -0.6068493E+00
177 -2.878545 -1.870295 0.620421 0.1316684E+00 0.5565824E+00 0.9881657E+00 0.4219100E+01 0.2171141E-01 0.1906086E+00 -0.2420716E+00 -0.5146300E-01
178 0.563854 -1.822322 -2.783178 0.1249289E+00 0.5240300E+00 0.8487509E+00 0.4105459E+01 0.6804870E-02 0.1769793E+00 -0.2229511E+00 -0.4597183E-01
179 -3.266062 -3.297653 0.062260 0.2170855E+00 0.8041362E+00 0.2519638E+01 0.6719467E+01 0.1735411E-02 0.3591630E+00 -0.5172919E+00 -0.1581289E+00
180 -3.003431 1.980688 0.834674 0.1739490E+00 0.7003355E+00 0.1665275E+01 0.5333475E+01 0.1950696E-01 0.2723568E+00 -0.3696298E+00 -0.9727296E-01
181 -2.777018 1.750641 -0.563764 0.1590436E+00 0.6632232E+00 0.1421703E+01 0.4850805E+01 0.1974966E-01 0.2445858E+00 -0.3233658E+00 -0.7877999E-01
182 -0.466948 -0.494085 -0.493264 0.1869559E+00 0.5105489E+00 0.1373057E+01 0.8250390E+01 0.2436825E-02 0.2606009E+00 -0.3935647E+00 -0.1329637E+00
183 3.216895 0.123190 3.231758 0.2417608E+00 0.8793339E+00 0.3136479E+01 0.7352511E+01 0.3991264E-02 0.4159437E+00 -0.6120538E+00 -0.1961102E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 129 1 13 2.495452 2.497408 30
2 168 1 24 1.974043 1.974213 25
3 120 1 26 1.961376 1.961561 25
4 139 1 33 2.090378 2.090725 28
5 119 1 39 2.050978 2.051168 25
6 118 1 41 1.781835 1.781843 24
7 116 2 14 2.390816 2.392660 28
8 178 2 21 1.985841 1.986256 25
9 126 2 28 1.912786 1.913114 27
10 167 2 36 1.985229 1.985854 27
11 110 2 37 1.877410 1.877857 27
12 125 2 42 1.740674 1.740683 22
13 134 3 15 2.423925 2.425969 31
14 108 3 23 1.991630 1.991904 26
15 121 3 25 2.045495 2.045636 26
16 169 3 34 2.003906 2.004272 24
17 144 3 40 2.020120 2.020466 27
18 124 3 43 1.778916 1.778924 24
19 113 4 16 2.433176 2.434688 28
20 128 4 22 1.915397 1.915837 27
21 166 4 27 1.967913 1.968342 29
22 122 4 35 1.882033 1.882494 25
23 123 4 38 1.970986 1.971400 26
24 133 4 44 1.739987 1.739995 25
25 141 5 13 2.329517 2.331758 30
26 157 5 18 1.986883 1.987207 26
27 149 5 28 1.985445 1.985717 26
28 160 5 29 2.000628 2.001053 28
29 150 5 39 1.905678 1.906133 26
30 163 5 45 1.928105 1.929811 26
31 127 6 15 2.385165 2.386923 31
32 156 6 20 1.935109 1.935544 29
33 152 6 27 1.931570 1.931994 27
34 154 6 31 1.954826 1.955447 27
35 153 6 40 1.918560 1.919092 28
36 162 6 46 1.742261 1.742273 27
37 75 7 16 2.308832 2.310416 27
38 181 7 19 1.891125 1.891726 24
39 98 7 25 1.880331 1.880852 24
40 180 7 32 1.866418 1.867090 23
41 100 7 38 1.941667 1.942417 27
42 165 7 47 1.895910 1.897044 26
43 93 8 14 2.471835 2.473920 29
44 177 8 17 1.962345 1.962529 26
45 92 8 26 1.963636 1.963820 26
46 72 8 30 2.069060 2.069392 25
47 90 8 37 2.091121 2.091455 25
48 179 8 48 1.782739 1.782745 24
49 58 9 14 2.405063 2.406975 28
50 78 9 19 2.014702 2.015116 25
51 86 9 23 1.918410 1.918792 25
52 65 9 30 1.892015 1.892546 27
53 84 9 36 1.926546 1.927076 25
54 71 9 49 1.741394 1.741402 23
55 88 10 16 2.509627 2.511486 29
56 69 10 17 1.957279 1.957466 25
57 83 10 24 1.940933 1.941117 26
58 79 10 32 2.103978 2.104209 26
59 64 10 35 2.076166 2.076504 28
60 77 10 50 1.781697 1.781707 24
61 171 11 13 2.434960 2.436496 27
62 173 11 20 1.967561 1.967983 24
63 146 11 22 1.972577 1.972974 27
64 174 11 29 1.918658 1.919039 24
65 170 11 33 1.878195 1.878660 24
66 183 11 51 1.740815 1.740826 23
67 145 12 15 2.393704 2.395381 30
68 158 12 18 1.923081 1.923396 27
69 143 12 21 1.922501 1.922930 27
70 172 12 31 1.971448 1.972054 26
71 148 12 34 1.927923 1.928486 26
72 175 12 52 1.741576 1.741581 21
73 135 13 53 1.704927 1.704944 24
74 182 14 53 1.696203 1.696214 22
75 136 15 53 1.698735 1.698738 22
76 112 16 53 1.711379 1.711409 23
77 159 18 20 3.230807 3.235864 35
78 131 21 23 3.263134 3.268721 35
79 164 45 55 0.976832 0.976996 21
80 176 47 54 0.979787 0.980028 21

Timing

Factor
Cpu 301533.34
System 713.74
Elapsed 303903.21


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