GENERAL INFO

Title: /AsTaW As01Ta05W06O39-3H-iso-17640
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114726
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta5W6
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 0.54
System 0.03
Elapsed 1.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.07
Elapsed 2.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.04
Elapsed 1.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.04
Elapsed 2.16

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -368.4126 eV
Kinetic Energy 421.1204 eV
Coulomb (Steric+OrbInt) Energy -0.6115 eV
XC Energy -431.3195 eV
Solvation -96.0645 eV
Total Bonding Energy -475.2876 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060883
Orthogonalized Fragments: 0.00041404203230
SCF: 0.00030856655110

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
-15.10144925 -4.02380533 -2.08340312 15.76658959

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.67455959 23.15914856 2.75676822 16.68780284 13.34840598 24.98675674

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.313400 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.554 41.780 232.311 323.644
Internal Energy (kcal.mol-1): 0.889 0.889 137.023 138.800
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.257 227.218
G (kJ.mol-1 // kcal.mol-1) -45678.8 // -10917.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.128756 -2.577005 2.590607
W 0.145998 2.527385 -2.564514
W -0.065621 2.572097 2.550879
W -2.573374 -2.497963 -0.082206
W -2.616081 -0.067874 -2.547835
W -2.561256 0.140758 2.614345
As -0.043026 -0.020561 -0.007897
Ta 2.520500 -2.645158 -0.006219
Ta 2.626778 2.559832 -0.113257
Ta -2.584983 2.564415 0.144681
Ta 2.616425 -0.158759 2.553024
Ta 2.692453 0.043374 -2.598966
O 0.947533 -1.010597 0.970844
O -1.126166 -0.916274 -0.953824
O 0.978997 0.943007 -0.979271
O -0.979809 0.997618 1.023802
O -3.068819 -1.138899 1.190472
O 3.217231 -1.226954 -1.208207
O -3.139355 1.100849 -1.163810
O 3.097235 1.240007 1.245833
O 1.360969 -1.298673 -3.178215
O 1.082683 1.181860 3.042912
O -1.214467 1.076313 -3.042318
O -1.202230 -1.137459 3.018040
O -1.183044 2.936373 -1.214588
O -1.203217 -2.967154 1.187081
O 1.106520 3.100757 1.196247
O 1.113778 -3.093918 -1.176696
O 3.428737 -1.598957 1.583445
O -3.493959 -1.554121 -1.486596
O 3.496607 1.588615 -1.552744
O -3.500264 1.470000 1.583226
O 1.404809 -1.545793 3.517384
O 1.449454 1.490904 -3.462860
O -1.570623 1.530850 3.468730
O -1.856039 -1.607221 -3.530328
O -1.475227 -3.468819 -1.402812
O -1.547298 3.450416 1.588812
O 1.422914 -3.497850 1.615070
O 1.442925 3.463050 -1.578219
O -0.322079 -3.765485 3.804543
O 3.942742 -0.119570 -3.886556
O -0.262897 3.698212 -3.808876
O 0.209599 3.764859 3.815932
O 3.731181 -3.976442 -0.223095
O 3.791056 3.895803 0.192998
O -3.825249 3.819385 -0.192415
O -3.793366 -3.721446 0.233379
O -3.851435 0.296737 -3.741552
O -3.761458 -0.224569 3.841461
O 3.789024 0.147962 3.886537
H -1.537903 -2.295268 -2.887200
H -0.455062 -3.294353 -1.267607
H 1.145600 -1.965299 -2.449301

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,+3 12
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.128756 -2.577005 2.590607 0.4361415E+07
2 0.145998 2.527385 -2.564514 0.4361415E+07
3 -0.065621 2.572097 2.550879 0.4361415E+07
4 -2.573374 -2.497963 -0.082206 0.4361414E+07
5 -2.616081 -0.067874 -2.547835 0.4361415E+07
6 -2.561256 0.140758 2.614345 0.4361414E+07
7 -0.043026 -0.020561 -0.007897 0.4276084E+05
8 2.520500 -2.645158 -0.006219 0.3882647E+07
9 2.626778 2.559832 -0.113257 0.3882647E+07
10 -2.584983 2.564415 0.144681 0.3882646E+07
11 2.616425 -0.158759 2.553024 0.3882647E+07
12 2.692453 0.043374 -2.598966 0.3882647E+07
13 0.947533 -1.010597 0.970844 0.3190184E+03
14 -1.126166 -0.916274 -0.953824 0.3190289E+03
15 0.978997 0.943007 -0.979271 0.3190253E+03
16 -0.979809 0.997618 1.023802 0.3189882E+03
17 -3.068819 -1.138899 1.190472 0.3188697E+03
18 3.217231 -1.226954 -1.208207 0.3187981E+03
19 -3.139355 1.100849 -1.163810 0.3188782E+03
20 3.097235 1.240007 1.245833 0.3187992E+03
21 1.360969 -1.298673 -3.178215 0.3186623E+03
22 1.082683 1.181860 3.042912 0.3188957E+03
23 -1.214467 1.076313 -3.042318 0.3188829E+03
24 -1.202230 -1.137459 3.018040 0.3188731E+03
25 -1.183044 2.936373 -1.214588 0.3188352E+03
26 -1.203217 -2.967154 1.187081 0.3188604E+03
27 1.106520 3.100757 1.196247 0.3188811E+03
28 1.113778 -3.093918 -1.176696 0.3189549E+03
29 3.428737 -1.598957 1.583445 0.3188808E+03
30 -3.493959 -1.554121 -1.486596 0.3189340E+03
31 3.496607 1.588615 -1.552744 0.3188606E+03
32 -3.500264 1.470000 1.583226 0.3189049E+03
33 1.404809 -1.545793 3.517384 0.3189189E+03
34 1.449454 1.490904 -3.462860 0.3189193E+03
35 -1.570623 1.530850 3.468730 0.3189324E+03
36 -1.856039 -1.607221 -3.530328 0.3187023E+03
37 -1.475227 -3.468819 -1.402812 0.3187293E+03
38 -1.547298 3.450416 1.588812 0.3188930E+03
39 1.422914 -3.497850 1.615070 0.3189479E+03
40 1.442925 3.463050 -1.578219 0.3189224E+03
41 -0.322079 -3.765485 3.804543 0.3192201E+03
42 3.942742 -0.119570 -3.886556 0.3190753E+03
43 -0.262897 3.698212 -3.808876 0.3192244E+03
44 0.209599 3.764859 3.815932 0.3192089E+03
45 3.731181 -3.976442 -0.223095 0.3190510E+03
46 3.791056 3.895803 0.192998 0.3190929E+03
47 -3.825249 3.819385 -0.192415 0.3191058E+03
48 -3.793366 -3.721446 0.233379 0.3192349E+03
49 -3.851435 0.296737 -3.741552 0.3192288E+03
50 -3.761458 -0.224569 3.841461 0.3192327E+03
51 3.789024 0.147962 3.886537 0.3190822E+03
52 -1.537903 -2.295268 -2.887200 0.4477585E+00
53 -0.455062 -3.294353 -1.267607 0.3960499E+00
54 1.145600 -1.965299 -2.449301 0.4270519E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.771276 0.623911 -0.434621 0.8530194E-02 0.3286907E-01 0.8372436E-03 0.7466045E+00 -0.1413626E+01 0.6500686E-02 -0.4784105E-02 0.1716581E-02
56 -0.268169 -0.506767 -3.100328 0.3090896E-02 0.1168492E-01 0.1157564E-03 0.3867777E+00 -0.1478992E+01 0.2135797E-02 -0.1350365E-02 0.7854321E-03
57 -2.181712 -2.179841 -2.041585 0.1214790E-01 0.5380563E-01 0.1983805E-02 0.8221559E+00 -0.1293436E+01 0.1081080E-01 -0.8170187E-02 0.2640610E-02
59 -1.735547 -0.463127 0.614924 0.8940283E-02 0.3478413E-01 0.9510337E-03 0.7629290E+00 -0.1429048E+01 0.6903098E-02 -0.5110163E-02 0.1792935E-02
65 -3.015377 -0.132784 -0.099508 0.5694632E-02 0.2314288E-01 0.6548815E-03 0.5407194E+00 -0.8086931E+01 0.4378554E-02 -0.2971390E-02 0.1407165E-02
66 -3.046188 0.186907 0.212652 0.5579830E-02 0.2249784E-01 0.5398128E-03 0.5376595E+00 -0.2192110E+01 0.4253648E-02 -0.2882835E-02 0.1370813E-02
70 -0.550589 -0.547645 1.678968 0.8630335E-02 0.3379175E-01 0.9148500E-03 0.7404831E+00 -0.1449448E+01 0.6674551E-02 -0.4901165E-02 0.1773387E-02
82 -2.215830 1.376843 1.128562 0.2600189E-01 0.9819421E-01 0.1257149E-01 0.1601531E+01 -0.3070135E+01 0.2291825E-01 -0.2128794E-01 0.1630305E-02
84 2.207534 1.015645 -1.448800 0.2298412E-01 0.8375842E-01 0.8919972E-02 0.1528614E+01 -0.2852110E+01 0.1929450E-01 -0.1764940E-01 0.1645105E-02
85 -1.835273 1.688408 -1.772771 0.1187561E-01 0.5693559E-01 0.2192290E-02 0.7481507E+00 -0.1276196E+01 0.1126412E-01 -0.8294333E-02 0.2969782E-02
86 0.541369 0.484181 1.692244 0.8389209E-02 0.3250999E-01 0.8447075E-03 0.7341724E+00 -0.1447655E+01 0.6412829E-02 -0.4698161E-02 0.1714668E-02
88 -1.491624 -1.939686 -1.923072 0.1165166E-01 0.5224915E-01 0.1972275E-02 0.7897937E+00 -0.1329066E+01 0.1042761E-01 -0.7792933E-02 0.2634677E-02
94 -1.405835 2.195911 1.118891 0.2749440E-01 0.1060363E+00 0.1505480E-01 0.1627668E+01 -0.3480711E+01 0.2486404E-01 -0.2321901E-01 0.1645028E-02
98 -1.807424 -1.726675 1.780951 0.1265540E-01 0.6347907E-01 0.2680984E-02 0.7460638E+00 -0.1251663E+01 0.1255316E-01 -0.9236543E-02 0.3316613E-02
100 -0.559210 0.563018 -1.668616 0.8464415E-02 0.3319037E-01 0.8878951E-03 0.7298988E+00 -0.1457162E+01 0.6541129E-02 -0.4784665E-02 0.1756464E-02
103 0.160147 -2.976113 0.234339 0.5519501E-02 0.2188528E-01 0.4669012E-03 0.5427845E+00 -0.1793442E+01 0.4142505E-02 -0.2813689E-02 0.1328815E-02
104 -1.152356 1.345572 2.226351 0.2795113E-01 0.1113338E+00 0.1727651E-01 0.1593377E+01 -0.4559793E+01 0.2594716E-01 -0.2406087E-01 0.1886289E-02
105 -0.573125 1.618351 -0.539858 0.8915939E-02 0.3370159E-01 0.9514068E-03 0.7838649E+00 -0.1503886E+01 0.6717661E-02 -0.5009924E-02 0.1707737E-02
107 -0.609604 -1.629446 0.552216 0.9005114E-02 0.3460620E-01 0.9990012E-03 0.7761421E+00 -0.1499777E+01 0.6886839E-02 -0.5122127E-02 0.1764711E-02
108 -2.289819 -1.084091 -1.329997 0.3066326E-01 0.1253192E+00 0.2153893E-01 0.1651807E+01 -0.4035796E+01 0.2951167E-01 -0.2769353E-01 0.1818135E-02
109 -0.302140 -1.304369 -2.527367 0.3643398E-02 0.1414602E-01 0.1417144E-03 0.4202327E+00 -0.1289472E+01 0.2605363E-02 -0.1674220E-02 0.9311426E-03
111 0.134401 2.947138 -0.161679 0.4999800E-02 0.1989776E-01 0.4349425E-03 0.5062871E+00 -0.2516997E+01 0.3736042E-02 -0.2497644E-02 0.1238397E-02
114 1.704498 0.543819 0.585774 0.7148447E-02 0.2622746E-01 0.5372266E-03 0.6969630E+00 -0.1421838E+01 0.5132892E-02 -0.3708919E-02 0.1423973E-02
115 0.348781 -1.730893 -0.676241 0.7124007E-02 0.2617131E-01 0.6755952E-03 0.6944830E+00 -0.1809432E+01 0.5119198E-02 -0.3695570E-02 0.1423629E-02
117 0.158631 -0.191402 2.989694 0.5450706E-02 0.2207909E-01 0.4983453E-03 0.5268899E+00 -0.1974312E+01 0.4164567E-02 -0.2809362E-02 0.1355205E-02
118 0.454461 -0.832763 -1.769561 0.4845486E-02 0.1859681E-01 0.3304655E-03 0.5141267E+00 -0.1729017E+01 0.3497849E-02 -0.2346495E-02 0.1151355E-02
121 1.433383 -2.243376 0.987253 0.2347488E-01 0.8928669E-01 0.8527332E-02 0.1485361E+01 -0.1950774E+01 0.2040707E-01 -0.1849247E-01 0.1914601E-02
122 0.552156 1.706010 0.519539 0.7733459E-02 0.2947114E-01 0.6852742E-03 0.7071408E+00 -0.1433273E+01 0.5780200E-02 -0.4192615E-02 0.1587585E-02
128 0.260520 -1.403216 -1.774100 0.5117244E-02 0.2004003E-01 0.4624922E-03 0.5225265E+00 -0.3257410E+01 0.3776315E-02 -0.2542623E-02 0.1233692E-02
131 1.764855 1.809650 1.789371 0.1118525E-01 0.5236724E-01 0.1847012E-02 0.7361448E+00 -0.1272495E+01 0.1033412E-01 -0.7576426E-02 0.2757692E-02
134 1.747300 -0.600965 -0.571881 0.6754486E-02 0.2454705E-01 0.4580247E-03 0.6775391E+00 -0.1392402E+01 0.4784158E-02 -0.3431553E-02 0.1352605E-02
135 3.065755 -0.020535 0.036601 0.4174211E-02 0.1556063E-01 0.2926098E-03 0.4792293E+00 -0.4809404E+01 0.2904151E-02 -0.1918145E-02 0.9860061E-03
143 1.967342 -2.042914 2.037442 0.1149627E-01 0.4881678E-01 0.1333715E-02 0.8266193E+00 -0.1076563E+01 0.9817500E-02 -0.7430806E-02 0.2386695E-02
146 2.006020 1.977069 -2.013161 0.1126168E-01 0.4797239E-01 0.1232951E-02 0.8127565E+00 -0.1045390E+01 0.9619976E-02 -0.7246854E-02 0.2373121E-02
147 1.440125 2.177151 -1.029889 0.2402040E-01 0.9017609E-01 0.9317693E-02 0.1528113E+01 -0.2176800E+01 0.2077098E-01 -0.1899794E-01 0.1773039E-02
150 1.396129 -1.059231 2.208290 0.2404038E-01 0.9032446E-01 0.9521705E-02 0.1527718E+01 -0.2268397E+01 0.2080367E-01 -0.1902623E-01 0.1777442E-02
154 1.938631 -1.838749 -1.766525 0.1351730E-01 0.5643082E-01 0.2470248E-02 0.9366555E+00 -0.1415073E+01 0.1160748E-01 -0.9107255E-02 0.2500225E-02
157 2.159282 -1.511019 1.003490 0.2410746E-01 0.8809636E-01 0.9484065E-02 0.1573648E+01 -0.2486978E+01 0.2045909E-01 -0.1889408E-01 0.1565004E-02
160 1.519601 0.909369 -2.181206 0.2366148E-01 0.9005959E-01 0.8698934E-02 0.1492175E+01 -0.1954154E+01 0.2060929E-01 -0.1870369E-01 0.1905604E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 0.024048 2.338295 -0.013636 0.4351255E-02 0.1746903E-01 0.1438174E-03 0.4574764E+00 -0.3036162E+00 0.3244491E-02 -0.2121724E-02 0.1122766E-02
61 -1.155866 -1.079028 1.154363 0.5278432E-02 0.2070827E-01 0.1562130E-03 0.5324893E+00 -0.1712480E+00 0.3910834E-02 -0.2644600E-02 0.1266234E-02
64 -2.404945 0.112062 0.119440 0.4715333E-02 0.1937397E-01 0.1670930E-03 0.4716088E+00 -0.3218450E+00 0.3609700E-02 -0.2375908E-02 0.1233792E-02
69 2.427532 -0.032299 0.015433 0.3572582E-02 0.1367997E-01 0.8313823E-04 0.4205638E+00 -0.1281903E+00 0.2519715E-02 -0.1619439E-02 0.9002764E-03
81 -1.190069 1.085709 -1.120330 0.5225432E-02 0.2003887E-01 0.1530812E-03 0.5410994E+00 -0.3717294E+00 0.3791603E-02 -0.2573490E-02 0.1218113E-02
92 -0.093110 -2.272836 -0.076514 0.4441902E-02 0.1786847E-01 0.1282731E-03 0.4628858E+00 -0.3333845E+00 0.3322707E-02 -0.2178295E-02 0.1144412E-02
97 -1.857077 -1.916824 -1.886654 0.1108718E-01 0.5064411E-01 0.1035072E-02 0.7501002E+00 -0.5669037E+00 0.1002352E-01 -0.7386022E-02 0.2637502E-02
101 0.994542 -1.108621 -1.266324 0.4141803E-02 0.1509537E-01 0.1133849E-03 0.4876240E+00 -0.7112759E+00 0.2822598E-02 -0.1871353E-02 0.9512450E-03
102 0.021262 -0.047906 2.329873 0.4628151E-02 0.1894757E-01 0.1630144E-03 0.4674539E+00 -0.4010096E+00 0.3526975E-02 -0.2317057E-02 0.1209918E-02
130 1.924763 -1.996527 1.985757 0.1149003E-01 0.4860723E-01 0.1168046E-02 0.8294322E+00 -0.9057026E+00 0.9781054E-02 -0.7410302E-02 0.2370752E-02
137 1.149952 1.121788 1.094016 0.4588879E-02 0.1704740E-01 0.1062269E-03 0.5122311E+00 -0.1858252E+00 0.3205076E-02 -0.2148301E-02 0.1056775E-02
165 1.980428 1.946721 -1.983010 0.1126028E-01 0.4783531E-01 0.1135100E-02 0.8149162E+00 -0.9485023E+00 0.9596791E-02 -0.7234756E-02 0.2362035E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.231696 -3.158125 0.086434 0.2316212E+00 0.8690084E+00 0.2931835E+01 0.6927127E+01 0.1966677E-02 0.3956569E+00 -0.5740617E+00 -0.1784048E+00
62 -1.546001 -2.687829 -2.364430 0.3042474E-01 0.9162868E-01 0.3446830E-01 0.2229940E+01 0.2423707E-01 0.2378505E-01 -0.2466293E-01 -0.8778789E-03
63 -3.056933 1.977341 0.904444 0.1144266E+00 0.4683525E+00 0.7063417E+00 0.3968123E+01 0.1185536E-01 0.1554954E+00 -0.1939028E+00 -0.3840731E-01
67 -2.819174 -1.771687 0.598693 0.1455456E+00 0.6031556E+00 0.1173671E+01 0.4600967E+01 0.2088944E-01 0.2161551E+00 -0.2815212E+00 -0.6536616E-01
68 -3.063032 -0.852822 -1.976962 0.1176464E+00 0.4451971E+00 0.6785193E+00 0.4372117E+01 0.9055802E-02 0.1553018E+00 -0.1993042E+00 -0.4400248E-01
71 -1.737984 0.557983 1.782414 0.4643778E-01 0.1849048E+00 0.8347838E-01 0.2235892E+01 0.1405948E-01 0.4804359E-01 -0.4986099E-01 -0.1817397E-02
72 -3.022553 -0.086926 -0.054479 0.5695510E-02 0.2287044E-01 0.6872731E-03 0.5473010E+00 0.7760634E+01 0.4333283E-02 -0.2948955E-02 0.1384328E-02
73 -2.813875 -0.537740 1.855077 0.1272082E+00 0.5252163E+00 0.8736834E+00 0.4221502E+01 0.9365405E-02 0.1799195E+00 -0.2285348E+00 -0.4861538E-01
74 -3.209108 -0.055574 3.276647 0.2327062E+00 0.8577757E+00 0.2920467E+01 0.7072713E+01 0.3822014E-02 0.3957460E+00 -0.5770481E+00 -0.1813021E+00
75 -3.282739 0.127443 -3.192075 0.2318120E+00 0.8646901E+00 0.2923076E+01 0.6971278E+01 0.4313079E-02 0.3952815E+00 -0.5743905E+00 -0.1791090E+00
76 -2.883782 0.554625 -1.803526 0.1623199E+00 0.6748985E+00 0.1494837E+01 0.4931671E+01 0.1037835E-01 0.2511655E+00 -0.3336063E+00 -0.8244086E-01
77 -3.046414 0.847719 2.053314 0.1497857E+00 0.5850743E+00 0.1178197E+01 0.4975686E+01 0.3160976E-01 0.2188101E+00 -0.2913517E+00 -0.7254155E-01
78 -3.046456 -1.984358 -0.831340 0.1492544E+00 0.5930991E+00 0.1189376E+01 0.4879377E+01 0.7594691E-01 0.2194313E+00 -0.2905878E+00 -0.7115650E-01
79 -2.868110 1.786223 -0.546308 0.1070635E+00 0.4644218E+00 0.6505383E+00 0.3581815E+01 0.2240414E-01 0.1467150E+00 -0.1773245E+00 -0.3060955E-01
80 -1.863480 0.545392 -2.796428 0.1655960E+00 0.6843051E+00 0.1551513E+01 0.5028595E+01 0.2295661E-01 0.2574297E+00 -0.3437832E+00 -0.8635345E-01
83 -2.022784 0.882243 3.053524 0.1564526E+00 0.6087835E+00 0.1295978E+01 0.5141877E+01 0.5640014E-01 0.2318927E+00 -0.3115895E+00 -0.7969680E-01
87 -1.811387 -1.667085 -0.503307 0.5669850E-01 0.2280744E+00 0.1364791E+00 0.2528265E+01 0.1618295E-01 0.6203875E-01 -0.6705891E-01 -0.5020154E-02
89 -0.243937 -1.454312 -3.330925 0.5424537E-02 0.1955551E-01 0.7028470E-03 0.5901310E+00 0.1514702E+00 0.3740098E-02 -0.2591318E-02 0.1148779E-02
90 -1.973265 -2.998350 -0.773524 0.1367233E+00 0.4995556E+00 0.9205563E+00 0.5005338E+01 0.8409924E-01 0.1874445E+00 -0.2500000E+00 -0.6255557E-01
91 -1.839370 -2.731508 0.593939 0.1454160E+00 0.6128439E+00 0.1194322E+01 0.4521513E+01 0.1102001E-01 0.2175982E+00 -0.2819854E+00 -0.6438723E-01
93 -1.745796 1.740353 0.569379 0.4467289E-01 0.1898693E+00 0.8807844E-01 0.2041261E+01 0.1399845E-01 0.4779376E-01 -0.4812018E-01 -0.3264237E-03
95 -1.838856 2.749984 -0.576179 0.1225538E+00 0.5293624E+00 0.8658048E+00 0.3936150E+01 0.1063616E-01 0.1750458E+00 -0.2177510E+00 -0.4270520E-01
96 -2.026842 3.022048 0.909843 0.1268426E+00 0.5152429E+00 0.8760792E+00 0.4282623E+01 0.3009721E-01 0.1778151E+00 -0.2268195E+00 -0.4900440E-01
99 -1.609424 -2.139185 -3.031636 0.3218069E+00 -0.1621932E+01 0.5695194E+01 -0.6420558E+01 0.2930253E-02 0.1635825E+00 -0.7326482E+00 -0.5690656E+00
106 -0.861141 2.013469 3.017924 0.1104427E+00 0.4320815E+00 0.6058842E+00 0.4054547E+01 0.2247286E-01 0.1450092E+00 -0.1819980E+00 -0.3698882E-01
110 -0.575798 -1.811590 2.801359 0.1187437E+00 0.4961175E+00 0.7611370E+00 0.3984555E+01 0.1046602E-01 0.1650532E+00 -0.2060771E+00 -0.4102385E-01
112 -0.854194 3.020907 2.031033 0.1337537E+00 0.5214115E+00 0.9177266E+00 0.4623196E+01 0.1723447E-01 0.1873431E+00 -0.2443333E+00 -0.5699020E-01
113 -0.561117 2.730386 -1.842759 0.1419097E+00 0.5890031E+00 0.1110201E+01 0.4516988E+01 0.1111690E-01 0.2090222E+00 -0.2707936E+00 -0.6177141E-01
116 -0.569066 -0.450689 -0.463005 0.1873353E+00 0.5087268E+00 0.1361536E+01 0.8307960E+01 0.2558592E-01 0.2608912E+00 -0.3946007E+00 -0.1337095E+00
119 -0.515337 1.750397 1.752680 0.4899842E-01 0.1962476E+00 0.9630037E-01 0.2303805E+01 0.2794192E-01 0.5154610E-01 -0.5403031E-01 -0.2484205E-02
120 -0.492018 0.469249 0.489215 0.1747783E+00 0.4543022E+00 0.1128750E+01 0.8287323E+01 0.7718753E-02 0.2325899E+00 -0.3516043E+00 -0.1190144E+00
123 -0.573054 1.758548 -2.801699 0.1073003E+00 0.4458690E+00 0.6054959E+00 0.3744618E+01 0.1093090E-01 0.1438785E+00 -0.1762898E+00 -0.3241130E-01
124 -0.579380 -2.767195 1.843544 0.1287649E+00 0.5377864E+00 0.9102304E+00 0.4207255E+01 0.9074906E-02 0.1839063E+00 -0.2333659E+00 -0.4945967E-01
125 -0.113857 -3.218269 3.245617 0.2310296E+00 0.8530892E+00 0.2877713E+01 0.7026375E+01 0.7420135E-03 0.3919367E+00 -0.5706012E+00 -0.1786644E+00
126 -0.073953 3.159140 -3.236146 0.2315800E+00 0.8558526E+00 0.2894925E+01 0.7031523E+01 0.4938760E-02 0.3933899E+00 -0.5728166E+00 -0.1794268E+00
127 0.081627 3.215499 3.233654 0.2295013E+00 0.8482163E+00 0.2837620E+01 0.6989000E+01 0.3489248E-02 0.3883770E+00 -0.5647000E+00 -0.1763230E+00
129 0.230823 -1.239942 -1.875027 0.5138623E-02 0.2013790E-01 0.5441437E-03 0.5236129E+00 0.1589954E+01 0.3795669E-02 -0.2556864E-02 0.1238806E-02
132 1.805698 0.548097 2.802583 0.9329927E-01 0.4056419E+00 0.4815071E+00 0.3260374E+01 0.2844622E-01 0.1227130E+00 -0.1440155E+00 -0.2130253E-01
133 0.431712 -0.498774 0.464878 0.1818503E+00 0.4793834E+00 0.1246960E+01 0.8390480E+01 0.4452114E-02 0.2474913E+00 -0.3751367E+00 -0.1276454E+00
136 0.447799 0.445419 -0.475880 0.1821918E+00 0.4808828E+00 0.1252660E+01 0.8390512E+01 0.7408804E-02 0.2482660E+00 -0.3763113E+00 -0.1280453E+00
138 0.039003 -3.231803 -1.240549 0.6148728E-01 0.1230397E+00 0.1516109E+00 0.5364676E+01 0.3453313E-02 0.4800945E-01 -0.6525897E-01 -0.1724953E-01
139 0.547287 1.698310 -1.736400 0.4742921E-01 0.1889215E+00 0.8827574E-01 0.2266775E+01 0.2576570E-01 0.4933034E-01 -0.5143032E-01 -0.2099980E-02
140 0.547834 1.823881 2.801149 0.1696514E+00 0.6973556E+00 0.1619708E+01 0.5137534E+01 0.1435009E-01 0.2655046E+00 -0.3566703E+00 -0.9116571E-01
141 0.820915 -3.056360 2.057647 0.1752618E+00 0.6814944E+00 0.1655382E+01 0.5550041E+01 0.5274067E-01 0.2711791E+00 -0.3719847E+00 -0.1008055E+00
142 1.154211 -2.332550 -2.024412 0.4706080E-01 0.1213670E+00 0.8536308E-01 0.3482930E+01 0.9366629E-02 0.3784086E-01 -0.4533998E-01 -0.7499116E-02
144 0.810301 -2.015460 3.071645 0.1665257E+00 0.6446944E+00 0.1478554E+01 0.5387590E+01 0.4069371E-01 0.2521719E+00 -0.3431703E+00 -0.9099834E-01
145 0.840933 1.962057 -3.029646 0.1630451E+00 0.6406465E+00 0.1424459E+01 0.5234087E+01 0.4538698E-01 0.2464911E+00 -0.3328205E+00 -0.8632944E-01
148 0.839462 3.014127 -2.027948 0.1688206E+00 0.6496851E+00 0.1518599E+01 0.5469563E+01 0.4005904E-01 0.2563431E+00 -0.3502648E+00 -0.9392179E-01
149 0.561140 2.842286 1.822308 0.1702522E+00 0.6908835E+00 0.1621160E+01 0.5216306E+01 0.1371432E-01 0.2653081E+00 -0.3578953E+00 -0.9258721E-01
151 1.194487 -1.814388 -2.612715 0.3035554E+00 -0.1467069E+01 0.4937348E+01 -0.6440097E+01 0.1993637E-02 0.1491580E+00 -0.6650832E+00 -0.5159253E+00
152 1.700522 -1.787477 0.467477 0.3802894E-01 0.1611410E+00 0.6092053E-01 0.1839066E+01 0.4029518E-01 0.3920472E-01 -0.3812418E-01 0.1080542E-02
153 1.743483 -0.567178 1.723134 0.3975830E-01 0.1687823E+00 0.6716116E-01 0.1890889E+01 0.3830045E-01 0.4142823E-01 -0.4066090E-01 0.7673318E-03
155 1.969974 -0.888656 3.048891 0.9939443E-01 0.4136746E+00 0.5292600E+00 0.3552694E+01 0.3932147E-02 0.1301816E+00 -0.1569445E+00 -0.2676292E-01
156 1.986783 -0.673671 -2.886591 0.1326904E+00 0.5181930E+00 0.9408248E+00 0.4590439E+01 0.1091170E+00 0.1854794E+00 -0.2414105E+00 -0.5593114E-01
158 1.800718 0.477969 -1.752619 0.3354383E-01 0.1398307E+00 0.4408391E-01 0.1719353E+01 0.1789455E-01 0.3332254E-01 -0.3168741E-01 0.1635126E-02
159 2.032330 0.805237 -3.041626 0.9592084E-01 0.3963892E+00 0.4870008E+00 0.3494188E+01 0.1131679E-01 0.1237756E+00 -0.1484540E+00 -0.2467833E-01
161 1.940458 -3.080024 0.846048 0.8583438E-01 0.3587428E+00 0.3866705E+00 0.3208229E+01 0.3739116E-02 0.1077458E+00 -0.1258060E+00 -0.1806015E-01
162 3.169714 -3.360161 -0.122153 0.2005416E+00 0.7533529E+00 0.2155367E+01 0.6284762E+01 0.9453151E-02 0.3228356E+00 -0.4573330E+00 -0.1344974E+00
163 1.762999 -2.880997 -0.625179 0.1656332E+00 0.6598892E+00 0.1500929E+01 0.5216606E+01 0.9813961E-02 0.2534141E+00 -0.3418559E+00 -0.8844181E-01
164 1.763375 1.714177 -0.529117 0.3869362E-01 0.1625680E+00 0.6242875E-01 0.1876335E+01 0.2079601E-01 0.3980433E-01 -0.3896667E-01 0.8376644E-03
166 3.038464 -0.926639 2.029888 0.1525254E+00 0.6040840E+00 0.1265984E+01 0.4966907E+01 0.3161121E-01 0.2256985E+00 -0.3003761E+00 -0.7467754E-01
167 2.959758 -0.634384 -1.858328 0.1349737E+00 0.5603018E+00 0.1024826E+01 0.4367904E+01 0.2711261E-01 0.1953563E+00 -0.2506372E+00 -0.5528088E-01
168 3.246247 0.004864 3.269162 0.2060068E+00 0.7745561E+00 0.2283233E+01 0.6392876E+01 0.4170521E-02 0.3354110E+00 -0.4771831E+00 -0.1417720E+00
169 3.363934 -0.043970 -3.290692 0.2061230E+00 0.7667834E+00 0.2267076E+01 0.6463751E+01 0.5974078E-02 0.3343096E+00 -0.4769234E+00 -0.1426138E+00
170 2.861930 0.583495 1.856427 0.1276469E+00 0.5421043E+00 0.9302774E+00 0.4113526E+01 0.1629685E-01 0.1832657E+00 -0.2310054E+00 -0.4773965E-01
171 3.078611 2.036045 -0.879022 0.1423848E+00 0.5708513E+00 0.1108904E+01 0.4686655E+01 0.1669746E-01 0.2066162E+00 -0.2705195E+00 -0.6390335E-01
172 3.106727 0.860304 -2.038187 0.1127355E+00 0.4689593E+00 0.6901771E+00 0.3865858E+01 0.7565378E-02 0.1536986E+00 -0.1901574E+00 -0.3645880E-01
173 2.866724 1.855292 0.609167 0.1352546E+00 0.5715620E+00 0.1047170E+01 0.4296717E+01 0.1273945E-01 0.1975870E+00 -0.2522835E+00 -0.5469651E-01
174 -1.834291 -0.479725 -1.710896 0.5267486E-01 0.2122372E+00 0.1164145E+00 0.2403241E+01 0.1720372E-01 0.5662525E-01 -0.6019119E-01 -0.3565946E-02
175 -3.251124 3.238693 -0.035330 0.2090367E+00 0.7908329E+00 0.2365570E+01 0.6415531E+01 0.2295378E-02 0.3432060E+00 -0.4887039E+00 -0.1454978E+00
176 -2.207445 -0.894157 -3.042344 0.1343192E+00 0.5068587E+00 0.9142827E+00 0.4789496E+01 0.1153685E+00 0.1856263E+00 -0.2445380E+00 -0.5891167E-01
177 -1.833788 -0.542824 2.811867 0.1518789E+00 0.6390667E+00 0.1303980E+01 0.4661899E+01 0.1982482E-01 0.2306471E+00 -0.3015276E+00 -0.7088045E-01
178 0.523763 -1.757231 1.745199 0.4648514E-01 0.1861818E+00 0.8482437E-01 0.2224332E+01 0.1839003E-01 0.4828571E-01 -0.5002598E-01 -0.1740269E-02
179 1.822902 2.835088 0.579411 0.9721691E-01 0.4243403E+00 0.5301860E+00 0.3337863E+01 0.1941502E-01 0.1297396E+00 -0.1533942E+00 -0.2365456E-01
180 1.994929 3.023217 -0.883599 0.9682218E-01 0.4046545E+00 0.5006714E+00 0.3476591E+01 0.4345093E-02 0.1260598E+00 -0.1509560E+00 -0.2489622E-01
181 3.252428 3.277443 0.050409 0.2080474E+00 0.7801511E+00 0.2326867E+01 0.6452157E+01 0.3457909E-02 0.3397609E+00 -0.4844840E+00 -0.1447231E+00
182 2.880493 -1.890853 -0.644418 0.1244085E+00 0.5218017E+00 0.8674147E+00 0.4094407E+01 0.1690908E-01 0.1759865E+00 -0.2215225E+00 -0.4553604E-01
183 2.989161 -2.087477 0.830612 0.9372649E-01 0.3857545E+00 0.4520326E+00 0.3454666E+01 0.2162888E-01 0.1198196E+00 -0.1432006E+00 -0.2338100E-01
184 -0.683590 -3.331903 -1.295882 0.2751197E+00 -0.1258311E+01 0.3978079E+01 -0.6373256E+01 0.3368095E-02 0.1244289E+00 -0.5634357E+00 -0.4390068E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 178 1 13 2.397428 2.399389 27
2 110 1 24 2.006618 2.007011 31
3 124 1 26 1.973894 1.974321 28
4 144 1 33 1.884310 1.884725 31
5 141 1 39 1.863994 1.864381 24
6 125 1 41 1.757663 1.757676 23
7 133 2 13 1.708599 1.708616 23
8 116 2 14 1.694188 1.694238 27
9 136 2 15 1.707795 1.707804 22
10 120 2 16 1.725877 1.725891 23
11 139 3 15 2.391054 2.393026 31
12 123 3 23 2.045671 2.046007 25
13 113 3 25 1.938021 1.938395 28
14 145 3 34 1.892172 1.892659 28
15 148 3 40 1.878901 1.879244 27
16 126 3 43 1.756835 1.756847 24
17 119 4 16 2.376277 2.377836 31
18 140 4 22 1.869080 1.869368 26
19 149 4 27 1.867732 1.867969 25
20 106 4 35 2.047358 2.047834 28
21 112 4 38 1.972912 1.973447 27
22 127 4 44 1.760337 1.760350 27
23 152 5 13 2.469952 2.471896 29
24 182 5 18 1.985324 1.985482 25
25 163 5 28 1.884216 1.884355 23
26 183 5 29 2.108663 2.108969 27
27 161 5 39 2.135499 2.135806 26
28 162 5 45 1.812485 1.812509 24
29 164 6 15 2.465620 2.467772 29
30 173 6 20 1.952023 1.952213 25
31 179 6 27 2.078121 2.078323 25
32 171 6 31 1.942160 1.942425 24
33 180 6 40 2.088881 2.089195 25
34 181 6 46 1.798375 1.798383 24
35 93 7 16 2.409210 2.411316 30
36 79 7 19 2.039976 2.040215 28
37 95 7 25 1.987812 1.988090 27
38 63 7 32 2.026054 2.026341 26
39 96 7 38 1.986782 1.987108 28
40 175 7 47 1.796341 1.796348 23
41 87 8 14 2.314275 2.316250 30
42 67 8 17 1.926715 1.927228 27
43 91 8 26 1.925762 1.926220 27
44 78 8 30 1.926298 1.926880 28
45 90 8 37 1.972939 1.973775 28
46 60 8 48 1.756385 1.756401 23
47 174 9 14 2.341047 2.342897 27
48 76 9 19 1.885538 1.885828 27
49 80 9 23 1.875687 1.876087 30
50 68 9 30 2.026284 2.026754 28
51 176 9 36 1.978016 1.979136 25
52 75 9 49 1.756132 1.756143 23
53 71 10 16 2.401044 2.402826 30
54 73 10 17 1.980544 1.980971 27
55 177 10 24 1.908864 1.909355 26
56 77 10 32 1.926610 1.927129 27
57 83 10 35 1.908843 1.909355 28
58 74 10 50 1.754925 1.754935 22
59 153 11 13 2.452371 2.454590 29
60 170 11 20 1.973949 1.974119 24
61 132 11 22 2.095140 2.095384 29
62 166 11 29 1.916795 1.917046 25
63 155 11 33 2.078909 2.079208 27
64 168 11 51 1.802032 1.802045 25
65 158 12 15 2.523624 2.525606 29
66 167 12 18 1.955335 1.955569 25
67 156 12 21 1.977238 1.977958 26
68 172 12 31 2.031997 2.032263 25
69 159 12 34 2.094445 2.094738 26
70 169 12 42 1.802128 1.802136 25
71 129 14 21 3.358569 3.451301 37
72 72 17 19 3.250245 3.262150 35
73 89 21 36 3.250896 3.252742 35
74 151 21 54 1.010985 1.011045 20
75 138 28 53 1.584203 1.584886 25
76 142 28 54 1.701270 1.703796 26
77 99 36 52 0.994099 0.994164 18
78 62 37 52 1.893292 1.899477 30
79 184 37 53 1.043770 1.043900 19

Timing

Factor
Cpu 253015.82
System 473.84
Elapsed 254988.30


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