GENERAL INFO

Title: /AsTaW As01Ta07W04O39-2H-iso-14653491
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114929
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta7W4
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: -12
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 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 3.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.25

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -350.7606 eV
Kinetic Energy 418.5541 eV
Coulomb (Steric+OrbInt) Energy 69.7727 eV
XC Energy -447.3866 eV
Solvation -170.4831 eV
Total Bonding Energy -480.3035 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059570
Orthogonalized Fragments: 0.00039290792014
SCF: 0.00028833488682

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
-1.56436200 0.53858325 -18.42247143 18.49661466

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.09135683 -22.36553712 -4.58546244 12.49532926 20.15481066 17.59602757

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.941927 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.546 41.811 239.592 330.949
Internal Energy (kcal.mol-1): 0.889 0.889 129.199 130.976
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.021 228.983
G (kJ.mol-1 // kcal.mol-1) -46204.6 // -11043.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.090371 -2.616907 2.597318
Ta -0.099138 2.599386 2.585593
Ta 2.605149 -2.611201 0.142845
Ta 2.605964 2.561575 -0.080523
Ta -2.627961 -2.564430 -0.080362
Ta -2.573455 0.092382 2.645964
Ta 2.590641 -0.107741 2.621594
As -0.086320 -0.055172 -0.047391
W 0.107179 2.527569 -2.528271
W -2.617428 2.515472 0.133094
W -2.574816 -0.209714 -2.676493
W 2.591390 0.033522 -2.607282
O 0.929434 -1.014740 0.948395
O -1.104944 -1.011202 -1.022034
O 0.952164 0.938497 -1.003223
O -1.002885 0.970095 0.998141
O -3.125214 -1.132159 1.184401
O 3.141400 -1.132226 -1.218648
O -2.998670 1.164348 -1.080516
O 3.145610 1.211472 1.211157
O 1.329814 -1.136942 -3.152061
O 1.200727 1.218768 3.125002
O -1.155251 1.106113 -2.978432
O -1.226041 -1.215851 3.174147
O -1.152591 3.006376 -1.159010
O -1.268506 -3.099777 1.236517
O 1.175080 3.111518 1.157000
O 1.244023 -3.084218 -1.308864
O 3.505944 -1.531196 1.527240
O -3.513255 -1.512334 -1.633739
O 3.427959 1.552021 -1.591530
O -3.518307 1.611993 1.539535
O 1.539052 -1.566563 3.487197
O 1.495203 1.532210 -3.452403
O -1.570687 1.589931 3.505192
O -1.929053 -1.341568 -3.889454
O -1.588759 -3.718691 -1.410419
O -1.568050 3.481485 1.456002
O 1.520071 -3.546874 1.480887
O 1.460624 3.470482 -1.586868
O -0.190694 -3.905988 3.852253
O 3.864889 -0.147316 -3.843144
O -0.290294 3.705111 -3.794130
O 0.184314 3.920150 3.809748
O 3.893835 -3.852368 -0.189024
O 3.848888 3.872242 0.157291
O -3.808892 3.768788 -0.285583
O -3.992979 -3.741547 0.181376
O -3.928996 0.501553 -3.597693
O -3.887291 -0.178631 3.879219
O 3.854556 0.186864 3.896879
H 1.161771 -2.344658 -1.986266
H -0.638675 -3.425007 -1.370125

Total CPs

Type CP Number
3,-3 53
3,+3 13
3,+1 40
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.090371 -2.616907 2.597318 0.3882647E+07
2 -0.099138 2.599386 2.585593 0.3882647E+07
3 2.605149 -2.611201 0.142845 0.3882647E+07
4 2.605964 2.561575 -0.080523 0.3882647E+07
5 -2.627961 -2.564430 -0.080362 0.3882647E+07
6 -2.573455 0.092382 2.645964 0.3882647E+07
7 2.590641 -0.107741 2.621594 0.3882647E+07
8 -0.086320 -0.055172 -0.047391 0.4276091E+05
9 0.107179 2.527569 -2.528271 0.4361414E+07
10 -2.617428 2.515472 0.133094 0.4361415E+07
11 -2.574816 -0.209714 -2.676493 0.4361415E+07
12 2.591390 0.033522 -2.607282 0.4361415E+07
13 0.929434 -1.014740 0.948395 0.3190058E+03
14 -1.104944 -1.011202 -1.022034 0.3190641E+03
15 0.952164 0.938497 -1.003223 0.3190253E+03
16 -1.002885 0.970095 0.998141 0.3189990E+03
17 -3.125214 -1.132159 1.184401 0.3188194E+03
18 3.141400 -1.132226 -1.218648 0.3188464E+03
19 -2.998670 1.164348 -1.080516 0.3189514E+03
20 3.145610 1.211472 1.211157 0.3188083E+03
21 1.329814 -1.136942 -3.152061 0.3191559E+03
22 1.200727 1.218768 3.125002 0.3188048E+03
23 -1.155251 1.106113 -2.978432 0.3188351E+03
24 -1.226041 -1.215851 3.174147 0.3188058E+03
25 -1.152591 3.006376 -1.159010 0.3188632E+03
26 -1.268506 -3.099777 1.236517 0.3188094E+03
27 1.175080 3.111518 1.157000 0.3188149E+03
28 1.244023 -3.084218 -1.308864 0.3186486E+03
29 3.505944 -1.531196 1.527240 0.3188387E+03
30 -3.513255 -1.512334 -1.633739 0.3188672E+03
31 3.427959 1.552021 -1.591530 0.3188747E+03
32 -3.518307 1.611993 1.539535 0.3188967E+03
33 1.539052 -1.566563 3.487197 0.3188315E+03
34 1.495203 1.532210 -3.452403 0.3188974E+03
35 -1.570687 1.589931 3.505192 0.3188374E+03
36 -1.929053 -1.341568 -3.889454 0.3191544E+03
37 -1.588759 -3.718691 -1.410419 0.3186304E+03
38 -1.568050 3.481485 1.456002 0.3188805E+03
39 1.520071 -3.546874 1.480887 0.3188332E+03
40 1.460624 3.470482 -1.586868 0.3189073E+03
41 -0.190694 -3.905988 3.852253 0.3190261E+03
42 3.864889 -0.147316 -3.843144 0.3191142E+03
43 -0.290294 3.705111 -3.794130 0.3191548E+03
44 0.184314 3.920150 3.809748 0.3190215E+03
45 3.893835 -3.852368 -0.189024 0.3190286E+03
46 3.848888 3.872242 0.157291 0.3190246E+03
47 -3.808892 3.768788 -0.285583 0.3191318E+03
48 -3.992979 -3.741547 0.181376 0.3190287E+03
49 -3.928996 0.501553 -3.597693 0.3191143E+03
50 -3.887291 -0.178631 3.879219 0.3190250E+03
51 3.854556 0.186864 3.896879 0.3190257E+03
52 1.161771 -2.344658 -1.986266 0.4353059E+00
53 -0.638675 -3.425007 -1.370125 0.4474487E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 2.354558 -0.008958 0.029091 0.3731720E-02 0.1470954E-01 0.8945308E-04 0.4205934E+00 -0.2564072E+00 0.2709371E-02 -0.1741357E-02 0.9680146E-03
59 -2.352639 -0.013313 0.047654 0.4970175E-02 0.2017671E-01 0.1841233E-03 0.4943664E+00 -0.3883734E+00 0.3778397E-02 -0.2512617E-02 0.1265781E-02
84 -1.152578 -1.138956 1.206907 0.4814003E-02 0.1715277E-01 0.1078802E-03 0.5513866E+00 -0.1440295E+00 0.3252870E-02 -0.2217548E-02 0.1035322E-02
87 1.127030 1.086663 1.114188 0.4126321E-02 0.1488178E-01 0.8161160E-04 0.4915451E+00 -0.6476087E-01 0.2785091E-02 -0.1849737E-02 0.9353538E-03
93 -1.143737 1.120525 -1.115490 0.5381211E-02 0.2133515E-01 0.1644077E-03 0.5337248E+00 -0.2286284E+00 0.4030322E-02 -0.2726855E-02 0.1303467E-02
95 -1.978109 1.970970 1.978522 0.1147616E-01 0.4862453E-01 0.1071934E-02 0.8274692E+00 -0.8540688E+00 0.9780558E-02 -0.7404985E-02 0.2375573E-02
104 0.003860 -0.025594 2.408166 0.3718713E-02 0.1441963E-01 0.9018694E-04 0.4265601E+00 -0.1833791E+00 0.2659556E-02 -0.1714205E-02 0.9453507E-03
106 -0.055656 -2.480120 -0.089193 0.3385475E-02 0.1299899E-01 0.7909097E-04 0.4046408E+00 -0.2150187E+00 0.2385661E-02 -0.1521575E-02 0.8640855E-03
112 0.007969 2.294257 0.025043 0.4336008E-02 0.1746490E-01 0.1291560E-03 0.4549152E+00 -0.2876093E+00 0.3241861E-02 -0.2117496E-02 0.1124365E-02
120 -0.378717 -0.756019 -2.823763 0.3225300E-02 0.1263253E-01 0.1014399E-03 0.3840663E+00 -0.6589070E+00 0.2307578E-02 -0.1457022E-02 0.8505557E-03
146 1.039678 -1.151802 -1.205049 0.4252500E-02 0.1627851E-01 0.1235980E-03 0.4725043E+00 -0.6026844E+00 0.3033571E-02 -0.1997515E-02 0.1036056E-02
151 1.908864 1.924474 -1.922967 0.1175703E-01 0.5268015E-01 0.1171926E-02 0.7951742E+00 -0.7202535E+00 0.1052544E-01 -0.7880837E-02 0.2644600E-02
158 1.936723 -1.976124 1.931471 0.1104123E-01 0.4349665E-01 0.8216605E-03 0.8673341E+00 -0.8229352E+00 0.8821364E-02 -0.6768565E-02 0.2052799E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.654838 -1.710945 0.560544 0.7852095E-02 0.2820255E-01 0.6589592E-03 0.7579387E+00 -0.1490722E+01 0.5591083E-02 -0.4131529E-02 0.1459554E-02
56 -1.746750 -0.536634 0.566960 0.8629624E-02 0.3173788E-01 0.8390112E-03 0.7882943E+00 -0.1497655E+01 0.6332096E-02 -0.4729722E-02 0.1602374E-02
60 -1.698013 0.520092 -0.517122 0.9746401E-02 0.3772778E-01 0.1233585E-02 0.8122550E+00 -0.1551297E+01 0.7564820E-02 -0.5697696E-02 0.1867124E-02
62 -0.598366 -0.594305 1.733627 0.7214620E-02 0.2645778E-01 0.5398224E-03 0.7015881E+00 -0.1406940E+01 0.5183066E-02 -0.3751687E-02 0.1431379E-02
65 -3.008940 -0.281667 -0.275996 0.5690269E-02 0.2246268E-01 0.4420078E-03 0.5563818E+00 -0.1515871E+01 0.4264523E-02 -0.2913376E-02 0.1351147E-02
67 -2.294881 -1.457364 -1.075609 0.2787143E-01 0.1094783E+00 0.1468313E-01 0.1612688E+01 -0.2502620E+01 0.2560282E-01 -0.2383606E-01 0.1766761E-02
68 -3.002789 0.227726 0.266743 0.6022064E-02 0.2425873E-01 0.6365067E-03 0.5662228E+00 -0.2354192E+01 0.4615449E-02 -0.3166215E-02 0.1449234E-02
75 -1.850400 -1.782680 1.847198 0.1117175E-01 0.5002037E-01 0.1662923E-02 0.7691334E+00 -0.1245773E+01 0.9939742E-02 -0.7374392E-02 0.2565350E-02
79 -2.058951 2.058272 2.054996 0.1150722E-01 0.4918046E-01 0.1350470E-02 0.8218096E+00 -0.1102756E+01 0.9880785E-02 -0.7466453E-02 0.2414331E-02
80 0.044664 -0.056498 3.086771 0.4475953E-02 0.1675447E-01 0.3427638E-03 0.4999866E+00 -0.5262095E+01 0.3141453E-02 -0.2094290E-02 0.1047164E-02
81 -0.213825 -2.323155 -1.188796 0.7028685E-02 0.2713508E-01 0.7419762E-03 0.6549461E+00 -0.1838519E+01 0.5263013E-02 -0.3742257E-02 0.1520756E-02
88 0.054375 -3.040600 0.032765 0.3767787E-02 0.1419887E-01 0.1937882E-03 0.4427615E+00 -0.1747504E+01 0.2628425E-02 -0.1707132E-02 0.9212929E-03
92 -1.763348 1.728925 -1.740010 0.1198221E-01 0.5895737E-01 0.2327987E-02 0.7333363E+00 -0.1263672E+01 0.1162771E-01 -0.8516079E-02 0.3111631E-02
94 -0.577957 1.640059 -0.537053 0.8562204E-02 0.3319801E-01 0.8822654E-03 0.7438358E+00 -0.1447627E+01 0.6561913E-02 -0.4824323E-02 0.1737590E-02
98 -0.587627 0.496746 -1.653451 0.9429385E-02 0.3724407E-01 0.1175089E-02 0.7786847E+00 -0.1519322E+01 0.7415736E-02 -0.5520455E-02 0.1895281E-02
99 -0.337626 -0.586183 -3.188695 0.3368274E-02 0.1300841E-01 0.1404919E-03 0.4009294E+00 -0.1441062E+01 0.2385379E-02 -0.1518656E-02 0.8667237E-03
100 -0.404289 -0.967698 -2.799247 0.3243877E-02 0.1259974E-01 0.1100581E-03 0.3887696E+00 -0.1190185E+01 0.2304057E-02 -0.1458178E-02 0.8458785E-03
101 0.521192 1.700830 0.519163 0.7180823E-02 0.2692384E-01 0.5563714E-03 0.6840688E+00 -0.1404248E+01 0.5254714E-02 -0.3778467E-02 0.1476247E-02
103 0.403451 -0.788786 -1.820518 0.5725981E-02 0.2196884E-01 0.5045719E-03 0.5748518E+00 -0.2058556E+01 0.4187674E-02 -0.2883138E-02 0.1304535E-02
105 -1.139597 1.374295 2.219685 0.2471284E-01 0.9169356E-01 0.1218704E-01 0.1575718E+01 -0.6564163E+01 0.2130239E-01 -0.1968140E-01 0.1620995E-02
109 2.171546 -1.071560 1.404213 0.2246746E-01 0.8115052E-01 0.8663101E-02 0.1519073E+01 -0.3286778E+01 0.1866148E-01 -0.1703534E-01 0.1626145E-02
111 -2.239652 1.055867 1.466707 0.2389133E-01 0.8839045E-01 0.9201232E-02 0.1545047E+01 -0.2300167E+01 0.2042205E-01 -0.1874649E-01 0.1675561E-02
113 -1.055143 2.199036 1.427676 0.2498454E-01 0.9443087E-01 0.1092456E-01 0.1558182E+01 -0.2536829E+01 0.2186933E-01 -0.2013095E-01 0.1738386E-02
117 -0.168364 3.024375 0.165472 0.5456400E-02 0.2156633E-01 0.5182692E-03 0.5403569E+00 -0.2565067E+01 0.4079951E-02 -0.2768320E-02 0.1311631E-02
121 1.070294 -2.248918 1.346911 0.2424334E-01 0.8943217E-01 0.1122675E-01 0.1564732E+01 -0.4714552E+01 0.2073609E-01 -0.1911413E-01 0.1621955E-02
123 0.322185 -1.440535 -1.780989 0.5531929E-02 0.2134209E-01 0.4489955E-03 0.5586895E+00 -0.1820267E+01 0.4053832E-02 -0.2772141E-02 0.1281691E-02
124 0.543387 0.522296 1.726145 0.6878990E-02 0.2556128E-01 0.4998411E-03 0.6707669E+00 -0.1400497E+01 0.4974616E-02 -0.3558912E-02 0.1415704E-02
133 0.139727 3.009522 -0.137874 0.5509939E-02 0.2173507E-01 0.5744622E-03 0.5449584E+00 -0.4766293E+01 0.4116042E-02 -0.2798315E-02 0.1317727E-02
136 1.710047 -0.586727 -0.555776 0.7185268E-02 0.2742387E-01 0.5759598E-03 0.6722892E+00 -0.1400354E+01 0.5338843E-02 -0.3821720E-02 0.1517124E-02
138 1.715913 0.529672 0.553549 0.6539329E-02 0.2409921E-01 0.4414239E-03 0.6538813E+00 -0.1393229E+01 0.4673120E-02 -0.3321437E-02 0.1351683E-02
139 2.036259 2.067103 -2.068119 0.1191672E-01 0.5395153E-01 0.1715132E-02 0.7940914E+00 -0.1154084E+01 0.1077702E-01 -0.8066164E-02 0.2710859E-02
141 0.452592 -1.748341 -0.722895 0.6480225E-02 0.2448041E-01 0.5522398E-03 0.6340322E+00 -0.1650213E+01 0.4726792E-02 -0.3333481E-02 0.1393310E-02
144 1.400850 1.019674 -2.203079 0.2645520E-01 0.1018542E+00 0.1340757E-01 0.1589104E+01 -0.3003608E+01 0.2371975E-01 -0.2197594E-01 0.1743811E-02
148 1.397723 -1.076573 2.175946 0.2308056E-01 0.8423649E-01 0.9445893E-02 0.1530583E+01 -0.3477609E+01 0.1941154E-01 -0.1776395E-01 0.1647586E-02
155 1.818707 1.820060 1.811046 0.1098899E-01 0.4873331E-01 0.1583375E-02 0.7680394E+00 -0.1249985E+01 0.9681763E-02 -0.7180200E-02 0.2501563E-02
157 1.942476 -1.741744 -1.820710 0.1440432E-01 0.6552817E-01 0.3545939E-02 0.8967539E+00 -0.1488469E+01 0.1336980E-01 -0.1035757E-01 0.3012237E-02
159 2.033702 -2.076158 2.025518 0.1109058E-01 0.4404283E-01 0.1097597E-02 0.8629683E+00 -0.1117910E+01 0.8924120E-02 -0.6837533E-02 0.2086587E-02
160 1.448574 2.174530 -1.017138 0.2311551E-01 0.8588608E-01 0.8104136E-02 0.1504976E+01 -0.2027788E+01 0.1970003E-01 -0.1792855E-01 0.1771487E-02
166 2.158226 1.404231 -1.073807 0.2451934E-01 0.9248198E-01 0.1153165E-01 0.1541951E+01 -0.3668732E+01 0.2135544E-01 -0.1959039E-01 0.1765052E-02
168 3.103804 -0.096648 0.117432 0.4765498E-02 0.1818795E-01 0.3884126E-03 0.5113009E+00 -0.3320335E+01 0.3418805E-02 -0.2290622E-02 0.1128183E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.304713 0.173726 -3.171085 0.2150777E+00 0.7959866E+00 0.2478868E+01 0.6683948E+01 0.1745597E-01 0.3543450E+00 -0.5096933E+00 -0.1553483E+00
58 -3.082283 -2.004825 -0.900896 0.1011561E+00 0.4172406E+00 0.5449261E+00 0.3626994E+01 0.2340667E-01 0.1325955E+00 -0.1608808E+00 -0.2828534E-01
61 -1.775934 1.710465 0.554331 0.4694809E-01 0.1854114E+00 0.8526387E-01 0.2270771E+01 0.2823399E-01 0.4844469E-01 -0.5053652E-01 -0.2091832E-02
63 -3.258869 3.190338 -0.091573 0.2182775E+00 0.8105298E+00 0.2559539E+01 0.6727587E+01 0.6390446E-02 0.3622928E+00 -0.5219532E+00 -0.1596604E+00
64 -3.061312 -0.902445 -2.109140 0.1551464E+00 0.5850859E+00 0.1245458E+01 0.5275900E+01 0.3508632E-01 0.2261333E+00 -0.3059951E+00 -0.7986179E-01
66 -3.010305 0.057953 0.086879 0.6084445E-02 0.2345691E-01 0.8045177E-03 0.5957225E+00 0.1425368E+01 0.4491727E-02 -0.3119226E-02 0.1372500E-02
69 -3.277785 -0.051917 3.306959 0.1952055E+00 0.7409636E+00 0.2054866E+01 0.6108992E+01 0.3125204E-02 0.3120998E+00 -0.4389587E+00 -0.1268589E+00
70 -2.783847 0.512821 -1.833993 0.8399273E-01 0.3512757E+00 0.3543394E+00 0.3160103E+01 0.8621370E-02 0.1047988E+00 -0.1217786E+00 -0.1697983E-01
71 -3.060458 0.891323 2.057158 0.9378714E-01 0.3888878E+00 0.4618467E+00 0.3430528E+01 0.9311170E-02 0.1204017E+00 -0.1435815E+00 -0.2317979E-01
72 -1.753123 0.514986 1.784723 0.4119478E-01 0.1729884E+00 0.7245453E-01 0.1957341E+01 0.2709991E-01 0.4293961E-01 -0.4263213E-01 0.3074799E-03
73 -3.359801 -3.195559 0.058157 0.1955152E+00 0.7490261E+00 0.2080128E+01 0.6059224E+01 0.1884171E-02 0.3139425E+00 -0.4406286E+00 -0.1266860E+00
74 -0.297624 -1.215920 -3.494846 0.4200430E-02 0.1507539E-01 0.4067646E-03 0.4998437E+00 0.1641933E+00 0.2826538E-02 -0.1884228E-02 0.9423101E-03
76 -2.882831 -1.801618 0.591821 0.1285211E+00 0.5436123E+00 0.9359373E+00 0.4149042E+01 0.1375537E-01 0.1845800E+00 -0.2332569E+00 -0.4867689E-01
77 -2.805299 1.788528 -0.518328 0.1754835E+00 0.7233303E+00 0.1740988E+01 0.5240068E+01 0.1995550E-01 0.2784842E+00 -0.3761359E+00 -0.9765165E-01
78 -3.084844 2.025457 0.884775 0.1608636E+00 0.6182407E+00 0.1361547E+01 0.5303370E+01 0.3943855E-01 0.2396551E+00 -0.3247500E+00 -0.8509491E-01
82 -1.819320 0.489958 -2.820091 0.1336698E+00 0.5518848E+00 0.9793522E+00 0.4363354E+01 0.1591993E-01 0.1923170E+00 -0.2466628E+00 -0.5434580E-01
83 -2.224861 -0.818836 -3.328634 0.2172455E+00 0.8455035E+00 0.2624318E+01 0.6398561E+01 0.3211852E-02 0.3663341E+00 -0.5212924E+00 -0.1549583E+00
85 -1.854905 -0.604097 2.916389 0.1363490E+00 0.5709053E+00 0.1053072E+01 0.4359822E+01 0.1294381E-01 0.1988611E+00 -0.2549959E+00 -0.5613479E-01
86 -2.035927 0.886440 3.090644 0.1243128E+00 0.5032280E+00 0.8294670E+00 0.4240087E+01 0.1220030E-01 0.1727768E+00 -0.2197465E+00 -0.4696977E-01
89 -2.066243 -3.161611 -0.777844 0.1126491E+00 0.4393224E+00 0.6574646E+00 0.4121379E+01 0.8764566E-01 0.1486626E+00 -0.1874947E+00 -0.3883205E-01
90 -1.903010 -2.839483 0.618571 0.1311900E+00 0.5468369E+00 0.9687389E+00 0.4268315E+01 0.2772220E-01 0.1883925E+00 -0.2400758E+00 -0.5168327E-01
91 -0.535046 1.747012 1.755872 0.4001242E-01 0.1692509E+00 0.6837284E-01 0.1905784E+01 0.1700595E-01 0.4164829E-01 -0.4098387E-01 0.6644225E-03
96 -1.825522 -1.746977 -0.531672 0.4850548E-01 0.2031497E+00 0.1067005E+00 0.2188341E+01 0.1723988E-01 0.5238165E-01 -0.5397588E-01 -0.1594225E-02
97 -1.805151 -0.591608 -1.808833 0.5112648E-01 0.2010389E+00 0.1060692E+00 0.2414031E+01 0.3249725E-01 0.5372790E-01 -0.5719609E-01 -0.3468182E-02
102 -0.854113 -3.490855 -1.378804 0.3210985E+00 -0.1603583E+01 0.5580136E+01 -0.6470218E+01 0.1043444E-02 0.1650500E+00 -0.7309956E+00 -0.5659456E+00
107 -0.631881 -2.863166 1.873146 0.1254894E+00 0.5338513E+00 0.8945993E+00 0.4060109E+01 0.6348633E-02 0.1792875E+00 -0.2251121E+00 -0.4582466E-01
108 0.099762 -1.998655 -1.169238 0.7547311E-02 0.2923923E-01 0.1353926E-02 0.6843858E+00 0.3762381E+00 0.5706993E-02 -0.4104179E-02 0.1602815E-02
110 -0.878556 2.058303 3.062486 0.1208031E+00 0.4912945E+00 0.7842067E+00 0.4140648E+01 0.9818656E-02 0.1666440E+00 -0.2104643E+00 -0.4382036E-01
114 -0.566539 2.764368 -1.795720 0.1479315E+00 0.6118061E+00 0.1207796E+01 0.4660516E+01 0.1902707E-01 0.2207732E+00 -0.2885948E+00 -0.6782166E-01
115 -0.874374 3.054123 1.983473 0.1075755E+00 0.4388905E+00 0.6144630E+00 0.3820436E+01 0.1033453E-01 0.1430131E+00 -0.1763036E+00 -0.3329050E-01
116 0.515867 1.697117 -1.731590 0.5139860E-01 0.2033279E+00 0.1065144E+00 0.2408066E+01 0.1275928E-01 0.5428910E-01 -0.5774624E-01 -0.3457136E-02
118 0.231632 -1.051089 -1.966947 0.5895337E-02 0.2250324E-01 0.7531326E-03 0.5891364E+00 0.3338151E+00 0.4302934E-02 -0.2980059E-02 0.1322875E-02
119 -0.582012 -0.513327 -0.517851 0.1840160E+00 0.4788459E+00 0.1248822E+01 0.8567290E+01 0.2520863E-01 0.2507415E+00 -0.3817715E+00 -0.1310300E+00
122 -0.528710 0.438718 0.454148 0.1743976E+00 0.4429979E+00 0.1096150E+01 0.8467967E+01 0.5810669E-02 0.2301368E+00 -0.3495241E+00 -0.1193873E+00
125 -0.059372 -3.308060 3.270026 0.1959380E+00 0.7421460E+00 0.2069304E+01 0.6137456E+01 0.2569601E-02 0.3134780E+00 -0.4414195E+00 -0.1279415E+00
126 0.014757 -3.320151 -1.344897 0.2800396E-01 0.8611045E-01 0.2957121E-01 0.2066600E+01 0.1886077E-01 0.2176657E-01 -0.2200553E-01 -0.2389558E-03
127 -0.565019 1.768949 -2.751367 0.1353175E+00 0.5722120E+00 0.1019368E+01 0.4295159E+01 0.1153192E-01 0.1977746E+00 -0.2524961E+00 -0.5472156E-01
128 -0.105816 3.161647 -3.210259 0.2211896E+00 0.8261810E+00 0.2648382E+01 0.6747547E+01 0.1474802E-02 0.3699758E+00 -0.5334063E+00 -0.1634305E+00
129 0.046234 3.011485 -0.045314 0.5516424E-02 0.2142088E-01 0.6280637E-03 0.5540367E+00 0.4705831E+01 0.4064645E-02 -0.2774070E-02 0.1290575E-02
130 0.491904 -1.779455 1.736155 0.4038451E-01 0.1690585E+00 0.6900273E-01 0.1937614E+01 0.1747567E-01 0.4182519E-01 -0.4138573E-01 0.4394517E-03
131 0.591109 1.863771 2.862767 0.1294986E+00 0.5429628E+00 0.9448721E+00 0.4206797E+01 0.1717461E-01 0.1856661E+00 -0.2355914E+00 -0.4992536E-01
132 0.830248 3.017104 -2.016337 0.1606522E+00 0.6246720E+00 0.1366856E+01 0.5237275E+01 0.4363664E-01 0.2404278E+00 -0.3246876E+00 -0.8425979E-01
134 0.577165 2.862249 1.824710 0.1261146E+00 0.5333650E+00 0.9001472E+00 0.4097615E+01 0.1602245E-01 0.1799577E+00 -0.2265741E+00 -0.4661643E-01
135 0.051896 3.307323 3.241704 0.1948136E+00 0.7384475E+00 0.2044351E+01 0.6109311E+01 0.3308772E-02 0.3110498E+00 -0.4374878E+00 -0.1264379E+00
137 0.410739 0.424003 -0.509130 0.1751400E+00 0.4435390E+00 0.1107538E+01 0.8517726E+01 0.2919105E-02 0.2313375E+00 -0.3517902E+00 -0.1204527E+00
140 0.845570 -3.097316 2.001005 0.1114363E+00 0.4523838E+00 0.6570407E+00 0.3930825E+01 0.6382119E-02 0.1494907E+00 -0.1858855E+00 -0.3639475E-01
142 0.857879 -2.053427 3.058412 0.1232896E+00 0.5029163E+00 0.8227324E+00 0.4184671E+01 0.1100143E-01 0.1715085E+00 -0.2172879E+00 -0.4577943E-01
143 0.845828 1.987262 -3.003934 0.1438999E+00 0.5642469E+00 0.1081548E+01 0.4825899E+01 0.6141813E-01 0.2074994E+00 -0.2739371E+00 -0.6643771E-01
145 1.997450 3.029832 -0.872982 0.9482765E-01 0.3938756E+00 0.4744445E+00 0.3449947E+01 0.6023928E-02 0.1222647E+00 -0.1460605E+00 -0.2379578E-01
147 0.402247 -0.518924 0.431499 0.1789920E+00 0.4622217E+00 0.1177106E+01 0.8475240E+01 0.9234255E-03 0.2402636E+00 -0.3649718E+00 -0.1247082E+00
149 1.234823 -1.943447 -2.369259 0.4716114E-01 0.1289784E+00 0.9223735E-01 0.3289047E+01 0.5473666E-02 0.3917206E-01 -0.4609953E-01 -0.6927468E-02
150 1.730158 -1.776063 0.527032 0.4001986E-01 0.1677576E+00 0.6747283E-01 0.1923344E+01 0.2085589E-01 0.4140359E-01 -0.4086777E-01 0.5358212E-03
152 1.740607 0.477366 -1.774450 0.3965836E-01 0.1536370E+00 0.5592586E-01 0.2068594E+01 0.2590710E-01 0.3884836E-01 -0.3928747E-01 -0.4391082E-03
153 1.851072 0.596615 2.879043 0.1245794E+00 0.5266970E+00 0.8747204E+00 0.4065643E+01 0.1547842E-01 0.1770063E+00 -0.2223383E+00 -0.4533201E-01
154 1.743431 1.715533 -0.525456 0.3599379E-01 0.1500763E+00 0.5232114E-01 0.1801691E+01 0.3212810E-01 0.3627901E-01 -0.3503895E-01 0.1240059E-02
156 1.889835 -2.841732 -0.628498 0.1119049E+00 0.4395268E+00 0.6483021E+00 0.4074204E+01 0.9711766E-01 0.1478679E+00 -0.1858541E+00 -0.3798618E-01
161 1.842861 2.844891 0.576514 0.1299646E+00 0.5494338E+00 0.9577809E+00 0.4182212E+01 0.1701416E-01 0.1873160E+00 -0.2372735E+00 -0.4995754E-01
162 2.026482 -0.880236 3.070081 0.1241888E+00 0.5038608E+00 0.8325154E+00 0.4227722E+01 0.8028256E-02 0.1727344E+00 -0.2195037E+00 -0.4676924E-01
163 1.910073 -0.594458 -2.894778 0.2052520E+00 0.7969829E+00 0.2317736E+01 0.6175086E+01 0.1385456E-01 0.3378904E+00 -0.4765351E+00 -0.1386447E+00
164 1.725286 -0.545107 1.750536 0.3346881E-01 0.1378457E+00 0.4320375E-01 0.1737615E+01 0.1864815E-01 0.3295441E-01 -0.3144738E-01 0.1507028E-02
165 2.006180 0.826371 -3.036267 0.1128519E+00 0.4332055E+00 0.6249221E+00 0.4192122E+01 0.2261705E-01 0.1478697E+00 -0.1874380E+00 -0.3956832E-01
167 2.021619 -3.098090 0.853004 0.1359538E+00 0.5449053E+00 0.1002920E+01 0.4545807E+01 0.2336179E-01 0.1940273E+00 -0.2518283E+00 -0.5780099E-01
169 3.030584 2.020547 -0.881863 0.1248139E+00 0.5082890E+00 0.8453000E+00 0.4226108E+01 0.1872187E-01 0.1742183E+00 -0.2213644E+00 -0.4714609E-01
170 2.874897 -1.832068 -0.580364 0.9734762E-01 0.4168432E+00 0.5194795E+00 0.3405514E+01 0.1643635E-01 0.1286224E+00 -0.1530340E+00 -0.2441162E-01
171 2.875889 0.591519 1.872203 0.1173337E+00 0.4976730E+00 0.7720926E+00 0.3893803E+01 0.2092767E-01 0.1636889E+00 -0.2029595E+00 -0.3927061E-01
172 3.064831 -0.860570 2.035342 0.1181026E+00 0.4806946E+00 0.7489885E+00 0.4075456E+01 0.3491036E-02 0.1617428E+00 -0.2033120E+00 -0.4156918E-01
173 3.276894 -0.063362 -3.273165 0.2159232E+00 0.7932050E+00 0.2482418E+01 0.6751389E+01 0.1285122E-01 0.3553356E+00 -0.5123700E+00 -0.1570344E+00
174 2.872776 -0.588273 -1.862412 0.1596753E+00 0.6360940E+00 0.1386138E+01 0.5091213E+01 0.1848363E-01 0.2409528E+00 -0.3228820E+00 -0.8192925E-01
175 3.268419 0.049468 3.305516 0.1967396E+00 0.7379851E+00 0.2072108E+01 0.6214199E+01 0.2018682E-02 0.3140803E+00 -0.4436643E+00 -0.1295840E+00
176 3.019826 0.839394 -2.060441 0.1220702E+00 0.4903013E+00 0.7660962E+00 0.4221817E+01 0.1309296E-01 0.1679653E+00 -0.2133553E+00 -0.4538999E-01
177 3.295905 -3.276949 -0.034361 0.1965568E+00 0.7443110E+00 0.2082542E+01 0.6151847E+01 0.3807280E-02 0.3148388E+00 -0.4435999E+00 -0.1287611E+00
178 2.883186 1.840997 0.607041 0.1385261E+00 0.5790311E+00 0.1089558E+01 0.4413644E+01 0.1430448E-01 0.2029901E+00 -0.2612223E+00 -0.5823229E-01
179 3.073699 -2.030492 0.876877 0.1313452E+00 0.5335590E+00 0.9395697E+00 0.4383167E+01 0.1839479E-01 0.1863714E+00 -0.2393531E+00 -0.5298167E-01
180 3.272291 3.264147 0.046266 0.1954172E+00 0.7374278E+00 0.2049776E+01 0.6149384E+01 0.3473411E-02 0.3118516E+00 -0.4393462E+00 -0.1274946E+00
181 -2.857410 -0.557135 1.867873 0.1254514E+00 0.5280450E+00 0.8834256E+00 0.4102683E+01 0.1770328E-01 0.1782742E+00 -0.2245372E+00 -0.4626297E-01
182 -1.839046 2.761345 -0.549856 0.1170411E+00 0.4814393E+00 0.7251582E+00 0.4008382E+01 0.8030911E-02 0.1606479E+00 -0.2009360E+00 -0.4028809E-01
183 -2.047650 3.015442 0.835785 0.1431965E+00 0.5626422E+00 0.1068410E+01 0.4800296E+01 0.3114953E-01 0.2063091E+00 -0.2719576E+00 -0.6564853E-01
184 -0.607094 -1.872461 2.894190 0.1181817E+00 0.4965903E+00 0.7770539E+00 0.3949405E+01 0.1950615E-01 0.1644832E+00 -0.2048189E+00 -0.4033565E-01
185 1.181123 -2.511258 -1.833002 0.3095385E+00 -0.1506413E+01 0.5160636E+01 -0.6479282E+01 0.4608522E-02 0.1556176E+00 -0.6878385E+00 -0.5322209E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 130 1 13 2.447431 2.449433 31
2 184 1 24 2.007145 2.007296 24
3 107 1 26 1.982799 1.982993 26
4 142 1 33 1.998445 1.998704 29
5 140 1 39 2.038455 2.038679 28
6 125 1 41 1.820876 1.820880 24
7 147 2 13 1.715842 1.715860 23
8 119 2 14 1.703384 1.703435 23
9 137 2 15 1.726106 1.726127 23
10 122 2 16 1.727541 1.727549 22
11 116 3 15 2.359008 2.360704 31
12 127 3 23 1.953692 1.954146 27
13 114 3 25 1.921238 1.921771 28
14 143 3 34 1.942001 1.942531 27
15 132 3 40 1.899246 1.899633 28
16 128 3 43 1.773975 1.773983 25
17 91 4 16 2.447723 2.449903 32
18 131 4 22 1.971475 1.971649 28
19 134 4 27 1.981613 1.981784 27
20 110 4 35 2.007515 2.007749 27
21 115 4 38 2.052262 2.052495 27
22 135 4 44 1.822997 1.822999 23
23 150 5 13 2.450637 2.452747 29
24 170 5 18 2.080527 2.080839 25
25 156 5 28 2.045451 2.045990 25
26 179 5 29 1.973421 1.973669 25
27 167 5 39 1.960417 1.960663 25
28 177 5 45 1.819710 1.819719 22
29 154 6 15 2.494155 2.496270 29
30 178 6 20 1.944848 1.945037 25
31 161 6 27 1.970109 1.970293 26
32 169 6 31 1.994497 1.994761 27
33 145 6 40 2.099284 2.099520 27
34 180 6 46 1.821885 1.821890 23
35 61 7 16 2.396508 2.398171 30
36 77 7 19 1.855729 1.856112 26
37 182 7 25 2.014018 2.014372 24
38 78 7 32 1.898929 1.899259 26
39 183 7 38 1.945370 1.945851 25
40 63 7 47 1.779235 1.779248 24
41 96 8 14 2.370410 2.373010 29
42 76 8 17 1.974408 1.974587 28
43 90 8 26 1.966948 1.967119 28
44 58 8 30 2.074519 2.074790 29
45 89 8 37 2.044825 2.045257 27
46 73 8 48 1.821369 1.821381 24
47 97 9 14 2.353750 2.356076 29
48 70 9 19 2.148219 2.148545 28
49 82 9 23 1.959014 1.959447 27
50 64 9 30 1.914372 1.914828 26
51 83 9 36 1.780274 1.780304 24
52 57 9 49 1.785585 1.785603 24
53 72 10 16 2.439752 2.441663 31
54 181 10 17 1.984969 1.985137 23
55 85 10 24 1.950890 1.951089 27
56 71 10 32 2.103841 2.104089 28
57 86 10 35 1.996615 1.996867 27
58 69 10 50 1.822233 1.822240 27
59 164 11 13 2.526233 2.528328 29
60 171 11 20 2.009390 2.009555 25
61 153 11 22 1.986179 1.986352 24
62 172 11 29 2.015345 2.015599 24
63 162 11 33 1.995813 1.996053 26
64 175 11 51 1.819512 1.819513 22
65 152 12 15 2.465573 2.467031 29
66 174 12 18 1.894673 1.894932 25
67 163 12 21 1.805089 1.805295 26
68 176 12 31 2.009338 2.009772 25
69 165 12 34 2.040079 2.040503 25
70 173 12 42 1.783776 1.783798 22
71 118 14 21 3.237418 3.260961 35
72 108 14 28 3.146000 3.152773 33
73 66 17 19 3.227972 3.232626 35
74 74 21 36 3.347512 3.349044 35
75 149 21 52 1.686978 1.689291 24
76 129 25 27 3.285272 3.289466 35
77 185 28 52 1.006274 1.006326 18
78 126 28 53 1.914273 1.915870 27
79 102 37 53 0.995256 0.995312 18

Timing

Factor
Cpu 345230.84
System 873.82
Elapsed 348507.12


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