GENERAL INFO

Title: /AsTaW As01Ta04W07O39-2H-iso-2419698
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114746
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta4W7
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 0.70
System 0.04
Elapsed 1.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.36
System 0.06
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.05
Elapsed 1.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.09
Elapsed 3.32

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -367.7995 eV
Kinetic Energy 417.4651 eV
Coulomb (Steric+OrbInt) Energy 2.5670 eV
XC Energy -426.2653 eV
Solvation -96.4653 eV
Total Bonding Energy -470.4980 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061450
Orthogonalized Fragments: 0.00041671762072
SCF: 0.00031248354156

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
14.88920598 -14.25861550 8.13203258 22.16137461

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.53504456 22.32905151 -46.19992621 19.76363873 15.75888700 -7.22859416

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.051086 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.556 41.788 233.223 324.567
Internal Energy (kcal.mol-1): 0.889 0.889 130.897 132.675
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.809 225.771
G (kJ.mol-1 // kcal.mol-1) -45243.4 // -10813.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.079440 -2.539119 2.545963
W 2.482464 -2.604133 0.038308
W 2.541390 2.589882 -0.087241
W -2.649286 -2.514114 -0.109857
W -2.574878 0.160721 2.611301
W 2.549758 -0.114120 2.538677
W 2.653464 0.133818 -2.555435
As -0.107457 -0.055144 -0.053441
Ta 0.031236 2.523099 -2.597791
Ta -0.151147 2.595522 2.590846
Ta -2.593463 2.555423 0.039182
Ta -2.626315 -0.190229 -2.756629
O 0.931200 -1.012279 0.944509
O -1.088246 -1.037462 -1.016939
O 0.928713 0.943532 -0.995994
O -0.994555 0.972751 1.001927
O -2.998541 -1.153586 1.201714
O 3.062541 -1.164168 -1.105892
O -3.038614 1.126657 -1.096371
O 3.033215 1.134349 1.160228
O 1.385852 -1.228137 -3.087527
O 1.184675 1.103176 3.020805
O -1.214847 1.188295 -3.179623
O -1.136680 -1.148289 3.054570
O -1.170731 3.168008 -1.209845
O -1.162356 -2.991301 1.203884
O 1.237912 3.066453 1.183043
O 1.207425 -3.085428 -1.160299
O 3.378885 -1.526862 1.536755
O -3.539171 -1.656010 -1.487490
O 3.480778 1.472009 -1.431354
O -3.481488 1.479563 1.654426
O 1.506989 -1.529845 3.432212
O 1.651490 1.434800 -3.447629
O -1.546895 1.461084 3.549301
O -1.973706 -1.494969 -3.852991
O -1.585624 -3.685150 -1.265654
O -1.542310 3.472051 1.589637
O 1.507308 -3.437618 1.541247
O 1.626007 3.399868 -1.504636
O -0.225336 -3.760176 3.770649
O 3.971704 -0.155805 -3.677749
O -0.106005 3.787200 -3.873479
O 0.229322 3.792711 3.878775
O 3.757202 -3.798767 -0.190232
O 3.816412 3.748927 0.242019
O -3.911132 3.772275 -0.215783
O -3.855892 -3.704479 0.348148
O -4.087795 0.370603 -3.690702
O -3.762824 -0.281705 3.825697
O 3.777139 0.185300 3.759533
H 1.170048 -1.926408 -2.395514
H -0.630374 -3.397872 -1.256760

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,+3 11
3,-1 80

CP type: (3,-3) Atom

CP # x y z rho
1 0.079440 -2.539119 2.545963 0.4361414E+07
2 2.482464 -2.604133 0.038308 0.4361415E+07
3 2.541390 2.589882 -0.087241 0.4361415E+07
4 -2.649286 -2.514114 -0.109857 0.4361415E+07
5 -2.574878 0.160721 2.611301 0.4361415E+07
6 2.549758 -0.114120 2.538677 0.4361415E+07
7 2.653464 0.133818 -2.555435 0.4361415E+07
8 -0.107457 -0.055144 -0.053441 0.4276090E+05
9 0.031236 2.523099 -2.597791 0.3882647E+07
10 -0.151147 2.595522 2.590846 0.3882646E+07
11 -2.593463 2.555423 0.039182 0.3882647E+07
12 -2.626315 -0.190229 -2.756629 0.3882646E+07
13 0.931200 -1.012279 0.944509 0.3190080E+03
14 -1.088246 -1.037462 -1.016939 0.3191111E+03
15 0.928713 0.943532 -0.995994 0.3190190E+03
16 -0.994555 0.972751 1.001927 0.3189931E+03
17 -2.998541 -1.153586 1.201714 0.3188473E+03
18 3.062541 -1.164168 -1.105892 0.3188485E+03
19 -3.038614 1.126657 -1.096371 0.3188952E+03
20 3.033215 1.134349 1.160228 0.3188569E+03
21 1.385852 -1.228137 -3.087527 0.3187151E+03
22 1.184675 1.103176 3.020805 0.3188759E+03
23 -1.214847 1.188295 -3.179623 0.3187979E+03
24 -1.136680 -1.148289 3.054570 0.3188676E+03
25 -1.170731 3.168008 -1.209845 0.3188010E+03
26 -1.162356 -2.991301 1.203884 0.3188912E+03
27 1.237912 3.066453 1.183043 0.3188545E+03
28 1.207425 -3.085428 -1.160299 0.3191184E+03
29 3.378885 -1.526862 1.536755 0.3189469E+03
30 -3.539171 -1.656010 -1.487490 0.3189535E+03
31 3.480778 1.472009 -1.431354 0.3189189E+03
32 -3.481488 1.479563 1.654426 0.3189555E+03
33 1.506989 -1.529845 3.432212 0.3189206E+03
34 1.651490 1.434800 -3.447629 0.3189475E+03
35 -1.546895 1.461084 3.549301 0.3189020E+03
36 -1.973706 -1.494969 -3.852991 0.3190553E+03
37 -1.585624 -3.685150 -1.265654 0.3186951E+03
38 -1.542310 3.472051 1.589637 0.3188818E+03
39 1.507308 -3.437618 1.541247 0.3189142E+03
40 1.626007 3.399868 -1.504636 0.3189457E+03
41 -0.225336 -3.760176 3.770649 0.3192328E+03
42 3.971704 -0.155805 -3.677749 0.3192257E+03
43 -0.106005 3.787200 -3.873479 0.3190867E+03
44 0.229322 3.792711 3.878775 0.3190955E+03
45 3.757202 -3.798767 -0.190232 0.3192058E+03
46 3.816412 3.748927 0.242019 0.3192330E+03
47 -3.911132 3.772275 -0.215783 0.3190559E+03
48 -3.855892 -3.704479 0.348148 0.3192354E+03
49 -4.087795 0.370603 -3.690702 0.3190252E+03
50 -3.762824 -0.281705 3.825697 0.3192313E+03
51 3.777139 0.185300 3.759533 0.3192217E+03
52 1.170048 -1.926408 -2.395514 0.4310945E+00
53 -0.630374 -3.397872 -1.256760 0.4405947E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.228636 1.457232 1.043084 0.2402044E-01 0.9068057E-01 0.9011774E-02 0.1519616E+01 -0.2021059E+01 0.2085508E-01 -0.1904002E-01 0.1815061E-02
55 -0.665744 0.518522 -1.744984 0.7380480E-02 0.2668089E-01 0.5908052E-03 0.7225820E+00 -0.1491532E+01 0.5250113E-02 -0.3830002E-02 0.1420111E-02
56 -1.692757 -0.540066 0.581394 0.9481929E-02 0.3618563E-01 0.1145442E-02 0.8089187E+00 -0.1565064E+01 0.7250573E-02 -0.5454738E-02 0.1795834E-02
57 -1.697208 0.516096 -0.533613 0.9852065E-02 0.3554957E-01 0.1168372E-02 0.8776559E+00 -0.1655925E+01 0.7224941E-02 -0.5562488E-02 0.1662452E-02
59 -0.296880 -0.533075 -3.128613 0.2769635E-02 0.9793687E-02 0.8047050E-04 0.3843301E+00 -0.1417748E+01 0.1789115E-02 -0.1129808E-02 0.6593069E-03
61 0.409620 -1.767216 -0.668019 0.7338207E-02 0.2795542E-01 0.7408110E-03 0.6830678E+00 -0.1710141E+01 0.5454880E-02 -0.3920905E-02 0.1533975E-02
64 -0.561094 -0.545252 1.676416 0.8596204E-02 0.3367756E-01 0.8819609E-03 0.7381031E+00 -0.1415609E+01 0.6648657E-02 -0.4877923E-02 0.1770734E-02
67 -2.934405 -0.303761 -0.251660 0.5663666E-02 0.2271572E-01 0.4622752E-03 0.5459036E+00 -0.1537151E+01 0.4302645E-02 -0.2926360E-02 0.1376285E-02
68 -2.946084 0.206688 0.289501 0.5887656E-02 0.2361530E-01 0.5818180E-03 0.5601749E+00 -0.2114411E+01 0.4487080E-02 -0.3070334E-02 0.1416746E-02
73 -1.758582 -1.736339 1.803091 0.1247770E-01 0.6228738E-01 0.2590488E-02 0.7426265E+00 -0.1258935E+01 0.1230857E-01 -0.9045303E-02 0.3263271E-02
77 -2.288225 -1.030904 -1.561752 0.2373132E-01 0.9303304E-01 0.8776484E-02 0.1451595E+01 -0.1803711E+01 0.2113244E-01 -0.1900662E-01 0.2125822E-02
79 0.068249 -2.983928 0.075189 0.5089782E-02 0.2018961E-01 0.4718392E-03 0.5140245E+00 -0.3167690E+01 0.3797350E-02 -0.2547297E-02 0.1250053E-02
82 -0.208347 0.212783 2.990745 0.5694092E-02 0.2310350E-01 0.5389523E-03 0.5415555E+00 -0.1923882E+01 0.4371909E-02 -0.2967943E-02 0.1403965E-02
86 -0.389350 -1.146975 -2.795551 0.3021240E-02 0.1099841E-01 0.9136880E-04 0.3956023E+00 -0.1354403E+01 0.2014360E-02 -0.1279117E-02 0.7352426E-03
87 -1.782628 1.775750 -1.814416 0.1050083E-01 0.4451062E-01 0.1366523E-02 0.7795714E+00 -0.1297631E+01 0.8864236E-02 -0.6600818E-02 0.2263418E-02
90 -0.618090 -1.667385 0.527501 0.9355106E-02 0.3579025E-01 0.1073152E-02 0.7997046E+00 -0.1504570E+01 0.7157610E-02 -0.5367657E-02 0.1789953E-02
91 -0.617787 1.705318 -0.563791 0.7525462E-02 0.2703170E-01 0.5644416E-03 0.7367075E+00 -0.1407328E+01 0.5335052E-02 -0.3912179E-02 0.1422873E-02
93 -1.450671 2.194591 1.059047 0.2491518E-01 0.9115384E-01 0.1059627E-01 0.1606737E+01 -0.2805589E+01 0.2129482E-01 -0.1980117E-01 0.1493643E-02
101 -1.092882 1.381166 2.240635 0.2467369E-01 0.9281409E-01 0.1061032E-01 0.1552587E+01 -0.2586824E+01 0.2147326E-01 -0.1974301E-01 0.1730259E-02
104 2.135099 -1.336602 1.131944 0.2745759E-01 0.1105619E+00 0.1754920E-01 0.1557560E+01 -0.6186511E+01 0.2560228E-01 -0.2356407E-01 0.2038208E-02
108 -0.095190 3.036150 0.123058 0.4573624E-02 0.1741596E-01 0.3553850E-03 0.4986165E+00 -0.3466493E+01 0.3264488E-02 -0.2174987E-02 0.1089501E-02
110 3.014072 0.153016 -0.141606 0.5766450E-02 0.2387348E-01 0.6354075E-03 0.5352355E+00 -0.2532295E+01 0.4511328E-02 -0.3054285E-02 0.1457043E-02
113 2.170429 1.260029 -1.139376 0.2470707E-01 0.9695627E-01 0.1318519E-01 0.1489611E+01 -0.5083112E+01 0.2217717E-01 -0.2011528E-01 0.2061894E-02
119 0.519470 1.700103 0.544973 0.7122321E-02 0.2735162E-01 0.5698417E-03 0.6642517E+00 -0.1396362E+01 0.5315618E-02 -0.3793331E-02 0.1522287E-02
121 0.483404 -0.791784 -1.748598 0.5749503E-02 0.2253301E-01 0.4845310E-03 0.5643013E+00 -0.1729128E+01 0.4285311E-02 -0.2937369E-02 0.1347942E-02
125 0.326809 -1.567605 -1.674202 0.5989279E-02 0.2367628E-01 0.6003555E-03 0.5748977E+00 -0.2136914E+01 0.4513191E-02 -0.3107310E-02 0.1405880E-02
126 0.498098 0.484763 1.677839 0.8005140E-02 0.3148068E-01 0.7580168E-03 0.7012140E+00 -0.1400829E+01 0.6166559E-02 -0.4462948E-02 0.1703611E-02
132 0.151048 -0.156303 2.970085 0.5862569E-02 0.2387780E-01 0.6960827E-03 0.5500880E+00 -0.5032194E+01 0.4526921E-02 -0.3084391E-02 0.1442530E-02
135 -0.204179 -2.333295 -1.098703 0.7785461E-02 0.3042554E-01 0.9539896E-03 0.6926525E+00 -0.1889691E+01 0.5949021E-02 -0.4291656E-02 0.1657365E-02
136 1.297145 -1.151259 2.159880 0.2681965E-01 0.1048509E+00 0.1518396E-01 0.1579294E+01 -0.4228840E+01 0.2437474E-01 -0.2253677E-01 0.1837975E-02
137 1.993069 -2.038510 2.022151 0.1243614E-01 0.5898653E-01 0.1937096E-02 0.7798353E+00 -0.1102945E+01 0.1174775E-01 -0.8748860E-02 0.2998887E-02
144 1.026630 2.165152 -1.450039 0.2474402E-01 0.9339758E-01 0.1066609E-01 0.1550224E+01 -0.2503464E+01 0.2159906E-01 -0.1984873E-01 0.1750332E-02
146 1.659852 0.499538 0.507617 0.7510146E-02 0.2950049E-01 0.6572094E-03 0.6727667E+00 -0.1387050E+01 0.5743705E-02 -0.4112287E-02 0.1631418E-02
147 1.033905 1.397023 -2.220353 0.2471438E-01 0.9343640E-01 0.1052487E-01 0.1546488E+01 -0.2408032E+01 0.2159349E-01 -0.1982789E-01 0.1765604E-02
148 1.662327 -0.539998 -0.548287 0.8003275E-02 0.3153515E-01 0.7590624E-03 0.6997312E+00 -0.1397316E+01 0.6175280E-02 -0.4466773E-02 0.1708507E-02
150 1.260732 -2.207868 1.148014 0.2864700E-01 0.1152114E+00 0.1910913E-01 0.1604166E+01 -0.6147554E+01 0.2690267E-01 -0.2500248E-01 0.1900191E-02
151 1.774084 1.767343 1.775228 0.1179934E-01 0.5750158E-01 0.2209989E-02 0.7328740E+00 -0.1260923E+01 0.1133949E-01 -0.8303582E-02 0.3035906E-02
153 1.900103 -1.805239 -1.719508 0.1494784E-01 0.7010597E-01 0.3856071E-02 0.8915707E+00 -0.1428682E+01 0.1428868E-01 -0.1105087E-01 0.3237813E-02
162 2.062023 1.992688 -2.025735 0.1166829E-01 0.5291539E-01 0.1646121E-02 0.7817052E+00 -0.1141605E+01 0.1054274E-01 -0.7856636E-02 0.2686106E-02
170 2.992244 -0.185265 0.195746 0.5786132E-02 0.2391419E-01 0.6520528E-03 0.5373675E+00 -0.2826623E+01 0.4521144E-02 -0.3063741E-02 0.1457403E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -0.016517 2.381431 0.022031 0.3859986E-02 0.1511256E-01 0.1013406E-03 0.4330964E+00 -0.2240543E+00 0.2791477E-02 -0.1804813E-02 0.9866638E-03
78 -2.344699 -0.015588 0.051240 0.5080332E-02 0.2046407E-01 0.2009056E-03 0.5055623E+00 -0.4150639E+00 0.3841755E-02 -0.2567494E-02 0.1274261E-02
85 -1.120099 1.140444 -1.223521 0.5018482E-02 0.1736149E-01 0.1132964E-03 0.5838664E+00 -0.4650950E+00 0.3315948E-02 -0.2291523E-02 0.1024424E-02
97 -1.141665 -1.102588 1.172908 0.5444456E-02 0.2134118E-01 0.1647779E-03 0.5440668E+00 -0.1818020E+00 0.4040656E-02 -0.2746017E-02 0.1294639E-02
103 -0.068731 -2.385356 -0.104187 0.4277947E-02 0.1720274E-01 0.1323062E-03 0.4515868E+00 -0.3586860E+00 0.3190812E-02 -0.2080939E-02 0.1109873E-02
112 1.005441 -1.142403 -1.214392 0.4425934E-02 0.1730314E-01 0.1352660E-03 0.4751489E+00 -0.4616328E+00 0.3226423E-02 -0.2127060E-02 0.1099363E-02
117 1.903480 -1.948737 1.929452 0.1238673E-01 0.5823164E-01 0.1504563E-02 0.7847210E+00 -0.8502144E+00 0.1160926E-01 -0.8660602E-02 0.2948653E-02
120 -0.000246 -0.008886 2.290801 0.4696291E-02 0.1917395E-01 0.1576690E-03 0.4733255E+00 -0.2982635E+00 0.3573805E-02 -0.2354122E-02 0.1219682E-02
134 1.072759 1.112189 1.073691 0.4399088E-02 0.1706106E-01 0.1058889E-03 0.4770293E+00 -0.1547979E+00 0.3182619E-02 -0.2099973E-02 0.1082645E-02
155 2.259417 0.002842 -0.000177 0.4434126E-02 0.1822481E-01 0.1367808E-03 0.4525122E+00 -0.2975076E+00 0.3381091E-02 -0.2205980E-02 0.1175111E-02
167 1.945953 1.893476 -1.925485 0.1159576E-01 0.5197846E-01 0.1213154E-02 0.7875684E+00 -0.7775330E+00 0.1036877E-01 -0.7742922E-02 0.2625847E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.750717 0.552946 1.769843 0.4690412E-01 0.1859505E+00 0.8532462E-01 0.2260654E+01 0.1930539E-01 0.4850716E-01 -0.5052669E-01 -0.2019528E-02
62 -2.953463 0.010994 0.086974 0.5974508E-02 0.2298821E-01 0.7715066E-03 0.5896735E+00 0.1268137E+01 0.4396183E-02 -0.3045313E-02 0.1350870E-02
63 -3.410476 0.110106 -3.257367 0.1952101E+00 0.7328557E+00 0.2039571E+01 0.6176826E+01 0.2375294E-01 0.3107560E+00 -0.4382981E+00 -0.1275421E+00
65 -3.093932 -0.955000 -2.083960 0.8346463E-01 0.3515116E+00 0.3684825E+00 0.3124959E+01 0.7074136E-02 0.1043544E+00 -0.1208309E+00 -0.1647651E-01
66 -2.015604 0.853898 3.097087 0.1581694E+00 0.6124498E+00 0.1321027E+01 0.5204910E+01 0.3515148E-01 0.2348977E+00 -0.3166830E+00 -0.8178527E-01
69 -3.046358 0.866291 2.088386 0.1750801E+00 0.6821905E+00 0.1653167E+01 0.5534801E+01 0.5524076E-01 0.2710230E+00 -0.3714983E+00 -0.1004753E+00
70 -1.818772 -0.595707 -1.849305 0.3714901E-01 0.1568071E+00 0.5899313E-01 0.1817577E+01 0.2005169E-01 0.3800990E-01 -0.3681802E-01 0.1191884E-02
71 -2.822514 1.788384 -0.567319 0.1653985E+00 0.6817897E+00 0.1554910E+01 0.5037115E+01 0.1249841E-01 0.2567255E+00 -0.3430036E+00 -0.8627808E-01
72 -3.111004 -2.046001 -0.850599 0.1807461E+00 0.7060909E+00 0.1776725E+01 0.5638980E+01 0.7440948E-01 0.2835832E+00 -0.3906436E+00 -0.1070605E+00
74 -2.817649 -1.788555 0.591406 0.1465248E+00 0.6118063E+00 0.1204212E+01 0.4586884E+01 0.1652375E-01 0.2188962E+00 -0.2848409E+00 -0.6594466E-01
75 -3.047383 1.986360 0.887793 0.8621149E-01 0.3598797E+00 0.3894358E+00 0.3221547E+01 0.2998577E-02 0.1082870E+00 -0.1266041E+00 -0.1831708E-01
76 -3.300970 3.207954 -0.096973 0.2009074E+00 0.7583570E+00 0.2168866E+01 0.6262282E+01 0.7805557E-02 0.3242697E+00 -0.4589502E+00 -0.1346805E+00
80 -2.275230 -0.891145 -3.342497 0.1935240E+00 0.7669048E+00 0.2081583E+01 0.5817859E+01 0.1647981E-01 0.3137234E+00 -0.4357207E+00 -0.1219972E+00
81 -2.782582 -0.538476 1.861437 0.1285568E+00 0.5412923E+00 0.9137747E+00 0.4168755E+01 0.7993809E-02 0.1842369E+00 -0.2331506E+00 -0.4891377E-01
83 -1.810118 -0.535015 2.828712 0.1224246E+00 0.5114470E+00 0.8110104E+00 0.4066868E+01 0.6429599E-02 0.1719073E+00 -0.2159529E+00 -0.4404556E-01
84 -1.878645 0.538326 -2.970939 0.1135768E+00 0.4804667E+00 0.7236336E+00 0.3820318E+01 0.1898289E-01 0.1565584E+00 -0.1930002E+00 -0.3644176E-01
88 -2.062740 -3.120275 -0.713773 0.1409279E+00 0.5154711E+00 0.9961549E+00 0.5101963E+01 0.1157564E+00 0.1954916E+00 -0.2621155E+00 -0.6662385E-01
89 -1.860181 -2.750554 0.583737 0.1092464E+00 0.4524267E+00 0.6277816E+00 0.3802568E+01 0.1520024E-01 0.1470871E+00 -0.1810675E+00 -0.3398040E-01
92 -1.756299 1.729304 0.507656 0.4060828E-01 0.1719058E+00 0.7052513E-01 0.1923153E+01 0.4235395E-01 0.4242600E-01 -0.4187557E-01 0.5504360E-03
94 -1.836570 2.871003 -0.622614 0.1228510E+00 0.5153695E+00 0.8462928E+00 0.4059371E+01 0.2094396E-01 0.1730648E+00 -0.2172871E+00 -0.4422237E-01
95 2.997958 -0.028666 0.040155 0.5823460E-02 0.2335569E-01 0.7732941E-03 0.5561462E+00 0.2691075E+01 0.4433831E-02 -0.3028739E-02 0.1405092E-02
96 -1.827716 -1.735551 -0.544305 0.5455538E-01 0.2153345E+00 0.1227414E+00 0.2511283E+01 0.2407204E-01 0.5842098E-01 -0.6300835E-01 -0.4587370E-02
98 0.090934 -2.037940 -1.055140 0.8278247E-02 0.3160531E-01 0.1642725E-02 0.7386132E+00 0.5962468E+00 0.6240223E-02 -0.4579118E-02 0.1661105E-02
99 0.003084 -3.296583 -1.217576 0.2927626E-01 0.9282139E-01 0.3501223E-01 0.2064546E+01 0.6448257E-02 0.2345498E-01 -0.2370462E-01 -0.2496341E-03
100 -0.844268 -3.460649 -1.257541 0.3185391E+00 -0.1642470E+01 0.5643410E+01 -0.6233333E+01 0.4187920E-02 0.1528409E+00 -0.7162992E+00 -0.5634583E+00
102 -0.888236 1.988491 3.084307 0.1103128E+00 0.4549482E+00 0.6589313E+00 0.3843211E+01 0.1193121E-01 0.1486773E+00 -0.1836175E+00 -0.3494023E-01
105 -0.278688 -1.309717 -3.426471 0.3676205E-02 0.1247732E-01 0.2760352E-03 0.4836058E+00 0.1839064E+00 0.2330974E-02 -0.1542618E-02 0.7883555E-03
106 1.707330 -0.555000 1.708400 0.4195721E-01 0.1653433E+00 0.6476097E-01 0.2111402E+01 0.3438135E-01 0.4210331E-01 -0.4287079E-01 -0.7674837E-03
107 -0.609778 2.855070 -1.857107 0.1381463E+00 0.5744697E+00 0.1075329E+01 0.4428378E+01 0.1309737E-01 0.2017437E+00 -0.2598699E+00 -0.5812623E-01
109 -0.891891 3.051755 2.050105 0.1493415E+00 0.5961627E+00 0.1217309E+01 0.4859027E+01 0.2901239E-01 0.2200592E+00 -0.2910778E+00 -0.7101854E-01
111 -0.586237 -0.529148 -0.516154 0.1898424E+00 0.5051311E+00 0.1360408E+01 0.8554559E+01 0.2255820E-01 0.2642374E+00 -0.4021921E+00 -0.1379547E+00
114 1.701078 1.733863 -0.532057 0.3886657E-01 0.1502323E+00 0.5263416E-01 0.2045551E+01 0.4173823E-01 0.3784320E-01 -0.3812834E-01 -0.2851323E-03
115 0.076933 -0.080244 2.972876 0.5867147E-02 0.2342102E-01 0.7536419E-03 0.5615465E+00 0.4381479E+01 0.4451503E-02 -0.3047751E-02 0.1403752E-02
116 -0.535060 0.437948 0.455828 0.1771996E+00 0.4611480E+00 0.1161056E+01 0.8353675E+01 0.2696332E-02 0.2373697E+00 -0.3594524E+00 -0.1220827E+00
118 0.838343 -1.992147 2.999434 0.1370340E+00 0.5434179E+00 0.9853356E+00 0.4618771E+01 0.4540804E-01 0.1951498E+00 -0.2544450E+00 -0.5929528E-01
122 -0.557699 1.744762 1.755991 0.4256455E-01 0.1820870E+00 0.7956148E-01 0.1963726E+01 0.3628359E-01 0.4524655E-01 -0.4497134E-01 0.2752087E-03
123 -0.634959 1.809308 -2.897285 0.1479987E+00 0.6283270E+00 0.1267659E+01 0.4541407E+01 0.1439844E-01 0.2236165E+00 -0.2901513E+00 -0.6653477E-01
124 -0.568790 -1.793682 2.801318 0.1496772E+00 0.6187131E+00 0.1246030E+01 0.4699481E+01 0.1506309E-01 0.2242701E+00 -0.2938620E+00 -0.6959184E-01
127 0.256768 -1.220333 -1.891487 0.6251481E-02 0.2494678E-01 0.9289107E-03 0.5860078E+00 0.6352207E+00 0.4766923E-02 -0.3297150E-02 0.1469773E-02
128 -0.041310 3.202109 -3.283009 0.2065581E+00 0.7777101E+00 0.2298833E+01 0.6395373E+01 0.2333900E-02 0.3368578E+00 -0.4792880E+00 -0.1424303E+00
129 0.052197 3.238578 3.282561 0.2075121E+00 0.7838951E+00 0.2326456E+01 0.6393826E+01 0.6440920E-02 0.3394862E+00 -0.4829986E+00 -0.1435124E+00
130 0.583902 2.833529 1.844712 0.1086110E+00 0.4719750E+00 0.6772729E+00 0.3609804E+01 0.1531780E-01 0.1496516E+00 -0.1813094E+00 -0.3165780E-01
131 0.390388 -0.516404 0.426557 0.1736654E+00 0.4441168E+00 0.1099589E+01 0.8387612E+01 0.3310166E-02 0.2292311E+00 -0.3474330E+00 -0.1182019E+00
133 0.391249 0.425022 -0.507557 0.1773120E+00 0.4557768E+00 0.1152635E+01 0.8461058E+01 0.3306221E-02 0.2366442E+00 -0.3593442E+00 -0.1227000E+00
138 -0.083937 -3.198143 3.206736 0.2319696E+00 0.8602672E+00 0.2913069E+01 0.7015062E+01 0.2418277E-02 0.3948290E+00 -0.5745912E+00 -0.1797622E+00
139 0.837913 -2.999044 2.001611 0.1361941E+00 0.5343541E+00 0.9626946E+00 0.4649234E+01 0.4810979E-01 0.1925731E+00 -0.2515576E+00 -0.5898455E-01
140 0.462303 1.694988 -1.759123 0.4330295E-01 0.1810013E+00 0.8130653E-01 0.2032952E+01 0.1067234E-01 0.4549885E-01 -0.4574737E-01 -0.2485169E-03
141 0.555613 1.804316 2.808244 0.1051806E+00 0.4582161E+00 0.6271521E+00 0.3524537E+01 0.1853859E-01 0.1436610E+00 -0.1727680E+00 -0.2910698E-01
142 0.881957 1.944834 -3.032269 0.8776162E-01 0.3658320E+00 0.4026120E+00 0.3264669E+01 0.5147417E-02 0.1107354E+00 -0.1300127E+00 -0.1927735E-01
143 0.494686 -1.741620 1.710109 0.5010665E-01 0.1990761E+00 0.1003328E+00 0.2357326E+01 0.1220126E-01 0.5273299E-01 -0.5569695E-01 -0.2963959E-02
145 1.841650 2.829670 0.592653 0.1633961E+00 0.6778982E+00 0.1512621E+01 0.4964225E+01 0.1462742E-01 0.2532013E+00 -0.3369281E+00 -0.8372679E-01
149 1.204918 -2.303251 -1.980780 0.4632007E-01 0.1250685E+00 0.8804856E-01 0.3291653E+01 0.9847609E-02 0.3799816E-01 -0.4472920E-01 -0.6731043E-02
152 1.219726 -1.769417 -2.549422 0.3081663E+00 -0.1536393E+01 0.5237514E+01 -0.6305983E+01 0.5143145E-02 0.1476207E+00 -0.6793396E+00 -0.5317189E+00
154 1.673606 -1.774057 0.482667 0.4659272E-01 0.1837221E+00 0.8390118E-01 0.2262812E+01 0.9551858E-02 0.4794239E-01 -0.4995424E-01 -0.2011850E-02
156 1.815643 0.534594 2.782705 0.1601461E+00 0.6619608E+00 0.1438480E+01 0.4916335E+01 0.1040897E-01 0.2459277E+00 -0.3263651E+00 -0.8043747E-01
157 1.756227 0.527518 -1.743924 0.4018101E-01 0.1567231E+00 0.5764894E-01 0.2072597E+01 0.3492296E-01 0.3965485E-01 -0.4012892E-01 -0.4740691E-03
158 2.106546 0.828957 -3.019231 0.1730916E+00 0.6744437E+00 0.1618921E+01 0.5492804E+01 0.4603251E-01 0.2667651E+00 -0.3649192E+00 -0.9815415E-01
159 1.792938 -2.856214 -0.602637 0.1991643E+00 0.7757091E+00 0.2174398E+01 0.6033927E+01 0.6739907E-02 0.3243087E+00 -0.4546901E+00 -0.1303814E+00
160 2.776348 -1.833607 -0.571363 0.1451150E+00 0.5955567E+00 0.1159910E+01 0.4636716E+01 0.1350768E-01 0.2143189E+00 -0.2797487E+00 -0.6542974E-01
161 1.957253 -3.028224 0.837612 0.1320825E+00 0.5123744E+00 0.8975925E+00 0.4607171E+01 0.3322034E-01 0.1837539E+00 -0.2394142E+00 -0.5566031E-01
163 2.042693 3.008122 -0.846422 0.1720761E+00 0.6687049E+00 0.1591875E+01 0.5485877E+01 0.4237642E-01 0.2643022E+00 -0.3614281E+00 -0.9712596E-01
164 1.986044 -0.864728 2.996655 0.1332303E+00 0.5190298E+00 0.9158859E+00 0.4614160E+01 0.2925070E-01 0.1862919E+00 -0.2428263E+00 -0.5653445E-01
165 1.980960 -0.599474 -2.809974 0.1481837E+00 0.5617732E+00 0.1142298E+01 0.5090021E+01 0.1121532E+00 0.2127721E+00 -0.2851009E+00 -0.7232878E-01
166 3.230027 3.215774 0.089776 0.2332989E+00 0.8495514E+00 0.2908199E+01 0.7171523E+01 0.2497899E-02 0.3954493E+00 -0.5785107E+00 -0.1830614E+00
168 2.786645 1.813629 0.574784 0.1272926E+00 0.5317163E+00 0.8843036E+00 0.4174506E+01 0.7426782E-02 0.1811049E+00 -0.2292808E+00 -0.4817584E-01
169 2.940616 -2.025066 0.829557 0.1097678E+00 0.4349003E+00 0.6021809E+00 0.3987326E+01 0.1263559E-01 0.1447371E+00 -0.1807491E+00 -0.3601203E-01
171 2.852266 -0.556632 -1.784720 0.1246861E+00 0.5144402E+00 0.8335176E+00 0.4168455E+01 0.1457340E-01 0.1750909E+00 -0.2215717E+00 -0.4648085E-01
172 3.212205 0.046704 3.197759 0.2316303E+00 0.8477240E+00 0.2874870E+01 0.7101515E+01 0.5550137E-02 0.3921259E+00 -0.5723207E+00 -0.1801949E+00
173 3.365068 -0.022190 -3.161570 0.2326044E+00 0.8489813E+00 0.2893490E+01 0.7140766E+01 0.2822443E-02 0.3940959E+00 -0.5759465E+00 -0.1818506E+00
174 3.077564 0.844750 -1.946215 0.1458297E+00 0.5831350E+00 0.1142484E+01 0.4774419E+01 0.4000563E-01 0.2131946E+00 -0.2806055E+00 -0.6741086E-01
175 2.791044 0.551951 1.800984 0.1471666E+00 0.6096483E+00 0.1206895E+01 0.4636775E+01 0.1675804E-01 0.2193915E+00 -0.2863709E+00 -0.6697940E-01
176 3.170079 -3.249010 -0.084252 0.2285604E+00 0.8444806E+00 0.2815040E+01 0.6972019E+01 0.9756546E-02 0.3860691E+00 -0.5610180E+00 -0.1749489E+00
177 3.023026 1.984991 -0.798349 0.1286111E+00 0.5091972E+00 0.8610837E+00 0.4434638E+01 0.2067812E-01 0.1789539E+00 -0.2306085E+00 -0.5165462E-01
178 -3.299952 -3.156929 0.136054 0.2318774E+00 0.8723535E+00 0.2947045E+01 0.6913287E+01 0.4574145E-02 0.3966769E+00 -0.5752653E+00 -0.1785885E+00
179 -2.838664 0.502040 -1.878679 0.8105647E-01 0.3526447E+00 0.3502373E+00 0.2966574E+01 0.1211839E-01 0.1023636E+00 -0.1165660E+00 -0.1420239E-01
180 -2.032752 3.028161 0.856911 0.9925332E-01 0.4097412E+00 0.5152252E+00 0.3578315E+01 0.1874719E-01 0.1293812E+00 -0.1563270E+00 -0.2694586E-01
181 -0.586246 -2.762628 1.825554 0.1623582E+00 0.6768090E+00 0.1496890E+01 0.4919688E+01 0.2309615E-01 0.2515385E+00 -0.3338748E+00 -0.8233629E-01
182 0.869659 2.971974 -2.016544 0.8907228E-01 0.3738595E+00 0.4190638E+00 0.3274480E+01 0.4827469E-02 0.1133181E+00 -0.1331712E+00 -0.1985319E-01
183 -3.215987 -0.077374 3.266742 0.2323518E+00 0.8585354E+00 0.2915694E+01 0.7048529E+01 0.2113203E-02 0.3952314E+00 -0.5758289E+00 -0.1805975E+00
184 2.974822 -0.867391 1.994381 0.1521658E+00 0.6015439E+00 0.1234388E+01 0.4968296E+01 0.4465330E-01 0.2247843E+00 -0.2991827E+00 -0.7439834E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 143 1 13 2.370947 2.372508 28
2 124 1 24 1.916256 1.916678 27
3 181 1 26 1.883535 1.884037 24
4 118 1 33 1.960093 1.960666 28
5 139 1 39 1.963559 1.964121 26
6 138 1 41 1.756053 1.756063 23
7 131 2 13 1.729399 1.729412 23
8 111 2 14 1.689741 1.689790 24
9 133 2 15 1.720293 1.720318 23
10 116 2 16 1.719683 1.719699 22
11 140 3 15 2.422034 2.424020 31
12 123 3 23 1.916494 1.916721 26
13 107 3 25 1.946028 1.946250 27
14 142 3 34 2.128812 2.129154 26
15 182 3 40 2.122971 2.123265 25
16 128 3 43 1.801157 1.801165 26
17 122 4 16 2.422681 2.424938 29
18 141 4 22 2.048507 2.048739 28
19 130 4 27 2.033020 2.033199 27
20 102 4 35 2.038063 2.038347 25
21 109 4 38 1.925112 1.925385 26
22 129 4 44 1.799105 1.799116 29
23 154 5 13 2.400337 2.401993 28
24 160 5 18 1.928517 1.928931 25
25 159 5 28 1.814946 1.815093 25
26 169 5 29 2.051689 2.052138 24
27 161 5 39 1.975968 1.976503 25
28 176 5 45 1.761914 1.761933 22
29 114 6 15 2.477303 2.479036 33
30 168 6 20 1.979052 1.979452 24
31 145 6 27 1.881435 1.881757 25
32 177 6 31 1.984623 1.985183 24
33 163 6 40 1.871634 1.872030 24
34 166 6 46 1.754274 1.754285 24
35 92 7 16 2.447087 2.448736 31
36 71 7 19 1.878566 1.878710 25
37 94 7 25 1.989849 1.990000 26
38 75 7 32 2.134262 2.134554 28
39 180 7 38 2.085436 2.085720 25
40 76 7 47 1.811626 1.811647 25
41 96 8 14 2.332411 2.334825 30
42 74 8 17 1.921779 1.922274 27
43 89 8 26 2.040731 2.041101 26
44 72 8 30 1.850976 1.851363 23
45 88 8 37 1.959226 1.960314 27
46 178 8 48 1.755744 1.755761 21
47 70 9 14 2.471837 2.474118 31
48 179 9 19 2.158851 2.159049 25
49 84 9 23 2.017795 2.017961 26
50 65 9 30 2.143019 2.143331 30
51 80 9 36 1.824898 1.824949 26
52 63 9 49 1.822896 1.822931 24
53 60 10 16 2.397269 2.399113 30
54 81 10 17 1.973279 1.973725 28
55 83 10 24 1.994595 1.995078 28
56 69 10 32 1.864644 1.865038 24
57 66 10 35 1.904609 1.905062 29
58 183 10 50 1.755482 1.755492 21
59 106 11 13 2.442906 2.444487 33
60 175 11 20 1.921595 1.922021 25
61 156 11 22 1.891484 1.891810 26
62 184 11 29 1.920192 1.920746 24
63 164 11 33 1.972321 1.972819 26
64 172 11 51 1.756874 1.756884 23
65 157 12 15 2.462166 2.463782 29
66 171 12 18 1.988288 1.988788 24
67 165 12 21 1.935170 1.936449 26
68 174 12 31 1.933587 1.934154 25
69 158 12 34 1.868827 1.869215 24
70 173 12 42 1.755343 1.755351 21
71 127 14 21 3.231850 3.296173 35
72 98 14 28 3.079744 3.083018 35
73 62 17 19 3.237640 3.242659 35
74 95 18 20 3.227900 3.230319 35
75 105 21 36 3.455975 3.460187 37
76 152 21 52 1.006497 1.006578 19
77 115 22 24 3.234026 3.241891 35
78 149 28 52 1.694249 1.698022 23
79 99 28 53 1.866663 1.867744 26
80 100 37 53 0.997552 0.997652 20

Timing

Factor
Cpu 206664.33
System 632.54
Elapsed 208189.82


Report data Creative Commons License
This HTML file Creative Commons License