GENERAL INFO

Title: /AsTaW As01Ta01W10O39-1H-iso-36288000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114867
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39TaW10
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: -7
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 0.69
System 0.05
Elapsed 1.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 1.91

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.92
System 0.03
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.42
System 0.09
Elapsed 3.31

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -379.4998 eV
Kinetic Energy 413.2686 eV
Coulomb (Steric+OrbInt) Energy -27.6463 eV
XC Energy -407.3566 eV
Solvation -58.1306 eV
Total Bonding Energy -459.3647 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063303
Orthogonalized Fragments: 0.00043355321113
SCF: 0.00032909691749

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
-0.43036191 2.52439621 -1.63449399 3.03798588

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.70700965 5.03226604 -3.37450833 11.29480794 23.19615822 0.41220171

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.851354 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.565 41.753 227.956 319.274
Internal Energy (kcal.mol-1): 0.889 0.889 125.554 127.332
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.031 221.992
G (kJ.mol-1 // kcal.mol-1) -44185 // -10560.5

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.113244 -2.584975 2.602104
As -0.062171 -0.085936 -0.059841
W 0.114960 2.500350 -2.531222
W -0.084407 2.551118 2.523092
W 2.447450 -2.672579 0.025987
W 2.593387 2.532975 -0.127862
W -2.571736 2.495551 0.084052
W -2.593336 -2.539220 -0.078925
W -2.536142 -0.245407 -2.678500
W -2.547409 0.118595 2.596836
W 2.575580 -0.156745 2.559045
W 2.511938 -0.033942 -2.617069
O 0.945167 -1.049279 0.930021
O -1.070770 -1.040928 -1.024688
O 0.959408 0.900871 -1.021491
O -0.970587 0.945623 0.975188
O -3.037579 -1.100135 1.157831
O 2.971764 -1.160584 -1.129063
O -2.999078 1.145974 -1.074645
O 2.989240 1.197325 1.190163
O 1.360791 -1.141291 -3.333299
O 1.121205 1.148798 2.988805
O -1.153534 1.128747 -2.980993
O -1.229624 -1.134886 3.080021
O -1.131281 3.002003 -1.121786
O -1.249666 -3.006874 1.198818
O 1.127448 3.023638 1.143289
O 1.229760 -3.282335 -1.105912
O 3.417630 -1.461193 1.549285
O -3.450213 -1.559136 -1.541036
O 3.436202 1.571017 -1.458200
O -3.425880 1.542961 1.562845
O 1.523485 -1.443606 3.495401
O 1.547682 1.554844 -3.394998
O -1.523151 1.529571 3.437237
O -1.859464 -1.405628 -3.810605
O -1.612725 -3.667448 -1.332584
O -1.510931 3.397772 1.528536
O 1.590824 -3.456135 1.582350
O 1.482679 3.419468 -1.473756
O -0.207425 -3.814025 3.855450
O 3.910494 -0.158488 -3.676545
O -0.220013 3.719990 -3.733050
O 0.238009 3.757345 3.745240
O 3.817616 -3.749557 -0.197698
O 3.754049 3.787205 0.233653
O -3.765608 3.736716 -0.233280
O -3.897319 -3.647582 0.260838
O -3.903149 0.380479 -3.590680
O -3.791609 -0.171203 3.786524
O 3.775115 0.242462 3.765016
H -0.641819 -3.441587 -1.335601

Total CPs

Type CP Number
3,-3 52
3,+3 13
3,-1 78
3,+1 40

CP type: (3,-3) Atom

CP # x y z rho
1 0.113244 -2.584975 2.602104 0.3882646E+07
2 -0.062171 -0.085936 -0.059841 0.4276088E+05
3 0.114960 2.500350 -2.531222 0.4361414E+07
4 -0.084407 2.551118 2.523092 0.4361414E+07
5 2.447450 -2.672579 0.025987 0.4361415E+07
6 2.593387 2.532975 -0.127862 0.4361415E+07
7 -2.571736 2.495551 0.084052 0.4361414E+07
8 -2.593336 -2.539220 -0.078925 0.4361414E+07
9 -2.536142 -0.245407 -2.678500 0.4361415E+07
10 -2.547409 0.118595 2.596836 0.4361414E+07
11 2.575580 -0.156745 2.559045 0.4361415E+07
12 2.511938 -0.033942 -2.617069 0.4361415E+07
13 0.945167 -1.049279 0.930021 0.3190185E+03
14 -1.070770 -1.040928 -1.024688 0.3190839E+03
15 0.959408 0.900871 -1.021491 0.3190267E+03
16 -0.970587 0.945623 0.975188 0.3190105E+03
17 -3.037579 -1.100135 1.157831 0.3188651E+03
18 2.971764 -1.160584 -1.129063 0.3188093E+03
19 -2.999078 1.145974 -1.074645 0.3189922E+03
20 2.989240 1.197325 1.190163 0.3188438E+03
21 1.360791 -1.141291 -3.333299 0.3193232E+03
22 1.121205 1.148798 2.988805 0.3188747E+03
23 -1.153534 1.128747 -2.980993 0.3188250E+03
24 -1.229624 -1.134886 3.080021 0.3188759E+03
25 -1.131281 3.002003 -1.121786 0.3188572E+03
26 -1.249666 -3.006874 1.198818 0.3188479E+03
27 1.127448 3.023638 1.143289 0.3188790E+03
28 1.229760 -3.282335 -1.105912 0.3192241E+03
29 3.417630 -1.461193 1.549285 0.3190151E+03
30 -3.450213 -1.559136 -1.541036 0.3189084E+03
31 3.436202 1.571017 -1.458200 0.3190277E+03
32 -3.425880 1.542961 1.562845 0.3189337E+03
33 1.523485 -1.443606 3.495401 0.3189071E+03
34 1.547682 1.554844 -3.394998 0.3189293E+03
35 -1.523151 1.529571 3.437237 0.3189344E+03
36 -1.859464 -1.405628 -3.810605 0.3192674E+03
37 -1.612725 -3.667448 -1.332584 0.3187095E+03
38 -1.510931 3.397772 1.528536 0.3189462E+03
39 1.590824 -3.456135 1.582350 0.3188875E+03
40 1.482679 3.419468 -1.473756 0.3189251E+03
41 -0.207425 -3.814025 3.855450 0.3191459E+03
42 3.910494 -0.158488 -3.676545 0.3192244E+03
43 -0.220013 3.719990 -3.733050 0.3192875E+03
44 0.238009 3.757345 3.745240 0.3192704E+03
45 3.817616 -3.749557 -0.197698 0.3192296E+03
46 3.754049 3.787205 0.233653 0.3192706E+03
47 -3.765608 3.736716 -0.233280 0.3192554E+03
48 -3.897319 -3.647582 0.260838 0.3192863E+03
49 -3.903149 0.380479 -3.590680 0.3192311E+03
50 -3.791609 -0.171203 3.786524 0.3192777E+03
51 3.775115 0.242462 3.765016 0.3192669E+03
52 -0.641819 -3.441587 -1.335601 0.4412172E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.124077 -1.113613 1.184482 0.5267002E-02 0.2005079E-01 0.1460298E-03 0.5479667E+00 -0.1502646E+00 0.3799597E-02 -0.2586496E-02 0.1213101E-02
64 1.092623 1.066165 1.051029 0.4620576E-02 0.1809636E-01 0.1211584E-03 0.4881075E+00 -0.1797901E+00 0.3384100E-02 -0.2244111E-02 0.1139990E-02
70 -1.130441 1.093044 -1.120143 0.5438401E-02 0.2111539E-01 0.1611713E-03 0.5488656E+00 -0.2675734E+00 0.4002129E-02 -0.2725409E-02 0.1276720E-02
79 -2.302618 -0.022230 0.007002 0.5266613E-02 0.2162556E-01 0.2131366E-03 0.5080012E+00 -0.4501653E+00 0.4062003E-02 -0.2717615E-02 0.1344388E-02
86 -1.922119 1.917447 1.937081 0.1259093E-01 0.5884966E-01 0.1523784E-02 0.7979317E+00 -0.8510360E+00 0.1176486E-01 -0.8817307E-02 0.2947555E-02
99 0.041436 2.227892 -0.019873 0.4735225E-02 0.1935004E-01 0.1557898E-03 0.4755165E+00 -0.3115947E+00 0.3608393E-02 -0.2379276E-02 0.1229118E-02
101 0.016859 -0.085607 2.305252 0.4443130E-02 0.1791800E-01 0.1411454E-03 0.4618193E+00 -0.3252674E+00 0.3331120E-02 -0.2182740E-02 0.1148380E-02
103 -0.077566 -2.444891 -0.142550 0.3828309E-02 0.1521652E-01 0.1016848E-03 0.4242705E+00 -0.3117718E+00 0.2805083E-02 -0.1806036E-02 0.9990465E-03
111 -0.268382 -0.651360 -2.756145 0.2947831E-02 0.1170910E-01 0.8355976E-04 0.3566650E+00 -0.5231856E+00 0.2125527E-02 -0.1323778E-02 0.8017493E-03
137 2.307321 0.000885 0.045115 0.4344190E-02 0.1795698E-01 0.1514355E-03 0.4438416E+00 -0.2696550E+00 0.3324915E-02 -0.2160586E-02 0.1164329E-02
142 0.725246 -1.505392 -1.586624 0.2946308E-02 0.1140981E-01 0.6178225E-04 0.3657058E+00 -0.9112672E+00 0.2075494E-02 -0.1298537E-02 0.7769576E-03
157 1.945371 -1.958154 1.983322 0.1178152E-01 0.5200579E-01 0.1306247E-02 0.8082837E+00 -0.9185309E+00 0.1041911E-01 -0.7836769E-02 0.2582340E-02
162 1.956007 1.912313 -1.916725 0.1212901E-01 0.5643939E-01 0.1485485E-02 0.7817593E+00 -0.8563263E+00 0.1124498E-01 -0.8380117E-02 0.2864865E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.812314 -1.772197 0.581161 0.1369573E+00 0.5750679E+00 0.1041914E+01 0.4360497E+01 0.1226649E-01 0.2003272E+00 -0.2568875E+00 -0.5656026E-01
56 -1.736072 1.687196 0.521597 0.4655925E-01 0.1864798E+00 0.8490331E-01 0.2226681E+01 0.1777829E-01 0.4838126E-01 -0.5014257E-01 -0.1761312E-02
60 -2.946712 0.064989 0.086117 0.6474625E-02 0.2585141E-01 0.9921384E-03 0.5995424E+00 0.1244288E+01 0.4954362E-02 -0.3445869E-02 0.1508492E-02
62 -3.219753 -0.037185 3.239547 0.2385464E+00 0.8747955E+00 0.3066365E+01 0.7227608E+01 0.2660130E-02 0.4092442E+00 -0.5997895E+00 -0.1905453E+00
63 -3.274851 0.092468 -3.169971 0.2307737E+00 0.8536925E+00 0.2878716E+01 0.7008453E+01 0.2140808E-01 0.3915764E+00 -0.5697297E+00 -0.1781533E+00
65 -3.297894 -3.138098 0.103022 0.2388434E+00 0.8908377E+00 0.3117555E+01 0.7112188E+01 0.4676792E-02 0.4124649E+00 -0.6022203E+00 -0.1897554E+00
66 -3.028500 -2.008386 -0.858244 0.1378215E+00 0.5446113E+00 0.9973544E+00 0.4652874E+01 0.5859045E-01 0.1963522E+00 -0.2565516E+00 -0.6019938E-01
68 -3.008036 1.980692 0.871229 0.1389821E+00 0.5405083E+00 0.1005192E+01 0.4754180E+01 0.3214812E-01 0.1971545E+00 -0.2591819E+00 -0.6202739E-01
69 -1.998388 2.956584 0.848330 0.1222934E+00 0.4859116E+00 0.7679600E+00 0.4272947E+01 0.2278873E-01 0.1674967E+00 -0.2135155E+00 -0.4601880E-01
71 -0.244853 -1.248012 -3.535456 0.4423300E-02 0.1689267E-01 0.5215060E-03 0.4862117E+00 0.1594064E+00 0.3157671E-02 -0.2092174E-02 0.1065497E-02
73 -3.216620 3.165673 -0.086662 0.2351676E+00 0.8651017E+00 0.2977576E+01 0.7136880E+01 0.7072738E-02 0.4014389E+00 -0.5866024E+00 -0.1851635E+00
75 -1.992420 0.870106 3.026375 0.1460330E+00 0.5693382E+00 0.1118928E+01 0.4901487E+01 0.4229546E-01 0.2111648E+00 -0.2799951E+00 -0.6883030E-01
76 -2.169188 -0.871631 -3.288256 0.2313308E+00 0.8926140E+00 0.2980068E+01 0.6729846E+01 0.1464711E-01 0.3990671E+00 -0.5749807E+00 -0.1759136E+00
77 -3.004977 -0.939696 -2.062114 0.1365052E+00 0.5170689E+00 0.9512476E+00 0.4822959E+01 0.3373661E-01 0.1900866E+00 -0.2509059E+00 -0.6081934E-01
78 -2.791976 -0.529531 1.828540 0.1377370E+00 0.5700700E+00 0.1042172E+01 0.4440540E+01 0.7489188E-02 0.2004874E+00 -0.2584574E+00 -0.5796994E-01
80 -1.801852 2.750142 -0.556480 0.1383716E+00 0.5739140E+00 0.1058371E+01 0.4444724E+01 0.1094450E-01 0.2019394E+00 -0.2604003E+00 -0.5846090E-01
81 -2.765893 0.485187 -1.830365 0.7850684E-01 0.3311810E+00 0.3074564E+00 0.2994978E+01 0.4079735E-02 0.9652515E-01 -0.1102551E+00 -0.1372991E-01
83 -1.726837 0.521655 1.748962 0.4558650E-01 0.1820329E+00 0.8040943E-01 0.2202201E+01 0.1149248E-01 0.4704187E-01 -0.4857551E-01 -0.1533636E-02
87 -2.050480 -3.121905 -0.737484 0.1435699E+00 0.5326983E+00 0.1048718E+01 0.5092187E+01 0.1138767E+00 0.2018080E+00 -0.2704415E+00 -0.6863346E-01
88 -1.872425 -2.775001 0.600876 0.1515423E+00 0.6243709E+00 0.1275629E+01 0.4754014E+01 0.2039095E-01 0.2277397E+00 -0.2993866E+00 -0.7164693E-01
89 -1.794669 -1.748359 -0.537480 0.5401080E-01 0.2154205E+00 0.1209897E+00 0.2468655E+01 0.2194976E-01 0.5806170E-01 -0.6226829E-01 -0.4206583E-02
91 -1.767398 -0.624290 -1.808803 0.5156789E-01 0.2073670E+00 0.1112994E+00 0.2374137E+01 0.2063869E-01 0.5507439E-01 -0.5830705E-01 -0.3232656E-02
93 -1.839214 -0.551306 2.840592 0.1633033E+00 0.6808279E+00 0.1514415E+01 0.4938186E+01 0.1250678E-01 0.2535569E+00 -0.3369069E+00 -0.8334995E-01
98 -1.801050 0.483194 -2.822534 0.1282465E+00 0.5329690E+00 0.9023165E+00 0.4216840E+01 0.1371722E-01 0.1824717E+00 -0.2317012E+00 -0.4922945E-01
105 1.381783 -2.147690 -2.154699 0.6677310E-02 0.2713747E-01 0.1195321E-02 0.6012379E+00 0.8504944E+00 0.5202748E-02 -0.3621129E-02 0.1581619E-02
108 -0.844504 2.984243 1.983450 0.1468812E+00 0.5754372E+00 0.1135943E+01 0.4896574E+01 0.4039631E-01 0.2133092E+00 -0.2827590E+00 -0.6944985E-01
109 -0.595669 -1.814544 2.844831 0.1088341E+00 0.4733364E+00 0.6780699E+00 0.3611756E+01 0.2243773E-01 0.1501217E+00 -0.1819093E+00 -0.3178761E-01
112 -0.553524 -0.544425 -0.524625 0.1890706E+00 0.5088193E+00 0.1372852E+01 0.8435086E+01 0.2748011E-01 0.2636338E+00 -0.4000628E+00 -0.1364290E+00
113 -0.499402 0.410356 0.438175 0.1769890E+00 0.4600041E+00 0.1161191E+01 0.8357861E+01 0.3616684E-02 0.2368611E+00 -0.3587212E+00 -0.1218601E+00
116 -0.609627 -2.796325 1.855974 0.1180153E+00 0.5125316E+00 0.8039286E+00 0.3817596E+01 0.6590685E-02 0.1669485E+00 -0.2057642E+00 -0.3881564E-01
117 -0.562166 1.766751 -2.754444 0.1459248E+00 0.6201738E+00 0.1206210E+01 0.4494157E+01 0.1816488E-01 0.2194939E+00 -0.2839444E+00 -0.6445046E-01
119 -0.518738 1.712224 1.713872 0.4609983E-01 0.1857290E+00 0.8373064E-01 0.2199036E+01 0.2159847E-01 0.4797253E-01 -0.4951281E-01 -0.1540281E-02
120 -0.847206 1.998417 2.990182 0.1278910E+00 0.5052214E+00 0.8452549E+00 0.4427904E+01 0.3320744E-01 0.1774149E+00 -0.2285244E+00 -0.5110954E-01
121 -0.548998 2.749576 -1.777928 0.1379257E+00 0.5745661E+00 0.1047957E+01 0.4415857E+01 0.7000477E-02 0.2014778E+00 -0.2593140E+00 -0.5783623E-01
122 -0.009003 2.947870 0.018390 0.6138370E-02 0.2457415E-01 0.8772944E-03 0.5770627E+00 0.1874913E+01 0.4686560E-02 -0.3229582E-02 0.1456978E-02
125 0.062990 -2.186370 -1.003927 0.6180296E-02 0.2369015E-01 0.8434881E-03 0.6054256E+00 0.2950803E+01 0.4545968E-02 -0.3169398E-02 0.1376570E-02
127 0.088959 3.202705 3.183406 0.2376134E+00 0.8717078E+00 0.3041540E+01 0.7205994E+01 0.2628909E-02 0.4070147E+00 -0.5961024E+00 -0.1890877E+00
128 -0.064961 3.159209 -3.180481 0.2390148E+00 0.8849174E+00 0.3102449E+01 0.7168339E+01 0.1502915E-02 0.4117941E+00 -0.6023588E+00 -0.1905647E+00
129 0.894348 -3.033768 2.050887 0.1231814E+00 0.5077715E+00 0.8322015E+00 0.4138598E+01 0.3340325E-01 0.1721895E+00 -0.2174361E+00 -0.4524663E-01
130 -0.058324 -3.246009 3.275978 0.2158387E+00 0.8102188E+00 0.2514846E+01 0.6605306E+01 0.2166727E-02 0.3580258E+00 -0.5134968E+00 -0.1554711E+00
131 0.513531 -1.777521 1.725999 0.4354053E-01 0.1860931E+00 0.8365604E-01 0.1995442E+01 0.1630360E-01 0.4648794E-01 -0.4645259E-01 0.3534272E-04
132 0.859326 -1.973065 3.060623 0.1149207E+00 0.4737029E+00 0.7180859E+00 0.3951579E+01 0.1079213E-01 0.1569452E+00 -0.1954648E+00 -0.3851952E-01
134 0.559422 1.799373 2.755157 0.1527200E+00 0.6389403E+00 0.1315365E+01 0.4705937E+01 0.1656061E-01 0.2317739E+00 -0.3038128E+00 -0.7203885E-01
135 0.878504 1.984544 -2.973855 0.1508403E+00 0.5968373E+00 0.1211238E+01 0.4934991E+01 0.6717859E-01 0.2221973E+00 -0.2951853E+00 -0.7298801E-01
136 0.524687 1.663577 -1.740040 0.5159678E-01 0.2088226E+00 0.1098415E+00 0.2359790E+01 0.1450028E-01 0.5533616E-01 -0.5846667E-01 -0.3130514E-02
138 0.563538 2.787139 1.783269 0.1571089E+00 0.6513780E+00 0.1392160E+01 0.4839284E+01 0.1658528E-01 0.2399048E+00 -0.3169651E+00 -0.7706031E-01
139 0.842011 2.970692 -1.958192 0.1378441E+00 0.5389395E+00 0.9873918E+00 0.4703126E+01 0.3943263E-01 0.1954358E+00 -0.2561367E+00 -0.6070090E-01
140 0.422321 -0.550542 0.416453 0.1814876E+00 0.4805890E+00 0.1250252E+01 0.8341634E+01 0.8248718E-02 0.2471355E+00 -0.3741238E+00 -0.1269883E+00
143 0.427947 0.389573 -0.523396 0.1792427E+00 0.4696862E+00 0.1207345E+01 0.8360027E+01 0.2695067E-02 0.2418889E+00 -0.3663563E+00 -0.1244674E+00
147 2.915618 0.041211 0.003456 0.5080419E-02 0.2029656E-01 0.5490918E-03 0.5097492E+00 0.5909671E+01 0.3813850E-02 -0.2553560E-02 0.1260290E-02
151 1.662015 -1.824362 0.467758 0.4744533E-01 0.1889959E+00 0.8927592E-01 0.2267166E+01 0.2527480E-01 0.4935285E-01 -0.5145674E-01 -0.2103887E-02
153 2.981635 0.808769 -1.998428 0.7870946E-01 0.3149991E+00 0.2894204E+00 0.3162390E+01 0.3312232E-02 0.9400609E-01 -0.1092624E+00 -0.1525632E-01
154 1.726207 -0.595027 1.710118 0.3913267E-01 0.1548759E+00 0.5479257E-01 0.2006913E+01 0.4253527E-01 0.3876358E-01 -0.3880819E-01 -0.4460971E-04
156 1.701154 0.424094 -1.785461 0.4474588E-01 0.1762963E+00 0.7688276E-01 0.2204406E+01 0.2656741E-01 0.4557558E-01 -0.4707708E-01 -0.1501503E-02
158 1.984848 -3.071516 0.857006 0.1444999E+00 0.5491750E+00 0.1073619E+01 0.4992850E+01 0.1598869E-01 0.2057770E+00 -0.2742603E+00 -0.6848328E-01
159 1.786395 -2.999142 -0.581113 0.2224338E+00 0.8605188E+00 0.2748475E+01 0.6539142E+01 0.1893161E-01 0.3778804E+00 -0.5406312E+00 -0.1627507E+00
160 1.995088 0.808739 -3.008768 0.1199315E+00 0.4589762E+00 0.7182489E+00 0.4379034E+01 0.2333251E-01 0.1602407E+00 -0.2057374E+00 -0.4549668E-01
161 1.741601 1.684336 -0.567727 0.3870867E-01 0.1530721E+00 0.5340674E-01 0.1994026E+01 0.3169565E-01 0.3822993E-01 -0.3819183E-01 0.3810005E-04
163 1.801609 0.535234 2.770481 0.1203717E+00 0.5012582E+00 0.7798128E+00 0.4034213E+01 0.1690891E-01 0.1678006E+00 -0.2102867E+00 -0.4248609E-01
164 2.710184 -1.868072 -0.588625 0.1286865E+00 0.5307575E+00 0.8978214E+00 0.4258651E+01 0.8480576E-02 0.1826392E+00 -0.2325890E+00 -0.4994983E-01
165 2.787108 1.818595 0.575499 0.1479608E+00 0.6190150E+00 0.1233094E+01 0.4607760E+01 0.1388249E-01 0.2220139E+00 -0.2892740E+00 -0.6726012E-01
166 1.991217 2.986954 -0.841093 0.1378881E+00 0.5399052E+00 0.9915807E+00 0.4697213E+01 0.3198153E-01 0.1956529E+00 -0.2563296E+00 -0.6067664E-01
167 1.812923 2.777470 0.546302 0.1200281E+00 0.5057555E+00 0.7845582E+00 0.3979335E+01 0.1182155E-01 0.1681497E+00 -0.2098605E+00 -0.4171082E-01
168 2.741285 -0.635569 -1.822340 0.1467058E+00 0.6000922E+00 0.1185137E+01 0.4686055E+01 0.7929818E-02 0.2171847E+00 -0.2843464E+00 -0.6716168E-01
169 3.011961 -0.856048 2.008310 0.1808770E+00 0.7008441E+00 0.1768687E+01 0.5688059E+01 0.5544864E-01 0.2829091E+00 -0.3906072E+00 -0.1076981E+00
170 3.223872 0.058274 3.210841 0.2377424E+00 0.8633162E+00 0.3021964E+01 0.7282620E+01 0.3402134E-02 0.4058529E+00 -0.5958767E+00 -0.1900238E+00
171 3.267292 -0.100473 -3.189408 0.2305378E+00 0.8455627E+00 0.2852050E+01 0.7063789E+01 0.1733634E-01 0.3897969E+00 -0.5682032E+00 -0.1784063E+00
173 2.778539 0.563083 1.829890 0.1294633E+00 0.5474249E+00 0.9323796E+00 0.4170612E+01 0.1138457E-01 0.1863665E+00 -0.2358768E+00 -0.4951029E-01
174 2.941161 -2.026321 0.824417 0.8081420E-01 0.3180506E+00 0.3018462E+00 0.3272877E+01 0.2709658E-02 0.9638096E-01 -0.1132493E+00 -0.1686830E-01
175 3.220772 3.210791 0.066810 0.2380401E+00 0.8637700E+00 0.3028043E+01 0.7293992E+01 0.4133931E-02 0.4064755E+00 -0.5970085E+00 -0.1905330E+00
176 -2.786839 1.767203 -0.538079 0.1877615E+00 0.7687553E+00 0.2010136E+01 0.5518688E+01 0.1638411E-01 0.3048976E+00 -0.4176063E+00 -0.1127088E+00
177 -2.996517 0.873718 2.035267 0.1345343E+00 0.5364818E+00 0.9511401E+00 0.4537113E+01 0.4120545E-01 0.1908336E+00 -0.2475467E+00 -0.5671313E-01
178 0.006930 -3.394361 -1.242300 0.2713423E-01 0.8783985E-01 0.3029312E-01 0.1922136E+01 0.6995553E-02 0.2167498E-01 -0.2139000E-01 0.2849817E-03
179 2.002706 -0.841564 3.043783 0.1564676E+00 0.6097930E+00 0.1299538E+01 0.5134184E+01 0.2679611E-01 0.2320817E+00 -0.3117152E+00 -0.7963347E-01
180 1.888713 -0.630658 -3.004331 0.2356812E+00 0.9004265E+00 0.3088037E+01 0.6881870E+01 0.1193623E-01 0.4082635E+00 -0.5914204E+00 -0.1831569E+00
181 3.187401 -3.254171 -0.094057 0.2315811E+00 0.8535385E+00 0.2888533E+01 0.7050642E+01 0.1283489E-01 0.3930062E+00 -0.5726278E+00 -0.1796216E+00
182 3.030722 2.008279 -0.841982 0.1840713E+00 0.7151850E+00 0.1843569E+01 0.5739026E+01 0.4967080E-01 0.2902169E+00 -0.4016375E+00 -0.1114206E+00
183 -0.859146 -3.490270 -1.333660 0.3192072E+00 -0.1652724E+01 0.5684130E+01 -0.6216328E+01 0.2169887E-02 0.1526241E+00 -0.7184294E+00 -0.5658052E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.003084 -3.071589 0.045915 0.4634353E-02 0.1797513E-01 0.3864014E-03 0.4938437E+00 -0.3703567E+01 0.3365727E-02 -0.2237670E-02 0.1128057E-02
57 -2.946135 -0.287366 -0.287559 0.5953457E-02 0.2483163E-01 0.5217027E-03 0.5426961E+00 -0.1461159E+01 0.4700106E-02 -0.3192305E-02 0.1507801E-02
58 -1.746665 1.716629 -1.721407 0.1185351E-01 0.5824687E-01 0.2294365E-02 0.7290410E+00 -0.1277510E+01 0.1147716E-01 -0.8392601E-02 0.3084557E-02
59 -1.683255 0.488387 -0.534080 0.9651775E-02 0.3686580E-01 0.1179818E-02 0.8178397E+00 -0.1553824E+01 0.7400562E-02 -0.5584676E-02 0.1815887E-02
61 -2.933937 0.232440 0.262760 0.6401903E-02 0.2695029E-01 0.7760798E-03 0.5643713E+00 -0.2254842E+01 0.5125463E-02 -0.3513355E-02 0.1612109E-02
67 -2.235644 -1.205529 -1.343983 0.3152986E-01 0.1336964E+00 0.2616174E-01 0.1621923E+01 -0.8236587E+01 0.3131795E-01 -0.2921180E-01 0.2106149E-02
72 -1.695143 -0.537677 0.539730 0.9421600E-02 0.3601824E-01 0.1089147E-02 0.8040786E+00 -0.1507861E+01 0.7209768E-02 -0.5414978E-02 0.1794791E-02
74 -1.802869 -1.727213 1.798201 0.1212466E-01 0.5973470E-01 0.2373058E-02 0.7381919E+00 -0.1252859E+01 0.1179310E-01 -0.8652530E-02 0.3140572E-02
82 -2.177281 1.203970 1.261977 0.2752398E-01 0.1096565E+00 0.1729678E-01 0.1576755E+01 -0.6151250E+01 0.2548032E-01 -0.2354650E-01 0.1933818E-02
84 0.535844 0.444209 1.651332 0.8156395E-02 0.3203216E-01 0.7969538E-03 0.7109800E+00 -0.1416642E+01 0.6287619E-02 -0.4567198E-02 0.1720420E-02
85 -2.012847 2.011839 2.030314 0.1264495E-01 0.5988192E-01 0.1995125E-02 0.7897922E+00 -0.1101634E+01 0.1195091E-01 -0.8931350E-02 0.3019565E-02
90 2.190231 1.020768 -1.419660 0.2478003E-01 0.9445605E-01 0.1126307E-01 0.1536573E+01 -0.2768563E+01 0.2179012E-01 -0.1996622E-01 0.1823897E-02
92 -1.287992 2.147926 1.163990 0.2804501E-01 0.1127882E+00 0.1824494E-01 0.1581644E+01 -0.6043067E+01 0.2623099E-01 -0.2426492E-01 0.1966069E-02
94 -0.272269 -0.513344 -3.207650 0.3172610E-02 0.1251749E-01 0.1319265E-03 0.3771005E+00 -0.1479177E+01 0.2282930E-02 -0.1436487E-02 0.8464428E-03
95 -1.183105 1.260992 2.180528 0.2739738E-01 0.1095421E+00 0.1712771E-01 0.1566319E+01 -0.5763046E+01 0.2540611E-01 -0.2342668E-01 0.1979431E-02
96 -0.548526 -0.603097 1.684280 0.7960507E-02 0.3038042E-01 0.7236330E-03 0.7198697E+00 -0.1424575E+01 0.5974651E-02 -0.4354197E-02 0.1620454E-02
97 -0.591763 0.470741 -1.664003 0.9387696E-02 0.3655073E-01 0.1128019E-02 0.7876177E+00 -0.1515206E+01 0.7291288E-02 -0.5444894E-02 0.1846394E-02
100 -0.537191 1.619339 -0.547639 0.8760498E-02 0.3391580E-01 0.9060016E-03 0.7564131E+00 -0.1430111E+01 0.6721565E-02 -0.4964180E-02 0.1757385E-02
102 -0.060450 -2.301139 -1.045276 0.6157915E-02 0.2377017E-01 0.7167840E-03 0.5997502E+00 -0.3778771E+01 0.4555702E-02 -0.3168861E-02 0.1386841E-02
104 -0.613756 -1.686305 0.544216 0.9046421E-02 0.3375245E-01 0.9643190E-03 0.8018673E+00 -0.1518700E+01 0.6753116E-02 -0.5068120E-02 0.1684996E-02
106 0.343476 -1.933923 -0.724792 0.5892225E-02 0.2260162E-01 0.5462904E-03 0.5860562E+00 -0.2102470E+01 0.4318845E-02 -0.2987286E-02 0.1331559E-02
107 -0.207438 2.941584 0.212298 0.6054449E-02 0.2530025E-01 0.6877933E-03 0.5477882E+00 -0.2261324E+01 0.4794175E-02 -0.3263286E-02 0.1530889E-02
110 -0.306052 -1.008590 -2.738902 0.3026451E-02 0.1195625E-01 0.1028417E-03 0.3649563E+00 -0.1274106E+01 0.2174522E-02 -0.1359980E-02 0.8145417E-03
114 0.128430 -0.176233 2.973314 0.5330031E-02 0.2140327E-01 0.5009062E-03 0.5236197E+00 -0.2379509E+01 0.4034177E-02 -0.2717537E-02 0.1316640E-02
115 0.617804 -1.596628 -1.688565 0.2953555E-02 0.1133167E-01 0.7047153E-04 0.3697383E+00 -0.1077654E+01 0.2063185E-02 -0.1293452E-02 0.7697328E-03
118 0.535689 1.651633 0.467845 0.7754849E-02 0.3031835E-01 0.7055762E-03 0.6905522E+00 -0.1404017E+01 0.5925409E-02 -0.4271230E-02 0.1654179E-02
123 2.922385 -0.111409 0.156031 0.5061646E-02 0.2052672E-01 0.4915571E-03 0.5009333E+00 -0.3515045E+01 0.3849558E-02 -0.2567436E-02 0.1282122E-02
124 0.193246 2.959750 -0.180339 0.6047509E-02 0.2515849E-01 0.6817511E-03 0.5498229E+00 -0.2243896E+01 0.4769444E-02 -0.3249267E-02 0.1520178E-02
126 1.656774 0.494291 0.527081 0.7468031E-02 0.2906167E-01 0.6605986E-03 0.6765545E+00 -0.1423272E+01 0.5662854E-02 -0.4060289E-02 0.1602564E-02
133 1.992126 -1.999200 2.030796 0.1178735E-01 0.5224825E-01 0.1488296E-02 0.8051958E+00 -0.1067364E+01 0.1046096E-01 -0.7859860E-02 0.2601101E-02
141 1.619065 -0.580372 -0.549853 0.9269293E-02 0.3712865E-01 0.1089808E-02 0.7591279E+00 -0.1435545E+01 0.7362500E-02 -0.5442838E-02 0.1919663E-02
144 2.027945 1.994903 -1.988228 0.1215758E-01 0.5694799E-01 0.1834840E-02 0.7778217E+00 -0.1104397E+01 0.1133697E-01 -0.8436947E-02 0.2900025E-02
145 1.056157 -2.225274 1.412250 0.2725241E-01 0.1054585E+00 0.1442427E-01 0.1612649E+01 -0.3051917E+01 0.2466256E-01 -0.2296050E-01 0.1702060E-02
146 1.730449 1.772856 1.754118 0.1257486E-01 0.6291002E-01 0.2644286E-02 0.7448442E+00 -0.1258702E+01 0.1243743E-01 -0.9147349E-02 0.3290078E-02
148 1.395663 1.012318 -2.195502 0.2905941E-01 0.1141576E+00 0.1751161E-01 0.1658007E+01 -0.3453147E+01 0.2691269E-01 -0.2528598E-01 0.1626715E-02
149 1.339318 2.122657 -1.102017 0.2635785E-01 0.1019861E+00 0.1405365E-01 0.1577327E+01 -0.3690349E+01 0.2370042E-01 -0.2190431E-01 0.1796114E-02
150 1.567368 -2.020323 -2.018203 0.6556864E-02 0.2886791E-01 0.9062661E-03 0.5483083E+00 -0.2221654E+01 0.5470840E-02 -0.3724702E-02 0.1746138E-02
152 1.111949 -1.344408 2.187033 0.2450896E-01 0.9261225E-01 0.1177007E-01 0.1538696E+01 -0.4050952E+01 0.2137296E-01 -0.1959286E-01 0.1780099E-02
155 2.167733 -1.432306 1.047302 0.2581919E-01 0.9986755E-01 0.1292752E-01 0.1556299E+01 -0.3046663E+01 0.2312058E-01 -0.2127428E-01 0.1846306E-02
172 2.912802 0.137965 -0.096274 0.5074704E-02 0.2054111E-01 0.5068268E-03 0.5027365E+00 -0.4969634E+01 0.3853801E-02 -0.2572323E-02 0.1281477E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.417916 2.420140 30
2 109 1 24 2.033337 2.033520 28
3 116 1 26 2.001183 2.001472 27
4 132 1 33 2.022247 2.022584 27
5 129 1 39 1.995510 1.995950 29
6 130 1 41 1.784453 1.784457 23
7 140 2 13 1.709557 1.709568 21
8 112 2 14 1.691216 1.691260 23
9 143 2 15 1.715280 1.715292 21
10 113 2 16 1.720645 1.720649 22
11 136 3 15 2.355996 2.357710 30
12 117 3 23 1.921631 1.922070 27
13 121 3 25 1.947122 1.947598 26
14 135 3 34 1.921661 1.922295 27
15 139 3 40 1.957975 1.958578 28
16 128 3 43 1.744741 1.744750 23
17 119 4 16 2.399778 2.401700 31
18 134 4 22 1.907063 1.907519 29
19 138 4 27 1.896239 1.896638 29
20 120 4 35 1.987260 1.987828 25
21 108 4 38 1.934149 1.934725 27
22 127 4 44 1.747164 1.747173 24
23 151 5 13 2.389400 2.391145 30
24 164 5 18 1.973620 1.974031 26
25 159 5 28 1.770810 1.770869 24
26 174 5 29 2.174659 2.175221 27
27 158 5 39 1.941657 1.942179 26
28 181 5 45 1.757063 1.757086 23
29 161 6 15 2.476332 2.477877 31
30 165 6 20 1.917772 1.918225 28
31 167 6 27 2.001388 2.001784 27
32 182 6 31 1.845399 1.845773 23
33 166 6 40 1.957287 1.957882 27
34 175 6 46 1.746689 1.746701 23
35 56 7 16 2.400016 2.401588 30
36 176 7 19 1.829360 1.829659 23
37 80 7 25 1.945623 1.945993 26
38 68 7 32 1.955459 1.955990 26
39 69 7 38 2.006451 2.007022 30
40 73 7 47 1.751148 1.751164 24
41 89 8 14 2.336141 2.338225 29
42 54 8 17 1.948816 1.949277 27
43 88 8 26 1.912270 1.912598 27
44 66 8 30 1.957696 1.958405 27
45 87 8 37 1.950938 1.952034 27
46 65 8 48 1.744785 1.744801 24
47 91 9 14 2.348460 2.350798 29
48 81 9 19 2.173155 2.173518 28
49 98 9 23 1.972665 1.973054 27
50 77 9 30 1.963475 1.964066 27
51 76 9 36 1.756607 1.756623 22
52 63 9 49 1.758554 1.758579 24
53 83 10 16 2.408337 2.410106 30
54 78 10 17 1.948411 1.948825 27
55 93 10 24 1.881818 1.882132 27
56 177 10 32 1.967147 1.967765 25
57 75 10 35 1.935519 1.936086 28
58 62 10 50 1.745672 1.745680 24
59 154 11 13 2.471556 2.473145 32
60 173 11 20 1.969380 1.969792 26
61 163 11 22 2.001086 2.001508 27
62 169 11 29 1.852093 1.852505 22
63 179 11 33 1.907794 1.908274 24
64 170 11 51 1.747174 1.747186 23
65 156 12 15 2.414559 2.416079 31
66 168 12 18 1.922218 1.922625 25
67 180 12 21 1.750528 1.750563 23
68 153 12 31 2.184750 2.185292 29
69 160 12 34 2.014747 2.015360 26
70 171 12 42 1.758965 1.758992 23
71 125 14 28 3.212933 3.217661 35
72 60 17 19 3.167087 3.174493 35
73 147 18 20 3.307393 3.311618 35
74 105 21 28 3.092328 3.106466 33
75 71 21 36 3.266150 3.268506 35
76 122 25 27 3.198889 3.202458 35
77 178 28 52 1.892334 1.894640 24
78 183 37 52 0.996835 0.996951 22

Timing

Factor
Cpu 196349.18
System 590.81
Elapsed 197993.48


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