GENERAL INFO

Title: /AsTaW As01Ta05W04O31-0H-iso-163440
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114858
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO31Ta5W4
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: -8
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 1.02
System 0.04
Elapsed 2.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.59

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.04
Elapsed 1.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -283.1091 eV
Kinetic Energy 332.8568 eV
Coulomb (Steric+OrbInt) Energy -2.7464 eV
XC Energy -341.2621 eV
Solvation -79.7444 eV
Total Bonding Energy -374.0051 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048203
Orthogonalized Fragments: 0.00039880756634
SCF: 0.00028492132057

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
7.36223335 12.18154864 -34.93319204 37.72161864

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.26425422 -21.42683214 -2.78700292 -11.98326319 10.42817810 72.24751742

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.698156 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.947 40.908 201.032 290.887
Internal Energy (kcal.mol-1): 0.889 0.889 93.120 94.897
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 173.747 179.709
G (kJ.mol-1 // kcal.mol-1) -36049.3 // -8616

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.830798 -3.633764 0.471324
Ta -2.187996 0.286350 3.005793
Ta -3.459554 -0.851033 -0.243172
Ta 0.781082 -2.055491 2.991935
Ta 3.527345 1.047558 0.505845
O 3.813189 -3.654091 -0.267869
O 1.791166 2.307683 4.585240
O -3.497014 4.039992 0.190273
O 0.393715 -1.532352 0.473300
O -0.091428 0.047843 -1.898391
O 1.146934 1.122915 0.422897
O -1.546829 0.422808 0.542019
O -3.184985 -0.746612 -2.036985
O 3.244774 -0.834434 0.178668
O 1.200568 -2.724803 4.606352
O 1.522963 -0.226030 3.145511
O -2.965163 0.479262 4.622679
O -1.018567 -1.191350 3.287807
O 0.838955 3.069669 -1.996249
O -2.303433 -2.461694 0.043253
O -0.890970 3.071916 0.064501
O 1.238088 5.049951 -0.135820
O -0.487620 1.504890 3.181090
O 2.173214 -2.137323 -1.899914
O 2.203122 -2.734112 1.858390
O 5.297665 1.184212 0.229082
O 3.312510 1.456325 2.318234
O -3.775767 1.333650 -0.335132
O -0.430658 -3.608722 2.305989
O 2.952447 2.752786 -0.318250
O -3.539335 -0.480888 1.938284
O -5.159105 -1.495473 -0.173139
O -2.850722 2.262278 2.247213
O 0.935937 -3.929210 -0.310355
O 1.273575 3.196029 1.910766
O -1.567848 -5.257615 0.208717
W 1.083091 3.297529 -0.266073
W 2.404974 -2.585205 -0.196275
W 1.338460 1.683547 3.005541
W -2.646714 2.527679 0.474719
As -0.039071 -0.004568 -0.250400

Total CPs

Type CP Number
3,-3 41
3,+3 4
3,-1 59
3,+1 23

CP type: (3,-3) Atom

CP # x y z rho
1 -0.830798 -3.633764 0.471324 0.3882648E+07
2 -2.187996 0.286350 3.005793 0.3882647E+07
3 -3.459554 -0.851033 -0.243172 0.3882646E+07
4 0.781082 -2.055491 2.991935 0.3882647E+07
5 3.527345 1.047558 0.505845 0.3882648E+07
6 3.813189 -3.654091 -0.267869 0.3191798E+03
7 1.791166 2.307683 4.585240 0.3192162E+03
8 -3.497014 4.039992 0.190273 0.3192329E+03
9 0.393715 -1.532352 0.473300 0.3190126E+03
10 -0.091428 0.047843 -1.898391 0.3192590E+03
11 1.146934 1.122915 0.422897 0.3189928E+03
12 -1.546829 0.422808 0.542019 0.3190075E+03
13 -3.184985 -0.746612 -2.036985 0.3190634E+03
14 3.244774 -0.834434 0.178668 0.3187728E+03
15 1.200568 -2.724803 4.606352 0.3190924E+03
16 1.522963 -0.226030 3.145511 0.3188255E+03
17 -2.965163 0.479262 4.622679 0.3190771E+03
18 -1.018567 -1.191350 3.287807 0.3188152E+03
19 0.838955 3.069669 -1.996249 0.3192449E+03
20 -2.303433 -2.461694 0.043253 0.3187499E+03
21 -0.890970 3.071916 0.064501 0.3187847E+03
22 1.238088 5.049951 -0.135820 0.3192149E+03
23 -0.487620 1.504890 3.181090 0.3189012E+03
24 2.173214 -2.137323 -1.899914 0.3192045E+03
25 2.203122 -2.734112 1.858390 0.3188909E+03
26 5.297665 1.184212 0.229082 0.3191097E+03
27 3.312510 1.456325 2.318234 0.3189479E+03
28 -3.775767 1.333650 -0.335132 0.3190026E+03
29 -0.430658 -3.608722 2.305989 0.3189017E+03
30 2.952447 2.752786 -0.318250 0.3188804E+03
31 -3.539335 -0.480888 1.938284 0.3189148E+03
32 -5.159105 -1.495473 -0.173139 0.3190406E+03
33 -2.850722 2.262278 2.247213 0.3190603E+03
34 0.935937 -3.929210 -0.310355 0.3188644E+03
35 1.273575 3.196029 1.910766 0.3189809E+03
36 -1.567848 -5.257615 0.208717 0.3190889E+03
37 1.083091 3.297529 -0.266073 0.4361415E+07
38 2.404974 -2.585205 -0.196275 0.4361415E+07
39 1.338460 1.683547 3.005541 0.4361415E+07
40 -2.646714 2.527679 0.474719 0.4361416E+07
41 -0.039071 -0.004568 -0.250400 0.4276105E+05

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -0.433062 1.894268 1.391831 0.3808215E-02 0.1553111E-01 0.1251998E-03 0.4120468E+00 -0.3476585E+00 0.2855165E-02 -0.1827554E-02 0.1027611E-02
63 -1.478298 -1.460354 1.452688 0.3257753E-02 0.1213050E-01 0.8097418E-04 0.4066910E+00 -0.4905591E+00 0.2227307E-02 -0.1421989E-02 0.8053181E-03
71 -0.022839 -0.003309 1.876080 0.3537452E-02 0.1308583E-01 0.6382568E-04 0.4324768E+00 -0.2055380E+00 0.2416776E-02 -0.1562095E-02 0.8546807E-03
107 1.831559 -0.524116 1.351048 0.3840959E-02 0.1520503E-01 0.1052818E-03 0.4269319E+00 -0.3669609E+00 0.2804651E-02 -0.1808045E-02 0.9966061E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -4.372150 -1.195960 -0.204359 0.1975161E+00 0.7397654E+00 0.2085319E+01 0.6240076E+01 0.2631568E-01 0.3156356E+00 -0.4463299E+00 -0.1306942E+00
44 -2.452402 -0.210972 0.138143 0.4336638E-01 0.1763773E+00 0.7868455E-01 0.2091345E+01 0.2570601E-01 0.4476562E-01 -0.4543693E-01 -0.6713014E-03
45 -3.611691 0.288685 -0.278031 0.7029611E-01 0.2971337E+00 0.2516421E+00 0.2776814E+01 0.7081858E-02 0.8390082E-01 -0.9351821E-01 -0.9617396E-02
48 -2.054099 1.448001 0.488785 0.5033207E-01 0.1931890E+00 0.9587774E-01 0.2447403E+01 0.4304018E-01 0.5189863E-01 -0.5550002E-01 -0.3601388E-02
50 -3.244885 1.877229 0.042596 0.1909503E+00 0.7144958E+00 0.1936393E+01 0.6106807E+01 0.5445982E-01 0.3008863E+00 -0.4231487E+00 -0.1222624E+00
56 -2.431111 0.014705 1.357801 0.2583955E-01 0.9854728E-01 0.1544671E-01 0.1579223E+01 0.8371391E+01 0.2290905E-01 -0.2118128E-01 0.1727768E-02
57 -2.903202 -0.118814 2.425226 0.1664107E+00 0.6419164E+00 0.1487040E+01 0.5404679E+01 0.3222486E-01 0.2515424E+00 -0.3426057E+00 -0.9106330E-01
59 -2.606369 0.389640 3.873821 0.2049499E+00 0.7644804E+00 0.2241231E+01 0.6421840E+01 0.8314332E-02 0.3319705E+00 -0.4728210E+00 -0.1408504E+00
60 -2.842265 -1.697992 -0.088571 0.1171634E+00 0.5000273E+00 0.7821834E+00 0.3866096E+01 0.2699979E-01 0.1638859E+00 -0.2027650E+00 -0.3887911E-01
61 -1.644395 -0.360708 -1.770654 0.7149352E-02 0.2388511E-01 0.9920267E-03 0.7654739E+00 0.7242889E+00 0.4742662E-02 -0.3514045E-02 0.1228616E-02
64 -1.836560 0.346828 1.738764 0.3237114E-01 0.1301538E+00 0.3781479E-01 0.1740817E+01 0.1487006E+00 0.3113288E-01 -0.2972731E-01 0.1405570E-02
66 -2.528920 1.312056 2.590585 0.6860122E-01 0.2970216E+00 0.2431852E+00 0.2667134E+01 0.2260749E-01 0.8251179E-01 -0.9076818E-01 -0.8256384E-02
68 -1.610305 -3.003985 0.243965 0.1416039E+00 0.6093513E+00 0.1154576E+01 0.4350482E+01 0.3847681E-01 0.2120157E+00 -0.2716936E+00 -0.5967787E-01
69 -1.705343 2.809286 0.256373 0.1598395E+00 0.6803849E+00 0.1466589E+01 0.4767956E+01 0.3620651E-01 0.2485660E+00 -0.3270358E+00 -0.7846981E-01
70 -1.556844 -0.496624 3.149663 0.1523874E+00 0.6353981E+00 0.1337386E+01 0.4715008E+01 0.1630872E-01 0.2307292E+00 -0.3026088E+00 -0.7187963E-01
72 -1.226139 -4.506008 0.330086 0.2055568E+00 0.7805349E+00 0.2285996E+01 0.6320830E+01 0.5136952E-02 0.3356570E+00 -0.4761802E+00 -0.1405233E+00
74 -0.170424 -1.593301 3.142663 0.1140477E+00 0.4895178E+00 0.7357684E+00 0.3775625E+01 0.4246487E-01 0.1585961E+00 -0.1948128E+00 -0.3621667E-01
75 -0.761870 0.206711 0.131190 0.1633143E+00 0.3944278E+00 0.9025758E+00 0.8524835E+01 0.1821554E-02 0.2058393E+00 -0.3130717E+00 -0.1072324E+00
79 0.397244 1.576815 -1.741768 0.7139614E-02 0.2520945E-01 0.1076702E-02 0.7236151E+00 0.9396399E+00 0.4961656E-02 -0.3620949E-02 0.1340707E-02
81 2.366168 1.555560 2.623254 0.9595325E-01 0.3760682E+00 0.4388756E+00 0.3685072E+01 0.2556618E-01 0.1204213E+00 -0.1468256E+00 -0.2640425E-01
82 1.304531 2.480657 2.403789 0.1745131E+00 0.6641374E+00 0.1610286E+01 0.5654599E+01 0.3516601E-01 0.2671658E+00 -0.3682973E+00 -0.1011315E+00
83 0.360768 1.575130 3.092992 0.1803928E+00 0.7390575E+00 0.1857529E+01 0.5369908E+01 0.1936060E-01 0.2885375E+00 -0.3923107E+00 -0.1037732E+00
84 0.110463 -3.776715 0.058485 0.1372709E+00 0.5530880E+00 0.1024966E+01 0.4551098E+01 0.6056188E-01 0.1970629E+00 -0.2558538E+00 -0.5879090E-01
86 0.143133 -2.864260 2.613841 0.9758189E-01 0.4039414E+00 0.5017801E+00 0.3528392E+01 0.3092283E-01 0.1267096E+00 -0.1524338E+00 -0.2572420E-01
87 0.580156 -1.770369 1.697267 0.2905553E-01 0.1143121E+00 0.2813110E-01 0.1655398E+01 0.1622345E+00 0.2693668E-01 -0.2529534E-01 0.1641342E-02
89 0.041945 3.167075 -0.087855 0.1143066E+00 0.4837597E+00 0.7197613E+00 0.3835034E+01 0.2963044E-01 0.1579281E+00 -0.1949162E+00 -0.3698815E-01
90 0.531386 0.536367 0.071598 0.1579879E+00 0.3805680E+00 0.8385502E+00 0.8360276E+01 0.1413899E-01 0.1959969E+00 -0.2968518E+00 -0.1008549E+00
92 1.371502 -2.018551 0.134775 0.5127721E-01 0.1969181E+00 0.1020537E+00 0.2476670E+01 0.1711204E-01 0.5314057E-01 -0.5705161E-01 -0.3911039E-02
94 2.283946 -2.653090 0.886997 0.1052796E+00 0.4213783E+00 0.5512460E+00 0.3838672E+01 0.5298781E-02 0.1376269E+00 -0.1699093E+00 -0.3228236E-01
95 1.163829 -1.079464 3.066923 0.1240314E+00 0.5378943E+00 0.8971893E+00 0.3951865E+01 0.1045158E-01 0.1782193E+00 -0.2219650E+00 -0.4374572E-01
96 1.060298 -1.066361 -1.700524 0.7534246E-02 0.2634021E-01 0.1179233E-02 0.7575191E+00 0.1012786E+01 0.5221419E-02 -0.3857785E-02 0.1363634E-02
98 1.167675 4.243133 -0.192894 0.2275016E+00 0.8505447E+00 0.2813481E+01 0.6868949E+01 0.2461759E-01 0.3851886E+00 -0.5577410E+00 -0.1725524E+00
99 1.430743 0.665590 3.069865 0.1477115E+00 0.6000818E+00 0.1191892E+01 0.4739798E+01 0.2819568E-01 0.2185247E+00 -0.2870290E+00 -0.6850428E-01
100 1.241419 1.424254 1.671228 0.2769481E-01 0.9817134E-01 0.1924293E-01 0.1779478E+01 0.4591804E+00 0.2364079E-01 -0.2273875E-01 0.9020410E-03
101 1.092229 2.163935 0.077474 0.6356617E-01 0.2417084E+00 0.1670183E+00 0.2886455E+01 0.1903996E-01 0.6935476E-01 -0.7828241E-01 -0.8927651E-02
102 1.583408 2.021052 3.858842 0.2314395E+00 0.8296863E+00 0.2821230E+01 0.7245943E+01 0.5055097E-02 0.3887752E+00 -0.5701288E+00 -0.1813536E+00
103 1.616117 -3.282547 -0.245659 0.1265679E+00 0.4772438E+00 0.7986033E+00 0.4606936E+01 0.1075512E-01 0.1711503E+00 -0.2229896E+00 -0.5183933E-01
104 1.529778 -2.410245 2.377209 0.1432820E+00 0.5734420E+00 0.1117264E+01 0.4714579E+01 0.2447397E-01 0.2082211E+00 -0.2730816E+00 -0.6486057E-01
105 2.069973 2.991371 -0.283571 0.1424944E+00 0.5339193E+00 0.1034641E+01 0.5017270E+01 0.2426345E-01 0.2006039E+00 -0.2677280E+00 -0.6712411E-01
106 1.179122 3.226152 0.874096 0.7874040E-01 0.3116830E+00 0.2855110E+00 0.3198129E+01 0.1464723E-01 0.9348061E-01 -0.1090405E+00 -0.1555985E-01
109 3.163780 -3.162548 -0.233992 0.2242366E+00 0.8335866E+00 0.2715914E+01 0.6841847E+01 0.1982445E-01 0.3765675E+00 -0.5447383E+00 -0.1681708E+00
110 3.365757 0.047219 0.330071 0.1401353E+00 0.6130068E+00 0.1149163E+01 0.4250046E+01 0.5121115E-01 0.2107223E+00 -0.2681928E+00 -0.5747055E-01
111 2.288416 1.062248 0.450590 0.4766213E-01 0.2004088E+00 0.1002925E+00 0.2154362E+01 0.2871552E-01 0.5139119E-01 -0.5268017E-01 -0.1288977E-02
112 3.403917 1.265536 1.473630 0.1713408E+00 0.6565483E+00 0.1586905E+01 0.5547721E+01 0.5197086E-01 0.2611891E+00 -0.3582412E+00 -0.9705208E-01
113 3.208322 1.946520 0.069638 0.1284977E+00 0.5232358E+00 0.9006416E+00 0.4309314E+01 0.5485608E-01 0.1811554E+00 -0.2315019E+00 -0.5034648E-01
114 4.478281 1.121562 0.356455 0.2085496E+00 0.7938487E+00 0.2362008E+01 0.6366355E+01 0.4948049E-02 0.3428882E+00 -0.4873143E+00 -0.1444261E+00
115 -3.312457 -0.791505 -1.205764 0.1975279E+00 0.7726500E+00 0.2155283E+01 0.5975090E+01 0.8802912E-02 0.3211355E+00 -0.4491086E+00 -0.1279731E+00
116 -3.105778 3.343521 0.320415 0.2304453E+00 0.8649612E+00 0.2891476E+01 0.6900750E+01 0.3586453E-02 0.3928636E+00 -0.5694869E+00 -0.1766233E+00
117 -2.754109 2.378417 1.428085 0.2048746E+00 0.7515578E+00 0.2232189E+01 0.6528265E+01 0.4079429E-01 0.3296916E+00 -0.4714938E+00 -0.1418022E+00
118 -3.488374 -0.652649 0.900984 0.7263151E-01 0.3023535E+00 0.2589460E+00 0.2881641E+01 0.3201317E-02 0.8669535E-01 -0.9780232E-01 -0.1110697E-01
119 -1.288148 0.923158 3.095500 0.9181441E-01 0.4041659E+00 0.4723602E+00 0.3185945E+01 0.3652000E-01 0.1210131E+00 -0.1409847E+00 -0.1997160E-01
120 -0.216605 -2.530742 0.458752 0.4246317E-01 0.1763773E+00 0.7549332E-01 0.2019255E+01 0.3840665E-01 0.4423583E-01 -0.4437733E-01 -0.1415052E-03
121 0.167127 -0.740573 0.096804 0.1673850E+00 0.4107301E+00 0.9698284E+00 0.8529382E+01 0.1181080E-01 0.2144248E+00 -0.3261670E+00 -0.1117422E+00
122 1.006843 -2.415660 3.859331 0.2088274E+00 0.7725032E+00 0.2321222E+01 0.6556802E+01 0.4218968E-02 0.3397985E+00 -0.4864712E+00 -0.1466727E+00
123 -0.613396 -3.613218 1.450416 0.1676583E+00 0.6469788E+00 0.1521261E+01 0.5429565E+01 0.3868079E-01 0.2541970E+00 -0.3466494E+00 -0.9245234E-01
124 -0.064485 0.020727 -1.053332 0.2063181E+00 0.5913382E+00 0.1692437E+01 0.8394718E+01 0.6961507E-03 0.3053946E+00 -0.4629546E+00 -0.1575600E+00
125 0.950576 3.172697 -1.199053 0.2281216E+00 0.8845329E+00 0.2910041E+01 0.6635032E+01 0.8808712E-02 0.3919598E+00 -0.5627864E+00 -0.1708266E+00
126 2.276270 -2.341373 -1.112976 0.2196426E+00 0.8652310E+00 0.2714080E+01 0.6368084E+01 0.8098496E-02 0.3737828E+00 -0.5312579E+00 -0.1574751E+00
127 2.839576 -1.654235 0.005781 0.1273784E+00 0.5218905E+00 0.8820646E+00 0.4257878E+01 0.3721321E-01 0.1795712E+00 -0.2286697E+00 -0.4909855E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.662500 -0.185205 0.909118 0.2439233E-01 0.8771517E-01 0.9095271E-02 0.1611736E+01 -0.2277487E+01 0.2050977E-01 -0.1909074E-01 0.1419026E-02
47 -1.703313 -1.667988 1.624205 0.3335170E-02 0.1209736E-01 0.1276135E-03 0.4240844E+00 -0.1474480E+01 0.2229990E-02 -0.1435639E-02 0.7943510E-03
49 -2.152109 1.074825 1.639883 0.1893776E-01 0.6398112E-01 0.3831643E-02 0.1449136E+01 -0.1662841E+01 0.1452674E-01 -0.1305821E-01 0.1468537E-02
51 -0.427745 1.625650 0.104914 0.1096502E-01 0.4361497E-01 0.1601445E-02 0.8550528E+00 -0.1503636E+01 0.8823042E-02 -0.6742340E-02 0.2080702E-02
52 -2.782220 0.452781 0.040280 0.2492554E-01 0.9484892E-01 0.9031621E-02 0.1545214E+01 -0.1777560E+01 0.2191490E-01 -0.2011756E-01 0.1797334E-02
53 -0.692231 -0.725323 1.624605 0.5824784E-02 0.2128225E-01 0.3306055E-03 0.6105603E+00 -0.1354253E+01 0.4088463E-02 -0.2856363E-02 0.1232100E-02
54 -0.526453 2.275100 1.597535 0.4012944E-02 0.1622956E-01 0.2461258E-03 0.4302738E+00 -0.1654359E+01 0.2995891E-02 -0.1934393E-02 0.1061498E-02
55 -1.683833 -0.343423 -1.289089 0.6726380E-02 0.2138768E-01 0.4853374E-03 0.7722393E+00 -0.2030972E+01 0.4252797E-02 -0.3158674E-02 0.1094123E-02
58 -2.381041 0.049952 1.437299 0.2582424E-01 0.9599060E-01 0.1353859E-01 0.1619685E+01 -0.8532956E+01 0.2247654E-01 -0.2095543E-01 0.1521112E-02
62 -1.284324 -1.233658 0.107818 0.9193052E-02 0.3394320E-01 0.9597550E-03 0.8190176E+00 -0.1489761E+01 0.6815536E-02 -0.5145273E-02 0.1670263E-02
65 -0.216533 0.981339 1.564258 0.6060657E-02 0.2296467E-01 0.3875801E-03 0.6045318E+00 -0.1360555E+01 0.4405898E-02 -0.3070629E-02 0.1335269E-02
67 -0.024432 0.013264 3.171767 0.1101742E-01 0.5091083E-01 0.1741916E-02 0.7383621E+00 -0.1264254E+01 0.1005142E-01 -0.7375122E-02 0.2676293E-02
73 1.051089 -1.123867 -1.332099 0.7301377E-02 0.2538123E-01 0.7377877E-03 0.7460623E+00 -0.2413408E+01 0.5019204E-02 -0.3693101E-02 0.1326103E-02
76 0.454309 1.578984 -1.376551 0.6912168E-02 0.2415842E-01 0.6459783E-03 0.7154321E+00 -0.2243040E+01 0.4746558E-02 -0.3453511E-02 0.1293047E-02
77 1.228972 1.838290 1.500835 0.2591370E-01 0.9252228E-01 0.1133582E-01 0.1690114E+01 -0.3270048E+01 0.2193593E-01 -0.2074129E-01 0.1194640E-02
78 2.023281 1.320427 1.511655 0.1882232E-01 0.5942930E-01 0.3898256E-02 0.1544310E+01 -0.2056563E+01 0.1372893E-01 -0.1260054E-01 0.1128390E-02
80 1.692435 -0.460976 0.184823 0.8946054E-02 0.3530138E-01 0.9557003E-03 0.7525592E+00 -0.1400442E+01 0.6990496E-02 -0.5155647E-02 0.1834849E-02
85 0.440781 -2.765861 0.145690 0.2783385E-01 0.1064087E+00 0.1525755E-01 0.1655482E+01 -0.3684986E+01 0.2507470E-01 -0.2354721E-01 0.1527487E-02
88 0.121033 -2.415560 1.534309 0.1851500E-01 0.5932068E-01 0.3954028E-02 0.1505266E+01 -0.2121370E+01 0.1360734E-01 -0.1238450E-01 0.1222832E-02
91 0.950688 -0.231689 1.535961 0.6172451E-02 0.2334079E-01 0.4045080E-03 0.6131879E+00 -0.1370046E+01 0.4486478E-02 -0.3137757E-02 0.1348721E-02
93 1.031030 -2.008723 1.506081 0.2471949E-01 0.9162811E-01 0.1000489E-01 0.1577551E+01 -0.2372034E+01 0.2129419E-01 -0.1968135E-01 0.1612841E-02
97 2.307511 -0.716425 1.659938 0.4326933E-02 0.1661602E-01 0.2690178E-03 0.4764895E+00 -0.1791409E+01 0.3099226E-02 -0.2044448E-02 0.1054778E-02
108 2.223492 1.730405 0.135992 0.2996364E-01 0.1158491E+00 0.1646806E-01 0.1719404E+01 -0.2542835E+01 0.2760784E-01 -0.2625339E-01 0.1354450E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.432154 2.434055 27
2 68 1 24 1.930193 1.930325 26
3 123 1 33 1.877961 1.878078 26
4 84 1 39 1.954396 1.954806 27
5 72 1 41 1.802525 1.802532 23
6 109 2 5 1.769382 1.769398 23
7 101 3 15 2.282038 2.283358 29
8 125 3 23 1.762110 1.762137 23
9 89 3 25 2.014224 2.014495 27
10 98 3 26 1.764078 1.764102 23
11 105 3 34 1.947808 1.948390 25
12 106 3 40 2.187514 2.187991 27
13 64 4 16 2.549489 2.551246 31
14 59 4 21 1.804308 1.804331 27
15 70 4 22 1.905438 1.905629 28
16 119 4 27 2.099249 2.099448 26
17 57 4 35 1.885297 1.885546 26
18 66 4 38 2.217869 2.218486 29
19 92 5 13 2.366853 2.368345 31
20 127 5 18 1.977636 1.977836 25
21 126 5 28 1.776709 1.776805 23
22 94 5 29 2.069920 2.070351 28
23 103 5 39 1.994350 1.994967 24
24 102 6 8 1.757821 1.757836 24
25 100 6 15 2.649725 2.651615 34
26 99 6 20 1.923568 1.923858 26
27 83 6 27 1.843178 1.843448 26
28 81 6 31 2.102592 2.103368 29
29 82 6 40 1.868246 1.868792 25
30 116 7 9 1.758127 1.758140 24
31 48 7 16 2.375870 2.377960 31
32 69 7 25 1.883378 1.883600 29
33 50 7 32 1.832027 1.832314 24
34 117 7 38 1.803827 1.803964 23
35 44 10 16 2.428521 2.430260 30
36 115 10 17 1.817707 1.817768 23
37 60 10 24 2.003218 2.003348 26
38 45 10 32 2.209364 2.209845 28
39 118 10 35 2.214073 2.214441 26
40 43 10 37 1.818977 1.819004 24
41 87 11 13 2.601394 2.603112 32
42 122 11 19 1.797300 1.797304 23
43 95 11 20 1.980127 1.980445 27
44 74 11 22 2.018171 2.018339 27
45 104 11 29 1.941043 1.941429 25
46 86 11 33 2.085992 2.086485 27
47 111 12 15 2.383048 2.384954 27
48 110 12 18 1.931006 1.931265 26
49 114 12 30 1.797027 1.797035 23
50 112 12 31 1.870293 1.870438 26
51 113 12 34 1.979254 1.979658 25
52 121 13 36 1.745041 1.745074 23
53 61 14 17 3.196945 3.228532 35
54 79 14 23 3.163324 3.198551 35
55 96 14 28 3.146992 3.180596 35
56 124 14 36 1.649656 1.649675 23
57 90 15 36 1.769506 1.769524 26
58 56 16 35 2.595438 2.623502 31
59 75 16 36 1.756107 1.756212 24

Timing

Factor
Cpu 133940.59
System 349.43
Elapsed 135120.89


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