GENERAL INFO

Title: /Ta Ta09O27-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115914
Program: ADF 2019
Author: Buils, Jordi
Formula: O27Ta9
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 1.19
System 0.05
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.04
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -251.8151 eV
Kinetic Energy 294.4260 eV
Coulomb (Steric+OrbInt) Energy 35.4774 eV
XC Energy -320.9463 eV
Solvation -105.2246 eV
Total Bonding Energy -348.0825 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040516
Orthogonalized Fragments: 0.00029404414995
SCF: 0.00021599769878

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
-168.44899931 -202.73892159 -404.56672192 482.85853847

Quadrupole moment

XX YY ZZ XY XZ YZ
1324.41201491 -942.52676448 -1709.28438410 850.09952606 -1991.88285778 -2174.51154097

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.319041 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.736 40.127 157.565 246.429
Internal Energy (kcal.mol-1): 0.889 0.889 78.960 80.738
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 150.669 156.630
G (kJ.mol-1 // kcal.mol-1) -33552 // -8019.1

QTAIM

Geometry in the CP search

Atom x y z
O 5.137004 7.370294 10.879116
O 3.861971 4.917119 6.048192
O 8.523199 4.716280 8.126278
O 6.424092 5.994721 6.418938
O 5.277939 8.431565 7.096205
O 4.699864 7.313130 4.379787
O 6.321963 4.931636 10.180064
O 2.771325 7.347819 6.672182
O 3.708644 3.831194 9.846357
O 1.982147 5.071372 8.194004
O 5.373068 2.210601 12.362214
O 7.065355 7.228343 8.847191
O 6.067069 9.942694 9.556558
O 2.569668 6.202029 10.422106
O 4.516902 0.569902 9.135492
O 3.080480 2.339930 7.530524
O -0.312248 5.012436 10.307237
O 1.176345 2.634480 9.462797
O 2.843380 1.342312 11.333196
O 1.776231 -0.203523 8.961210
O 0.645159 7.811643 8.635151
O 4.519748 6.078792 8.491726
O 5.692703 3.721585 7.796760
O 3.422299 8.599329 9.138775
O 4.369608 4.814835 12.409084
O 1.836188 3.900369 11.959739
O 3.153259 2.425314 14.141507
Ta 4.641294 6.820498 6.116669
Ta 3.790156 4.057447 7.780301
Ta 5.422812 8.324432 9.077836
Ta 2.305116 7.112187 8.551771
Ta 4.557286 5.534135 10.687502
Ta 1.388873 4.377227 10.179718
Ta 2.823297 1.235499 9.355101
Ta 6.827855 5.338798 8.257749
Ta 3.637167 2.795000 12.423444

Total CPs

Type CP Number
3,-3 36
3,-1 54
3,+3 4
3,+1 23

CP type: (3,-3) Atom

CP # x y z rho
1 5.137004 7.370294 10.879116 0.3188913E+03
2 3.861971 4.917119 6.048192 0.3188911E+03
3 8.523199 4.716280 8.126278 0.3190637E+03
4 6.424092 5.994721 6.418938 0.3188640E+03
5 5.277939 8.431565 7.096205 0.3188609E+03
6 4.699864 7.313130 4.379787 0.3190701E+03
7 6.321963 4.931636 10.180064 0.3189023E+03
8 2.771325 7.347819 6.672182 0.3188686E+03
9 3.708644 3.831194 9.846357 0.3188480E+03
10 1.982147 5.071372 8.194004 0.3188013E+03
11 5.373068 2.210601 12.362214 0.3190254E+03
12 7.065355 7.228343 8.847191 0.3188641E+03
13 6.067069 9.942694 9.556558 0.3190701E+03
14 2.569668 6.202029 10.422106 0.3188014E+03
15 4.516902 0.569902 9.135492 0.3190254E+03
16 3.080480 2.339930 7.530524 0.3189233E+03
17 -0.312248 5.012436 10.307237 0.3190463E+03
18 1.176345 2.634480 9.462797 0.3188965E+03
19 2.843380 1.342312 11.333196 0.3187862E+03
20 1.776231 -0.203523 8.961210 0.3190245E+03
21 0.645159 7.811643 8.635151 0.3190845E+03
22 4.519748 6.078792 8.491726 0.3187846E+03
23 5.692703 3.721585 7.796760 0.3189022E+03
24 3.422299 8.599329 9.138775 0.3188686E+03
25 4.369608 4.814835 12.409084 0.3189232E+03
26 1.836188 3.900369 11.959739 0.3188967E+03
27 3.153259 2.425314 14.141507 0.3190242E+03
28 4.641294 6.820498 6.116669 0.3882647E+07
29 3.790156 4.057447 7.780301 0.3882646E+07
30 5.422812 8.324432 9.077836 0.3882647E+07
31 2.305116 7.112187 8.551771 0.3882647E+07
32 4.557286 5.534135 10.687502 0.3882646E+07
33 1.388873 4.377227 10.179718 0.3882647E+07
34 2.823297 1.235499 9.355101 0.3882647E+07
35 6.827855 5.338798 8.257749 0.3882647E+07
36 3.637167 2.795000 12.423444 0.3882647E+07

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
37 2.141616 6.040830 8.366389 0.9852010E-01 0.3898806E+00 0.4825514E+00 0.3714408E+01 0.2571256E-01 0.1253207E+00 -0.1531713E+00 -0.2785060E-01
39 2.562523 7.231079 7.555308 0.1392506E+00 0.5607406E+00 0.1057037E+01 0.4597407E+01 0.1761681E-01 0.2008715E+00 -0.2615578E+00 -0.6068632E-01
40 2.448500 6.631308 9.530002 0.9857244E-01 0.3899798E+00 0.4829110E+00 0.3716752E+01 0.2574382E-01 0.1253907E+00 -0.1532865E+00 -0.2789577E-01
42 2.907800 7.894862 8.863507 0.1393676E+00 0.5613175E+00 0.1059279E+01 0.4599116E+01 0.1771923E-01 0.2011181E+00 -0.2619068E+00 -0.6078873E-01
47 4.568868 2.484956 12.388699 0.1899940E+00 0.7461662E+00 0.1989983E+01 0.5798880E+01 0.9459912E-02 0.3046497E+00 -0.4227579E+00 -0.1181082E+00
50 4.672865 7.085118 5.184642 0.2034903E+00 0.7702853E+00 0.2232810E+01 0.6297975E+01 0.1811646E-02 0.3305158E+00 -0.4684603E+00 -0.1379445E+00
51 4.578971 6.436198 7.339929 0.3899906E-01 0.1559663E+00 0.5510138E-01 0.1981554E+01 0.3952508E-02 0.3887171E-01 -0.3875183E-01 0.1198754E-03
56 5.270539 7.814114 10.022856 0.1059138E+00 0.4304406E+00 0.5819215E+00 0.3795661E+01 0.2120199E-01 0.1398154E+00 -0.1720206E+00 -0.3220522E-01
57 1.966089 1.980649 9.415520 0.8192971E-01 0.3434344E+00 0.3391240E+00 0.3101023E+01 0.2009271E-01 0.1016140E+00 -0.1173694E+00 -0.1575539E-01
58 2.588168 4.102916 10.003170 0.4764456E-01 0.1916474E+00 0.9161625E-01 0.2251468E+01 0.1822178E-01 0.4991990E-01 -0.5192795E-01 -0.2008048E-02
61 2.846845 4.594595 8.004016 0.9443434E-01 0.3756203E+00 0.4386328E+00 0.3592643E+01 0.2172901E-01 0.1188313E+00 -0.1437575E+00 -0.2492621E-01
64 1.701274 4.743084 9.147224 0.7922745E-01 0.3159607E+00 0.2966537E+00 0.3187422E+01 0.1949079E-01 0.9462262E-01 -0.1102551E+00 -0.1563244E-01
68 3.732296 0.881912 9.235383 0.1898782E+00 0.7456047E+00 0.1987011E+01 0.5797354E+01 0.9491207E-02 0.3043731E+00 -0.4223449E+00 -0.1179719E+00
69 4.803862 3.889605 7.794176 0.1469815E+00 0.5828457E+00 0.1169200E+01 0.4839836E+01 0.2359335E-01 0.2146775E+00 -0.2836436E+00 -0.6896610E-01
70 3.829739 4.523171 6.864329 0.1455965E+00 0.5874643E+00 0.1157606E+01 0.4726610E+01 0.1664695E-01 0.2136072E+00 -0.2803482E+00 -0.6674109E-01
71 3.655437 7.094488 6.421462 0.1169443E+00 0.4730851E+00 0.7250183E+00 0.4073545E+01 0.1774332E-01 0.1591448E+00 -0.2000182E+00 -0.4087348E-01
73 5.341580 8.370190 8.028393 0.1263730E+00 0.5067133E+00 0.8509550E+00 0.4327873E+01 0.9425865E-03 0.1758268E+00 -0.2249753E+00 -0.4914851E-01
74 4.958413 7.166340 8.777537 0.3906929E-01 0.1562695E+00 0.5534250E-01 0.1983649E+01 0.4062232E-02 0.3896091E-01 -0.3885444E-01 0.1064640E-03
76 5.637709 5.722738 8.377200 0.4486684E-01 0.1803269E+00 0.7736043E-01 0.2164853E+01 0.4420337E-02 0.4632038E-01 -0.4755902E-01 -0.1238641E-02
77 7.737163 5.004977 8.187194 0.2009968E+00 0.7695987E+00 0.2192642E+01 0.6175387E+01 0.4437662E-03 0.3262902E+00 -0.4601807E+00 -0.1338905E+00
79 3.515491 5.881580 10.538822 0.9448818E-01 0.3758299E+00 0.4391709E+00 0.3594051E+01 0.2177318E-01 0.1189197E+00 -0.1438818E+00 -0.2496217E-01
80 4.232267 5.816413 6.089135 0.1060248E+00 0.4309338E+00 0.5833739E+00 0.3797945E+01 0.2116695E-01 0.1400166E+00 -0.1722997E+00 -0.3228313E-01
81 4.168409 5.107400 8.150067 0.6607112E-01 0.2685456E+00 0.1961167E+00 0.2770860E+01 0.7383026E-02 0.7576185E-01 -0.8438731E-01 -0.8625459E-02
83 4.537007 5.817025 9.547027 0.6623566E-01 0.2692524E+00 0.1972843E+00 0.2775066E+01 0.7378469E-02 0.7600845E-01 -0.8470380E-01 -0.8695350E-02
84 4.453124 5.143037 11.602499 0.1686977E+00 0.6800747E+00 0.1584217E+01 0.5218812E+01 0.4847490E-01 0.2612284E+00 -0.3524381E+00 -0.9120969E-01
86 1.284930 3.447434 9.795388 0.1605998E+00 0.6313036E+00 0.1405773E+01 0.5179446E+01 0.2897562E-01 0.2414590E+00 -0.3250922E+00 -0.8363314E-01
87 1.636687 4.122300 11.126579 0.1606500E+00 0.6313978E+00 0.1406642E+01 0.5181370E+01 0.2896663E-01 0.2415457E+00 -0.3252420E+00 -0.8369625E-01
88 2.262104 0.462613 9.144308 0.1954096E+00 0.7220432E+00 0.2016282E+01 0.6280002E+01 0.1881029E-01 0.3092752E+00 -0.4380397E+00 -0.1287644E+00
89 3.219630 2.031626 11.835778 0.1269172E+00 0.5137414E+00 0.8698062E+00 0.4299352E+01 0.7303764E-02 0.1776550E+00 -0.2268747E+00 -0.4921967E-01
90 2.839420 1.302931 10.402277 0.1272828E+00 0.5150318E+00 0.8749046E+00 0.4309188E+01 0.7616856E-02 0.1783123E+00 -0.2278667E+00 -0.4955439E-01
92 3.255722 2.569442 9.579015 0.2004109E-01 0.7287042E-01 0.9846344E-02 0.1398290E+01 0.1312536E+00 0.1639065E-01 -0.1456370E-01 0.1826951E-02
93 4.976646 7.667864 6.645602 0.1262924E+00 0.5064120E+00 0.8498203E+00 0.4325847E+01 0.7994295E-03 0.1756795E+00 -0.2247561E+00 -0.4907654E-01
94 4.364156 8.457817 9.106975 0.1170807E+00 0.4738056E+00 0.7271980E+00 0.4075256E+01 0.1773350E-01 0.1594209E+00 -0.2003904E+00 -0.4096950E-01
95 6.285848 7.734242 8.953833 0.1269811E+00 0.5133524E+00 0.8647134E+00 0.4306220E+01 0.3551542E-02 0.1776674E+00 -0.2269967E+00 -0.4932932E-01
96 6.942390 6.340315 8.569705 0.1252847E+00 0.5042612E+00 0.8383891E+00 0.4286682E+01 0.1796225E-02 0.1741105E+00 -0.2221557E+00 -0.4804521E-01
99 2.958269 1.821835 8.406177 0.8305843E-01 0.3438174E+00 0.3467976E+00 0.3169019E+01 0.4496997E-01 0.1027014E+00 -0.1194484E+00 -0.1674705E-01
100 3.449787 6.582969 8.518310 0.4364335E-01 0.1754626E+00 0.7353057E-01 0.2124672E+01 0.3290801E-02 0.4477713E-01 -0.4568861E-01 -0.9114732E-03
101 4.110309 4.641356 10.239255 0.1021033E+00 0.4126993E+00 0.5321399E+00 0.3724311E+01 0.1071221E-01 0.1328257E+00 -0.1624766E+00 -0.2965091E-01
102 5.493215 5.216016 10.406032 0.1468156E+00 0.5821274E+00 0.1166188E+01 0.4836698E+01 0.2370134E-01 0.2143368E+00 -0.2831418E+00 -0.6880497E-01
103 6.552171 5.129229 9.271744 0.1143919E+00 0.4626079E+00 0.6902514E+00 0.4015371E+01 0.1305302E-01 0.1544989E+00 -0.1933459E+00 -0.3884694E-01
104 6.220114 4.490686 8.014118 0.1144119E+00 0.4628392E+00 0.6907697E+00 0.4014531E+01 0.1318651E-01 0.1545600E+00 -0.1934101E+00 -0.3885017E-01
105 6.603872 5.689106 7.287884 0.1252583E+00 0.5042304E+00 0.8380880E+00 0.4285435E+01 0.1757110E-02 0.1740737E+00 -0.2220898E+00 -0.4801609E-01
106 2.005283 5.328200 10.300407 0.7896056E-01 0.3148844E+00 0.2943717E+00 0.3180380E+01 0.1923216E-01 0.9420791E-01 -0.1096947E+00 -0.1548680E-01
107 3.748468 3.944711 8.867966 0.1021679E+00 0.4130324E+00 0.5330024E+00 0.3725233E+01 0.1069453E-01 0.1329488E+00 -0.1626395E+00 -0.2969072E-01
108 4.016822 3.852531 12.406345 0.8300427E-01 0.3435253E+00 0.3462381E+00 0.3168267E+01 0.4435036E-01 0.1026034E+00 -0.1193254E+00 -0.1672205E-01
109 5.768600 9.192937 9.334463 0.2034671E+00 0.7702947E+00 0.2232472E+01 0.6296702E+01 0.1817901E-02 0.3304790E+00 -0.4683842E+00 -0.1379053E+00
110 3.378008 2.595628 13.345320 0.1953665E+00 0.7221516E+00 0.2015880E+01 0.6276752E+01 0.1879529E-01 0.3092239E+00 -0.4379098E+00 -0.1286860E+00
111 2.694564 3.377404 12.166915 0.8197025E-01 0.3436795E+00 0.3395490E+00 0.3101368E+01 0.2003000E-01 0.1016915E+00 -0.1174630E+00 -0.1577157E-01
112 3.410756 3.140097 7.656054 0.1687295E+00 0.6804118E+00 0.1585211E+01 0.5217866E+01 0.4865503E-01 0.2613310E+00 -0.3525591E+00 -0.9122807E-01
113 3.665758 3.352666 11.121725 0.2034545E-01 0.7418426E-01 0.1028939E-01 0.1408467E+01 0.1226396E+00 0.1671763E-01 -0.1488920E-01 0.1828434E-02
114 5.582055 6.380068 6.287839 0.1270557E+00 0.5135813E+00 0.8657423E+00 0.4308517E+01 0.3545014E-02 0.1777958E+00 -0.2271962E+00 -0.4940047E-01
115 0.476838 4.717397 10.248296 0.1957393E+00 0.7582449E+00 0.2091431E+01 0.5996993E+01 0.8571729E-02 0.3158404E+00 -0.4421196E+00 -0.1262792E+00
116 4.863045 6.511599 10.779727 0.1456133E+00 0.5875037E+00 0.1157771E+01 0.4727202E+01 0.1665800E-01 0.2136360E+00 -0.2803960E+00 -0.6676005E-01
117 1.414142 7.487960 8.596348 0.2048957E+00 0.7832887E+00 0.2283149E+01 0.6264877E+01 0.4845929E-02 0.3350151E+00 -0.4742080E+00 -0.1391929E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
38 5.922487 7.003707 7.650919 0.1215686E-01 0.4395377E-01 0.9280243E-03 0.1007672E+01 -0.9581919E+00 0.9171085E-02 -0.7353729E-02 0.1817356E-02
46 2.525784 2.855337 10.649728 0.1024190E-01 0.3487695E-01 0.4806490E-03 0.9543520E+00 -0.3358204E+00 0.7199695E-02 -0.5680153E-02 0.1519542E-02
52 3.978303 7.702494 7.810123 0.1225408E-01 0.4331467E-01 0.8576966E-03 0.1036205E+01 -0.8833425E+00 0.9089232E-02 -0.7349797E-02 0.1739436E-02
67 3.228937 5.316003 9.219375 0.1383586E-01 0.5461170E-01 0.1027202E-02 0.1006169E+01 -0.2875210E+00 0.1139147E-01 -0.9130024E-02 0.2261450E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
41 3.934603 7.814680 7.764782 0.1227402E-01 0.4497014E-01 0.1108499E-02 0.1000769E+01 -0.1087378E+01 0.9370220E-02 -0.7497904E-02 0.1872316E-02
43 5.319474 5.026134 8.166910 0.2700940E-01 0.8790991E-01 0.8916805E-02 0.1905901E+01 -0.2171618E+01 0.2163280E-01 -0.2128812E-01 0.3446779E-03
44 4.083459 7.363248 8.802459 0.2283971E-01 0.7137373E-01 0.6669365E-02 0.1775111E+01 -0.3140896E+01 0.1717464E-01 -0.1650584E-01 0.6687972E-03
45 3.292887 2.610406 10.555570 0.1417028E-01 0.4394344E-01 0.2647634E-02 0.1301217E+01 -0.5416182E+01 0.9706404E-02 -0.8426949E-02 0.1279455E-02
48 3.267080 2.665663 9.100467 0.1793985E-01 0.5923142E-01 0.3288435E-02 0.1430295E+01 -0.1674142E+01 0.1340184E-01 -0.1199582E-01 0.1406017E-02
49 5.739606 6.714155 8.674284 0.2319180E-01 0.7272051E-01 0.7097405E-02 0.1787230E+01 -0.3546126E+01 0.1753543E-01 -0.1689073E-01 0.6446990E-03
53 5.964671 7.029648 7.626613 0.1215842E-01 0.4469798E-01 0.1037381E-02 0.9911071E+00 -0.1036941E+01 0.9295516E-02 -0.7416538E-02 0.1878978E-02
54 4.898236 7.231353 7.804476 0.2207649E-01 0.6890807E-01 0.6412118E-02 0.1737373E+01 -0.3777485E+01 0.1647297E-01 -0.1571892E-01 0.7540473E-03
55 4.291211 5.729544 7.165846 0.2441881E-01 0.7735008E-01 0.6544518E-02 0.1831021E+01 -0.1989141E+01 0.1879291E-01 -0.1824831E-01 0.5446060E-03
59 2.593963 4.394759 9.257376 0.2637873E-01 0.8660260E-01 0.7819180E-02 0.1859968E+01 -0.1855550E+01 0.2114535E-01 -0.2064006E-01 0.5052966E-03
60 3.151634 3.578327 11.156295 0.1737530E-01 0.5547793E-01 0.2936493E-02 0.1447816E+01 -0.1714963E+01 0.1259307E-01 -0.1131665E-01 0.1276418E-02
62 2.141829 2.689309 10.836171 0.1094916E-01 0.4064022E-01 0.1085742E-02 0.9154303E+00 -0.1253511E+01 0.8323507E-02 -0.6486959E-02 0.1836548E-02
63 3.849368 3.782116 11.289777 0.1809428E-01 0.5972342E-01 0.3329436E-02 0.1438923E+01 -0.1665843E+01 0.1353463E-01 -0.1213840E-01 0.1396227E-02
65 2.830357 4.851111 10.156473 0.2635214E-01 0.8653639E-01 0.7797790E-02 0.1858264E+01 -0.1852895E+01 0.2112304E-01 -0.2061199E-01 0.5110549E-03
66 3.181345 5.791818 8.363371 0.2455066E-01 0.8032773E-01 0.7952950E-02 0.1779042E+01 -0.2543292E+01 0.1934239E-01 -0.1860285E-01 0.7395436E-03
72 5.409641 6.081244 7.427020 0.2317080E-01 0.7268345E-01 0.7082283E-02 0.1785443E+01 -0.3530967E+01 0.1752108E-01 -0.1687130E-01 0.6497796E-03
75 4.912906 6.925878 9.520965 0.2444726E-01 0.7746022E-01 0.6561044E-02 0.1831968E+01 -0.1988164E+01 0.1882273E-01 -0.1828041E-01 0.5423241E-03
78 2.743086 2.782571 9.593412 0.1722871E-01 0.5499079E-01 0.2878745E-02 0.1440161E+01 -0.1711440E+01 0.1246495E-01 -0.1118220E-01 0.1282751E-02
82 4.139432 4.952224 9.162451 0.2752421E-01 0.8438819E-01 0.9984645E-02 0.2048910E+01 -0.3641755E+01 0.2126902E-01 -0.2144100E-01 -0.1719757E-03
85 3.430715 6.271641 9.308550 0.2456199E-01 0.8030722E-01 0.7949109E-02 0.1780866E+01 -0.2541972E+01 0.1934355E-01 -0.1861030E-01 0.7332515E-03
91 3.747003 6.714874 7.524468 0.2281812E-01 0.7129935E-01 0.6652752E-02 0.1774166E+01 -0.3135872E+01 0.1715393E-01 -0.1648302E-01 0.6709100E-03
97 5.577515 5.521733 9.142846 0.2701468E-01 0.8794810E-01 0.8917126E-02 0.1905693E+01 -0.2168310E+01 0.2164144E-01 -0.2129585E-01 0.3455870E-03
98 2.109273 5.468291 9.437507 0.3326449E-01 0.1138405E+00 0.1614044E-01 0.2082658E+01 -0.2528203E+01 0.2885219E-01 -0.2924426E-01 -0.3920747E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 56 1 14 2.058318 2.058514 24
2 116 1 18 1.935011 1.935174 23
3 80 2 3 2.057883 2.058081 24
4 70 2 8 1.935044 1.935210 23
5 114 3 5 1.987874 1.988108 23
6 93 3 6 1.990061 1.990287 26
7 50 3 7 1.806343 1.806347 24
8 71 3 10 2.020755 2.020997 24
9 51 3 30 2.491144 2.491154 28
10 77 4 28 1.810802 1.810802 22
11 105 5 28 1.993611 1.993828 24
12 73 6 14 1.989807 1.990029 23
13 107 8 11 2.080005 2.080166 25
14 61 8 12 2.113786 2.114023 26
15 112 8 23 1.875071 1.875192 26
16 81 8 30 2.263685 2.263737 26
17 69 8 31 1.932035 1.932248 23
18 102 9 18 1.932507 1.932760 25
19 103 9 28 2.029040 2.029234 25
20 39 10 15 1.950827 1.951067 24
21 101 11 18 2.080319 2.080480 25
22 58 11 21 2.406370 2.406557 27
23 92 11 22 2.786181 2.787392 31
24 113 11 33 2.778522 2.779651 31
25 37 12 15 2.096957 2.097090 25
26 64 12 21 2.185605 2.185836 25
27 47 13 33 1.832655 1.832688 22
28 95 14 16 1.988104 1.988337 24
29 109 14 17 1.806382 1.806384 24
30 74 14 30 2.490371 2.490383 28
31 94 14 32 2.020231 2.020473 25
32 40 15 19 2.096790 2.096920 25
33 117 15 29 1.803234 1.803239 22
34 100 15 30 2.444607 2.444633 27
35 42 15 32 1.950452 1.950659 23
36 96 16 28 1.993546 1.993763 25
37 79 18 19 2.113562 2.113783 25
38 83 18 30 2.262629 2.262682 27
39 84 18 34 1.875222 1.875339 25
40 106 19 21 2.186991 2.187222 25
41 68 20 22 1.832907 1.832940 24
42 115 21 24 1.820320 1.820323 22
43 86 21 25 1.896395 1.896523 23
44 87 21 35 1.896302 1.896429 23
45 99 22 23 2.148253 2.148480 25
46 57 22 25 2.163607 2.163983 25
47 90 22 26 1.981079 1.981305 23
48 88 22 27 1.822713 1.822767 22
49 89 26 33 1.982181 1.982408 23
50 76 28 30 2.435097 2.435118 29
51 104 28 31 2.028906 2.029100 25
52 108 33 34 2.148582 2.148808 25
53 111 33 35 2.163420 2.163793 25
54 110 33 36 1.822793 1.822847 23

Timing

Factor
Cpu 14595.76
System 831.57
Elapsed 15861.89


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