GENERAL INFO

Title: /AsMoW As01Mo02W07O34-1H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115946
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo2O34W7
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 0.77
System 0.03
Elapsed 1.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 1.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.12

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.6545 eV
Kinetic Energy 356.6124 eV
Coulomb (Steric+OrbInt) Energy -17.9452 eV
XC Energy -350.1252 eV
Solvation -79.8223 eV
Total Bonding Energy -394.9348 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059230
Orthogonalized Fragments: 0.00037366641820
SCF: 0.00025760842491

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
-21.67045318 -12.10598045 -1.58105839 24.87293809

Quadrupole moment

XX YY ZZ XY XZ YZ
37.79053028 58.06023876 -0.73120304 1.40036292 7.05030779 -39.19089320

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.299908 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.798 40.726 202.027 291.551
Internal Energy (kcal.mol-1): 0.889 0.889 108.108 109.885
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.980 191.941
G (kJ.mol-1 // kcal.mol-1) -38006.9 // -9083.9

QTAIM

Geometry in the CP search

Atom x y z
W 1.815955 -2.620155 1.706881
W -1.813483 2.461711 -1.879375
W 1.792370 2.494341 1.891697
W 1.684656 2.537273 -1.881828
W -1.682593 2.622792 1.888029
W -0.145945 -0.000896 3.546298
W 3.679448 -0.145100 -0.042379
O 2.737584 -3.681198 -2.843607
O 2.795205 3.785106 -2.444042
O -2.688336 3.909974 2.537420
O 1.266352 -1.118263 0.003918
O -1.607853 -1.196720 0.005317
O -0.129976 0.856006 -1.367442
O -0.107024 0.850226 1.382569
O -1.465874 -1.132223 3.254969
O 1.301717 -1.176315 -2.899963
O -3.063647 1.325997 1.369892
O 2.932553 1.185358 -1.249788
O -1.407842 -1.145915 -3.271903
O 3.023977 1.196579 1.341956
O -3.073313 1.296430 -1.350079
O 1.249348 -1.170831 2.890462
O -1.615292 3.031616 0.013905
O 0.241229 -3.416846 1.688146
O 1.578913 2.976923 0.043541
O 0.231445 -3.400304 -1.720930
O 3.596895 -1.411521 -1.377590
O 0.143798 -0.140312 -5.327306
O 1.401140 1.542609 -3.426713
O -1.384439 1.583476 3.484914
O 3.544462 -1.389457 1.338373
O -1.328270 1.572305 -3.521521
O 1.333552 1.546063 3.442194
O 0.081117 -0.120376 5.298728
O 0.033148 3.438727 2.120246
O 2.389164 -3.415744 -0.003780
O 0.017013 3.414526 -2.068868
O 2.745702 -3.629119 2.826424
O 5.390927 0.277463 -0.035684
O -2.755865 3.803986 -2.537380
O 2.850202 3.761420 2.504782
Mo 1.825254 -2.664211 -1.729481
Mo -0.093011 -0.024044 -3.583735
As -0.268136 -0.244002 0.001954
H -3.076933 1.165147 0.378880

Total CPs

Type CP Number
3,-3 45
3,-1 65
3,+3 8
3,+1 29

CP type: (3,-3) Atom

CP # x y z rho
1 1.815955 -2.620155 1.706881 0.4361415E+07
2 -1.813483 2.461711 -1.879375 0.4361415E+07
3 1.792370 2.494341 1.891697 0.4361415E+07
4 1.684656 2.537273 -1.881828 0.4361415E+07
5 -1.682593 2.622792 1.888029 0.4361415E+07
6 -0.145945 -0.000896 3.546298 0.4361415E+07
7 3.679448 -0.145100 -0.042379 0.4361415E+07
8 2.737584 -3.681198 -2.843607 0.3193076E+03
9 2.795205 3.785106 -2.444042 0.3191949E+03
10 -2.688336 3.909974 2.537420 0.3192204E+03
11 1.266352 -1.118263 0.003918 0.3190227E+03
12 -1.607853 -1.196720 0.005317 0.3192556E+03
13 -0.129976 0.856006 -1.367442 0.3190228E+03
14 -0.107024 0.850226 1.382569 0.3190113E+03
15 -1.465874 -1.132223 3.254969 0.3192501E+03
16 1.301717 -1.176315 -2.899963 0.3189491E+03
17 -3.063647 1.325997 1.369892 0.3187041E+03
18 2.932553 1.185358 -1.249788 0.3188434E+03
19 -1.407842 -1.145915 -3.271903 0.3193827E+03
20 3.023977 1.196579 1.341956 0.3188862E+03
21 -3.073313 1.296430 -1.350079 0.3191666E+03
22 1.249348 -1.170831 2.890462 0.3188052E+03
23 -1.615292 3.031616 0.013905 0.3188499E+03
24 0.241229 -3.416846 1.688146 0.3192425E+03
25 1.578913 2.976923 0.043541 0.3188669E+03
26 0.231445 -3.400304 -1.720930 0.3193814E+03
27 3.596895 -1.411521 -1.377590 0.3190283E+03
28 0.143798 -0.140312 -5.327306 0.3193065E+03
29 1.401140 1.542609 -3.426713 0.3190168E+03
30 -1.384439 1.583476 3.484914 0.3189124E+03
31 3.544462 -1.389457 1.338373 0.3189805E+03
32 -1.328270 1.572305 -3.521521 0.3189508E+03
33 1.333552 1.546063 3.442194 0.3189772E+03
34 0.081117 -0.120376 5.298728 0.3191811E+03
35 0.033148 3.438727 2.120246 0.3189293E+03
36 2.389164 -3.415744 -0.003780 0.3189544E+03
37 0.017013 3.414526 -2.068868 0.3189455E+03
38 2.745702 -3.629119 2.826424 0.3191821E+03
39 5.390927 0.277463 -0.035684 0.3191946E+03
40 -2.755865 3.803986 -2.537380 0.3191925E+03
41 2.850202 3.761420 2.504782 0.3192026E+03
42 1.825254 -2.664211 -1.729481 0.1240649E+06
43 -0.093011 -0.024044 -3.583735 0.1240649E+06
44 -0.268136 -0.244002 0.001954 0.4276110E+05
45 -3.076933 1.165147 0.378880 0.4363737E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.069194 1.229388 -0.199653 0.4189897E-01 0.1186777E+00 0.7135953E-01 0.2934830E+01 0.7990131E-02 0.3429207E-01 -0.3891472E-01 -0.4622645E-02
47 -3.072880 1.202371 0.601600 0.3116390E+00 -0.1547821E+01 0.5317960E+01 -0.6377426E+01 0.5457204E-02 0.1533262E+00 -0.6936076E+00 -0.5402814E+00
50 -2.487150 1.833596 -1.588800 0.2094885E+00 0.8136823E+00 0.2424435E+01 0.6257854E+01 0.1964353E-01 0.3477764E+00 -0.4921323E+00 -0.1443558E+00
51 -2.402895 1.934384 1.592053 0.1385560E+00 0.5246067E+00 0.9800705E+00 0.4873282E+01 0.1097805E+00 0.1939577E+00 -0.2567636E+00 -0.6280597E-01
54 -2.227346 0.210130 0.563123 0.7168543E-02 0.2621845E-01 0.1051545E-02 0.7004724E+00 0.2680273E+00 0.5134962E-02 -0.3715312E-02 0.1419650E-02
55 -2.172028 0.214889 -0.632246 0.7076415E-02 0.2515877E-01 0.9590084E-03 0.7144073E+00 0.1038206E+01 0.4942028E-02 -0.3594365E-02 0.1347664E-02
62 -1.543000 1.978786 -2.742325 0.1484299E+00 0.5734831E+00 0.1156410E+01 0.4999904E+01 0.5599026E-01 0.2150539E+00 -0.2867370E+00 -0.7168310E-01
63 0.823650 1.641063 1.621643 0.3247858E-01 0.1196812E+00 0.3176508E-01 0.1903629E+01 0.1141309E+00 0.2943972E-01 -0.2895915E-01 0.4805738E-03
64 -0.956562 1.625091 -1.591678 0.4951764E-01 0.1889604E+00 0.9336130E-01 0.2435056E+01 0.1119064E-01 0.5066544E-01 -0.5409079E-01 -0.3425349E-02
66 -1.514180 2.056477 2.726008 0.1484115E+00 0.5850211E+00 0.1172334E+01 0.4900280E+01 0.5905821E-01 0.2169522E+00 -0.2876490E+00 -0.7069688E-01
68 -0.457522 -2.190948 -2.514056 0.5512831E-02 0.2246676E-01 0.7397598E-03 0.5276717E+00 0.2828724E+01 0.4238422E-02 -0.2860153E-02 0.1378269E-02
71 -0.884364 1.700148 1.606715 0.4485641E-01 0.1702967E+00 0.7276878E-01 0.2291472E+01 0.2313711E-01 0.4464237E-01 -0.4671057E-01 -0.2068193E-02
73 -0.840028 2.949786 -1.971454 0.1036471E+00 0.4175296E+00 0.5391810E+00 0.3774457E+01 0.1428958E-01 0.1352527E+00 -0.1661231E+00 -0.3087034E-01
74 -0.018197 2.963432 0.067945 0.6154445E-02 0.2492965E-01 0.8929442E-03 0.5713187E+00 0.2492612E+01 0.4748391E-02 -0.3264369E-02 0.1484022E-02
75 -0.760955 3.041719 2.005023 0.1531258E+00 0.6183783E+00 0.1278941E+01 0.4883971E+01 0.5403146E-01 0.2289023E+00 -0.3032100E+00 -0.7430770E-01
77 0.683090 0.796510 -3.482429 0.7749327E-01 0.3130960E+00 0.2822398E+00 0.3100100E+01 0.1612025E-01 0.9262553E-01 -0.1069771E+00 -0.1435153E-01
78 -0.734939 0.816968 -3.529751 0.1123837E+00 0.4256282E+00 0.6107016E+00 0.4237291E+01 0.3677161E-01 0.1460843E+00 -0.1857616E+00 -0.3967727E-01
84 -0.192167 0.280502 0.666083 0.1590549E+00 0.3727009E+00 0.8295153E+00 0.8633050E+01 0.6191500E-02 0.1961812E+00 -0.2991872E+00 -0.1030060E+00
85 -0.127263 0.414995 2.416270 0.5701464E-01 0.2165021E+00 0.1302713E+00 0.2688202E+01 0.1868632E-01 0.6033372E-01 -0.6654193E-01 -0.6208210E-02
87 -0.793029 0.839485 3.495825 0.1208313E+00 0.4620447E+00 0.7311830E+00 0.4404485E+01 0.2925518E-01 0.1618020E+00 -0.2080928E+00 -0.4629081E-01
88 -0.112593 0.405317 -2.433296 0.4719578E-01 0.1821160E+00 0.8681132E-01 0.2332225E+01 0.1875824E-01 0.4804997E-01 -0.5057095E-01 -0.2520981E-02
89 -0.202395 0.284333 -0.656250 0.1616644E+00 0.3824159E+00 0.8693244E+00 0.8645057E+01 0.4116391E-02 0.2014863E+00 -0.3073686E+00 -0.1058823E+00
90 -0.022959 -0.063132 4.491267 0.2231556E+00 0.8354165E+00 0.2703847E+01 0.6772095E+01 0.2115372E-01 0.3749661E+00 -0.5410780E+00 -0.1661120E+00
91 0.033720 -0.083819 -4.513881 0.2125721E+00 0.7861265E+00 0.2407104E+01 0.6636886E+01 0.1691703E-01 0.3484141E+00 -0.5002965E+00 -0.1518825E+00
93 0.587892 -0.624168 3.184567 0.1416065E+00 0.5835253E+00 0.1109056E+01 0.4543167E+01 0.5901616E-02 0.2077148E+00 -0.2695482E+00 -0.6183344E-01
94 0.628447 0.813149 3.474381 0.8734922E-01 0.3523144E+00 0.3684093E+00 0.3363421E+01 0.1759932E-01 0.1080933E+00 -0.1281080E+00 -0.2001470E-01
96 0.468266 -0.665411 0.003396 0.1602338E+00 0.3754411E+00 0.8435724E+00 0.8676179E+01 0.3536776E-02 0.1982983E+00 -0.3027362E+00 -0.1044380E+00
97 0.633483 -0.633706 -3.207852 0.1343062E+00 0.5462835E+00 0.9627944E+00 0.4443124E+01 0.9095222E-02 0.1921808E+00 -0.2477908E+00 -0.5560994E-01
98 1.515641 -1.861958 -0.848972 0.4655276E-01 0.1810018E+00 0.8469855E-01 0.2293538E+01 0.2396098E-01 0.4746424E-01 -0.4967803E-01 -0.2213789E-02
100 0.787498 2.991441 -1.972910 0.1624826E+00 0.6343990E+00 0.1418267E+01 0.5255275E+01 0.3782746E-01 0.2446474E+00 -0.3306950E+00 -0.8604763E-01
101 1.676194 2.735861 0.903654 0.1474822E+00 0.6138086E+00 0.1216121E+01 0.4621820E+01 0.9348698E-02 0.2205061E+00 -0.2875601E+00 -0.6705399E-01
107 0.759516 1.665349 -1.600456 0.3498697E-01 0.1314359E+00 0.3932429E-01 0.1962199E+01 0.3333480E-01 0.3265195E-01 -0.3244493E-01 0.2070154E-03
110 0.973805 -3.055240 -1.722430 0.2164221E+00 0.8334591E+00 0.2577310E+01 0.6450077E+01 0.1026740E-01 0.3629047E+00 -0.5174445E+00 -0.1545399E+00
111 0.966283 -3.049029 1.694209 0.2263319E+00 0.8809127E+00 0.2870298E+01 0.6575418E+01 0.9031121E-02 0.3881675E+00 -0.5561068E+00 -0.1679393E+00
114 2.434645 -0.636720 -0.013724 0.2974584E-01 0.1090505E+00 0.2535739E-01 0.1804524E+01 0.8916373E-01 0.2637442E-01 -0.2548622E-01 0.8881983E-03
116 2.087730 0.000468 -2.049110 0.4972649E-02 0.2001267E-01 0.5319718E-03 0.4988321E+00 0.9279213E+01 0.3751402E-02 -0.2499636E-02 0.1251766E-02
117 1.627536 2.754310 -0.856732 0.1276108E+00 0.5335995E+00 0.8928652E+00 0.4177116E+01 0.1537721E-01 0.1818044E+00 -0.2302089E+00 -0.4840450E-01
118 1.507342 -1.836042 0.838583 0.5527615E-01 0.2111314E+00 0.1217807E+00 0.2617921E+01 0.1798833E-01 0.5821880E-01 -0.6365474E-01 -0.5435940E-02
119 1.504315 -1.847267 2.325142 0.1345181E+00 0.5576451E+00 0.9978335E+00 0.4364051E+01 0.2457595E-02 0.1943405E+00 -0.2492698E+00 -0.5492923E-01
120 1.523739 1.995160 -2.699590 0.1781167E+00 0.6884936E+00 0.1713245E+01 0.5643577E+01 0.4210868E-01 0.2766475E+00 -0.3811717E+00 -0.1045241E+00
121 2.337614 1.815263 -1.533191 0.1380329E+00 0.5820072E+00 0.1071446E+01 0.4365050E+01 0.1241966E-01 0.2028550E+00 -0.2602081E+00 -0.5735317E-01
122 1.533983 1.978734 2.710592 0.1713675E+00 0.6637295E+00 0.1574602E+01 0.5489120E+01 0.4101731E-01 0.2624254E+00 -0.3589183E+00 -0.9649298E-01
123 2.362931 3.178369 2.223131 0.2293796E+00 0.8305680E+00 0.2792727E+01 0.7131201E+01 0.4713271E-02 0.3852175E+00 -0.5627930E+00 -0.1775755E+00
124 2.440981 1.797721 1.584086 0.1671491E+00 0.6954563E+00 0.1600145E+01 0.5025549E+01 0.2583997E-01 0.2615365E+00 -0.3492088E+00 -0.8767238E-01
125 -0.796054 -0.620356 -3.414137 0.2160251E+00 0.8347813E+00 0.2575782E+01 0.6420184E+01 0.1074340E-01 0.3624406E+00 -0.5161858E+00 -0.1537453E+00
126 2.739470 -1.999274 -1.532553 0.7224732E-01 0.2923885E+00 0.2417263E+00 0.2953628E+01 0.1135672E-01 0.8471503E-01 -0.9633294E-01 -0.1161791E-01
127 2.714123 -1.963637 1.501418 0.8485233E-01 0.3412544E+00 0.3439388E+00 0.3308576E+01 0.1426434E-01 0.1039202E+00 -0.1225267E+00 -0.1860656E-01
130 2.313521 -3.206014 -2.322936 0.2127759E+00 0.7873277E+00 0.2412549E+01 0.6637353E+01 0.1709005E-01 0.3489618E+00 -0.5010916E+00 -0.1521299E+00
131 2.318805 -3.163725 2.309552 0.2232721E+00 0.8357223E+00 0.2707425E+01 0.6775510E+01 0.1975308E-01 0.3752222E+00 -0.5415139E+00 -0.1662917E+00
132 4.603359 0.082157 -0.038766 0.2281313E+00 0.8247037E+00 0.2757811E+01 0.7116886E+01 0.2154109E-02 0.3820057E+00 -0.5578355E+00 -0.1758298E+00
133 3.620794 -0.824065 -0.755358 0.1856205E+00 0.7178266E+00 0.1875591E+01 0.5798340E+01 0.4289091E-01 0.2930629E+00 -0.4066691E+00 -0.1136062E+00
134 3.589959 -0.809693 0.694997 0.1759221E+00 0.6766052E+00 0.1661839E+01 0.5625293E+01 0.3552413E-01 0.2713551E+00 -0.3735590E+00 -0.1022038E+00
135 -2.321039 3.185603 -2.234909 0.2253606E+00 0.8402266E+00 0.2753286E+01 0.6844579E+01 0.1385146E-01 0.3796626E+00 -0.5492686E+00 -0.1696060E+00
136 -1.703767 2.750822 -0.874025 0.1248995E+00 0.5133143E+00 0.8421163E+00 0.4189519E+01 0.1199194E-01 0.1751582E+00 -0.2219879E+00 -0.4682965E-01
137 -2.225184 3.317178 2.239042 0.2309003E+00 0.8524996E+00 0.2876767E+01 0.7024681E+01 0.3468549E-02 0.3916057E+00 -0.5700865E+00 -0.1784808E+00
138 -1.648871 2.821155 0.885640 0.1479813E+00 0.6151944E+00 0.1221720E+01 0.4637446E+01 0.1822714E-01 0.2214045E+00 -0.2890104E+00 -0.6760592E-01
139 -0.921553 -0.708367 0.003717 0.2084658E+00 0.6076944E+00 0.1755644E+01 0.8310989E+01 0.1878540E-02 0.3117216E+00 -0.4715197E+00 -0.1597980E+00
140 -0.859287 -0.608949 3.387206 0.2274858E+00 0.8898789E+00 0.2914507E+01 0.6564565E+01 0.9905247E-02 0.3917160E+00 -0.5609622E+00 -0.1692462E+00
141 0.854696 2.979063 2.003631 0.1206143E+00 0.4793071E+00 0.7512491E+00 0.4233154E+01 0.1196651E-01 0.1644254E+00 -0.2090240E+00 -0.4459860E-01
142 1.537068 -1.876433 -2.334564 0.1246620E+00 0.5064824E+00 0.8188142E+00 0.4232584E+01 0.2923670E-02 0.1737358E+00 -0.2208510E+00 -0.4711519E-01
143 2.283465 3.210689 -2.185778 0.2282841E+00 0.8303821E+00 0.2775444E+01 0.7076112E+01 0.1689257E-02 0.3832252E+00 -0.5588549E+00 -0.1756297E+00
144 3.268784 0.564023 -0.673724 0.1379762E+00 0.5803679E+00 0.1065013E+01 0.4374383E+01 0.1054502E-01 0.2025093E+00 -0.2599266E+00 -0.5741732E-01
145 3.320648 0.565808 0.680479 0.1099007E+00 0.4621291E+00 0.6486248E+00 0.3759966E+01 0.1192241E-01 0.1494211E+00 -0.1833099E+00 -0.3388881E-01
146 2.114851 -3.041759 -0.810953 0.1284247E+00 0.4870187E+00 0.8200976E+00 0.4625392E+01 0.4996270E-01 0.1750303E+00 -0.2283059E+00 -0.5327563E-01
147 2.113349 -3.026065 0.791979 0.1337655E+00 0.5116076E+00 0.9153241E+00 0.4712481E+01 0.3987983E-01 0.1857238E+00 -0.2435457E+00 -0.5782192E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.719017 1.039224 0.023535 0.4734681E-02 0.1804767E-01 0.1405382E-03 0.5097334E+00 -0.4285796E+00 0.3391258E-02 -0.2270598E-02 0.1120660E-02
53 -0.025420 2.165745 0.003507 0.4392693E-02 0.1794038E-01 0.1255179E-03 0.4525496E+00 -0.2604735E+00 0.3328352E-02 -0.2171608E-02 0.1156744E-02
65 1.468565 0.952589 0.049994 0.3608016E-02 0.1406750E-01 0.7335074E-04 0.4157608E+00 -0.2515368E+00 0.2588280E-02 -0.1659685E-02 0.9285954E-03
80 -0.008501 1.872946 -2.690944 0.1161592E-01 0.5260210E-01 0.1208376E-02 0.7804880E+00 -0.7462414E+00 0.1047765E-01 -0.7804784E-02 0.2672871E-02
82 -0.015977 1.893432 2.676262 0.1197086E-01 0.5482112E-01 0.1278454E-02 0.7874222E+00 -0.7479910E+00 0.1093549E-01 -0.8165708E-02 0.2769787E-02
102 1.605057 -0.012258 -1.553616 0.4009268E-02 0.1643587E-01 0.1178413E-03 0.4242245E+00 -0.2205922E+00 0.3029832E-02 -0.1950697E-02 0.1079135E-02
106 1.664435 -0.003478 1.548438 0.3889639E-02 0.1588716E-01 0.1095372E-03 0.4172688E+00 -0.1814023E+00 0.2924077E-02 -0.1876364E-02 0.1047712E-02
129 2.735030 -1.864385 -0.039159 0.1153231E-01 0.5176051E-01 0.1103479E-02 0.7836849E+00 -0.6013746E+00 0.1031692E-01 -0.7693704E-02 0.2623212E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -2.523663 1.885153 -0.028870 0.1459313E-01 0.6783822E-01 0.3571156E-02 0.8852233E+00 -0.1415724E+01 0.1380853E-01 -0.1065752E-01 0.3151019E-02
52 -0.018744 2.979399 -0.247837 0.6041483E-02 0.2522099E-01 0.6809018E-03 0.5475498E+00 -0.2186348E+01 0.4778904E-02 -0.3252561E-02 0.1526343E-02
56 -0.825645 1.598883 0.018018 0.7905297E-02 0.3131286E-01 0.7191828E-03 0.6903788E+00 -0.1356471E+01 0.6119548E-02 -0.4410882E-02 0.1708666E-02
57 0.698286 -0.635009 -1.526798 0.8608581E-02 0.3418517E-01 0.9044637E-03 0.7288889E+00 -0.1410142E+01 0.6735745E-02 -0.4925197E-02 0.1810548E-02
58 -2.343067 0.343007 -0.074581 0.6124779E-02 0.2183873E-01 0.4458065E-03 0.6469487E+00 -0.1679312E+01 0.4228477E-02 -0.2997272E-02 0.1231205E-02
59 -1.938410 0.359866 -0.693613 0.6982356E-02 0.2490035E-01 0.7171589E-03 0.7059020E+00 -0.2721998E+01 0.4882442E-02 -0.3539796E-02 0.1342645E-02
60 -1.869188 0.430620 0.706617 0.6816125E-02 0.2491827E-01 0.6491336E-03 0.6776278E+00 -0.2042854E+01 0.4856600E-02 -0.3483632E-02 0.1372968E-02
61 -0.003833 2.101929 -1.699914 0.2453735E-01 0.9489330E-01 0.1270804E-01 0.1504609E+01 -0.5179761E+01 0.2176461E-01 -0.1980589E-01 0.1958719E-02
67 2.354643 -1.345659 -0.741341 0.2116894E-01 0.7968328E-01 0.8519448E-02 0.1400913E+01 -0.3710542E+01 0.1793177E-01 -0.1594272E-01 0.1989051E-02
69 -0.016436 2.029189 2.861439 0.1211387E-01 0.5643353E-01 0.1867984E-02 0.7802143E+00 -0.1148749E+01 0.1124018E-01 -0.8371981E-02 0.2868201E-02
70 -0.648456 1.033180 -2.517390 0.2789674E-01 0.1094468E+00 0.1614214E-01 0.1615595E+01 -0.3574036E+01 0.2560871E-01 -0.2385571E-01 0.1752996E-02
72 -0.017056 2.966710 0.265033 0.6122574E-02 0.2564841E-01 0.7610739E-03 0.5505238E+00 -0.2978564E+01 0.4863072E-02 -0.3314040E-02 0.1549032E-02
76 -0.367306 -2.136045 -2.528865 0.5506074E-02 0.2340215E-01 0.6776795E-03 0.5055461E+00 -0.4221140E+01 0.4393311E-02 -0.2936085E-02 0.1457226E-02
79 -0.000455 2.008411 -2.859394 0.1173202E-01 0.5385665E-01 0.1721670E-02 0.7750475E+00 -0.1153255E+01 0.1071534E-01 -0.7966509E-02 0.2748827E-02
81 0.204542 2.095091 1.727198 0.2265055E-01 0.8330740E-01 0.8717328E-02 0.1499895E+01 -0.2773652E+01 0.1909092E-01 -0.1735498E-01 0.1735935E-02
83 0.685595 -0.639390 1.512347 0.9350283E-02 0.3761098E-01 0.1073768E-02 0.7603376E+00 -0.1389927E+01 0.7460040E-02 -0.5517335E-02 0.1942705E-02
86 -0.780636 1.252212 2.368919 0.2892597E-01 0.1158766E+00 0.1930309E-01 0.1620929E+01 -0.5971488E+01 0.2713892E-01 -0.2530869E-01 0.1830229E-02
92 1.557819 0.420518 0.843257 0.5625412E-02 0.2144318E-01 0.3350026E-03 0.5718049E+00 -0.1351747E+01 0.4084752E-02 -0.2808708E-02 0.1276044E-02
95 2.497136 1.770814 0.048796 0.1270240E-01 0.6342952E-01 0.2699219E-02 0.7512734E+00 -0.1263768E+01 0.1255713E-01 -0.9256870E-02 0.3300256E-02
99 0.612848 1.610371 0.003504 0.6664429E-02 0.2626576E-01 0.5014206E-03 0.6191960E+00 -0.1350004E+01 0.5055279E-02 -0.3544118E-02 0.1511161E-02
103 1.488345 0.421057 -0.809863 0.6203077E-02 0.2409237E-01 0.4298571E-03 0.5989799E+00 -0.1368361E+01 0.4616680E-02 -0.3210268E-02 0.1406412E-02
104 2.162392 -0.059694 2.038451 0.4798487E-02 0.1928987E-01 0.4526256E-03 0.4876682E+00 -0.4829435E+01 0.3606939E-02 -0.2391411E-02 0.1215529E-02
105 2.434131 -1.142189 0.572660 0.2386982E-01 0.9186978E-01 0.1216051E-01 0.1484302E+01 -0.6751475E+01 0.2099340E-01 -0.1901936E-01 0.1974043E-02
108 0.676873 1.262613 2.303395 0.2569260E-01 0.1011532E+00 0.1498541E-01 0.1523983E+01 -0.8820993E+01 0.2328203E-01 -0.2127575E-01 0.2006277E-02
109 0.543125 1.050181 -2.479790 0.2341513E-01 0.8944992E-01 0.1056714E-01 0.1476366E+01 -0.3326602E+01 0.2041086E-01 -0.1845923E-01 0.1951625E-02
112 2.162059 -0.097120 -1.985281 0.4968286E-02 0.2015893E-01 0.5001100E-03 0.4944890E+00 -0.6018095E+01 0.3775171E-02 -0.2510608E-02 0.1264562E-02
113 2.015644 0.099273 -2.120114 0.4968022E-02 0.2018990E-01 0.5005885E-03 0.4936868E+00 -0.5899316E+01 0.3780295E-02 -0.2513115E-02 0.1267180E-02
115 1.763988 -2.265360 -0.180146 0.2872084E-01 0.1134291E+00 0.1754036E-01 0.1636379E+01 -0.3891922E+01 0.2663872E-01 -0.2492017E-01 0.1718549E-02
128 2.995877 -2.012469 -0.030424 0.1183692E-01 0.5411747E-01 0.1831900E-02 0.7828408E+00 -0.1201886E+01 0.1078480E-01 -0.8040235E-02 0.2744566E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 118 1 13 2.336199 2.337726 31
2 119 1 24 1.955108 1.955487 28
3 111 1 26 1.764889 1.764931 24
4 127 1 33 2.153637 2.154105 25
5 147 1 39 1.971773 1.972276 24
6 131 1 41 1.770823 1.770838 23
7 130 2 5 1.762919 1.762956 22
8 64 3 15 2.382134 2.383814 30
9 50 3 23 1.795885 1.796008 27
10 136 3 25 1.987103 1.987427 25
11 62 3 34 1.929538 1.930060 26
12 73 3 40 2.072313 2.072775 29
13 135 3 43 1.767132 1.767147 22
14 63 4 16 2.563206 2.564716 35
15 124 4 22 1.871699 1.872105 24
16 101 4 27 1.922012 1.922484 28
17 122 4 35 1.874509 1.874963 23
18 141 4 38 2.009717 2.010196 24
19 123 4 44 1.760787 1.760796 23
20 98 5 13 2.388933 2.390638 30
21 142 5 18 1.964167 1.964745 24
22 110 5 28 1.755600 1.755672 24
23 126 5 29 2.198129 2.198780 25
24 146 5 39 1.964903 1.965601 25
25 143 6 8 1.762524 1.762540 23
26 107 6 15 2.526686 2.528278 30
27 121 6 20 1.945352 1.945799 25
28 117 6 27 1.977756 1.978175 27
29 120 6 31 1.859142 1.859484 22
30 100 6 40 1.893566 1.894005 26
31 137 7 9 1.757858 1.757865 22
32 71 7 16 2.424850 2.426368 29
33 51 7 19 1.964040 1.964953 28
34 138 7 25 1.919377 1.919965 24
35 66 7 32 1.928501 1.929095 27
36 75 7 38 1.914011 1.914522 28
37 85 10 16 2.325435 2.326752 31
38 140 10 17 1.762664 1.762711 22
39 93 10 24 1.935384 1.935773 26
40 87 10 32 2.011932 2.012495 26
41 94 10 35 2.143089 2.143564 29
42 90 10 37 1.771113 1.771130 25
43 114 11 13 2.602350 2.604028 33
44 144 11 20 1.945715 1.946186 24
45 145 11 22 2.036204 2.036547 25
46 133 11 29 1.842126 1.842405 23
47 134 11 33 1.863631 1.864037 23
48 132 11 42 1.762885 1.762908 24
49 88 12 15 2.384913 2.386504 30
50 97 12 18 1.934047 1.934600 26
51 125 12 21 1.756307 1.756408 22
52 91 12 30 1.763416 1.763452 24
53 77 12 31 2.170609 2.171295 28
54 78 12 34 2.019423 2.020108 26
55 96 13 36 1.766066 1.766083 25
56 54 14 19 3.216443 3.272471 35
57 55 14 23 3.193817 3.241949 35
58 139 14 36 1.643936 1.643943 21
59 89 15 36 1.761917 1.761942 25
60 84 16 36 1.769007 1.769028 25
61 116 18 20 3.310619 3.311971 35
62 47 19 45 1.004069 1.004140 21
63 68 21 28 3.189835 3.209843 35
64 46 23 45 1.733941 1.737782 24
65 74 25 27 3.194811 3.197566 35

Timing

Factor
Cpu 152111.77
System 568.12
Elapsed 153650.28


Report data Creative Commons License
This HTML file Creative Commons License