SUPPORTING INFORMATION FOR:
Molecular level investigation of the dynamic structure model in molten and solid alkali glasses
Istvan P. Bakk, Istvan Deme, Denes Szieberth, Laszlo Nyulaszi
Supproting information for Section 3.2
A larger system, was investigated (there is a minor ring-strain in the 6 membered siloxane ring for the system in Scheme1), the scheme became more symmetrical, the energy of the transition structure is somewhat higher, but the overall process is not affected.
Scheme S: Onb migration by pentacoordinated intermediers for a system having 8 membered rings
TABLE S: Energy values indicating the stability of each configuration relative to (VI/a), [Kcal/mol]
Structure / Energies relative to (I) Na+I / 0,00
II / 10,60
III / 5,56
IV / 6,9
V / 4,98
VI / 10,96
VII / 1,93
Supproting information for TABLE1
I/a
Li-complexed:
TOTAL ENERGY [HARTREE] =-665.306171
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.000043 0.448849 0.000034
2 14 0 1.565732 -0.282790 0.000009
3 14 0 -1.565881 -0.282513 -0.000015
4 3 0 0.001026 2.275425 -0.000022
5 1 0 -2.448549 0.910883 -0.000139
6 1 0 -1.704630 -1.080759 1.231901
7 1 0 -1.704317 -1.081106 -1.231734
8 1 0 1.704526 -1.080786 1.232070
9 1 0 1.704008 -1.081747 -1.231492
10 1 0 2.448316 0.910694 -0.000739
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-820.0887732
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.025685 0.002690 0.001662
2 14 0 -1.358753 -0.996191 -0.000375
3 14 0 1.698289 -0.357630 -0.000104
4 11 0 -0.556114 2.161838 -0.000304
5 1 0 2.322087 0.989425 -0.003869
6 1 0 2.023616 -1.112191 -1.226508
7 1 0 2.027410 -1.108145 1.227703
8 1 0 -1.373191 -1.816605 -1.226909
9 1 0 -1.382723 -1.807922 1.231884
10 1 0 -2.458937 0.007200 -0.005540
------
K-complexed:
TOTAL ENERGY [HARTREE] = -1257.7499101
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.451215 0.000005 0.000000
2 14 0 -1.100693 -1.567064 -0.000001
3 14 0 -1.100616 1.567098 0.000001
4 19 0 2.199554 -0.000034 0.000000
5 1 0 0.111374 2.429430 -0.000009
6 1 0 -1.896482 1.775878 1.226672
7 1 0 -1.896491 1.775893 -1.226662
8 1 0 -1.896532 -1.775832 1.226690
9 1 0 -1.896611 -1.775779 -1.226648
10 1 0 0.111257 -2.429450 -0.000051
------
I/b
Li-complexed:
TOTAL ENERGY [HARTREE] = -1323.3147013
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.876471 0.000170 -0.000884
2 14 0 2.617865 -1.103074 -1.091098
3 14 0 2.604175 1.107377 1.094654
4 3 0 0.000050 -0.006834 -0.010793
5 8 0 -1.876395 -0.002773 -0.002941
6 14 0 -2.609358 -1.096482 1.102559
7 14 0 -2.612713 1.094371 -1.102765
8 1 0 1.433137 1.753086 1.734043
9 1 0 3.411995 2.069416 0.319822
10 1 0 3.412477 0.342828 2.064502
11 1 0 3.429830 -0.334694 -2.054809
12 1 0 3.423807 -2.062291 -0.310863
13 1 0 1.454129 -1.753508 -1.739301
14 1 0 -1.446323 1.735279 -1.755534
15 1 0 -3.426920 0.321122 -2.060671
16 1 0 -3.415789 2.062670 -0.330808
17 1 0 -3.423391 -2.060517 0.336755
18 1 0 -1.441161 -1.743425 1.746008
19 1 0 -3.412122 -0.319314 2.066939
------
Na-complexed
TOTAL ENERGY [HARTREE] =-1478.0840804
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.268561 0.000063 0.000473
2 14 0 -2.963490 -1.178464 -1.016114
3 14 0 -2.952091 1.182681 1.020089
4 11 0 -0.000175 -0.006970 -0.005898
5 8 0 2.268419 -0.001211 -0.001233
6 14 0 2.957140 1.180426 -1.018493
7 14 0 2.958597 -1.179818 1.018514
8 1 0 -1.760075 1.850539 1.602231
9 1 0 -3.759249 0.518597 2.063519
10 1 0 -3.751855 2.122263 0.208437
11 1 0 -3.763430 -2.114904 -0.201023
12 1 0 -3.772764 -0.509807 -2.054960
13 1 0 -1.777649 -1.851835 -1.604647
14 1 0 1.770156 -1.854351 1.600370
15 1 0 3.763659 -2.115180 0.207224
16 1 0 3.761903 -0.511138 2.061969
17 1 0 3.768943 0.515321 -2.057656
18 1 0 1.767936 1.848211 -1.606511
19 1 0 3.753301 2.120568 -0.203949
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1915.7346482
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.710365 0.000446 0.000678
2 14 0 -3.349333 -1.128106 -1.084899
3 14 0 -3.341504 1.132340 1.087386
4 19 0 0.000248 -0.007194 -0.001105
5 8 0 2.710317 -0.000080 -0.000991
6 14 0 3.342831 1.132562 -1.086130
7 14 0 3.347765 -1.129169 1.084941
8 1 0 -2.130087 1.750881 1.687683
9 1 0 -4.143351 0.441863 2.119057
10 1 0 -4.135884 2.140234 0.354443
11 1 0 -4.149459 -2.130653 -0.350864
12 1 0 -4.147573 -0.433261 -2.116437
13 1 0 -2.142221 -1.754522 -1.685731
14 1 0 2.139733 -1.753389 1.686229
15 1 0 4.146072 -2.133334 0.351148
16 1 0 4.147355 -0.435169 2.115995
17 1 0 4.143852 0.442532 -2.118743
18 1 0 2.132148 1.753317 -1.685618
19 1 0 4.138446 2.138480 -0.351818
------
I/c
Li-complexed:
TOTAL ENERGY [HARTREE] =-1981.3061282
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.879342 -0.529552 0.000080
2 14 0 -2.401776 -1.398467 -1.375999
3 14 0 -2.771469 -0.059213 1.379976
4 3 0 -0.004503 -0.007388 -0.003104
5 8 0 1.400953 -1.349492 -0.007616
6 14 0 2.425330 -1.334008 -1.375650
7 14 0 1.436748 -2.382743 1.353441
8 8 0 0.477441 1.876491 0.003757
9 14 0 1.353309 2.401136 1.374350
10 14 0 -0.040891 2.775585 -1.354247
11 1 0 0.612588 3.508147 2.014040
12 1 0 1.409667 1.207000 2.247517
13 1 0 2.702422 2.821395 0.942337
14 1 0 1.142643 3.373419 -2.006355
15 1 0 -0.693929 1.772888 -2.225888
16 1 0 -0.997373 3.807218 -0.902377
17 1 0 3.784926 -0.946820 -0.945512
18 1 0 2.407221 -2.675709 -1.994372
19 1 0 1.827232 -0.313751 -2.266287
20 1 0 2.758337 -2.263340 2.003342
21 1 0 0.353810 -1.873426 2.225008
22 1 0 1.168523 -3.765155 0.905828
23 1 0 -3.496540 -0.646576 -2.023603
24 1 0 -1.201455 -1.463725 -2.240060
25 1 0 -2.838510 -2.743811 -0.948547
26 1 0 -3.332990 -1.268975 2.016009
27 1 0 -1.771958 0.599809 2.250820
28 1 0 -3.831027 0.881936 0.961464
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2136.0711144
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.047143 -1.086529 -0.002402
2 14 0 -2.958694 -0.818097 1.405158
3 14 0 -2.334864 -1.992883 -1.409506
4 11 0 -0.000396 -0.005340 -0.005290
5 8 0 0.079059 2.308014 -0.000816
6 14 0 -0.551892 3.012465 -1.411555
7 14 0 0.754664 2.963608 1.412829
8 8 0 1.969028 -1.221750 0.001516
9 14 0 2.190233 -2.143055 1.410921
10 14 0 2.900498 -1.018506 -1.403889
11 1 0 -0.239424 3.836354 2.072180
12 1 0 1.059184 1.774116 2.245455
13 1 0 1.987750 3.702441 1.068915
14 1 0 0.500341 3.812165 -2.073306
15 1 0 -0.943525 1.848892 -2.244469
16 1 0 -1.727597 3.837623 -1.063038
17 1 0 4.184688 -0.377366 -1.050932
18 1 0 3.104761 -2.331575 -2.050829
19 1 0 2.073183 -0.125290 -2.251600
20 1 0 3.435358 -1.718333 2.084653
21 1 0 0.999198 -1.821529 2.235174
22 1 0 2.221413 -3.577963 1.057675
23 1 0 -3.547348 -1.482046 -2.082966
24 1 0 -1.124917 -1.758516 -2.235635
25 1 0 -2.467655 -3.421188 -1.053110
26 1 0 -3.235989 -2.111895 2.063645
27 1 0 -2.076763 0.031713 2.242327
28 1 0 -4.205086 -0.106206 1.052252
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2573.7158318
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.165245 -1.697553 0.015325
2 14 0 -3.034837 -1.586373 1.457528
3 14 0 -2.282931 -2.583099 -1.416439
4 19 0 0.000764 -0.002374 -0.014001
5 8 0 -0.387957 2.720364 -0.011387
6 14 0 -1.126640 3.250840 -1.433056
7 14 0 0.171984 3.430456 1.413496
8 8 0 2.555083 -1.022605 -0.006023
9 14 0 2.918573 -1.776775 1.459062
10 14 0 3.352413 -0.732555 -1.464768
11 1 0 -0.948286 4.088091 2.120084
12 1 0 0.694004 2.288241 2.206853
13 1 0 1.254904 4.388464 1.103217
14 1 0 -0.233659 4.194044 -2.139527
15 1 0 -1.315113 2.010837 -2.228842
16 1 0 -2.430867 3.871816 -1.116942
17 1 0 4.538007 0.118321 -1.226376
18 1 0 3.724462 -2.016625 -2.096736
19 1 0 2.348497 -0.012841 -2.289921
20 1 0 4.061187 -1.094795 2.103973
21 1 0 1.683965 -1.610780 2.268274
22 1 0 3.201801 -3.209565 1.227661
23 1 0 -3.561549 -2.274645 -2.091818
24 1 0 -1.132574 -2.112466 -2.230080
25 1 0 -2.158163 -4.027032 -1.123363
26 1 0 -3.036199 -2.896414 2.142991
27 1 0 -2.290471 -0.577429 2.254077
28 1 0 -4.409392 -1.118707 1.177656
------
I/d:
Li-complexed:
TOTAL ENERGY [HARTREE] =-2639.2792484
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.374725 -1.465349 0.489649
2 14 0 2.406429 -1.889792 -0.799582
3 14 0 1.438507 -2.142686 2.055389
4 3 0 -0.002487 -0.001616 0.000450
5 8 0 -1.356360 -0.503138 -1.478119
6 14 0 -1.396149 -2.069197 -2.156271
7 14 0 -2.402188 0.773427 -1.905892
8 8 0 1.345163 1.488563 -0.492375
9 14 0 1.390293 2.168919 -2.057191
10 14 0 2.373906 1.927493 0.794101
11 8 0 -1.363123 0.480849 1.479657
12 14 0 -2.375793 -0.817799 1.920243
13 14 0 -1.434784 2.049441 2.149586
14 1 0 3.711974 1.346644 0.557044
15 1 0 2.436461 3.403314 0.867872
16 1 0 1.757519 1.357034 2.010938
17 1 0 2.808181 2.284016 -2.464908
18 1 0 0.652145 1.234212 -2.930609
19 1 0 0.738852 3.495250 -2.018724
20 1 0 -0.814967 2.023538 3.491372
21 1 0 -0.680940 2.922012 1.226859
22 1 0 -2.857692 2.448197 2.227876
23 1 0 -2.434934 -0.893225 3.396092
24 1 0 -3.717437 -0.595981 1.341545
25 1 0 -1.745319 -2.026395 1.347655
26 1 0 2.859805 -2.228158 2.458370
27 1 0 0.685026 -1.221362 2.929923
28 1 0 0.813781 -3.481969 2.021491
29 1 0 2.488027 -3.364616 -0.874550
30 1 0 1.780298 -1.326176 -2.014790
31 1 0 3.737083 -1.291566 -0.564294
32 1 0 -2.478818 0.848736 -3.380944
33 1 0 -3.732366 0.521707 -1.313230
34 1 0 -1.792975 1.995620 -1.338902
35 1 0 -2.812110 -2.487140 -2.257143
36 1 0 -0.757595 -2.027596 -3.488768
37 1 0 -0.642848 -2.935951 -1.227388
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2794.0490266
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.620518 -1.744782 -0.225248
2 14 0 -2.556230 -1.908844 1.178044
3 14 0 -1.679688 -2.590953 -1.695059
4 11 0 -0.007977 0.000478 0.000638
5 8 0 1.591608 -0.230144 1.757662
6 14 0 1.633202 -1.691088 2.620064
7 14 0 2.533766 1.169332 1.915177
8 8 0 -1.592066 1.771812 0.202850
9 14 0 -1.660920 2.611984 1.675733
10 14 0 -2.499466 1.961929 -1.215822
11 8 0 1.619880 0.201858 -1.735559
12 14 0 2.504502 -1.232063 -1.916242
13 14 0 1.730556 1.679779 -2.562178
14 1 0 -3.899453 1.561541 -0.956485
15 1 0 -2.418792 3.366923 -1.670545
16 1 0 -1.866321 1.049222 -2.196921
17 1 0 -3.059854 2.626968 2.157283
18 1 0 -0.788257 1.851763 2.598261
19 1 0 -1.150365 3.985351 1.474647
20 1 0 1.352675 1.473498 -3.977075
21 1 0 0.773165 2.579110 -1.880798
22 1 0 3.113246 2.193823 -2.448062
23 1 0 2.451322 -1.671821 -3.327240
24 1 0 3.898327 -1.005470 -1.476346
25 1 0 1.828201 -2.209083 -1.030212
26 1 0 -3.069906 -2.580268 -2.201300
27 1 0 -0.776053 -1.853013 -2.605670
28 1 0 -1.200450 -3.973253 -1.478664
29 1 0 -2.495769 -3.308139 1.653007
30 1 0 -1.933105 -0.988935 2.158934
31 1 0 -3.947705 -1.500384 0.887512
32 1 0 2.510072 1.626261 3.321559
33 1 0 3.913556 0.882938 1.466193
34 1 0 1.889408 2.162962 1.023743
35 1 0 3.012390 -2.226291 2.595536
36 1 0 1.178998 -1.448590 4.006464
37 1 0 0.701081 -2.591363 1.905484
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3231.692566
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.928642 -1.845698 0.891319
2 14 0 2.760414 -2.501577 -0.417338
3 14 0 1.962784 -2.009594 2.567915
4 19 0 0.006083 -0.002240 -0.005751
5 8 0 1.903074 1.856628 -0.923903
6 14 0 1.888942 2.045505 -2.598064
7 14 0 2.768007 2.496418 0.371145
8 8 0 -1.901425 0.900292 1.851012
9 14 0 -2.729999 -0.406113 2.515168
10 14 0 -1.913205 2.575660 2.028653
11 8 0 -1.938819 -0.913739 -1.820120
12 14 0 -1.924979 -2.585180 -2.032251
13 14 0 -2.815757 0.388158 -2.428481
14 1 0 4.184839 2.079971 0.279339
15 1 0 2.642914 3.970391 0.383286
16 1 0 2.134284 1.909310 1.578515
17 1 0 3.232075 1.753642 -3.145552
18 1 0 0.898325 1.053910 -3.084107
19 1 0 1.459402 3.419106 -2.940569
20 1 0 -1.544558 2.932018 3.416372
21 1 0 -0.889293 3.066591 1.074139
22 1 0 -3.249043 3.106132 1.677922
23 1 0 -2.595576 -0.392433 3.988340
24 1 0 -4.151227 -0.356885 2.106655
25 1 0 -2.069503 -1.605906 1.942097
26 1 0 3.322690 -1.715694 3.071195
27 1 0 0.990878 -1.006906 3.068541
28 1 0 1.538286 -3.376214 2.943144
29 1 0 2.618474 -3.974084 -0.419552
30 1 0 2.108525 -1.913644 -1.614655
31 1 0 4.183410 -2.100830 -0.356320
32 1 0 -2.744335 0.399011 -3.906025
33 1 0 -4.217075 0.308801 -1.960306
34 1 0 -2.151333 1.590413 -1.865062
35 1 0 -3.254760 -3.142478 -1.700617
36 1 0 -1.543530 -2.906577 -3.425047
37 1 0 -0.898130 -3.080826 -1.083402
------
I/e:
Uncomplexed:
TOTAL ENERGY [HARTREE] =-1024.0304617
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.343202 0.260710 -0.000017
2 14 0 -0.000011 1.194682 0.000003
3 8 0 -1.342594 0.259779 -0.000003
4 14 0 -2.691603 -0.683325 -0.000001
5 14 0 2.691400 -0.683555 0.000004
6 1 0 -0.000279 2.024963 -1.224488
7 1 0 -0.000281 2.024924 1.224522
8 1 0 -2.297594 -2.113521 -0.009282
9 1 0 -3.494355 -0.400166 1.215396
10 1 0 -3.503534 -0.386980 -1.206105
11 1 0 2.296234 -2.113465 0.003619
12 1 0 3.497201 -0.397021 -1.212571
13 1 0 3.500740 -0.391874 1.208984
------
Li:
TOTAL ENERGY [HARTREE] =-2055.4678839
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.582198 0.889885 -0.886368
2 14 0 2.685586 -0.002658 0.000334
3 8 0 1.579545 -0.892441 0.886497
4 14 0 1.565213 -2.097936 2.092278
5 14 0 1.571481 2.097701 -2.089876
6 3 0 0.000005 0.000438 -0.000737
7 8 0 -1.581139 -0.890081 -0.887321
8 14 0 -1.569051 -2.097941 -2.090777
9 14 0 -2.685582 0.002249 -0.001715
10 8 0 -1.580598 0.892701 0.885090
11 14 0 -1.567649 2.098466 2.090615
12 1 0 3.491947 0.866467 0.875865
13 1 0 3.490043 -0.873867 -0.874879
14 1 0 0.133523 -2.337476 2.369775
15 1 0 2.226496 -3.303493 1.551303
16 1 0 2.273226 -1.575656 3.279434
17 1 0 0.140329 2.353690 -2.355157
18 1 0 2.250916 3.294689 -1.552345
19 1 0 2.263582 1.569612 -3.283816
20 1 0 -0.137635 -2.350395 -2.358001
21 1 0 -2.244700 -3.296601 -1.552199
22 1 0 -2.264181 -1.571697 -3.283773
23 1 0 -0.136057 2.348519 2.359200
24 1 0 -2.241310 3.298998 1.553740
25 1 0 -2.264220 1.571070 3.282266
26 1 0 -3.492337 -0.866997 0.873341
27 1 0 -3.489651 0.872966 -0.877767
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2210.2333089
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.995283 -0.905731 -0.906333
2 14 0 -2.036125 -2.105991 -2.108100
3 14 0 -3.061529 0.005154 0.000168
4 8 0 -1.990989 0.909144 0.908128
5 14 0 -2.022218 2.104539 2.114675
6 11 0 0.000001 -0.000900 -0.002367
7 8 0 1.992437 -0.917427 0.896797
8 14 0 3.061240 -0.005038 -0.005307
9 8 0 1.993066 0.914240 -0.901097
10 14 0 2.028982 2.125208 -2.091982
11 14 0 2.029900 -2.123432 2.092925
12 1 0 -3.875471 -0.863298 0.871386
13 1 0 -3.867204 0.879412 -0.872972
14 1 0 -0.597119 2.360394 2.421849
15 1 0 -2.681094 3.311598 1.573170
16 1 0 -2.741341 1.575399 3.292503
17 1 0 -0.612923 -2.387394 -2.401090
18 1 0 -2.721265 -3.298803 -1.567596
19 1 0 -2.735123 -1.569443 -3.294665
20 1 0 0.604597 2.403400 -2.382496
21 1 0 2.708907 3.316184 -1.540949
22 1 0 2.730127 1.602325 -3.283377
23 1 0 0.606004 -2.397542 2.389393
24 1 0 2.705784 -3.317969 1.544626
25 1 0 2.736284 -1.596560 3.279440
26 1 0 3.877440 0.855401 0.871739
27 1 0 3.865045 -0.871183 -0.888199
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2647.8769231
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.477910 0.921776 -0.915714
2 14 0 3.514353 -0.004240 -0.000576
3 8 0 2.474215 -0.925584 0.915078
4 14 0 2.482458 -2.118999 2.109338
5 14 0 2.490929 2.120314 -2.104789
6 19 0 -0.000009 0.001297 -0.002277
7 8 0 -2.476521 -0.922196 -0.916609
8 14 0 -2.487835 -2.120394 -2.106053
9 14 0 -3.514366 0.002576 -0.001798
10 8 0 -2.475624 0.925159 0.914189
11 14 0 -2.485523 2.119621 2.107378
12 1 0 4.330597 0.860514 0.874142
13 1 0 4.326073 -0.872723 -0.875779
14 1 0 1.048804 -2.371908 2.392595
15 1 0 3.137657 -3.335602 1.583755
16 1 0 3.175164 -1.607715 3.311180
17 1 0 1.058191 2.389050 -2.377922
18 1 0 3.162212 3.327784 -1.578428
19 1 0 3.170438 1.606920 -3.313244
20 1 0 -1.054734 -2.385314 -2.380995
21 1 0 -3.155249 -3.329779 -1.579164
22 1 0 -3.170235 -1.608492 -3.313510
23 1 0 -1.052109 2.381628 2.383499
24 1 0 -3.151055 3.331642 1.584200
25 1 0 -3.168948 1.604854 3.313045
26 1 0 -4.329903 -0.863177 0.872588
27 1 0 -4.326793 0.870158 -0.877239
------
I/f
Li-complexed:
TOTAL ENERGY [HARTREE] =-2787.5989239
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.027095 -1.289741 -1.238569
2 14 0 -2.709970 -1.219692 -1.074748
3 8 0 -2.968159 -0.031737 0.021436
4 14 0 -2.715439 1.207136 1.061016
5 8 0 -1.033501 1.282853 1.231859
6 14 0 -0.093252 2.136858 2.368446
7 14 0 -0.078313 -2.144944 -2.367432
8 3 0 0.000407 -0.004348 -0.000987
9 8 0 1.036018 -1.230404 1.287380
10 14 0 2.717594 -1.056062 1.210775
11 8 0 2.967419 -0.010480 -0.023633
12 14 0 2.707381 1.076366 -1.219658
13 8 0 1.024734 1.242461 -1.284707
14 14 0 0.072988 2.378801 -2.125611
15 14 0 0.099105 -2.364313 2.149327
16 1 0 -1.276756 -1.825191 2.152020
17 1 0 0.159614 -3.661712 1.442563
18 1 0 0.637901 -2.475961 3.521673
19 1 0 -1.297053 1.824348 -2.132795
20 1 0 0.119685 3.665591 -1.398758
21 1 0 0.605254 2.518250 -3.497875
22 1 0 -0.610588 -3.519144 -2.486919
23 1 0 -0.130838 -1.434349 -3.663084
24 1 0 1.293461 -2.144052 -1.817777
25 1 0 1.281486 2.141230 1.825876
26 1 0 -0.629470 3.509355 2.489765
27 1 0 -0.150461 1.422491 3.661787
28 1 0 3.193211 -0.473497 2.477796
29 1 0 3.318802 -2.367060 0.905654
30 1 0 3.300902 2.380952 -0.873274
31 1 0 3.183302 0.538782 -2.505954
32 1 0 -3.314514 0.908034 2.374307
33 1 0 -3.190542 2.472470 0.474213
34 1 0 -3.299677 -0.860745 -2.377689
35 1 0 -3.191600 -2.508464 -0.548323
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2942.3716894
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.094413 2.480189 0.105811
2 14 0 -1.283608 3.449995 0.254528
3 14 0 1.749825 2.654184 0.005440
4 8 0 2.240940 1.081585 -0.139178
5 14 0 3.165870 -0.287812 -0.204370
6 8 0 2.001376 -1.479962 -0.155940
7 14 0 1.860157 -3.163696 -0.186052
8 11 0 0.002767 -0.005278 -0.012937
9 8 0 -1.165077 -0.439538 -2.166808
10 14 0 -2.577689 -1.071081 -1.546609
11 8 0 -2.300854 -0.964710 0.080681
12 14 0 -2.405203 -1.175360 1.718227
13 8 0 -0.918411 -0.616163 2.222829
14 14 0 -0.034337 -0.367520 3.640913
15 14 0 -0.460678 -0.057348 -3.655415
16 1 0 1.225945 0.276372 3.206718
17 1 0 -0.800252 0.520593 4.542132
18 1 0 0.234319 -1.673918 4.280218
19 1 0 0.848720 0.548123 -3.324462
20 1 0 -0.285636 -1.298709 -4.440296
21 1 0 -1.326387 0.907014 -4.368273
22 1 0 -0.900964 4.747269 0.853610
23 1 0 -1.868545 3.635109 -1.091543
24 1 0 -2.218811 2.709029 1.129518
25 1 0 0.404434 -3.432798 -0.187731
26 1 0 2.496235 -3.682838 -1.416335
27 1 0 2.499648 -3.725361 1.023540
28 1 0 -2.557521 -2.605789 2.043658
29 1 0 -3.481707 -0.330814 2.267107
30 1 0 -2.732954 -2.481332 -1.949483
31 1 0 -3.724950 -0.224152 -1.921535
32 1 0 4.041423 -0.372651 0.979368
33 1 0 3.899276 -0.343421 -1.482132
34 1 0 2.117366 3.413850 -1.203701
35 1 0 2.280107 3.242220 1.249512
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3380.0151093
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.635397 -1.285552 -2.000061
2 14 0 -0.831119 -2.130468 -3.213858
3 14 0 -3.155360 -0.901756 -1.449990
4 8 0 -2.851589 -0.024637 -0.078572
5 14 0 -3.260290 0.840673 1.272799
6 8 0 -1.786584 1.246618 1.923958
7 14 0 -1.074012 2.064192 3.211156
8 19 0 -0.000445 0.014928 0.009581
9 8 0 1.721477 1.983765 -1.234569
10 14 0 3.215859 1.368354 -0.849679
11 8 0 2.852089 0.006433 0.019362
12 14 0 3.201794 -1.332601 0.928734
13 8 0 1.701181 -1.929385 1.318987
14 14 0 0.935614 -3.182370 2.141891
15 14 0 0.967611 3.258710 -2.034353
16 1 0 -0.514599 -2.942805 1.948094
17 1 0 1.334907 -4.478373 1.551079
18 1 0 1.288082 -3.118826 3.577044
19 1 0 -0.484966 3.022733 -1.854464
20 1 0 1.370426 4.539245 -1.413015
21 1 0 1.328396 3.224320 -3.468445
22 1 0 -1.237912 -3.552255 -3.177809
23 1 0 -1.137971 -1.521991 -4.526708
24 1 0 0.609577 -1.988165 -2.894879
25 1 0 0.386223 1.910299 3.005396
26 1 0 -1.459993 3.491339 3.164378
27 1 0 -1.491010 1.439396 4.485438
28 1 0 3.923777 -0.933231 2.152322
29 1 0 3.942410 -2.314431 0.113360
30 1 0 3.955851 2.322998 -0.001709
31 1 0 3.944703 0.999049 -2.078368
32 1 0 -4.010589 -0.016957 2.210392
33 1 0 -3.996976 2.059044 0.884950
34 1 0 -3.855299 -0.058659 -2.438293
35 1 0 -3.897357 -2.130581 -1.107427
------
Uncomplexed:
TOTAL ENERGY [HARTREE] =-1390.0939017
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.300979 0.195005 0.376974
2 14 0 -3.431019 1.056541 -0.458267
3 14 0 -1.280509 -0.925483 0.999330
4 8 0 -0.001008 -1.170488 0.000239
5 14 0 1.281104 -0.929911 -0.996565
6 8 0 2.301836 0.190475 -0.374639
7 14 0 3.430490 1.059417 0.454618
8 1 0 -4.538504 0.161727 -0.879545
9 1 0 -3.967007 2.126990 0.416409
10 1 0 -2.805064 1.662624 -1.658944
11 1 0 2.801091 1.680933 1.645558
12 1 0 4.534297 0.167207 0.890746
13 1 0 3.972398 2.118402 -0.430360
14 1 0 0.789201 -0.432849 -2.298948
15 1 0 1.997627 -2.216437 -1.130234
16 1 0 -0.785195 -0.425738 2.299369
17 1 0 -1.998560 -2.210673 1.137718
------
I/g
Li-complexed:
TOTAL ENERGY [HARTREE] =-1105.5030538
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.047115 1.034466 0.283563
2 14 0 0.440697 1.685596 -0.216283
3 8 0 1.419488 0.389405 0.284183
4 14 0 1.239306 -1.224444 -0.217240
5 8 0 -0.371977 -1.423062 0.285500
6 14 0 -1.680440 -0.461161 -0.216628
7 3 0 0.001170 -0.001833 1.824351
8 1 0 0.746489 2.855978 0.612977
9 1 0 0.487370 1.862756 -1.675812
10 1 0 1.367063 -1.351383 -1.677280
11 1 0 2.101447 -2.075758 0.609109
12 1 0 -1.854898 -0.510477 -1.676542
13 1 0 -2.848046 -0.781957 0.610642
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1260.2865334
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.714776 -1.317034 0.003791
2 14 0 -0.899768 -1.481728 -0.457028
3 8 0 -1.488012 0.040777 -0.020172
4 14 0 -0.815552 1.524075 -0.469632
5 8 0 0.786118 1.272903 -0.002023
6 14 0 1.751718 -0.050923 -0.410732
7 11 0 -0.064405 0.015448 2.112088
8 1 0 -1.528311 -2.483693 0.416074
9 1 0 -1.027484 -1.708783 -1.905269
10 1 0 -0.926338 1.744160 -1.920361
11 1 0 -1.389033 2.567855 0.392308
12 1 0 2.064543 -0.062421 -1.848585
13 1 0 2.902456 -0.080157 0.503580
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1697.948538
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.372625 0.271522 -1.484287
2 14 0 0.721398 1.645811 -0.585086
3 8 0 0.362564 1.151291 0.978554
4 14 0 0.716396 -0.313180 1.719343
5 8 0 0.368140 -1.422640 0.508178
6 14 0 0.727348 -1.329967 -1.128688
7 19 0 -2.357697 -0.002443 -0.005978
8 1 0 -0.249816 2.688619 -0.961461
9 1 0 2.135004 2.032595 -0.717701
10 1 0 2.128952 -0.384454 2.125464
11 1 0 -0.257812 -0.513229 2.807272
12 1 0 2.142152 -1.639609 -1.388508
13 1 0 -0.240857 -2.176186 -1.849012
------
Uncoordinated:
TOTAL ENERGY [HARTREE] =-1098.1751667
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.282366 0.845102 0.000000
2 14 0 0.104351 1.760687 0.000000
3 8 0 1.373140 0.687776 -0.000002
4 14 0 1.472858 -0.970751 0.000000
5 8 0 -0.090828 -1.532581 0.000000
6 14 0 -1.577194 -0.790061 0.000000
7 1 0 0.153365 2.586860 1.223130
8 1 0 0.153386 2.586861 -1.223128
9 1 0 2.163769 -1.426336 -1.223082
10 1 0 2.163781 -1.426314 1.223084
11 1 0 -2.317042 -1.160839 -1.223108
12 1 0 -2.317034 -1.160860 1.223106
------
I/h
Li-complexed:
TOTAL ENERGY [HARTREE] =-1471.6074716
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.588944 1.712992 -0.313090
2 14 0 -2.025259 0.989022 0.179199
3 8 0 -1.713088 -0.588909 -0.312622
4 14 0 -0.989188 -2.025457 0.179031
5 8 0 0.588862 -1.712857 -0.312018
6 14 0 2.025653 -0.989050 0.178893
7 8 0 1.713051 0.588997 -0.312260
8 14 0 0.988848 2.025406 0.179176
9 3 0 -0.000067 -0.000028 -1.386370
10 1 0 1.058026 2.168414 1.643949
11 1 0 1.530601 3.134188 -0.610481
12 1 0 3.133673 -1.530371 -0.612145
13 1 0 2.169960 -1.059299 1.643470
14 1 0 -1.530339 -3.133912 -0.611507
15 1 0 -1.059621 -2.169000 1.643680
16 1 0 -3.134342 1.530617 -0.610140
17 1 0 -2.167558 1.058766 1.644018
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1626.3835225
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.010158 1.844038 0.153221
2 14 0 1.567266 1.584225 -0.352558
3 8 0 1.847404 0.010233 0.153113
4 14 0 1.584472 -1.566554 -0.352903
5 8 0 0.010201 -1.844420 0.153434
6 14 0 -1.567089 -1.584025 -0.352846
7 8 0 -1.847494 -0.010162 0.152794
8 14 0 -1.584669 1.566950 -0.352435
9 11 0 0.000070 -0.000698 1.865472
10 1 0 -1.676526 1.658443 -1.821184
11 1 0 -2.477331 2.451256 0.404789
12 1 0 -2.450388 -2.478354 0.403581
13 1 0 -1.657092 -1.675904 -1.821695
14 1 0 2.477691 -2.451278 0.403163
15 1 0 1.675310 -1.657061 -1.821790
16 1 0 2.450310 2.478522 0.404202
17 1 0 1.657911 1.676193 -1.821358
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2064.0386945
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.041134 1.861883 -0.087037
2 14 0 1.608509 1.539737 -0.567622
3 8 0 1.868034 -0.040477 -0.089395
4 14 0 1.538508 -1.604665 -0.576106
5 8 0 -0.041642 -1.859380 -0.095765
6 14 0 -1.609560 -1.534749 -0.573788
7 8 0 -1.868605 0.042704 -0.086978
8 14 0 -1.539476 1.609386 -0.566407
9 19 0 0.002205 -0.010467 2.219871
10 1 0 -1.654221 1.730024 -2.032174
11 1 0 -2.399423 2.511421 0.211050
12 1 0 -2.508051 -2.401279 0.200534
13 1 0 -1.729967 -1.644332 -2.039939
14 1 0 2.398868 -2.510299 0.196791
15 1 0 1.652066 -1.719065 -2.042436
16 1 0 2.507982 2.402009 0.210262
17 1 0 1.727759 1.656614 -2.033316
------
Uncoordinated:
TOTAL ENERGY [HARTREE] =-1464.2512609
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.270278 1.888363 0.002899
2 14 0 -1.831929 1.373122 -0.000887
3 8 0 -1.888403 -0.270283 -0.004900
4 14 0 -1.373133 -1.831917 0.001988
5 8 0 0.270275 -1.888351 0.001423
6 14 0 1.831933 -1.373131 -0.001309
7 8 0 1.888403 0.270279 -0.001460
8 14 0 1.373131 1.831921 0.000933
9 1 0 1.870329 2.492585 1.225535
10 1 0 1.867968 2.495267 -1.223192
11 1 0 2.491891 -1.869097 -1.226800
12 1 0 2.495963 -1.869236 1.221921
13 1 0 -1.869930 -2.499155 -1.219168
14 1 0 -1.868373 -2.488669 1.229538
15 1 0 -2.492102 1.871671 -1.225194
16 1 0 -2.495753 1.866640 1.223522
------
I/i
Li-complexed:
TOTAL ENERGY [HARTREE] =-1837.6935752
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.245969 0.210142 -0.015038
2 14 0 2.439925 -1.435768 0.051812
3 8 0 0.839259 -1.893525 -0.123184
4 14 0 -0.606759 -2.719364 0.021554
5 8 0 -1.634999 -1.415434 -0.087014
6 14 0 -2.835196 -0.269030 0.069238
7 8 0 -1.906738 1.105080 -0.064582
8 14 0 -1.112724 2.561410 0.026485
9 8 0 0.455092 1.996376 -0.131314
10 14 0 2.116307 1.862262 0.041022
11 3 0 -0.005732 -0.003599 -0.294087
12 1 0 2.792972 2.472576 -1.111588
13 1 0 2.536941 2.377003 1.353727
14 1 0 -1.304678 3.184454 1.345888
15 1 0 -1.463746 3.411718 -1.118987
16 1 0 2.947985 -1.848799 1.369488
17 1 0 3.227836 -1.909203 -1.094413
18 1 0 -3.451544 -0.348441 1.403070
19 1 0 -3.774314 -0.361081 -1.056669
20 1 0 -0.708160 -3.360994 1.342222
21 1 0 -0.796487 -3.620695 -1.122980
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1992.4676909
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.211724 0.037723 0.194355
2 14 0 2.191290 1.647152 -0.243599
3 8 0 0.643847 2.099428 0.185802
4 14 0 -0.891189 2.587569 -0.248601
5 8 0 -1.807734 1.264765 0.190333
6 14 0 -2.744447 -0.046979 -0.239646
7 8 0 -1.763098 -1.325639 0.190470
8 14 0 -0.801928 -2.616245 -0.249033
9 8 0 0.715391 -2.076508 0.186461
10 14 0 2.246434 -1.571613 -0.243073
11 11 0 -0.000238 0.000281 1.378460
12 1 0 3.235949 -2.274594 0.582682
13 1 0 2.440084 -1.703677 -1.699601
14 1 0 -0.870076 -2.834375 -1.706502
15 1 0 -1.153978 -3.781615 0.571356
16 1 0 2.380452 1.785377 -1.700144
17 1 0 3.156047 2.383859 0.582052
18 1 0 -2.984889 -0.051204 -1.695172
19 1 0 -3.954651 -0.067701 0.590976
20 1 0 -0.967511 2.804718 -1.705799
21 1 0 -1.282084 3.739603 0.573051
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2430.1180972
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.239462 0.094701 0.032643
2 14 0 2.131266 1.689586 -0.431642
3 8 0 0.598498 2.144120 0.034416
4 14 0 -0.948225 2.544359 -0.434929
5 8 0 -1.864828 1.235927 0.033574
6 14 0 -2.719640 -0.115240 -0.430875
7 8 0 -1.752296 -1.387995 0.034805
8 14 0 -0.729732 -2.615269 -0.434511
9 8 0 0.778460 -2.086882 0.032985
10 14 0 2.267411 -1.503699 -0.431471
11 19 0 -0.000710 0.000276 1.932927
12 1 0 3.304155 -2.197606 0.344949
13 1 0 2.419880 -1.606762 -1.896302
14 1 0 -0.777606 -2.786001 -1.900216
15 1 0 -1.062795 -3.821248 0.336059
16 1 0 2.272998 1.805002 -1.896622
17 1 0 3.106128 2.468997 0.343857
18 1 0 -2.902248 -0.123957 -1.895889
19 1 0 -3.966471 -0.167944 0.344787
20 1 0 -1.008522 2.710586 -1.900708
21 1 0 -1.381516 3.718425 0.335087
------
Uncoordinated:
TOTAL ENERGY [HARTREE] =-1830.3158438
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.876331 -2.120389 0.024169
2 14 0 0.637015 -2.683501 -0.253231
3 8 0 1.740155 -1.484653 -0.079322
4 14 0 2.766691 -0.222347 0.111934
5 8 0 1.944007 1.194299 0.098846
6 14 0 1.054708 2.569920 0.071428
7 8 0 -0.537900 2.220618 -0.087124
8 14 0 -2.110167 1.782099 -0.228655
9 8 0 -2.287663 0.176362 0.043460
10 14 0 -2.341896 -1.441232 0.298470
11 1 0 0.707108 -3.192240 -1.639978
12 1 0 0.932483 -3.743218 0.734545
13 1 0 3.450032 -0.359782 1.416135
14 1 0 3.727585 -0.222117 -1.011984
15 1 0 -2.720155 -1.685010 1.707181
16 1 0 -3.317839 -2.033184 -0.641085
17 1 0 1.258029 3.289200 1.347444
18 1 0 1.477012 3.383770 -1.088613
19 1 0 -2.898868 2.519955 0.780848
20 1 0 -2.562449 2.083574 -1.603980
------
I/j
Li-complexed:
TOTAL ENERGY [HARTREE] =-6647.0320882
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -4.810952 0.494390 0.205199
2 14 0 -3.984852 1.637900 -0.738626
3 8 0 -5.162514 2.275190 -1.640047
4 8 0 -2.843800 0.816887 -1.548238
5 14 0 -2.163576 -0.432414 -2.356600
6 8 0 -1.465082 0.076559 -3.776087
7 8 0 -3.235741 2.747396 0.184240
8 14 0 -1.844060 2.677692 1.055301
9 8 0 -1.904022 3.812764 2.194229
10 8 0 -0.945868 -1.003073 -1.399331
11 14 0 -0.342648 -2.512675 -1.031794
12 8 0 0.501429 -2.957080 -2.361728
13 8 0 -3.234375 -1.576717 -2.731362
14 8 0 0.650934 -2.423669 0.262240
15 14 0 1.900233 -2.548126 1.319902
16 8 0 1.796021 -3.976241 2.063309
17 8 0 -1.661569 -3.324274 -0.491649
18 14 0 -2.740043 -2.714172 0.603698
19 8 0 -2.055109 -1.493503 1.483245
20 14 0 -2.333568 -0.195897 2.454285
21 8 0 -1.309508 -0.258087 3.748499
22 8 0 1.799864 -1.278099 2.344899
23 14 0 2.303216 0.222204 2.798760
24 8 0 0.944957 1.071375 3.150716
25 8 0 3.253635 -2.333917 0.423483
26 14 0 3.415648 -1.690062 -1.075063
27 8 0 4.860112 -0.881647 -1.149797
28 8 0 2.931694 0.939304 1.462372
29 14 0 3.427252 2.165058 0.491755
30 8 0 4.237366 3.192223 1.453822
31 8 0 3.372301 0.041461 4.001828
32 8 0 4.294215 1.605613 -0.783394
33 8 0 2.092984 2.883988 -0.146079
34 14 0 0.696145 2.910079 -0.984753
35 8 0 0.443863 4.251764 -1.846899
36 8 0 -1.836390 1.137676 1.644952
37 8 0 -0.536267 2.777412 0.086967
38 8 0 -3.896978 -0.087765 2.858730
39 8 0 0.689769 1.518522 -1.869646
40 14 0 1.769941 0.435516 -2.518169
41 8 0 3.039467 1.232292 -3.123837
42 8 0 0.978589 -0.567122 -3.549360
43 8 0 2.269364 -0.512053 -1.245153
44 8 0 -3.238713 -3.843567 1.646060
45 8 0 -3.943633 -2.019046 -0.290177
46 8 0 3.291548 -2.794137 -2.245310
47 19 0 0.306914 0.207002 0.525729
48 1 0 4.698583 0.662141 -0.835168
49 1 0 4.718706 3.990275 1.139576
50 1 0 0.985995 4.567918 -2.603341
51 1 0 -1.152123 4.185808 2.703903
52 1 0 -5.171994 3.161442 -2.064013
53 1 0 -5.800172 0.581805 0.154787
54 1 0 5.717403 -1.328347 -1.342413
55 1 0 2.399248 -3.214295 -2.421470
56 1 0 2.419664 -4.324463 2.738710
57 1 0 0.671553 -2.158170 -2.998426
58 1 0 -3.476227 -4.770651 1.420956
59 1 0 -4.368279 -1.135061 -0.032831
60 1 0 0.046578 -0.261201 -3.864899
61 1 0 3.699467 1.556589 -2.423384
62 1 0 -3.713215 -1.992138 -1.935422
63 1 0 -2.016496 0.155470 -4.591735
64 1 0 0.134931 0.623370 3.567971
65 1 0 3.862264 0.781894 4.426009
66 1 0 -4.515767 0.216073 2.138735
67 1 0 -1.363846 -0.961520 4.438290
------
Na-complexed:
HF =-6209.4638552
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 4.788368 -1.602401 -0.074682
2 14 0 3.588225 -2.387894 -0.913022
3 8 0 2.655751 -1.251910 -1.639439
4 14 0 2.440937 0.196607 -2.375975
5 8 0 1.404814 1.032371 -1.387006
6 14 0 0.969800 2.595530 -1.024789
7 8 0 -0.255190 2.375642 0.045094
8 14 0 -1.416222 2.402527 1.192720
9 8 0 -1.484545 0.808500 1.635632
10 14 0 -2.118191 -0.359680 2.620472
11 8 0 -3.088116 -1.334067 1.757107
12 14 0 -3.785407 -2.227298 0.560333
13 8 0 -4.524688 -1.271097 -0.545715
14 8 0 2.607159 -3.209984 0.126383
15 14 0 1.349930 -2.628124 0.995486
16 8 0 1.671301 -1.029305 1.333038
17 14 0 2.577875 -0.042597 2.300316
18 8 0 4.087107 -0.594651 2.524953
19 8 0 4.312815 -3.413743 -1.953648
20 8 0 0.010511 -2.509097 0.062461
21 14 0 -1.224757 -2.575375 -1.003472
22 8 0 -1.341875 -0.984176 -1.457547
23 14 0 -2.201909 0.056872 -2.442673
24 8 0 -1.139757 0.820726 -3.429947
25 8 0 1.116229 -3.524171 2.328424
26 8 0 -0.818847 -3.574621 -2.224338
27 8 0 -2.599173 -3.041491 -0.255735
28 8 0 3.826142 1.002378 -2.636595
29 8 0 1.591202 0.006062 -3.780779
30 8 0 2.220030 3.319026 -0.258029
31 14 0 3.300752 2.651427 0.795360
32 8 0 3.906395 3.783381 1.800913
33 8 0 0.514413 3.422133 -2.345878
34 8 0 4.571134 1.991964 -0.044930
35 8 0 2.520636 1.427604 1.565783
36 8 0 1.717358 -0.005032 3.713015
37 8 0 -2.853518 2.875011 0.569295
38 14 0 -3.764961 2.256695 -0.663327
39 8 0 -2.799305 1.225980 -1.463698
40 8 0 -0.936279 3.386985 2.399516
41 8 0 -4.416527 3.461025 -1.547745
42 8 0 -5.030748 1.360362 -0.078518
43 8 0 -2.912791 0.464661 3.792167
44 8 0 -0.857802 -1.284729 3.155607
45 8 0 -4.856082 -3.285677 1.185665
46 8 0 -3.372943 -0.773939 -3.214971
47 11 0 0.054826 -0.039270 0.094013
48 1 0 -4.890250 -0.402416 -0.265838
49 1 0 -4.521121 -4.082713 1.618981
50 1 0 -1.534092 -3.962651 -2.748829
51 1 0 0.372933 -3.212004 2.874777
52 1 0 3.880506 -4.260105 -2.136484
53 1 0 5.667393 -1.997643 -0.184893
54 1 0 -5.864360 1.834260 0.061882
55 1 0 -3.900828 4.264969 -1.701283
56 1 0 -1.587661 3.614195 3.079173
57 1 0 -0.047829 2.911800 -2.957846
58 1 0 3.375206 4.573203 1.975572
59 1 0 5.410326 2.467581 0.055943
60 1 0 -0.329125 0.350774 -3.712109
61 1 0 -4.059388 -1.091437 -2.595059
62 1 0 4.285795 1.327186 -1.833611
63 1 0 2.088038 -0.231094 -4.578099
64 1 0 -0.099877 -0.790097 3.534595
65 1 0 -3.432773 -0.038318 4.435313
66 1 0 4.535148 -0.905311 1.709239
67 1 0 2.158425 0.330329 4.507578
------
K-complexed:
TOTAL ENERGY [HARTREE] =-6054.6570816
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 4.848112 -1.029560 0.166527
2 14 0 3.878457 -1.974901 -0.853467
3 8 0 4.940328 -2.851844 -1.687231
4 8 0 2.986962 -0.932953 -1.721424
5 14 0 2.326532 0.457335 -2.273123
6 8 0 1.342735 0.144944 -3.571347
7 8 0 2.868919 -2.860138 0.067464
8 14 0 1.347737 -2.563993 0.604720
9 8 0 0.930133 -3.503024 1.839665
10 8 0 1.276042 1.025626 -1.126104
11 14 0 0.845593 2.592654 -0.709311
12 8 0 0.258954 3.358436 -1.994116
13 8 0 3.438672 1.566827 -2.633359
14 8 0 -0.274259 2.301960 0.448287
15 14 0 -1.437153 1.949102 1.526736
16 8 0 -1.089505 2.458550 3.025735
17 8 0 2.168734 3.247739 -0.013302
18 14 0 3.262405 2.441729 0.917633
19 8 0 2.462470 1.331340 1.832180
20 14 0 2.202497 -0.204437 2.289487
21 8 0 1.176560 -0.307626 3.588386
22 8 0 -1.388002 0.287730 1.470584
23 14 0 -2.047082 -0.871226 2.449430
24 8 0 -0.841700 -1.852268 2.981983
25 8 0 -2.887633 2.484834 1.004632
26 14 0 -3.797107 2.263465 -0.340690
27 8 0 -5.014129 1.175275 -0.032557
28 8 0 -3.154943 -1.701738 1.609722
29 14 0 -3.655833 -2.310421 0.156960
30 8 0 -4.750959 -3.475766 0.373402
31 8 0 -2.688758 0.059528 3.645246
32 8 0 -4.267225 -1.134727 -0.803851
33 8 0 -2.311048 -2.857674 -0.613126
34 14 0 -1.050635 -2.222686 -1.427071
35 8 0 -0.977503 -2.625063 -2.995964
36 8 0 1.342208 -0.950007 1.078411
37 8 0 0.335827 -2.591766 -0.666469
38 8 0 3.560342 -1.023741 2.585825
39 8 0 -1.140021 -0.556002 -1.274508
40 14 0 -2.015812 0.438089 -2.302198
41 8 0 -3.006889 -0.608312 -3.080112
42 8 0 -0.957241 1.277292 -3.224334
43 8 0 -2.829151 1.530330 -1.414828
44 8 0 4.062875 3.436272 1.901041
45 8 0 4.225552 1.605019 -0.132820
46 8 0 -4.516370 3.613269 -0.843337
47 3 0 0.051679 0.062469 0.075896
48 1 0 -4.723875 -0.272751 -0.473173
49 1 0 -4.576732 -4.401598 0.651290
50 1 0 -1.722280 -2.271306 -3.556181
51 1 0 0.150475 -3.182007 2.397704
52 1 0 4.787925 -3.682412 -2.188522
53 1 0 5.818158 -1.242345 0.157535
54 1 0 -5.912123 1.469991 0.249271
55 1 0 -4.113548 4.486907 -1.038512
56 1 0 -1.605548 2.012388 3.749229
57 1 0 -0.287959 2.791944 -2.639057
58 1 0 4.269047 4.382508 1.737701
59 1 0 4.592557 0.682080 0.052283
60 1 0 -0.084651 0.820343 -3.521840
61 1 0 -3.735384 -0.942712 -2.443161
62 1 0 3.994400 1.836680 -1.828217
63 1 0 1.671613 -0.257013 -4.409605
64 1 0 -0.045491 -1.331039 3.377637
65 1 0 -3.339716 -0.269018 4.308201
66 1 0 4.226717 -1.160864 1.851126
67 1 0 1.406248 0.074765 4.468700
------
Uncomplexed:
TOTAL ENERGY [HARTREE] =-6047.2767732
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 4.814501 2.435417 -1.001312
2 14 0 3.615210 2.526096 0.142907
3 8 0 2.254980 2.751005 -0.736131
4 14 0 1.000595 1.850959 -1.278804
5 8 0 0.001361 1.574370 -0.006194
6 14 0 -1.013269 1.783488 1.218553
7 8 0 -0.255357 2.431650 2.550157
8 8 0 3.907315 3.757308 1.190192
9 8 0 3.544048 1.114761 0.965068
10 14 0 2.851276 0.446136 2.304555
11 8 0 3.937031 -0.509389 3.058078
12 8 0 2.381611 1.667528 3.299376
13 8 0 1.507568 -0.392355 1.829099
14 14 0 1.000747 -1.850978 1.278582
15 8 0 2.255302 -2.750924 0.736107
16 14 0 3.615546 -2.525793 -0.142847
17 8 0 4.814822 -2.435309 1.001401
18 8 0 0.238908 2.729178 -2.422677
19 8 0 1.507680 0.392378 -1.829218
20 14 0 2.851578 -0.445992 -2.304342
21 8 0 3.544353 -1.114185 -0.964651
22 8 0 0.238867 -2.729365 2.422184
23 8 0 0.001651 -1.574319 0.005887
24 14 0 -1.013102 -1.783532 -1.218720
25 8 0 -2.203179 -2.850037 -0.806464
26 14 0 -3.578206 -2.725544 0.068819
27 8 0 -4.077887 -4.156432 0.686939
28 8 0 -0.255201 -2.431427 -2.550458
29 8 0 -1.685001 -0.360373 -1.634619
30 14 0 -2.830118 0.559173 -2.352731
31 8 0 -4.002044 -0.351670 -3.024279
32 8 0 3.907633 -3.756703 -1.190486
33 8 0 -2.124607 1.494381 -3.527414
34 8 0 -3.395495 1.609890 -1.241219
35 14 0 -3.578682 2.725264 -0.068790
36 8 0 -2.203609 2.849879 0.806408
37 8 0 -4.737487 -2.235757 -1.016787
38 8 0 -3.395055 -1.610311 1.241402
39 14 0 -2.829782 -0.559386 2.352789
40 8 0 -4.001852 0.351362 3.024197
41 8 0 -4.078343 4.156086 -0.687075
42 8 0 -4.737946 2.235562 1.016864
43 8 0 -1.684879 0.360248 1.634669
44 8 0 -2.124241 -1.493986 3.527957
45 8 0 2.382320 -1.667840 -3.298828
46 8 0 3.937213 0.509533 -3.058041
47 1 0 -5.655461 2.360679 0.733730
48 1 0 -3.647890 4.447409 -1.503839
49 1 0 -0.462958 3.366622 2.697194
50 1 0 -0.501636 2.310581 -2.903446
51 1 0 3.612150 3.544554 2.092228
52 1 0 5.715547 2.412778 -0.647689
53 1 0 -5.654994 -2.361338 -0.733833
54 1 0 -3.647543 -4.447784 1.503749
55 1 0 -0.462650 -3.366413 -2.697609
56 1 0 -0.501666 -2.310821 2.903007
57 1 0 3.612341 -3.543683 -2.092428
58 1 0 5.715867 -2.412502 0.647790
59 1 0 -2.015700 -1.057701 4.386305
60 1 0 -4.350033 1.072308 2.457837
61 1 0 4.368221 -1.183226 2.494796
62 1 0 1.434278 1.897772 3.208241
63 1 0 -2.015848 1.058495 -4.385934
64 1 0 -4.350196 -1.072678 -2.457957
65 1 0 4.368234 1.183567 -2.494859
66 1 0 1.435007 -1.898296 -3.207915
------
I/k
Li-complexed:
TOTAL ENERGY [HARTREE] =-3232.4750238
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.897475 0.951548 1.681415
2 14 0 -0.788483 2.155688 1.487835
3 8 0 0.647067 1.302909 1.358812
4 14 0 2.187944 0.664691 1.501308
5 8 0 2.827996 0.933055 0.005546
6 14 0 2.157054 0.780455 -1.492701
7 8 0 0.955734 1.893843 -1.683329
8 14 0 -0.655682 2.188255 -1.499982
9 8 0 -0.944581 2.829890 -0.008338
10 14 0 -2.197979 -0.657747 1.488814
11 8 0 -0.656153 -1.297652 1.356525
12 14 0 0.778627 -2.147837 1.503098
13 8 0 0.950482 -2.821554 0.008180
14 14 0 0.665619 -2.196290 -1.490188
15 8 0 -0.945815 -1.901796 -1.680782
16 14 0 -2.146378 -0.787676 -1.497289
17 8 0 -1.291361 0.645666 -1.361070
18 8 0 -2.833211 -0.940170 -0.005942
19 8 0 1.887374 -0.944116 1.701448
20 8 0 1.297290 -0.650689 -1.374028
21 3 0 0.003297 0.000120 -0.000163
22 1 0 -0.799145 3.138184 2.564437
23 1 0 -1.235551 2.972058 -2.583538
24 1 0 -3.121738 -0.794536 -2.580506
25 1 0 -2.988479 -1.237056 2.567731
26 1 0 2.976121 1.251034 2.578058
27 1 0 3.144000 0.793349 -2.565238
28 1 0 1.245805 -2.995945 -2.561867
29 1 0 0.780219 -3.128482 2.581381
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-3387.2297874
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.651156 0.401973 1.991578
2 14 0 1.300270 1.947889 1.534368
3 8 0 1.673915 2.011506 -0.071231
4 14 0 1.623372 1.566393 -1.658913
5 8 0 2.019201 -0.035281 -1.664145
6 14 0 1.906213 -1.627961 -1.248326
7 8 0 1.997109 -1.644947 0.398789
8 14 0 1.582777 -1.245545 1.945195
9 8 0 -0.023029 -1.606429 2.060861
10 14 0 -1.622891 -1.565931 1.659822
11 8 0 -2.020569 0.035222 1.663893
12 14 0 -1.905492 1.628115 1.249295
13 8 0 -1.997254 1.645071 -0.398161
14 14 0 -1.582544 1.246669 -1.944722
15 8 0 -1.649112 -0.401499 -1.990210
16 14 0 -1.299564 -1.948591 -1.534155
17 8 0 0.346715 -2.045523 -1.590483
18 8 0 -1.673188 -2.011093 0.071583
19 8 0 -0.346008 2.044642 1.590380
20 8 0 0.023248 1.607457 -2.060461
21 11 0 -0.004371 -0.002188 -0.005142
22 1 0 2.404108 -1.894584 2.958156
23 1 0 2.895686 -2.475951 -1.899177
24 1 0 2.465162 2.381213 -2.524400
25 1 0 1.974175 2.962800 2.332847
26 1 0 -2.464558 -2.381801 2.524418
27 1 0 -1.974817 -2.962424 -2.332655
28 1 0 -2.404550 1.894761 -2.957601
29 1 0 -2.894576 2.476727 1.899965
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3824.8126752
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.912955 0.647166 1.703988
2 14 0 1.570855 2.110693 0.999894
3 19 0 -0.010809 -0.003444 -0.008844
4 14 0 1.488324 1.139652 -2.099311
5 8 0 1.759168 1.866999 -0.631742
6 14 0 1.757513 -0.984582 1.965521
7 8 0 1.973294 -1.690026 0.478096
8 14 0 1.675292 -1.957663 -1.133032
9 8 0 1.816643 -0.470382 -1.858224
10 8 0 0.156151 -1.219774 2.335591
11 14 0 -1.485474 -1.138859 2.101720
12 8 0 -1.815553 0.470689 1.859434
13 14 0 -1.672454 1.958538 1.135555
14 8 0 -1.971785 1.691655 -0.476646
15 14 0 -1.756465 0.986978 -1.965223
16 8 0 -1.910980 -0.646515 -1.702664
17 14 0 -1.569475 -2.112246 -0.998596
18 8 0 0.060704 -2.337845 -1.223436
19 8 0 -1.756980 -1.867501 0.633631
20 8 0 -0.058592 2.336982 1.225252
21 8 0 -0.154235 1.222134 -2.334176
22 1 0 2.663552 -1.494990 2.981117
23 1 0 2.538595 -2.969598 -1.719853
24 1 0 2.254936 1.728158 -3.185132
25 1 0 2.380115 3.202384 1.516087
26 1 0 -2.252880 -1.727967 3.186655
27 1 0 -2.379599 -3.202791 -1.515636
28 1 0 -2.662988 1.495968 -2.980983
29 1 0 -2.536330 2.970453 1.721562
------
Uncomplexed:
TOTAL ENERGY [HARTREE] =-3225.1592349
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.032148 -0.107844 -1.716609
2 14 0 -1.575608 1.467029 -1.703870
3 8 0 -1.708583 2.034388 -0.171224
4 14 0 -1.300062 1.960832 1.415093
5 8 0 -1.703780 0.478347 1.987765
6 14 0 -1.571519 -1.155098 1.931896
7 8 0 -2.031019 -1.663725 0.442245
8 14 0 -1.847164 -1.648620 -1.187093
9 8 0 -0.324512 -2.141374 -1.543300
10 14 0 1.300192 -1.960753 -1.415082
11 8 0 1.705516 -0.478345 -1.986864
12 14 0 1.571806 1.155022 -1.931748
13 8 0 2.031595 1.664237 -0.442373
14 14 0 1.847030 1.648903 1.186903
15 8 0 2.030748 0.107828 1.715906
16 14 0 1.575189 -1.467320 1.703878
17 8 0 0.001899 -1.557240 2.156978
18 8 0 1.708244 -2.034965 0.171331
19 8 0 -0.002160 1.556197 -2.156516
20 8 0 0.324559 2.142531 1.542732
21 1 0 -2.830308 -2.528206 -1.819969
22 1 0 -2.408339 -1.770655 2.962336
23 1 0 -1.992043 3.006109 2.169563
24 1 0 -2.414167 2.249306 -2.612584
25 1 0 1.991500 -3.006307 -2.169789
26 1 0 2.414316 -2.248892 2.612672
27 1 0 2.830370 2.527809 1.820416
28 1 0 2.407701 1.770643 -2.962902
------
I/l
Li-complexed:
TOTAL ENERGY [HARTREE] =-4038.8115283
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.320375 2.186175 1.546934
2 14 0 2.419954 0.985201 1.439854
3 8 0 1.507459 -0.412002 1.254535
4 14 0 1.565900 -2.050626 1.614276
5 8 0 0.038337 -2.447766 2.057708
6 14 0 -1.502386 -2.095446 1.622360
7 8 0 -1.867867 -2.803258 0.179189
8 14 0 -1.571032 -2.274094 -1.351755
9 8 0 0.016124 -1.698313 -1.284773
10 14 0 1.614791 -2.238616 -1.362972
11 8 0 2.515363 -0.913699 -1.702828
12 14 0 2.756787 0.697620 -1.490590
13 8 0 3.280564 1.047795 0.033881
14 14 0 -0.027362 3.083454 1.249985
15 8 0 -1.333775 2.134161 1.567298
16 14 0 -2.423172 0.923812 1.460078
17 8 0 -3.295477 0.980172 0.062041
18 14 0 -2.798496 0.636956 -1.473453
19 8 0 -1.286066 1.315726 -1.533584
20 14 0 -0.036755 2.381855 -1.685596
21 8 0 1.215234 1.318934 -1.497957
22 8 0 -0.048987 3.368226 -0.380547
23 8 0 1.937737 -2.749243 0.168455
24 8 0 -1.490012 -0.457062 1.260004
25 8 0 -2.505230 -0.968194 -1.671236
26 3 0 0.000654 -0.028253 -0.239097
27 1 0 -3.722410 1.150612 -2.478596
28 1 0 -1.716062 -3.332770 -2.346061
29 1 0 1.778558 -3.299288 -2.351867
30 1 0 3.629381 1.258611 -2.516321
31 1 0 -0.019303 3.110520 -2.951213
32 1 0 2.539988 -2.362790 2.655912
33 1 0 3.297218 0.915735 2.605491
34 1 0 -0.045283 4.325172 2.012221
35 1 0 -3.289711 0.837716 2.632701
36 1 0 -2.459791 -2.433616 2.671450
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-4193.5776872
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.369479 -1.454553 -1.523109
2 14 0 0.418387 -2.812176 -1.484523
3 8 0 -1.103740 -2.261893 -1.739855
4 14 0 -2.412599 -1.306094 -1.512201
5 8 0 -1.798550 0.242540 -1.461405
6 14 0 -1.908772 1.903005 -1.529746
7 8 0 -2.459748 2.360088 -0.048983
8 14 0 -2.053250 1.935331 1.490114
9 8 0 -0.392270 1.892657 1.497295
10 14 0 1.190503 2.378855 1.545169
11 8 0 1.497837 3.069115 0.085459
12 14 0 1.258003 2.597374 -1.475044
13 8 0 -0.356891 2.398415 -1.691482
14 14 0 2.634035 -0.388949 -1.547540
15 8 0 1.882964 1.073477 -1.582974
16 8 0 3.378142 -0.520391 -0.088679
17 14 0 2.862937 -0.444430 1.475144
18 8 0 2.016659 0.962617 1.609781
19 8 0 1.739896 -1.625474 1.675210
20 14 0 0.461068 -2.637274 1.536905
21 8 0 0.525073 -3.365333 0.063610
22 8 0 -0.848467 -1.614051 1.466567
23 14 0 -2.469856 -1.231732 1.509706
24 8 0 -3.020017 -1.567743 -0.005266
25 8 0 -2.512303 0.385802 1.753464
26 11 0 0.080129 0.024570 -0.018071
27 1 0 3.541726 -0.602357 -2.670711
28 1 0 1.848608 3.522880 -2.435929
29 1 0 -2.770715 2.361833 -2.614995
30 1 0 -3.419781 -1.472341 -2.555641
31 1 0 0.826781 -3.814004 -2.463682
32 1 0 3.962046 -0.541026 2.429745
33 1 0 1.478963 3.269637 2.665318
34 1 0 -2.595947 2.857872 2.482222
35 1 0 -3.190579 -1.973472 2.539844
36 1 0 0.366565 -3.596192 2.633776
------
K-complexed:
TOTAL ENERGY [HARTREE] =-4631.2046004
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.709825 -1.432677 1.796844
2 14 0 0.672703 -2.696099 1.586663
3 8 0 0.764337 -3.106184 -0.004347
4 14 0 0.673499 -2.691130 -1.593825
5 8 0 1.720070 -1.434790 -1.798788
6 14 0 2.782248 -0.194242 -1.580906
7 8 0 1.897224 1.184903 -1.767062
8 14 0 1.038461 2.579672 -1.579853
9 8 0 -0.542550 2.160410 -1.791735
10 14 0 -2.135847 1.790733 -1.581799
11 8 0 -2.250752 0.159993 -1.795577
12 14 0 -2.359399 -1.471957 -1.591274
13 8 0 -0.831677 -2.053594 -1.814150
14 14 0 2.779985 -0.195841 1.582336
15 8 0 3.231078 -0.243945 0.001054
16 8 0 1.905198 1.188395 1.767905
17 14 0 1.043503 2.580704 1.581539
18 8 0 1.195967 3.008701 0.000371
19 8 0 -0.839558 -2.080455 1.813337
20 14 0 -2.357883 -1.478930 1.589912
21 8 0 -2.710150 -1.705671 -0.001361
22 8 0 -2.231857 0.150820 1.801310
23 14 0 -2.128062 1.782946 1.591334
24 8 0 -2.464298 2.068229 0.006179
25 8 0 -0.535179 2.156712 1.795391
26 19 0 -0.013295 -0.011846 -0.006999
27 1 0 0.948672 -3.815120 2.479552
28 1 0 -3.337296 -2.086375 2.482769
29 1 0 -3.002932 2.516184 2.498429
30 1 0 1.467011 3.631842 2.498836
31 1 0 3.910593 -0.277085 2.499425
32 1 0 0.952376 -3.805185 -2.491723
33 1 0 -3.328589 -2.087646 -2.489443
34 1 0 -3.011999 2.528051 -2.484105
35 1 0 1.467644 3.626803 -2.498964
36 1 0 3.916800 -0.255163 -2.494559
------
Uncomplexed:
TOTAL ENERGY [HARTREE] =-4031.4573974
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.955780 -2.045457 -1.939651
2 14 0 2.388724 -1.336628 -1.594611
3 8 0 2.687461 -1.527254 0.005059
4 14 0 2.377507 -1.331696 1.601899
5 8 0 0.949459 -2.052366 1.943547
6 14 0 -0.532752 -2.655119 1.603049
7 8 0 -1.676806 -1.542685 1.965532
8 14 0 -2.710013 -0.327335 1.599941
9 8 0 -1.995386 1.112631 1.900544
10 14 0 -1.136235 2.469712 1.593928
11 8 0 0.440769 2.216188 1.948587
12 14 0 1.995967 1.849034 1.597281
13 8 0 2.276035 0.270081 1.917538
14 14 0 -0.528177 -2.646351 -1.606369
15 8 0 -0.605284 -2.969919 -0.002438
16 8 0 -1.668414 -1.529145 -1.964781
17 14 0 -2.716724 -0.327347 -1.598362
18 8 0 -3.059720 -0.411399 0.001604
19 8 0 2.306734 0.265138 -1.915421
20 14 0 1.997749 1.839488 -1.600167
21 8 0 2.240118 2.108611 -0.002117
22 8 0 0.435470 2.178993 -1.946812
23 14 0 -1.137563 2.462392 -1.599770
24 8 0 -1.257763 2.812599 -0.003564
25 8 0 -2.025128 1.122925 -1.901166
26 1 0 3.453446 -1.948808 -2.392613
27 1 0 2.884495 2.686470 -2.401355
28 1 0 -1.634691 3.578062 -2.408155
29 1 0 -3.938002 -0.472014 -2.393863
30 1 0 -0.761192 -3.863248 -2.387955
31 1 0 3.443913 -1.930570 2.408086
32 1 0 2.897800 2.684155 2.394325
33 1 0 -1.655231 3.579869 2.396497
34 1 0 -3.930865 -0.455394 2.399282
35 1 0 -0.765043 -3.876140 2.378605
------
I/m
Li-complexed:
TOTAL ENERGY [HARTREE] =-6239.8787248
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -3.218058 1.339817 -1.823006
2 14 0 -3.080161 0.011295 -2.788510
3 8 0 -1.517771 0.013026 -3.353599
4 14 0 -0.160645 0.009738 -2.456374
5 8 0 -0.263697 1.215147 -1.346254
6 14 0 -0.076049 2.738948 -0.748200
7 8 0 -1.555280 3.384260 -1.056623
8 14 0 -2.935155 2.510470 -0.713564
9 8 0 -2.605525 1.644539 0.692994
10 14 0 -2.760793 1.540820 2.364701
11 8 0 -1.236654 1.783189 2.980245
12 14 0 0.129501 1.549472 2.110199
13 8 0 0.060030 2.565797 0.855306
14 8 0 -3.208428 -0.010494 2.652374
15 14 0 -2.760845 -1.559757 2.353509
16 8 0 -2.606225 -1.651369 0.681226
17 14 0 -2.935705 -2.504329 -0.733043
18 8 0 -1.555830 -3.375119 -1.083681
19 14 0 -0.076569 -2.732559 -0.769708
20 8 0 1.337734 -3.301878 -1.323083
21 14 0 2.865277 -2.671456 -1.033314
22 8 0 2.946557 -2.185012 0.532091
23 14 0 3.092124 -1.599928 2.058580
24 8 0 1.587344 -1.696809 2.783668
25 14 0 0.129423 -1.566150 2.098048
26 8 0 0.059523 -2.572554 0.835181
27 8 0 -1.236446 -1.806459 2.966689
28 8 0 -0.040232 -0.006024 1.492314
29 8 0 1.587245 1.674407 2.797270
30 14 0 3.092129 1.583237 2.071596
31 8 0 2.946700 2.180439 0.549798
32 14 0 2.865877 2.679150 -1.011765
33 8 0 1.338682 3.312643 -1.296725
34 8 0 -3.217935 -1.323319 -1.831437
35 8 0 -0.263991 -1.203730 -1.354970
36 8 0 1.215461 0.012641 -3.287283
37 14 0 2.826824 0.011134 -2.861854
38 8 0 3.048861 -1.339407 -1.967972
39 8 0 3.048537 1.354329 -1.956870
40 8 0 3.470533 -0.008107 1.987360
41 3 0 -1.281853 -0.000223 0.027693
42 1 0 -3.725760 2.500392 2.891772
43 1 0 -4.073694 3.408355 -0.541081
44 1 0 -4.042661 0.014805 -3.882552
45 1 0 -4.074351 -3.403790 -0.569720
46 1 0 -3.725568 -2.523024 2.874242
47 1 0 4.064982 2.333282 2.859001
48 1 0 3.858730 3.704605 -1.315297
49 1 0 3.658493 0.016190 -4.059897
50 1 0 3.858321 -3.694594 -1.343986
51 1 0 4.064765 -2.356356 2.840114
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-6394.6396746
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -3.002338 1.309170 -1.778955
2 14 0 -2.875810 2.678523 -0.857198
3 8 0 -2.828688 2.076854 0.690695
4 14 0 -2.856545 1.628337 2.289836
5 8 0 -3.091400 -0.002370 2.226143
6 14 0 -2.856330 -1.633309 2.287218
7 8 0 -1.346546 -1.893826 2.924455
8 14 0 0.053043 -1.582048 2.129118
9 8 0 -0.068105 -0.001881 1.630925
10 14 0 0.052862 1.577471 2.131837
11 8 0 -1.346793 1.887929 2.927472
12 14 0 -2.899600 0.002194 -2.789525
13 8 0 -3.002722 -1.305607 -1.780283
14 14 0 -2.875510 -2.677145 -0.861788
15 8 0 -2.828121 -2.079469 0.687542
16 8 0 -1.372438 0.002336 -3.432684
17 14 0 0.012638 0.002404 -2.558739
18 8 0 -0.083465 -1.248675 -1.517053
19 14 0 0.021725 -2.724883 -0.820543
20 8 0 -0.001550 -2.456435 0.774070
21 8 0 1.416198 0.002840 -3.355625
22 14 0 2.978103 0.002823 -2.764845
23 8 0 3.126842 1.342823 -1.837186
24 14 0 2.962985 2.669490 -0.890506
25 8 0 1.466131 3.354232 -1.203401
26 14 0 0.021381 2.726907 -0.815811
27 8 0 -0.083917 1.253035 -1.516915
28 8 0 3.127946 -1.339576 -1.840908
29 14 0 2.963397 -2.667497 -0.896099
30 8 0 2.985834 -2.178434 0.669812
31 14 0 3.016632 -1.609149 2.207341
32 8 0 3.323818 -0.001848 2.175359
33 14 0 3.016327 1.605282 2.210785
34 8 0 1.484097 1.790874 2.854857
35 8 0 1.466386 -3.351117 -1.210343
36 8 0 -1.423436 -3.422758 -1.176305
37 8 0 1.484570 -1.796344 2.851425
38 8 0 2.985057 2.178112 0.674675
39 8 0 -0.002036 2.453521 0.777977
40 8 0 -1.423978 3.425628 -1.169186
41 11 0 -1.650247 0.001277 -0.033025
42 1 0 -3.891975 2.325414 3.044689
43 1 0 -3.991829 3.594250 -1.067984
44 1 0 -3.930510 0.003399 -3.821234
45 1 0 -3.991284 -3.592536 -1.075382
46 1 0 -3.891685 -2.330844 3.041753
47 1 0 3.978416 2.324552 3.039510
48 1 0 3.993651 3.665444 -1.166514
49 1 0 3.919321 0.004778 -3.879777
50 1 0 3.994692 -3.662293 -1.173900
51 1 0 3.978974 -2.329922 3.034475
------
K-complexed:
TOTAL ENERGY [HARTREE] =-6832.245747
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.980209 -2.017357 -0.986497
2 14 0 -2.879244 -1.325023 -2.495845
3 8 0 -2.976558 0.313780 -2.227062
4 14 0 -2.879238 1.962444 -2.030446
5 8 0 -2.980539 2.212446 -0.389275
6 14 0 -2.880244 2.536994 1.238912
7 8 0 -1.371890 3.170617 1.541609
8 14 0 0.085311 2.491060 1.217744
9 8 0 0.058609 2.147811 -0.377035
10 14 0 0.086174 1.927382 -1.993558
11 8 0 1.513123 2.462833 -2.547191
12 14 0 3.009740 1.937286 -2.000842
13 8 0 3.095497 2.246377 -0.393832
14 14 0 3.009232 2.504394 1.222200
15 8 0 1.511816 3.182755 1.556813
16 14 0 -2.880496 -2.780809 0.488246
17 8 0 -2.980001 -1.559537 1.613382
18 14 0 -2.880299 -0.395058 2.797016
19 8 0 -1.372635 -0.496228 3.493283
20 14 0 0.084665 -0.386994 2.747653
21 8 0 0.050704 -1.523011 1.577574
22 14 0 0.086166 -2.729077 0.479601
23 8 0 1.511698 -3.489247 0.613388
24 14 0 3.010335 -2.746644 0.482849
25 8 0 3.098800 -2.041698 -0.994219
26 14 0 3.010622 -1.305657 -2.456383
27 8 0 1.514569 -1.661229 -3.127403
28 14 0 0.085747 -1.300053 -2.451009
29 8 0 0.046840 0.307564 -2.181403
30 8 0 -1.371429 -3.470264 0.609536
31 8 0 0.052638 -1.969628 -0.963958
32 8 0 -1.371524 -1.656757 -3.114639
33 8 0 -1.370899 2.455754 -2.530247
34 8 0 -2.978425 1.054246 1.986051
35 8 0 1.513761 -0.494348 3.506179
36 14 0 3.009813 -0.389537 2.754031
37 8 0 3.096024 -1.578355 1.629285
38 8 0 0.045180 1.032258 1.945663
39 8 0 3.093295 1.059917 1.992719
40 8 0 3.092827 0.316259 -2.232083
41 19 0 -1.474475 -0.002341 -0.000377
42 1 0 -3.927870 2.665588 -2.758052
43 1 0 -3.928417 -1.799981 -3.388625
44 1 0 -3.928023 -3.778383 0.664121
45 1 0 -3.929764 -0.539011 3.797714
46 1 0 -3.928729 3.447420 1.680867
47 1 0 4.046308 2.645471 -2.745469
48 1 0 4.048694 -1.781442 -3.365671
49 1 0 4.044472 -3.760876 0.663242
50 1 0 4.046924 -0.529123 3.771746
51 1 0 4.045277 3.425218 1.679892
------
Uncomplexed:
TOTAL ENERGY [HARTREE] =-6232.5014927
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -3.113343 1.393606 -1.834809
2 14 0 -2.894225 2.686755 -0.850085
3 8 0 -2.903004 2.140904 0.697759
4 14 0 -2.921001 1.583101 2.239874
5 8 0 -3.323356 -0.006575 2.234371
6 14 0 -2.943606 -1.602095 2.219072
7 8 0 -1.412856 -1.773156 2.840599
8 14 0 -0.008994 -1.554352 2.032704
9 8 0 -0.004337 -0.015456 1.462428
10 14 0 0.008610 1.512412 2.060677
11 8 0 1.414463 1.713108 2.869854
12 14 0 2.944673 1.558558 2.243404
13 8 0 3.319635 -0.037762 2.209357
14 14 0 2.922063 -1.628297 2.207565
15 8 0 2.906954 -2.182416 0.664189
16 14 0 2.893434 -2.674994 -0.901182
17 8 0 1.424442 -3.397789 -1.227244
18 14 0 -0.017039 -2.732844 -0.816582
19 8 0 -0.004065 -1.262975 -1.482512
20 14 0 0.000010 0.023410 -2.451147
21 8 0 1.377038 0.024076 -3.328439
22 14 0 2.924451 0.009992 -2.740466
23 8 0 3.121155 1.346499 -1.809775
24 14 0 2.929710 2.660183 -0.846592
25 8 0 1.467533 3.402892 -1.156249
26 14 0 0.015779 2.749538 -0.764973
27 8 0 0.018479 2.570118 0.841204
28 14 0 -2.923816 0.044426 -2.748482
29 8 0 -3.123263 -1.305806 -1.838280
30 14 0 -2.930704 -2.634247 -0.895925
31 8 0 -1.470617 -3.375146 -1.219697
32 8 0 -1.374271 0.037456 -3.332016
33 8 0 0.003629 1.295349 -1.463633
34 8 0 -1.427680 3.422243 -1.156061
35 8 0 -1.392626 1.730149 2.873916
36 8 0 -2.958481 -2.150785 0.672910
37 8 0 -0.015896 -2.589124 0.793352
38 8 0 1.393801 -1.781629 2.840667
39 8 0 3.112115 -1.353212 -1.846977
40 8 0 2.965598 2.152425 0.714230
41 1 0 -3.863022 2.343547 3.062744
42 1 0 -3.949270 3.677804 -1.070066
43 1 0 -3.866350 0.050596 -3.868173
44 1 0 -3.992967 -3.606049 -1.162481
45 1 0 -3.887004 -2.356568 3.045696
46 1 0 3.888042 2.286957 3.093192
47 1 0 3.989952 3.637430 -1.100753
48 1 0 3.870756 0.021087 -3.857050
49 1 0 3.945775 -3.661210 -1.153602
50 1 0 3.864895 -2.391175 3.027259
------
Supproting information for TABLE2
II/a
Li-complexed:
TOTAL ENERGY [HARTREE] =-374.1835032
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 1.325586 -0.691482 -1.197593
2 14 0 0.748066 0.000038 0.000000
3 1 0 1.325587 -0.691455 1.197609
4 1 0 1.324742 1.383863 -0.000016
5 8 0 -0.869106 -0.000316 0.000000
6 3 0 -2.498661 0.000354 0.000000
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-528.939465
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 2.008521 -0.691808 -1.192869
2 14 0 1.408224 -0.000001 0.000000
3 1 0 2.008521 -0.686916 1.195693
4 1 0 2.008041 1.379246 -0.002825
5 8 0 -0.200537 -0.000092 0.000000
6 11 0 -2.194175 0.000021 0.000000
------
K-complexed:
TOTAL ENERGY [HARTREE] =-966.5879997
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 2.534638 1.205916 -0.666089
2 14 0 1.927530 -0.000002 0.000112
3 1 0 2.534643 -1.180226 -0.710613
4 1 0 2.533595 -0.025714 1.378072
5 8 0 0.317542 0.000011 -0.000594
6 19 0 -1.954139 -0.000002 0.000095
------
Uncoordinated:
TOTAL ENERGY [HARTREE] =-366.6282475
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.158579 -0.000208 0.000001
2 1 0 -1.121500 -0.677805 1.181939
3 1 0 -1.121501 -0.684719 -1.177950
4 1 0 -1.119056 1.363530 -0.003990
5 14 0 -0.421898 0.000047 0.000000
------
II/b
Li-complexed:
TOTAL ENERGY [HARTREE] =-740.2488908
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.873606 0.613632 0.013804
2 3 0 -2.710890 2.016080 -0.054314
3 14 0 -1.030331 -0.754645 0.033264
4 8 0 0.610516 -0.501306 -0.158185
5 14 0 1.994527 0.350162 0.025976
6 1 0 -1.177961 -1.480984 1.328362
7 1 0 -1.405519 -1.668603 -1.081332
8 1 0 3.052964 -0.229892 -0.839194
9 1 0 1.804830 1.778143 -0.357587
10 1 0 2.464332 0.317252 1.438363
------
Na-complexed:
TOTAL ENERGY [HARTREE] = -895.006280521
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.469949 0.243172 0.046220
2 11 0 2.919111 -1.132104 -0.025725
3 14 0 0.241807 1.265665 0.028975
4 1 0 0.105946 2.033775 1.305368
5 8 0 -1.245256 0.500871 -0.170179
6 1 0 0.294203 2.241314 -1.100811
7 14 0 -2.163604 -0.834367 0.028607
8 1 0 -3.446739 -0.671357 -0.702547
9 1 0 -1.484736 -2.054880 -0.498616
10 1 0 -2.471275 -1.086236 1.465094
------
K-complexed:
TOTAL ENERGY [HARTREE] = -1332.65499764
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.962182 0.652661 0.054110
2 14 0 -0.431447 1.434857 0.021151
3 8 0 -1.755604 0.399488 -0.147840
4 14 0 -2.325583 -1.119377 0.025647
5 19 0 2.830580 -0.660286 -0.014801
6 1 0 -0.714580 2.199271 1.276599
7 1 0 -0.571106 2.375368 -1.132138
8 1 0 -3.605227 -1.263587 -0.715825
9 1 0 -1.370624 -2.137578 -0.508117
10 1 0 -2.573664 -1.461961 1.455363
------
Uncoordinated:
TOTAL ENERGY [HARTREE] =-732.7038744
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.644023 1.155686 -0.000064
2 14 0 -1.292660 -0.374352 0.000095
3 1 0 -1.737552 -1.186659 1.198394
4 8 0 0.407260 -0.709906 -0.000266
5 1 0 -1.738163 -1.186966 -1.197953
6 14 0 1.762526 0.189442 0.000036
7 1 0 2.945104 -0.730831 -0.001297
8 1 0 1.922657 1.064757 -1.200069
9 1 0 1.923938 1.062200 1.201721
------
II/c
Li-complexed:
TOTAL ENERGY [HARTREE] =-1106.317187
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.120527 1.910253 0.335611
2 3 0 0.185814 3.198213 1.345431
3 14 0 0.009403 0.691227 -0.695536
4 8 0 -1.395577 -0.169838 -0.510424
5 14 0 -2.604345 -0.854693 0.356373
6 8 0 1.250837 -0.398243 -0.504496
7 14 0 2.567257 -0.908589 0.328953
8 1 0 0.038911 1.109530 -2.110568
9 1 0 -3.694675 -1.266950 -0.562801
10 1 0 -2.123487 -2.050883 1.098084
11 1 0 -3.162401 0.108267 1.347578
12 1 0 3.303465 -1.906628 -0.486051
13 1 0 3.486061 0.223703 0.636139
14 1 0 2.175972 -1.540276 1.618734
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1261.0754088
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.192440 1.493080 0.280936
2 11 0 -0.351562 3.332304 -0.497859
3 14 0 0.003598 0.053824 0.930889
4 1 0 -0.030598 0.030264 2.409236
5 8 0 1.457284 -0.656522 0.525590
6 8 0 -1.168946 -1.032097 0.436675
7 14 0 -2.489941 -1.225165 -0.512396
8 14 0 2.676341 -0.861184 -0.545179
9 1 0 3.755756 -1.662902 0.084838
10 1 0 2.217756 -1.565233 -1.774548
11 1 0 3.255563 0.447840 -0.966730
12 1 0 -3.060326 -2.576564 -0.283592
13 1 0 -3.542594 -0.213999 -0.205963
14 1 0 -2.155542 -1.095087 -1.958790
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1698.7243472
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.124224 -0.051113 0.458850
2 14 0 -0.375753 0.040609 0.981941
3 8 0 -1.177701 1.391787 0.399072
4 14 0 -1.026474 2.703251 -0.568777
5 19 0 3.273581 -0.332679 -0.282240
6 8 0 -1.318316 -1.257472 0.510891
7 14 0 -1.635019 -2.417971 -0.595298
8 1 0 -0.530569 0.098091 2.452503
9 1 0 -2.679648 -3.332391 -0.067666
10 1 0 -2.116259 -1.842329 -1.881805
11 1 0 -0.420018 -3.231329 -0.898035
12 1 0 -2.251501 3.535258 -0.458109
13 1 0 0.144613 3.543780 -0.185766
14 1 0 -0.848865 2.321756 -1.999202
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-1098.7789905
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.029414 1.633977 0.983103
2 14 0 -0.005563 0.903155 -0.397871
3 1 0 -0.014364 1.710177 -1.653852
4 8 0 -1.312770 -0.169179 -0.655901
5 8 0 1.342219 -0.117298 -0.649046
6 14 0 2.575106 -0.700225 0.242339
7 14 0 -2.568535 -0.702547 0.237672
8 1 0 -3.343486 -1.687142 -0.580094
9 1 0 -2.168018 -1.414417 1.486421
10 1 0 -3.529654 0.370888 0.624943
11 1 0 3.374220 -1.637066 -0.607257
12 1 0 3.523976 0.351463 0.715459
13 1 0 2.142934 -1.479251 1.439157
------
II/d
Li-complexed:
TOTAL ENERGY [HARTREE] =-1472.3821651
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.330562 -0.471174 1.976934
2 3 0 0.575189 -0.821396 3.557226
3 14 0 0.048242 -0.020912 0.477689
4 8 0 -0.376506 1.570125 0.371029
5 14 0 -1.315627 2.692240 -0.380725
6 8 0 -1.185311 -0.857372 -0.238308
7 14 0 -1.878359 -2.295968 -0.619615
8 8 0 1.363330 -0.235939 -0.501894
9 14 0 2.990728 -0.221555 -0.704685
10 1 0 -0.877175 4.038410 0.067000
11 1 0 -1.183424 2.610349 -1.859186
12 1 0 -2.747381 2.513685 -0.020923
13 1 0 -3.130959 -2.037283 -1.371532
14 1 0 -0.972408 -3.127084 -1.455764
15 1 0 -2.211999 -3.065554 0.611177
16 1 0 3.327625 -0.945163 -1.955524
17 1 0 3.504388 1.170896 -0.799822
18 1 0 3.679392 -0.892452 0.433514
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1627.1401665
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.367302 0.097184 1.591768
2 11 0 -0.812942 0.280233 3.534981
3 14 0 -0.000119 -0.029962 0.056724
4 8 0 -1.311752 -0.352825 -0.906752
5 8 0 1.086500 -1.234776 -0.269478
6 8 0 0.677191 1.345590 -0.578147
7 14 0 0.573157 2.958600 -0.838178
8 14 0 2.603149 -1.846616 -0.274310
9 14 0 -2.692015 -1.208439 -1.118694
10 1 0 2.564280 -3.234675 -0.800947
11 1 0 3.518814 -1.037481 -1.120401
12 1 0 3.166843 -1.888783 1.106147
13 1 0 1.804057 3.417755 -1.529740
14 1 0 -0.606610 3.304868 -1.674513
15 1 0 0.455886 3.703807 0.449112
16 1 0 -3.365528 -0.741553 -2.356566
17 1 0 -2.420489 -2.665950 -1.239305
18 1 0 -3.630405 -1.012110 0.024720
------
K-complexed:
TOTAL ENERGY [HARTREE] = -2064.78924450
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.301208 -0.302721 -0.163084
2 14 0 0.233124 0.054345 -0.003664
3 8 0 0.964131 -0.690271 1.289484
4 14 0 0.981397 -0.984039 2.898520
5 19 0 -3.517003 -0.835900 -0.388607
6 8 0 0.515807 1.676293 0.221955
7 14 0 0.192767 3.206840 -0.256381
8 8 0 1.161472 -0.365542 -1.311367
9 14 0 1.909034 -1.489164 -2.233606
10 1 0 2.559886 -0.816119 -3.387047
11 1 0 2.944727 -2.231741 -1.466942
12 1 0 0.932955 -2.482727 -2.767435
13 1 0 2.101972 -1.906893 3.211548
14 1 0 1.156209 0.266210 3.685980
15 1 0 -0.288788 -1.628174 3.343686
16 1 0 0.896981 4.156065 0.642557
17 1 0 0.637969 3.452953 -1.655012
18 1 0 -1.268990 3.498701 -0.187866
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-1464.8478937
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.000307 0.002894 1.738280
2 14 0 0.000527 0.000302 0.179418
3 8 0 1.491861 -0.277039 -0.563400
4 8 0 -0.506763 1.428665 -0.565639
5 8 0 -0.983398 -1.154305 -0.562846
6 14 0 -1.936987 -2.385353 -0.078731
7 14 0 -1.099540 2.867974 -0.079301
8 14 0 3.035295 -0.483024 -0.079016
9 1 0 -1.423845 3.676897 -1.292849
10 1 0 -2.357063 2.755619 0.714507
11 1 0 -0.129711 3.666351 0.724163
12 1 0 -2.475238 -3.068676 -1.293465
13 1 0 -1.214426 -3.420607 0.715285
14 1 0 -3.113533 -1.942819 0.723380
15 1 0 3.896185 -0.609493 -1.293556
16 1 0 3.569079 0.663183 0.711912
17 1 0 3.242359 -1.720769 0.726307
------
II/e
Li-complexed:
TOTAL ENERGY [HARTREE] =-1180.4653033
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.315220 -1.319988 -0.276058
2 14 0 1.269465 -1.515545 0.130107
3 8 0 1.935048 0.001003 0.289413
4 14 0 1.267353 1.516665 0.130541
5 8 0 -0.315988 1.319064 -0.279812
6 14 0 -1.320096 -0.001147 -0.552510
7 8 0 -2.606502 -0.000384 0.382658
8 3 0 -3.899889 0.000855 1.388297
9 1 0 -1.647755 -0.003063 -1.992677
10 1 0 1.989292 2.254349 -0.930130
11 1 0 1.374421 2.229319 1.424722
12 1 0 1.990240 -2.250471 -0.933303
13 1 0 1.380648 -2.229883 1.422973
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1335.2238314
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.140246 -1.320206 0.411283
2 14 0 -1.628922 -1.511070 -0.257312
3 8 0 -2.261804 0.004021 -0.533700
4 14 0 -1.621017 1.515553 -0.256242
5 8 0 -0.138444 1.316631 0.423451
6 14 0 0.818971 -0.004501 0.863186
7 8 0 2.246177 -0.002829 0.182411
8 11 0 3.964629 0.001521 -0.847333
9 1 0 0.852813 -0.010743 2.342658
10 1 0 -2.520310 2.259266 0.655843
11 1 0 -1.503516 2.228001 -1.551463
12 1 0 -2.527134 -2.246544 0.662622
13 1 0 -1.524683 -2.227410 -1.551407
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1772.8727929
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.555341 -1.320966 0.461728
2 14 0 0.368998 -0.005431 0.991411
3 8 0 1.847441 -0.003776 0.429936
4 19 0 3.907550 0.001135 -0.567822
5 14 0 -1.983609 -1.509897 -0.325715
6 8 0 -2.592621 0.004914 -0.653558
7 14 0 -1.974425 1.515374 -0.323225
8 8 0 -0.553954 1.316583 0.475785
9 1 0 0.270090 -0.012602 2.469353
10 1 0 -2.946921 2.260128 0.510116
11 1 0 -1.752047 2.228287 -1.604918
12 1 0 -2.956037 -2.245435 0.516004
13 1 0 -1.776214 -2.226632 -1.607654
------
uncomplexed:
TOTAL ENERGY [HARTREE] =-1172.9264156
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.450721 1.314857 -0.285010
2 14 0 1.576521 -0.000151 -0.306890
3 8 0 2.656268 -0.000174 0.810822
4 14 0 -1.123079 1.501185 0.066256
5 8 0 -1.846573 0.000213 0.194764
6 14 0 -1.123419 -1.501070 0.066322
7 8 0 0.450323 -1.314857 -0.285115
8 1 0 2.028096 -0.000418 -1.729774
9 1 0 -1.828512 -2.254334 -1.008985
10 1 0 -1.339194 -2.218968 1.352361
11 1 0 -1.827964 2.254571 -1.009124
12 1 0 -1.338655 2.219333 1.352213
------
II/f
Li-complexed:
TOTAL ENERGY [HARTREE] =-1180.4666441
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.685445 1.153912 0.069808
2 14 0 -1.367132 -0.429797 0.460039
3 8 0 -2.635650 -0.410800 -0.481477
4 3 0 -2.310852 1.218266 -1.071501
5 14 0 0.905722 1.661757 0.087957
6 8 0 1.849488 0.321741 -0.128302
7 14 0 1.507280 -1.310494 -0.196672
8 8 0 -0.101350 -1.461405 0.135889
9 1 0 -1.574040 -0.472192 1.919821
10 1 0 2.314972 -2.010899 0.822577
11 1 0 1.803616 -1.806120 -1.557223
12 1 0 1.238055 2.299001 1.380215
13 1 0 1.091433 2.607299 -1.036766
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1335.227186
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.649558 0.860073 0.337259
2 14 0 -0.881035 -0.861011 0.635811
3 8 0 -2.228756 -1.203394 -0.099737
4 11 0 -2.712444 0.746674 -0.789606
5 14 0 0.757139 1.744288 0.258882
6 8 0 1.969417 0.728262 -0.225015
7 14 0 2.016781 -0.930597 -0.421452
8 8 0 0.552512 -1.505261 0.056862
9 1 0 -0.827185 -1.025160 2.104420
10 1 0 3.099197 -1.477529 0.423995
11 1 0 2.255191 -1.229270 -1.850715
12 1 0 1.096829 2.327514 1.576335
13 1 0 0.563538 2.816064 -0.748693
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1772.8734695
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.382271 0.711505 0.538315
2 14 0 -0.406808 -1.026206 0.729408
3 8 0 -1.770461 -1.520126 0.125265
4 19 0 -2.931868 0.457426 -0.564211
5 14 0 0.884529 1.761061 0.346002
6 8 0 2.159659 0.921579 -0.294875
7 14 0 2.366746 -0.710565 -0.588538
8 8 0 1.017957 -1.471734 -0.043328
9 1 0 -0.164255 -1.266753 2.170277
10 1 0 3.569232 -1.171010 0.139722
11 1 0 2.526817 -0.909566 -2.046716
12 1 0 1.291366 2.361383 1.637441
13 1 0 0.460711 2.824999 -0.599912
------
II/h
Li-complexed:
TOTAL ENERGY [HARTREE] =-1546.5396027
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.949513 -1.328909 -0.710133
2 14 0 -1.925788 0.001245 -0.465913
3 8 0 -2.594230 0.000284 0.985361
4 3 0 -3.277447 -0.000789 2.475521
5 14 0 0.276771 -2.270209 -0.181574
6 8 0 1.565809 -1.356045 0.305236
7 14 0 2.497904 -0.001645 0.306619
8 8 0 1.568305 1.354386 0.303371
9 14 0 0.279574 2.270434 -0.180663
10 8 0 -0.948701 1.331134 -0.708068
11 1 0 0.710513 -3.144886 -1.292930
12 1 0 -0.148045 -3.072570 0.990340
13 1 0 3.303206 -0.001663 1.545346
14 1 0 3.359542 -0.003189 -0.898856
15 1 0 -0.142619 3.072396 0.992474
16 1 0 0.712853 3.145489 -1.291891
17 1 0 -2.894917 0.002436 -1.575742
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1701.2982642
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.485160 1.290046 -1.176001
2 14 0 1.479228 -0.060108 -1.083114
3 8 0 2.390579 -0.058081 0.217644
4 11 0 3.405779 0.028034 1.945664
5 14 0 -0.502148 2.265985 -0.320290
6 8 0 -1.625182 1.396326 0.532591
7 14 0 -2.554321 0.063901 0.786274
8 8 0 -1.689400 -1.317058 0.571615
9 14 0 -0.610529 -2.266693 -0.253194
10 8 0 0.425225 -1.365015 -1.133245
11 1 0 -1.215262 3.161021 -1.258514
12 1 0 0.260974 3.056060 0.678424
13 1 0 -3.018452 0.095690 2.189615
14 1 0 -3.696994 0.077804 -0.157896
15 1 0 0.109611 -3.066736 0.768224
16 1 0 -1.367832 -3.148302 -1.169362
17 1 0 2.202109 -0.096838 -2.369080
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2138.9474217
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.063372 -1.327638 1.327585
2 14 0 -0.864947 -2.264190 0.261435
3 8 0 -1.809114 -1.357859 -0.755879
4 14 0 -2.657972 0.000255 -1.126024
5 8 0 -1.807744 1.357750 -0.756617
6 14 0 -0.864722 2.264217 0.261637
7 8 0 -0.063183 1.327638 1.327810
8 14 0 0.960420 -0.000076 1.463483
9 8 0 2.115527 -0.000076 0.373532
10 1 0 -1.742777 -3.191989 1.009301
11 1 0 0.074750 -3.020035 -0.604832
12 1 0 -2.899444 0.000033 -2.584744
13 1 0 -3.934061 0.001080 -0.371328
14 1 0 0.074979 3.020968 -0.603811
15 1 0 -1.743450 3.191184 1.009498
16 1 0 1.398072 -0.000245 2.873975
17 19 0 3.672427 -0.000126 -1.310892
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-1539.004679
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.272006 -1.264684 -0.665242
2 14 0 -0.078208 -1.924738 0.160372
3 8 0 -0.068539 -1.657006 1.699575
4 14 0 2.257892 -0.010698 -0.356695
5 8 0 1.439654 1.398004 -0.017526
6 14 0 0.085525 2.218553 0.408196
7 8 0 -1.303676 1.517264 -0.111708
8 14 0 -2.249973 0.165180 -0.337388
9 8 0 -1.379033 -1.167737 -0.662591
10 1 0 3.061058 0.265152 -1.578948
11 1 0 3.182910 -0.259441 0.778458
12 1 0 0.046237 2.386582 1.881065
13 1 0 0.161716 3.552641 -0.243472
14 1 0 -3.113717 0.022041 0.862314
15 1 0 -3.106439 0.466520 -1.515801
16 1 0 -0.128376 -3.316376 -0.366472
------
II/i
Li-complexed:
TOTAL ENERGY [HARTREE] =-1546.5413939
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.712879 -1.311032 -0.629556
2 14 0 -1.991193 -0.289223 -0.390536
3 8 0 -2.953997 -0.530456 0.843049
4 3 0 -2.518610 0.979725 1.632816
5 14 0 0.555398 -2.203932 -0.088270
6 8 0 1.802782 -1.191861 0.308440
7 14 0 2.549411 0.268975 0.234385
8 8 0 1.432086 1.484949 0.165548
9 14 0 0.026282 2.161518 -0.354588
10 8 0 -1.278530 1.238084 0.099724
11 1 0 0.996992 -3.091886 -1.183170
12 1 0 0.189519 -2.962241 1.126014
13 1 0 3.342078 0.454402 1.465305
14 1 0 3.392053 0.334010 -0.980810
15 1 0 -0.120717 3.469660 0.318643
16 1 0 0.055935 2.291248 -1.828897
17 1 0 -2.574297 -0.074571 -1.727030
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1701.3017077
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.211277 1.463758 -0.754143
2 14 0 1.663321 0.648250 -0.712362
3 8 0 2.722877 1.056647 0.381185
4 11 0 2.774905 -0.755834 1.481379
5 14 0 -1.063725 2.137760 0.022049
6 8 0 -2.101279 0.944030 0.520504
7 14 0 -2.642238 -0.603750 0.443498
8 8 0 -1.403980 -1.640463 0.095422
9 14 0 -0.003764 -2.025329 -0.684375
10 8 0 1.213398 -0.983426 -0.271137
11 1 0 -1.784100 3.013160 -0.926370
12 1 0 -0.634324 2.875594 1.229794
13 1 0 -3.180909 -0.978145 1.766949
14 1 0 -3.668836 -0.719954 -0.616975
15 1 0 0.400672 -3.370205 -0.214478
16 1 0 -0.233939 -2.001895 -2.147184
17 1 0 2.088819 0.574214 -2.124886
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2138.9480015
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.296958 1.549338 0.783643
2 14 0 1.494081 2.046263 -0.212647
3 8 0 2.333020 0.728936 -0.775048
4 14 0 2.729520 -0.857609 -0.630125
5 8 0 1.448695 -1.737732 -0.073316
6 14 0 0.145436 -1.937509 0.920102
7 8 0 -1.001584 -0.788024 0.644438
8 14 0 -1.227728 0.897018 0.994170
9 8 0 -2.374182 1.385707 0.031637
10 19 0 -3.085142 -0.540386 -1.197911
11 1 0 2.429510 2.896513 0.554717
12 1 0 0.962113 2.756794 -1.396682
13 1 0 3.079612 -1.373988 -1.969452
14 1 0 3.856239 -1.004826 0.320286
15 1 0 -0.457914 -3.246933 0.576180
16 1 0 0.602062 -1.906481 2.329649
17 1 0 -1.455514 0.966177 2.453776
------
II/j
Li-complexed:
TOTAL ENERGY [HARTREE] =-1546.5077453
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.268477 -1.300897 -0.614426
2 14 0 0.001420 -1.715140 0.529549
3 8 0 0.000673 -0.766607 1.754553
4 14 0 2.270546 0.009191 -0.249631
5 8 0 1.349830 1.377319 -0.279728
6 14 0 -0.001753 2.139933 0.316138
7 8 0 -1.352960 1.375802 -0.278545
8 14 0 -2.270590 0.005593 -0.249882
9 8 0 -1.265726 -1.302299 -0.614871
10 3 0 0.001509 -1.176518 -1.980210
11 1 0 3.212048 0.101075 -1.388293
12 1 0 2.967819 -0.183566 1.031695
13 1 0 -0.001117 2.186225 1.786604
14 1 0 -0.002776 3.488202 -0.287491
15 1 0 -2.968003 -0.189449 1.031029
16 1 0 -3.211798 0.096120 -1.388895
17 1 0 0.002223 -3.189668 0.573680
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1701.2758151
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.327973 -1.283364 0.507808
2 14 0 -0.003450 -1.749993 -0.513164
3 8 0 -0.001038 -0.809826 -1.762970
4 14 0 -2.282401 -0.020631 -0.029764
5 8 0 -1.326137 1.343312 0.184568
6 14 0 0.004576 2.073874 -0.516978
7 8 0 1.335438 1.340610 0.180456
8 14 0 2.282981 -0.029952 -0.027522
9 8 0 1.320088 -1.286154 0.510532
10 11 0 -0.002969 -0.038750 1.967830
11 1 0 -3.370410 0.119625 0.965856
12 1 0 -2.807247 -0.147932 -1.396788
13 1 0 0.001731 2.012873 -1.984926
14 1 0 0.006852 3.460744 -0.005854
15 1 0 2.810363 -0.164587 -1.392893
16 1 0 3.369501 0.106003 0.970320
17 1 0 -0.005022 -3.223261 -0.541007
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2138.9235953
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.343630 -1.330589 -0.018319
2 14 0 -0.005341 -1.493878 -1.098629
3 8 0 0.003229 -0.239916 -2.038678
4 14 0 -2.273680 0.042375 -0.225271
5 8 0 -1.334857 1.338184 0.256461
6 14 0 0.011881 2.181902 -0.257726
7 8 0 1.356337 1.332844 0.251324
8 14 0 2.276705 0.019045 -0.215304
9 8 0 1.325850 -1.339675 -0.007872
10 19 0 -0.011314 -0.622968 2.198121
11 1 0 -3.333265 -0.049887 0.811642
12 1 0 -2.857138 0.213808 -1.564640
13 1 0 0.008920 2.491150 -1.694052
14 1 0 0.015989 3.412339 0.566325
15 1 0 2.872112 0.172824 -1.551604
16 1 0 3.327555 -0.083763 0.829504
17 1 0 -0.008543 -2.899068 -1.547807
------
III
Li-complexed:
TOTAL ENERGY [HARTREE] =-1032.1719592
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.447698 -0.000439 -0.003523
2 14 0 -2.129470 1.554826 0.001227
3 14 0 -2.139534 -1.551146 0.001283
4 3 0 0.523481 -0.004977 -0.010803
5 8 0 2.177751 -0.003801 -0.003012
6 14 0 3.789659 -0.001172 0.001779
7 1 0 -0.996886 -2.488360 -0.000950
8 1 0 -2.973682 -1.706667 -1.211856
9 1 0 -2.966185 -1.702683 1.220041
10 1 0 -2.975082 1.710080 -1.204020
11 1 0 -2.942644 1.717233 1.227610
12 1 0 -0.980796 2.484420 -0.016667
13 1 0 4.382988 -0.988482 -0.960764
14 1 0 4.377125 1.329222 -0.370330
15 1 0 4.375131 -0.341022 1.341567
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1186.9212976
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.807872 0.000527 -0.000477
2 14 0 -2.450663 1.564089 0.000438
3 14 0 -2.479264 -1.550679 0.000451
4 11 0 0.549884 -0.017390 -0.002464
5 8 0 2.562427 -0.008985 0.001098
6 14 0 4.168249 0.000706 0.000392
7 1 0 -1.321509 -2.473329 -0.000931
8 1 0 -3.305271 -1.728815 -1.215299
9 1 0 -3.302318 -1.728660 1.218218
10 1 0 -3.273557 1.756833 -1.215215
11 1 0 -3.270290 1.756772 1.218295
12 1 0 -1.276254 2.465233 -0.001179
13 1 0 4.781346 -0.966289 -0.977403
14 1 0 4.767578 1.336345 -0.351844
15 1 0 4.778607 -0.356750 1.329565
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1624.5611711
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.291009 0.003118 -0.000001
2 14 0 -2.859777 -1.570958 0.000627
3 14 0 -2.838500 1.584923 0.000595
4 19 0 0.668888 -0.017891 -0.002118
5 8 0 2.965556 -0.003431 -0.000257
6 14 0 4.573338 0.005318 0.001118
7 1 0 -1.656328 -2.436696 -0.000516
8 1 0 -3.671968 -1.814737 -1.214363
9 1 0 -3.669587 -1.814629 1.217227
10 1 0 -3.647597 1.839157 -1.214316
11 1 0 -3.645009 1.839130 1.217230
12 1 0 -1.623644 2.434407 -0.000688
13 1 0 5.192122 -0.959917 -0.976782
14 1 0 5.179118 1.340255 -0.347926
15 1 0 5.186789 -0.354504 1.329682
------
Supproting information for TABLE3
IV/a
Li-complexed:
TOTAL ENERGY [HARTREE] =-1032.1745177
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.181486 -0.382494 -0.000128
2 14 0 2.859060 -0.284970 0.000231
3 14 0 0.134473 1.048854 -0.000178
4 8 0 -1.288583 -0.416866 -0.000421
5 14 0 -2.921401 -0.201387 0.000266
6 3 0 -0.087068 -1.684492 -0.000688
7 1 0 3.310950 -1.703532 0.000009
8 1 0 3.369980 0.386654 -1.216314
9 1 0 3.369479 0.386123 1.217278
10 1 0 -0.471145 1.497927 -1.279872
11 1 0 -0.471929 1.497988 1.279137
12 1 0 1.358562 1.965877 0.000325
13 1 0 -3.583008 -1.539372 -0.000214
14 1 0 -3.386955 0.540230 1.204970
15 1 0 -3.387792 0.541511 -1.203326
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1186.9300063
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.210463 0.197730 -0.000174
2 14 0 -2.872017 0.001142 0.000352
3 14 0 -0.128209 -1.203166 -0.000361
4 8 0 1.281639 0.163825 -0.000305
5 14 0 2.904439 -0.096426 0.000358
6 11 0 0.096223 1.928464 -0.000296
7 1 0 -3.395610 1.400923 0.000148
8 1 0 -3.373498 -0.680088 -1.216086
9 1 0 -3.372736 -0.679434 1.217475
10 1 0 0.442856 -1.698827 -1.285599
11 1 0 0.443298 -1.699052 1.284642
12 1 0 -1.362598 -2.129659 0.000056
13 1 0 3.585985 1.236030 -0.004866
14 1 0 3.372980 -0.833796 1.207408
15 1 0 3.372477 -0.843340 -1.200970
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1624.5735667
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.225304 -0.039985 -0.000124
2 14 0 2.884514 -0.209281 -0.000498
3 14 0 0.175103 -1.457509 0.000655
4 8 0 -1.250015 -0.159029 0.000196
5 14 0 -2.868651 -0.414857 -0.000519
6 19 0 -0.165077 2.051058 0.000307
7 1 0 3.381864 1.203520 -0.001189
8 1 0 3.413448 -0.871214 1.216018
9 1 0 3.412795 -0.872209 -1.216751
10 1 0 -0.369823 -1.990531 1.285720
11 1 0 -0.370367 -1.991909 -1.283621
12 1 0 1.438961 -2.354813 0.000768
13 1 0 -3.533164 0.930925 -0.000796
14 1 0 -3.356020 -1.144334 -1.205364
15 1 0 -3.357084 -1.144362 1.203881
------
IV/b
Li-complexed:
TOTAL ENERGY [HARTREE] =-1690.1604018
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.331253 -1.102854 -0.158261
2 14 0 2.648518 0.071181 0.008386
3 8 0 1.103026 1.312915 0.159426
4 14 0 1.141092 2.941806 0.379614
5 14 0 1.604121 -2.739758 -0.384360
6 3 0 -0.125338 0.025131 -0.015361
7 8 0 -2.098819 -0.134435 -0.016136
8 14 0 -2.719249 -1.136822 1.201624
9 14 0 -2.860474 0.813164 -1.199613
10 1 0 0.243172 -3.341611 -0.466252
11 1 0 2.321904 -3.017630 -1.650353
12 1 0 2.322950 -3.351321 0.757786
13 1 0 3.085445 0.869820 -1.169890
14 1 0 3.061392 0.526674 1.364531
15 1 0 3.675921 -1.061015 -0.136224
16 1 0 -3.355173 -2.319909 0.579827
17 1 0 -1.558190 -1.522184 2.031026
18 1 0 -3.714693 -0.373950 1.990061
19 1 0 -3.819070 -0.038647 -1.942247
20 1 0 -1.778464 1.298469 -2.080685
21 1 0 -3.571801 1.931358 -0.541828
22 1 0 -0.261898 3.455519 0.380967
23 1 0 1.764718 3.326197 1.676839
24 1 0 1.880012 3.643846 -0.706818
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1844.9111751
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.569254 -1.167489 -0.163085
2 14 0 1.845634 -2.798810 -0.389644
3 14 0 2.911960 -0.029918 0.000300
4 8 0 1.493987 1.291795 0.169315
5 14 0 1.654204 2.910233 0.385789
6 11 0 -0.251009 0.044208 -0.003593
7 8 0 -2.608341 -0.053713 -0.003663
8 14 0 -3.307678 1.109963 -1.010136
9 14 0 -3.218860 -1.256181 1.013458
10 1 0 0.475649 -3.390595 -0.478058
11 1 0 2.555229 -3.099251 -1.656018
12 1 0 2.544550 -3.435755 0.751993
13 1 0 3.400857 0.728201 -1.189267
14 1 0 3.381811 0.378166 1.357306
15 1 0 3.899992 -1.209712 -0.155597
16 1 0 -3.943014 -2.263670 0.206102
17 1 0 -2.032364 -1.850632 1.669249
18 1 0 -4.126141 -0.642216 2.010123
19 1 0 -4.184885 0.438951 -1.997138
20 1 0 -2.170211 1.780727 -1.678233
21 1 0 -4.087038 2.065169 -0.190888
22 1 0 0.283577 3.511204 0.434426
23 1 0 2.338213 3.265531 1.661945
24 1 0 2.392025 3.578824 -0.723687
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2282.5475168
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.070632 -1.115512 -0.043497
2 14 0 3.252423 0.188963 0.041602
3 8 0 1.712451 1.336404 0.035656
4 14 0 1.655049 2.971761 0.079444
5 14 0 2.558219 -2.707509 -0.092777
6 19 0 -0.274610 -0.158561 -0.059499
7 8 0 -3.185363 -0.176681 0.004229
8 14 0 -3.723411 -0.329902 1.583444
9 14 0 -3.785393 0.014506 -1.547847
10 1 0 1.271948 -3.472328 -0.159508
11 1 0 3.345744 -3.052208 -1.301225
12 1 0 3.276818 -3.149800 1.126920
13 1 0 3.717685 0.872954 -1.204019
14 1 0 3.635315 0.774709 1.362983
15 1 0 4.380735 -0.876927 0.036863
16 1 0 -4.552785 -1.550517 1.715679
17 1 0 -2.501861 -0.442912 2.415747
18 1 0 -4.505177 0.867581 1.969187
19 1 0 -4.621637 -1.153264 -1.911422
20 1 0 -2.597314 0.092838 -2.431358
21 1 0 -4.578772 1.262311 -1.633560
22 1 0 0.209599 3.374553 0.057522
23 1 0 2.252208 3.558131 1.313558
24 1 0 2.306913 3.624367 -1.092116
------
IV/c
Li-complexed:
TOTAL ENERGY [HARTREE] =-2348.1354179
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.711053 1.928867 -0.365037
2 14 0 0.203732 3.039330 0.540190
3 14 0 -1.853999 2.210484 -1.570163
4 3 0 -0.102376 0.019194 0.009564
5 8 0 1.118791 -0.077257 1.380577
6 14 0 2.638691 -0.637378 0.249676
7 8 0 1.412696 -0.482501 -1.014200
8 14 0 1.807966 -0.572699 -2.638772
9 14 0 1.077270 -0.082021 3.024579
10 8 0 -1.578644 -1.404405 0.054520
11 14 0 -1.119354 -2.850347 -0.701467
12 14 0 -2.899936 -1.081966 1.053435
13 1 0 -2.327651 0.882162 -2.016187
14 1 0 -2.979336 2.999013 -1.012853
15 1 0 -1.231652 2.949755 -2.693033
16 1 0 -0.089002 2.833696 1.972273
17 1 0 1.633717 2.865340 0.227135
18 1 0 -0.251302 4.393026 0.125190
19 1 0 0.552288 -0.225015 -3.360600
20 1 0 2.853069 0.408168 -3.015883
21 1 0 2.219874 -1.938016 -3.043530
22 1 0 3.675990 -1.052141 -0.807442
23 1 0 3.367115 0.567489 0.739561
24 1 0 2.710376 -1.882446 1.064749
25 1 0 -2.247319 -3.805157 -0.550764
26 1 0 -0.886760 -2.565245 -2.132487
27 1 0 0.093513 -3.380584 -0.048226
28 1 0 -4.152427 -1.291614 0.287585
29 1 0 -2.776166 0.331972 1.465571
30 1 0 -2.873558 -1.983381 2.227913
31 1 0 -0.343151 0.023880 3.473221
32 1 0 1.646780 -1.331152 3.601908
33 1 0 1.817249 1.069375 3.615629
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2502.8872588
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.048213 2.402600 -0.122216
2 14 0 -0.920892 3.227386 -1.213834
3 14 0 1.315675 2.885862 0.896454
4 11 0 -0.225562 0.031681 -0.128641
5 8 0 1.112439 -0.822648 1.369912
6 14 0 0.912028 -1.026529 2.984502
7 14 0 2.549274 -1.508663 0.265082
8 8 0 1.576481 -0.875423 -1.061339
9 14 0 2.084328 -0.991128 -2.645332
10 8 0 -2.427527 -0.916740 -0.180204
11 14 0 -3.539700 -0.082952 0.767154
12 14 0 -2.455541 -2.397246 -0.994125
13 1 0 -1.769445 2.194521 -1.856401
14 1 0 -1.770010 4.212514 -0.502332
15 1 0 -0.089025 3.916114 -2.227994
16 1 0 0.976149 2.470334 2.272112
17 1 0 2.568474 2.267003 0.423538
18 1 0 1.403674 4.367280 0.815831
19 1 0 0.999361 -0.329209 -3.431569
20 1 0 3.347981 -0.260628 -2.908754
21 1 0 2.200659 -2.390978 -3.121703
22 1 0 3.598685 -1.995798 -0.762944
23 1 0 3.483809 -0.606025 1.003325
24 1 0 2.270480 -2.863246 0.831652
25 1 0 -3.528058 -2.359138 -2.017688
26 1 0 -1.127573 -2.544090 -1.622680
27 1 0 -2.722059 -3.484166 -0.024398
28 1 0 -4.701276 0.311964 -0.065256
29 1 0 -2.829362 1.117699 1.263297
30 1 0 -3.986772 -0.936212 1.891697
31 1 0 -0.399734 -0.422439 3.378277
32 1 0 0.879368 -2.459667 3.394345
33 1 0 1.966594 -0.350850 3.794869
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2940.5207776
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.234931 1.924459 -0.419449
2 14 0 1.970102 3.449621 -1.034504
3 14 0 3.497051 1.045285 0.275869
4 19 0 -0.170331 0.361326 -0.514018
5 8 0 0.338122 -1.081720 1.484476
6 14 0 0.104136 -0.628454 3.039244
7 14 0 0.873663 -2.789708 0.804836
8 8 0 0.594188 -2.066323 -0.773516
9 14 0 0.827725 -2.936525 -2.172997
10 8 0 -3.026202 0.824239 -0.326120
11 14 0 -3.329586 2.232613 0.521477
12 14 0 -3.840530 -0.524283 -0.903657
13 1 0 0.565014 3.456442 -1.517343
14 1 0 2.140799 4.480765 0.017172
15 1 0 2.889812 3.724218 -2.164403
16 1 0 3.361872 1.098583 1.747145
17 1 0 3.406748 -0.335357 -0.235017
18 1 0 4.776699 1.678097 -0.136591
19 1 0 0.480688 -1.971743 -3.263911
20 1 0 2.233849 -3.360512 -2.383348
21 1 0 -0.077478 -4.104562 -2.305634
22 1 0 1.279231 -4.110623 0.096486
23 1 0 2.190457 -2.609726 1.492600
24 1 0 -0.251940 -3.406223 1.574877
25 1 0 -4.844151 -0.095526 -1.908497
26 1 0 -2.816447 -1.386454 -1.533025
27 1 0 -4.512287 -1.223539 0.215544
28 1 0 -4.186264 3.132351 -0.288761
29 1 0 -2.009428 2.866608 0.752069
30 1 0 -3.991972 1.926192 1.810232
31 1 0 -0.377852 0.791610 3.036030
32 1 0 -0.930267 -1.436870 3.747283
33 1 0 1.345034 -0.663860 3.866557
------
V/a
Li-complexed:
TOTAL ENERGY [HARTREE] =-1398.23690102
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.693512 -0.657443 -0.130419
2 14 0 -3.172336 0.135252 -0.195732
3 14 0 -0.254410 0.016695 0.698637
4 8 0 1.027959 0.884568 0.008405
5 14 0 1.438202 2.474154 -0.214356
6 8 0 0.552999 -1.535393 -0.003326
7 14 0 2.195422 -1.760871 -0.138571
8 3 0 -0.938051 -2.209410 -0.675319
9 1 0 -4.066874 -0.798894 -0.933407
10 1 0 -3.734585 0.371559 1.153860
11 1 0 -3.077079 1.408191 -0.945858
12 1 0 -0.057365 -0.492038 2.080599
13 1 0 -1.074044 1.269189 1.015033
14 1 0 2.403548 -3.232918 -0.276374
15 1 0 2.765314 -1.118602 -1.349383
16 1 0 2.922834 -1.297410 1.068577
17 1 0 2.727307 2.504279 -0.947776
18 1 0 0.406928 3.183538 -1.017399
19 1 0 1.602323 3.184266 1.081123
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1552.9943005
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.709623 -0.001867 -0.007165
2 14 0 0.099368 -0.293665 0.710985
3 8 0 -0.260461 1.433170 0.186163
4 14 0 -1.782616 2.031605 -0.097070
5 14 0 2.847646 -1.214468 -0.172349
6 11 0 1.681194 2.138334 -0.375973
7 1 0 4.035000 -0.529670 -0.765642
8 1 0 3.259506 -1.805003 1.123837
9 1 0 2.409733 -2.282078 -1.102049
10 1 0 0.065398 0.069496 2.154622
11 8 0 -1.408647 -0.707047 0.010921
12 1 0 0.496985 -1.772312 0.849078
13 1 0 -1.599350 3.517475 -0.179185
14 1 0 -2.362397 1.609863 -1.397422
15 1 0 -2.743607 1.760750 1.000643
16 14 0 -2.227609 -2.113900 -0.290221
17 1 0 -3.513169 -1.751041 -0.938040
18 1 0 -1.462684 -3.000798 -1.207414
19 1 0 -2.517713 -2.866432 0.959092
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1990.6385537
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.291262 -0.875332 0.035369
2 14 0 1.778152 -2.452394 -0.186243
3 14 0 -0.288562 -0.439156 0.724556
4 8 0 -1.821979 -0.130030 0.007709
5 14 0 -3.162509 -1.042055 -0.320848
6 8 0 0.147424 1.270171 0.259642
7 14 0 -0.936459 2.466747 -0.103572
8 19 0 2.570605 1.286705 -0.221122
9 1 0 3.163972 -2.338918 -0.737978
10 1 0 1.860696 -3.229630 1.075109
11 1 0 0.946849 -3.181931 -1.173760
12 1 0 -0.190064 -0.147517 2.183580
13 1 0 -0.600734 -1.944910 0.818520
14 1 0 -0.099292 3.713566 -0.174992
15 1 0 -1.578919 2.331465 -1.435978
16 1 0 -1.970083 2.694475 0.937102
17 1 0 -4.162518 -0.150880 -0.962601
18 1 0 -2.850313 -2.156898 -1.255542
19 1 0 -3.763456 -1.618682 0.911593
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-1390.7019501
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.414333 -0.866658 -0.027892
2 14 0 -2.951206 -0.449677 -0.386239
3 14 0 -0.180019 -0.052635 0.864788
4 8 0 0.915536 1.026117 0.041276
5 14 0 0.806075 2.633713 -0.245489
6 8 0 0.941466 -1.383098 0.556726
7 14 0 2.171995 -1.703873 -0.443569
8 1 0 -3.558141 -1.551981 -1.192217
9 1 0 -3.830438 -0.271362 0.809439
10 1 0 -3.073181 0.793479 -1.203983
11 1 0 -0.068742 -0.308468 2.340662
12 1 0 -1.154973 1.169597 1.083114
13 1 0 2.483924 -3.170602 -0.393435
14 1 0 1.920386 -1.391298 -1.886369
15 1 0 3.454584 -1.016864 -0.084998
16 1 0 2.031392 3.051689 -0.991236
17 1 0 -0.361730 3.029029 -1.085974
18 1 0 0.759738 3.470507 0.991245
------
V/b
Li-complexed:
TOTAL ENERGY [HARTREE] =-1398.2439129
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.059150 1.383271 0.000031
2 14 0 -1.593677 2.089915 0.000051
3 14 0 0.232533 -0.337567 -0.000155
4 8 0 -1.492459 -0.612677 -0.000353
5 14 0 -2.646213 -1.782457 0.000131
6 8 0 2.122706 0.254746 -0.000016
7 14 0 3.484522 -0.677791 0.000074
8 3 0 1.663365 1.957672 0.000128
9 1 0 -1.266054 3.547062 0.000300
10 1 0 -2.363616 1.798206 -1.226949
11 1 0 -2.363781 1.797829 1.226855
12 1 0 0.514381 -0.999399 -1.294605
13 1 0 0.514179 -0.999694 1.294202
14 1 0 4.672067 0.224046 -0.003129
15 1 0 3.559336 -1.545131 1.207063
16 1 0 3.556191 -1.549821 -1.203709
17 1 0 -3.983286 -1.133831 0.001267
18 1 0 -2.540166 -2.651844 -1.204648
19 1 0 -2.538440 -2.652546 1.204258
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1553.0014228
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.076871 1.231278 -0.000046
2 14 0 0.057402 -0.500402 -0.000346
3 8 0 1.951652 -0.199880 -0.000272
4 14 0 3.175094 -1.301081 0.000096
5 14 0 -1.547806 2.047469 -0.000059
6 11 0 1.967513 1.946443 0.000354
7 1 0 -1.086121 3.475561 -0.000062
8 1 0 -2.350552 1.860087 -1.227846
9 1 0 -2.350581 1.860127 1.227714
10 1 0 0.207881 -1.206974 -1.297510
11 1 0 0.208093 -1.207565 1.296503
12 8 0 -1.714830 -0.571458 -0.000026
13 1 0 4.465921 -0.546116 -0.003540
14 1 0 3.161785 -2.172687 1.207436
15 1 0 3.157821 -2.177961 -1.203353
16 14 0 -2.980643 -1.614005 0.000209
17 1 0 -4.247248 -0.834034 0.002825
18 1 0 -2.974499 -2.492701 -1.204046
19 1 0 -2.971421 -2.495872 1.202131
------
K-complexed:
TOTAL ENERGY [HARTREE] =-1990.645646
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.066841 1.066892 -0.000011
2 14 0 -1.358587 2.135349 0.000093
3 14 0 -0.246201 -0.652977 -0.000218
4 8 0 -2.014699 -0.388807 -0.000341
5 14 0 -3.433685 -1.207433 0.000135
6 8 0 1.644149 -0.727013 -0.000024
7 14 0 2.657660 -2.017108 0.000113
8 19 0 2.367101 1.656932 0.000004
9 1 0 -0.635153 3.455030 0.000319
10 1 0 -2.184055 2.117343 -1.227540
11 1 0 -2.184119 2.116958 1.227682
12 1 0 -0.254646 -1.378327 -1.297925
13 1 0 -0.254932 -1.378690 1.297296
14 1 0 4.057877 -1.482043 -0.001586
15 1 0 2.510893 -2.878679 1.206489
16 1 0 2.508662 -2.880835 -1.204434
17 1 0 -4.557993 -0.232343 0.001264
18 1 0 -3.576213 -2.078604 -1.202256
19 1 0 -3.574742 -2.079737 1.201883
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-1390.712305
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.431333 0.983201 0.033625
2 14 0 0.154947 -0.702495 0.035536
3 8 0 1.910203 -1.051047 0.069321
4 14 0 3.374457 -0.383877 -0.043128
5 14 0 -0.628045 2.236607 -0.001104
6 8 0 -1.681230 -0.309603 -0.001823
7 14 0 -3.133580 -1.009444 -0.027302
8 1 0 0.220137 3.471366 0.019799
9 1 0 -1.452574 2.332445 -1.237740
10 1 0 -1.524438 2.342023 1.183314
11 1 0 0.000023 -1.416304 -1.261645
12 1 0 -0.042493 -1.398429 1.339462
13 1 0 3.438358 0.956176 -0.704866
14 1 0 4.039669 -0.214882 1.290210
15 1 0 4.299745 -1.269793 -0.823242
16 1 0 -4.226756 0.014094 -0.048214
17 1 0 -3.369951 -1.885354 -1.224319
18 1 0 -3.413085 -1.882811 1.162221
------
V/c
Li-complexed:
TOTAL ENERGY [HARTREE] =-1764.3014097
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.600354 -1.151722 -0.283644
2 14 0 -2.960950 -1.314144 0.679714
3 14 0 -0.190924 -0.081179 0.099939
4 8 0 -0.414027 1.378158 -0.677726
5 14 0 -0.783948 2.971153 -0.482805
6 8 0 0.518066 -0.903946 -1.351915
7 14 0 2.141771 -0.932511 -1.746247
8 8 0 1.346498 -0.239217 0.822920
9 14 0 2.025519 -0.016519 2.317521
10 3 0 -0.980626 -1.700517 -1.891278
11 1 0 -3.862252 -2.229340 -0.072192
12 1 0 -2.632677 -1.927434 1.988175
13 1 0 -3.652960 -0.020503 0.887392
14 1 0 -0.859680 0.212712 1.428152
15 1 0 2.170224 -1.407138 -3.162331
16 1 0 2.774832 0.404152 -1.688300
17 1 0 2.909808 -1.910384 -0.939048
18 1 0 3.470161 -0.334487 2.204529
19 1 0 1.873172 1.386524 2.784444
20 1 0 1.408796 -0.919619 3.325315
21 1 0 -0.583014 3.656742 -1.783926
22 1 0 -2.203095 3.141245 -0.069402
23 1 0 0.086564 3.607710 0.540229
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1919.0603326
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.587264 -0.611304 0.650813
2 14 0 -0.055083 0.161584 0.153648
3 8 0 0.307505 -1.407719 -0.629331
4 14 0 1.823398 -2.030911 -0.908563
5 14 0 -2.644718 0.001023 1.785778
6 11 0 -1.688362 -2.143150 -0.910756
7 1 0 -3.787298 -0.957419 1.807298
8 1 0 -2.043385 0.053494 3.140382
9 1 0 -3.170716 1.339713 1.422361
10 8 0 1.572873 0.158704 0.692142
11 8 0 -0.333428 0.938518 -1.314324
12 1 0 -0.394753 1.315071 1.088714
13 1 0 1.565501 -3.227744 -1.773167
14 1 0 2.723074 -1.124633 -1.661091
15 1 0 2.498850 -2.528724 0.315141
16 14 0 2.513920 1.085821 1.691300
17 1 0 3.876804 0.498394 1.692102
18 1 0 2.598274 2.493728 1.220787
19 1 0 1.990712 1.086096 3.083714
20 14 0 -0.567614 2.444999 -1.939841
21 1 0 -0.513425 2.339610 -3.420695
22 1 0 -1.902268 2.984195 -1.558946
23 1 0 0.474494 3.402058 -1.485183
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2356.7077923
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.829947 -0.537911 -1.337005
2 14 0 -1.015996 -1.783725 -2.412682
3 14 0 0.231793 -0.302831 0.020779
4 8 0 -0.808304 -0.276090 1.410827
5 14 0 -0.980276 -1.243046 2.743278
6 8 0 -0.035306 1.449158 -0.150587
7 14 0 1.073830 2.667716 -0.265541
8 8 0 1.910481 0.028168 -0.004632
9 14 0 3.305781 -0.862231 0.066841
10 19 0 -2.519427 1.204807 -0.115481
11 1 0 -2.176597 -1.426334 -3.275222
12 1 0 0.184065 -1.958310 -3.269518
13 1 0 -1.321572 -3.075011 -1.742034
14 1 0 0.500952 -1.795112 0.152156
15 1 0 0.257923 3.918121 -0.386339
16 1 0 1.929760 2.822423 0.938691
17 1 0 1.932082 2.590512 -1.475624
18 1 0 4.445416 0.080213 -0.054039
19 1 0 3.422458 -1.592727 1.357262
20 1 0 3.381627 -1.851833 -1.040800
21 1 0 -2.219650 -0.792287 3.436465
22 1 0 -1.141571 -2.678081 2.391166
23 1 0 0.166952 -1.101870 3.675678
------
uncoordinated:
TOTAL ENERGY [HARTREE] = -1756.77061506
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.078516 -1.124558 -1.006361
2 14 0 -2.528600 -1.805763 -0.719989
3 14 0 -0.115389 -0.013143 -0.129150
4 8 0 -0.325170 1.673224 -0.361731
5 14 0 -1.232197 2.839629 0.330877
6 8 0 1.088911 -0.054537 -1.373580
7 14 0 2.694103 -0.085280 -1.514136
8 8 0 1.030229 -0.585257 1.024587
9 14 0 0.933256 -0.904088 2.627276
10 1 0 -2.891857 -2.668208 -1.883810
11 1 0 -2.563876 -2.691748 0.484101
12 1 0 -3.647962 -0.828707 -0.555241
13 1 0 -1.212599 0.024571 1.004625
14 1 0 3.088957 0.228619 -2.924375
15 1 0 3.429895 0.904661 -0.660707
16 1 0 3.322266 -1.414441 -1.214178
17 1 0 2.250808 -1.447255 3.071232
18 1 0 0.664924 0.303070 3.463783
19 1 0 -0.096510 -1.922609 2.983333
20 1 0 -0.848578 4.153049 -0.267114
21 1 0 -2.699191 2.678803 0.101196
22 1 0 -1.036333 2.970243 1.805544
------
V/d
Li-complexed:
TOTAL ENERGY [HARTREE] =-1764.3070535
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.226882 -1.673720 0.427398
2 14 0 -1.787853 -2.082088 0.924401
3 14 0 0.212678 -0.204704 -0.408098
4 8 0 -1.481933 0.254253 -0.413304
5 14 0 -2.617288 0.986387 -1.356324
6 8 0 1.955432 -0.965385 -0.341952
7 14 0 3.370433 -0.166758 -0.677652
8 8 0 0.756562 1.060675 0.531258
9 14 0 0.200370 2.377068 1.367844
10 3 0 1.418260 -2.435919 0.487356
11 1 0 -1.574118 -3.404805 1.583466
12 1 0 -2.334075 -1.150672 1.932509
13 1 0 -2.715020 -2.286199 -0.208255
14 1 0 0.356440 -0.143133 -1.877678
15 1 0 4.373063 -1.186919 -1.098328
16 1 0 3.190018 0.811036 -1.780852
17 1 0 3.913900 0.535430 0.513761
18 1 0 -3.835796 0.135693 -1.415672
19 1 0 -2.997996 2.308460 -0.793807
20 1 0 -2.113772 1.191280 -2.743041
21 1 0 1.382916 3.060800 1.947181
22 1 0 -0.516433 3.325626 0.478215
23 1 0 -0.706100 1.965906 2.470847
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1919.0639325
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.150472 1.526700 0.311340
2 14 0 -0.041226 0.014567 -0.517132
3 8 0 -1.875377 0.404622 -0.480524
4 14 0 -3.113385 -0.561087 -0.992084
5 14 0 1.650058 2.173431 0.724168
6 11 0 -1.858688 2.317290 0.502504
7 1 0 1.232975 3.450144 1.395358
8 1 0 2.399000 1.391426 1.730685
9 1 0 2.488137 2.561045 -0.430865
10 8 0 -0.292951 -1.363058 0.391308
11 1 0 -0.138470 -0.112325 -1.988144
12 8 0 1.725141 -0.093838 -0.516612
13 1 0 -4.316050 0.312867 -1.149995
14 1 0 -2.826486 -1.205612 -2.300872
15 1 0 -3.463001 -1.619223 -0.006650
16 14 0 2.927562 -0.996095 -1.181877
17 1 0 4.216307 -0.276288 -1.001458
18 1 0 3.043087 -2.332080 -0.534285
19 1 0 2.707051 -1.213738 -2.639736
20 14 0 -0.151140 -2.249021 1.764171
21 1 0 -0.713548 -3.600658 1.523257
22 1 0 1.264785 -2.379815 2.196551
23 1 0 -0.912677 -1.606470 2.873083
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2356.7096317
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.326048 -1.338038 0.256438
2 14 0 -0.780908 -2.456795 0.830648
3 14 0 -0.081719 0.176030 -0.467755
4 8 0 -1.803211 -0.304841 -0.333385
5 14 0 -3.143491 -0.318619 -1.286353
6 8 0 1.721728 0.510348 -0.553680
7 14 0 2.445599 1.989758 -0.658592
8 8 0 -0.273438 1.520466 0.522245
9 14 0 -1.459474 2.191009 1.462873
10 19 0 2.827286 -1.606989 0.154377
11 1 0 0.127166 -3.524691 1.371712
12 1 0 -1.608183 -1.980030 1.959140
13 1 0 -1.599913 -3.105299 -0.219216
14 1 0 -0.162242 0.314637 -1.943348
15 1 0 3.850907 1.734323 -1.112316
16 1 0 1.799591 2.890262 -1.648986
17 1 0 2.545986 2.695108 0.646931
18 1 0 -4.276410 -0.884050 -0.507207
19 1 0 -3.521310 1.045794 -1.748204
20 1 0 -2.949468 -1.163847 -2.500317
21 1 0 -0.897834 3.441575 2.035678
22 1 0 -2.676454 2.534929 0.685189
23 1 0 -1.839388 1.291241 2.583346
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-1756.7804274
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.637581 -1.241769 0.353085
2 14 0 -0.314583 -2.246524 1.240010
3 14 0 0.299405 0.121347 -0.610221
4 8 0 -1.526904 -0.177306 -0.262857
5 14 0 -2.866640 -0.430942 -1.143900
6 8 0 1.990384 0.357583 -0.990945
7 14 0 3.443415 0.054558 -0.338290
8 8 0 0.184767 1.580277 0.241912
9 14 0 -1.010295 2.321419 1.085390
10 1 0 0.602513 -3.252108 1.860609
11 1 0 -1.036437 -1.587410 2.361631
12 1 0 -1.298174 -3.027732 0.438271
13 1 0 -0.019776 0.052003 -2.060597
14 1 0 4.473879 0.923311 -0.991823
15 1 0 3.542226 0.322560 1.130017
16 1 0 3.910627 -1.352373 -0.545002
17 1 0 -4.019128 -0.776919 -0.255760
18 1 0 -3.298090 0.759547 -1.945164
19 1 0 -2.740197 -1.555105 -2.126665
20 1 0 -0.442521 3.609379 1.590942
21 1 0 -2.202535 2.686749 0.269324
22 1 0 -1.477226 1.569814 2.282819
------
V/e
Li-complexed:
TOTAL ENERGY [HARTREE] =-2130.3692501
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.429941 -0.452425 1.739180
2 14 0 2.023115 -0.528223 2.296837
3 14 0 -0.046456 -0.022951 0.114924
4 8 0 -0.401372 1.555698 -0.305750
5 14 0 0.439102 2.868478 -0.888480
6 8 0 -1.778514 -0.127772 0.830238
7 14 0 -3.050629 0.877766 0.432539
8 8 0 -0.375139 -1.281388 -0.931022
9 14 0 -1.531213 -2.429500 -1.212023
10 3 0 -1.227617 -0.770164 2.407506
11 1 0 1.842063 -0.909748 3.728529
12 1 0 2.812206 -1.592697 1.641399
13 1 0 2.702109 0.782312 2.246012
14 8 0 1.627473 0.080133 -0.329766
15 1 0 -4.264842 0.229834 1.008990
16 1 0 -2.926041 2.216738 1.063191
17 1 0 -3.236944 1.016663 -1.029505
18 1 0 -1.014294 -3.337835 -2.263006
19 1 0 -1.790096 -3.225718 0.021532
20 1 0 -2.814138 -1.837269 -1.666953
21 1 0 1.129837 2.562013 -2.164936
22 1 0 -0.564853 3.934729 -1.126631
23 1 0 1.429293 3.349764 0.107234
24 14 0 2.572379 -0.543916 -1.536990
25 1 0 3.910302 0.093080 -1.423186
26 1 0 2.743538 -2.015137 -1.399311
27 1 0 2.017438 -0.253363 -2.884223
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2285.1103254
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.081045 -0.039333 -1.747974
2 14 0 -2.715477 -0.082088 -2.036085
3 14 0 -0.107442 0.000000 -0.403910
4 8 0 -1.543800 -0.045170 0.638497
5 14 0 -1.828388 0.294488 2.204792
6 8 0 1.312245 0.040394 -1.409348
7 14 0 2.887781 -0.298255 -1.230049
8 8 0 0.560101 -1.346539 0.494685
9 14 0 0.237656 -2.974749 0.600744
10 8 0 0.471728 1.391372 0.486347
11 14 0 0.594413 3.021033 0.175613
12 1 0 -2.879197 -0.072816 -3.512263
13 1 0 -3.340892 -1.318595 -1.501967
14 1 0 -3.413402 1.105589 -1.480991
15 1 0 3.731116 0.585511 -2.071448
16 1 0 3.330474 -0.047555 0.204915
17 1 0 3.239173 -1.717155 -1.501575
18 1 0 -2.858272 -0.608726 2.774768
19 1 0 -0.577204 0.082952 3.039020
20 1 0 -2.229336 1.705311 2.448711
21 1 0 1.222696 -3.524579 1.571835
22 1 0 -1.131497 -3.231754 1.110942
23 1 0 0.411414 -3.640725 -0.712457
24 1 0 1.254677 3.613966 1.371080
25 1 0 1.426741 3.296168 -1.020433
26 1 0 -0.745558 3.631105 -0.000624
27 11 0 1.622330 0.062681 1.929759
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2722.7683439
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.304265 -0.904897 -1.239565
2 14 0 -0.816090 -1.745819 -2.165806
3 14 0 -0.128694 0.084621 0.109651
4 8 0 -0.433375 1.721296 -0.020179
5 14 0 -1.018673 3.030515 -0.814450
6 8 0 1.659013 0.415108 0.255302
7 14 0 2.472099 1.488032 1.204539
8 8 0 -0.175175 -0.518011 1.666408
9 14 0 -0.043843 -1.725487 2.760434
10 19 0 2.801247 -0.979335 -1.476627
11 1 0 0.095487 -2.413475 -3.160915
12 1 0 -1.517701 -2.842045 -1.462094
13 1 0 -1.736927 -0.899343 -2.955230
14 8 0 -1.795529 -0.388714 -0.245781
15 1 0 3.926635 1.188108 0.991802
16 1 0 2.261589 2.907018 0.815258
17 1 0 2.187569 1.340799 2.655524
18 1 0 -0.267317 -1.181451 4.122214
19 1 0 -1.025100 -2.813004 2.502113
20 1 0 1.319970 -2.331678 2.709572
21 1 0 -1.396337 4.071262 0.173375
22 1 0 0.029834 3.586906 -1.715196
23 1 0 -2.202086 2.693327 -1.648757
24 14 0 -3.317141 -0.194252 0.344403
25 1 0 -4.275148 -0.751846 -0.647053
26 1 0 -3.513122 -0.911708 1.634738
27 1 0 -3.651818 1.239698 0.568260
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-2122.8503639
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.139984 -0.533164 1.655719
2 14 0 1.488533 -0.895773 2.516751
3 14 0 -0.139074 0.000754 0.076248
4 8 0 1.630300 0.144803 -0.221182
5 14 0 2.588725 1.411239 -0.611047
6 8 0 -1.886651 -0.064034 0.294860
7 14 0 -3.031312 -1.215106 0.168352
8 8 0 -0.225849 -1.211566 -1.115345
9 14 0 0.926261 -1.939044 -2.038824
10 8 0 -0.279440 1.670307 -0.243071
11 14 0 -1.618806 2.635686 -0.240205
12 1 0 1.035556 -1.325754 3.874074
13 1 0 2.280027 -2.022885 1.950843
14 1 0 2.405316 0.260429 2.723420
15 1 0 -4.242923 -0.776776 0.928654
16 1 0 -3.487821 -1.451860 -1.234707
17 1 0 -2.630779 -2.540950 0.726733
18 1 0 3.994265 0.906776 -0.717043
19 1 0 2.271559 2.038469 -1.927997
20 1 0 2.612839 2.500908 0.408526
21 1 0 0.212521 -2.931828 -2.898313
22 1 0 1.635007 -1.013052 -2.964943
23 1 0 1.940780 -2.699678 -1.260249
24 1 0 -1.129507 4.008898 -0.575087
25 1 0 -2.626705 2.288222 -1.278670
26 1 0 -2.297465 2.739737 1.079060
------
V/f
Li-complexed:
TOTAL ENERGY [HARTREE] =-2130.3474211
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 -0.044452 0.038088 -0.060714
2 8 0 1.616488 -0.084831 -0.613287
3 8 0 -1.691588 0.270746 0.382976
4 8 0 0.193507 1.791125 0.075737
5 3 0 0.751972 1.480617 1.861533
6 8 0 0.459071 -0.336252 1.580658
7 14 0 -0.872866 3.017990 -0.350052
8 14 0 2.937027 0.831996 -0.308110
9 8 0 -0.477429 -1.172148 -1.140142
10 14 0 0.352317 -2.080493 -2.267785
11 14 0 0.558957 -1.729950 2.492176
12 14 0 -3.108537 -0.513934 0.039974
13 1 0 -1.740575 3.372667 0.803286
14 1 0 -0.033685 4.199300 -0.674686
15 1 0 -1.689579 2.647459 -1.525949
16 1 0 3.116777 1.967214 -1.247130
17 1 0 4.158339 -0.009991 -0.312156
18 1 0 2.842360 1.439355 1.078772
19 1 0 0.955568 -1.233330 -3.325759
20 1 0 1.397681 -2.924194 -1.637805
21 1 0 -0.660309 -2.969313 -2.892488
22 1 0 1.480582 -2.704950 1.862659
23 1 0 1.095440 -1.316291 3.815417
24 1 0 -0.777888 -2.344539 2.669856
25 1 0 -3.484707 -0.403981 -1.393366
26 1 0 -3.063311 -1.950191 0.421160
27 1 0 -4.167255 0.148062 0.849199
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2285.1103254
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.081045 -0.039333 -1.747974
2 14 0 -2.715477 -0.082088 -2.036085
3 14 0 -0.107442 0.000000 -0.403910
4 8 0 -1.543800 -0.045170 0.638497
5 14 0 -1.828388 0.294488 2.204792
6 8 0 1.312245 0.040394 -1.409348
7 14 0 2.887781 -0.298255 -1.230049
8 8 0 0.560101 -1.346539 0.494685
9 14 0 0.237656 -2.974749 0.600744
10 8 0 0.471728 1.391372 0.486347
11 14 0 0.594413 3.021033 0.175613
12 1 0 -2.879197 -0.072816 -3.512263
13 1 0 -3.340892 -1.318595 -1.501967
14 1 0 -3.413402 1.105589 -1.480991
15 1 0 3.731116 0.585511 -2.071448
16 1 0 3.330474 -0.047555 0.204915
17 1 0 3.239173 -1.717155 -1.501575
18 1 0 -2.858272 -0.608726 2.774768
19 1 0 -0.577204 0.082952 3.039020
20 1 0 -2.229336 1.705311 2.448711
21 1 0 1.222696 -3.524579 1.571835
22 1 0 -1.131497 -3.231754 1.110942
23 1 0 0.411414 -3.640725 -0.712457
24 1 0 1.254677 3.613966 1.371080
25 1 0 1.426741 3.296168 -1.020433
26 1 0 -0.745558 3.631105 -0.000624
27 11 0 1.622330 0.062681 1.929759
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2722.7574764
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.527348 -0.263474 -1.538258
2 14 0 -0.303983 -0.048634 -0.429919
3 8 0 0.415747 1.450469 0.086944
4 14 0 0.593137 2.971432 -0.548594
5 14 0 -3.184171 -0.295502 -1.477666
6 8 0 -1.510597 0.105761 0.863996
7 14 0 -1.540558 0.771749 2.349300
8 8 0 0.889034 -0.172017 -1.695404
9 14 0 2.332810 -0.833154 -2.006639
10 8 0 0.495134 -1.306497 0.467660
11 14 0 0.101778 -2.812525 1.040884
12 19 0 2.259633 0.290322 1.584135
13 1 0 -3.648910 -0.502487 -2.873935
14 1 0 -3.694013 -1.416994 -0.647427
15 1 0 -3.756279 0.983300 -0.983114
16 1 0 2.925230 -0.255416 -3.238664
17 1 0 3.313263 -0.523254 -0.889858
18 1 0 2.323033 -2.316991 -2.120268
19 1 0 -2.559100 0.107893 3.201537
20 1 0 -0.213649 0.591983 3.054468
21 1 0 -1.798740 2.237362 2.349098
22 1 0 1.265822 -3.240549 1.870099
23 1 0 -1.106504 -2.800426 1.900785
24 1 0 -0.086933 -3.782210 -0.065126
25 1 0 1.547238 3.676195 0.357285
26 1 0 1.168185 2.955160 -1.915593
27 1 0 -0.693590 3.709264 -0.560474
------
V/g
Li-complexed:
TOTAL ENERGY [HARTREE] =-2130.3597319
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.407091 -0.068653 0.574297
2 14 0 -2.889224 0.634880 0.683888
3 14 0 0.158313 -0.091159 -0.146060
4 8 0 1.826064 -0.260925 -0.919356
5 14 0 3.294803 -0.523244 -0.195591
6 8 0 0.909687 -0.329890 1.330305
7 14 0 0.389729 -0.509544 2.905157
8 8 0 0.022327 1.373542 -1.003416
9 14 0 0.087183 3.021027 -0.844688
10 8 0 -0.317044 -1.221546 -1.375967
11 14 0 -1.577264 -2.317643 -1.455979
12 3 0 0.888304 -0.189750 -2.461069
13 1 0 -1.598904 -3.187047 -0.258023
14 1 0 -2.887567 -1.642367 -1.619560
15 1 0 -1.315998 -3.136267 -2.667929
16 1 0 -3.895854 -0.405752 1.015461
17 1 0 -3.285332 1.285679 -0.596176
18 1 0 -2.903015 1.668712 1.752199
19 1 0 -0.829660 3.484940 0.226241
20 1 0 1.468474 3.466788 -0.527519
21 1 0 -0.323599 3.605709 -2.145838
22 1 0 -0.452174 -1.720371 3.064808
23 1 0 -0.357873 0.684063 3.372049
24 1 0 3.688847 0.574119 0.722921
25 1 0 4.289263 -0.569065 -1.307139
26 1 0 3.361406 -1.820283 0.524284
27 1 0 1.615971 -0.660277 3.726354
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2285.1244708
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.186334 -0.427617 1.716308
2 14 0 -1.437483 -0.061208 2.755510
3 14 0 0.115699 0.044033 0.086403
4 8 0 -1.573828 0.339005 -0.218355
5 14 0 -2.974029 -0.286708 -0.804364
6 8 0 1.875502 -0.201264 0.442704
7 14 0 3.131101 0.863646 0.272122
8 8 0 0.516074 1.570518 -0.490296
9 14 0 -0.355334 2.867818 -1.068431
10 8 0 0.158516 -1.443034 -0.774665
11 14 0 0.404845 -2.038461 -2.299149
12 1 0 -1.005053 -0.561254 4.088760
13 1 0 -1.678553 1.398013 2.833113
14 1 0 -2.693992 -0.763309 2.392275
15 1 0 4.339065 0.137123 0.770194
16 1 0 3.393889 1.245751 -1.138545
17 1 0 2.980770 2.090230 1.097146
18 1 0 -4.120713 0.410897 -0.166980
19 1 0 -3.071557 -0.103036 -2.277896
20 1 0 -3.096796 -1.745104 -0.519310
21 1 0 0.644236 3.912562 -1.405605
22 1 0 -1.110469 2.521677 -2.298708
23 1 0 -1.285876 3.408568 -0.047550
24 1 0 0.594110 -3.507961 -2.160033
25 1 0 -0.758971 -1.777639 -3.180820
26 1 0 1.623523 -1.454896 -2.916768
27 11 0 1.321797 -2.123650 1.303261
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2722.7710321
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.754909 -0.292543 0.132316
2 14 0 2.713369 -1.362132 0.926998
3 14 0 0.074807 0.158521 -0.049190
4 8 0 -0.425107 -0.772767 1.302019
5 14 0 -0.893555 -0.636705 2.876466
6 8 0 -0.113851 -0.836202 -1.436646
7 14 0 0.973498 -1.321332 -2.598829
8 8 0 -1.640989 0.674388 -0.252292
9 14 0 -2.239454 2.187873 -0.541244
10 8 0 0.502181 1.787493 -0.079713
11 14 0 1.954109 2.597596 0.022083
12 19 0 -2.427170 -1.702342 -0.480936
13 1 0 1.719549 -0.175686 -3.170337
14 1 0 1.925865 -2.345546 -2.101758
15 1 0 0.152050 -1.952076 -3.670113
16 1 0 4.057995 -1.361018 0.294083
17 1 0 2.177636 -2.753798 0.872966
18 1 0 2.871787 -0.999797 2.362831
19 1 0 0.200744 -1.018970 3.801286
20 1 0 -1.364074 0.732237 3.206643
21 1 0 -2.030001 -1.586598 3.076319
22 1 0 2.859919 2.271608 -1.106680
23 1 0 2.646896 2.338913 1.309689
24 1 0 -2.076882 3.125629 0.598848
25 1 0 -3.710230 1.993429 -0.746369
26 1 0 -1.707580 2.816761 -1.778463
27 1 0 1.616569 4.042964 -0.044631
------
V/h
Li-complexed:
TOTAL ENERGY [HARTREE] =-3960.6825402
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.678178 -1.998515 -1.283322
2 14 0 1.668776 -3.182434 -0.645200
3 8 0 3.233693 -2.718046 -0.638178
4 14 0 4.712369 -2.287338 -0.028126
5 14 0 0.177176 -0.442375 -0.669539
6 8 0 1.011379 0.985085 -0.913031
7 14 0 2.280066 1.813699 -0.250923
8 8 0 1.822350 2.663646 1.074757
9 14 0 1.893688 3.333271 2.580402
10 8 0 -1.414597 -0.514369 -0.120486
11 14 0 -2.798800 -0.939701 -0.899801
12 8 0 -3.871957 -1.554182 0.169005
13 14 0 -4.578440 -2.573104 1.261313
14 8 0 0.881412 -0.742390 0.869955
15 14 0 0.393972 -0.932810 2.424612
16 8 0 -0.421019 0.382605 3.000486
17 14 0 -1.838712 1.218152 3.154957
18 8 0 -0.489042 -0.228528 -2.424715
19 14 0 -0.420937 1.088157 -3.425300
20 8 0 -1.249017 2.378442 -2.839517
21 14 0 -1.444101 3.734548 -1.915188
22 3 0 -0.494566 -2.004597 -2.728569
23 1 0 1.523013 -4.298290 -1.614181
24 1 0 1.234213 -3.605589 0.699907
25 1 0 -1.109448 0.657954 -4.670973
26 1 0 0.971663 1.481250 -3.733796
27 1 0 1.611046 -1.087844 3.249856
28 1 0 -0.488122 -2.120693 2.561438
29 1 0 2.715769 2.775095 -1.286282
30 1 0 3.376745 0.887639 0.111438
31 1 0 -3.443308 0.180078 -1.604095
32 1 0 -2.481486 -2.054015 -1.868229
33 1 0 -1.989406 3.365765 -0.587290
34 1 0 -0.147013 4.436699 -1.744968
35 1 0 -2.398633 4.633275 -2.609550
36 1 0 -3.954044 -2.408008 2.594037
37 1 0 -6.023313 -2.252682 1.336196
38 1 0 -4.408137 -3.978000 0.806710
39 1 0 5.626791 -3.450534 -0.143851
40 1 0 5.245357 -1.159126 -0.825409
41 1 0 4.588286 -1.895663 1.396147
42 1 0 0.520096 3.635506 3.043801
43 1 0 2.556414 2.404187 3.528893
44 1 0 2.673437 4.596524 2.518108
45 1 0 -1.999167 2.182876 2.041367
46 1 0 -2.993047 0.282218 3.163433
47 1 0 -1.805843 1.954291 4.442451
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-4115.4442723
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.838454 -2.214596 0.508694
2 14 0 -1.884736 -3.047923 -0.475007
3 8 0 -3.427053 -2.528256 -0.325510
4 14 0 -4.872790 -1.859650 -0.776802
5 14 0 -0.217024 -0.596027 0.444871
6 8 0 -1.029041 0.718808 1.105073
7 14 0 -2.251059 1.748848 0.689692
8 8 0 -1.720698 2.969816 -0.270843
9 14 0 -1.716674 4.071768 -1.496606
10 8 0 1.378670 -0.556462 -0.122787
11 14 0 2.801371 -1.061099 0.518217
12 8 0 3.915325 -1.225759 -0.670675
13 14 0 4.704295 -1.849454 -1.979829
14 8 0 -0.888747 -0.336393 -1.130329
15 14 0 -0.359357 -0.070968 -2.656210
16 8 0 0.492450 1.338396 -2.804495
17 14 0 1.929509 2.146258 -2.716739
18 8 0 0.439967 -0.926337 2.143079
19 14 0 0.318072 -0.020620 3.516069
20 8 0 1.154710 1.391876 3.454395
21 14 0 1.383197 2.960645 2.987415
22 11 0 0.525568 -3.100699 2.040091
23 1 0 -1.820435 -4.431710 0.073448
24 1 0 -1.466946 -3.052194 -1.891245
25 1 0 0.970932 -0.854064 4.566459
26 1 0 -1.084027 0.243841 3.909668
27 1 0 -1.553472 0.057439 -3.520266
28 1 0 0.507490 -1.183087 -3.126726
29 1 0 -2.724647 2.343843 1.958730
30 1 0 -3.347123 1.027097 0.004861
31 1 0 3.354596 -0.149555 1.533092
32 1 0 2.624113 -2.441073 1.102892
33 1 0 1.945635 3.008145 1.616577
34 1 0 0.100205 3.706660 3.025936
35 1 0 2.339628 3.585429 3.934232
36 1 0 4.014405 -1.464904 -3.232719
37 1 0 6.092181 -1.329816 -1.986915
38 1 0 4.736864 -3.332837 -1.874051
39 1 0 -5.829873 -2.956718 -1.068566
40 1 0 -5.391042 -1.042518 0.344311
41 1 0 -4.702710 -1.020812 -1.987087
42 1 0 -0.319307 4.455422 -1.802422
43 1 0 -2.363977 3.507707 -2.707068
44 1 0 -2.466649 5.281996 -1.070218
45 1 0 2.166367 2.650462 -1.342544
46 1 0 3.051964 1.253302 -3.107390
47 1 0 1.880279 3.292010 -3.657817
------
K-complexed:
TOTAL ENERGY [HARTREE] = -4553.08961742
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.134225 -2.004135 -0.422056
2 14 0 -2.229176 -2.260877 -1.634007
3 8 0 -3.723149 -1.702358 -1.268851
4 14 0 -5.063050 -0.736280 -1.371040
5 14 0 -0.297720 -0.601323 0.140841
6 8 0 -0.970630 0.445173 1.279280
7 14 0 -2.056683 1.686796 1.307089
8 8 0 -1.367944 3.116782 0.886159
9 14 0 -1.199967 4.604170 0.198759
10 8 0 1.304820 -0.509375 -0.398749
11 14 0 2.695566 -1.270887 0.022117
12 8 0 3.837428 -0.988505 -1.119989
13 14 0 4.673563 -0.953224 -2.539697
14 8 0 -0.889459 0.346648 -1.192177
15 14 0 -0.292620 1.123173 -2.500745
16 8 0 0.716806 2.374716 -2.108837
17 14 0 2.231783 2.924605 -1.759472
18 8 0 0.262475 -1.637108 1.548576
19 14 0 0.150405 -1.368888 3.167119
20 8 0 1.129062 -0.175258 3.730000
21 14 0 1.571540 1.408611 3.898212
22 19 0 0.084142 -4.004056 0.688415
23 1 0 -2.318061 -3.750524 -1.684007
24 1 0 -1.789939 -1.750018 -2.948217
25 1 0 0.644899 -2.640946 3.778181
26 1 0 -1.237047 -1.134210 3.627924
27 1 0 -1.439879 1.716410 -3.223807
28 1 0 0.457996 0.196552 -3.388452
29 1 0 -2.503880 1.799940 2.713514
30 1 0 -3.205826 1.416471 0.413407
31 1 0 3.239534 -0.825582 1.317281
32 1 0 2.483048 -2.757260 0.031250
33 1 0 2.197891 1.902463 2.648673
34 1 0 0.391461 2.246189 4.229094
35 1 0 2.554002 1.490653 5.007264
36 1 0 3.766982 -0.655939 -3.675057
37 1 0 5.730985 0.081210 -2.454815
38 1 0 5.305549 -2.280650 -2.762936
39 1 0 -6.147837 -1.505189 -2.032276
40 1 0 -5.492360 -0.364692 -0.003008
41 1 0 -4.769967 0.481157 -2.164352
42 1 0 0.240991 4.919616 0.062699
43 1 0 -1.854231 4.642804 -1.132704
44 1 0 -1.834417 5.624697 1.074026
45 1 0 2.509482 2.823567 -0.306307
46 1 0 3.253550 2.140861 -2.503655
47 1 0 2.325945 4.344602 -2.178927
------
uncoordinated:
TOTAL ENERGY [HARTREE] =-3953.1702401
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.408924 0.204775 -1.935893
2 14 0 2.193005 -0.938916 -2.790621
3 8 0 3.711706 -1.299867 -2.226567
4 14 0 4.678912 -1.915366 -1.050043
5 14 0 0.379723 0.281362 -0.589996
6 8 0 1.050687 0.976566 0.816501
7 14 0 1.979634 0.332680 2.007021
8 8 0 1.160029 -0.611436 3.098241
9 14 0 -0.109200 -0.726172 4.134536
10 8 0 -1.239751 -0.231770 -0.739980
11 14 0 -2.418540 0.760343 -1.341833
12 8 0 -3.773047 -0.235281 -1.397723
13 14 0 -5.359059 -0.432761 -1.702307
14 8 0 0.847081 -1.339825 -0.036471
15 14 0 0.059341 -2.747526 0.160691
16 8 0 -1.149445 -2.731021 1.314487
17 14 0 -2.794488 -2.656340 1.376120
18 8 0 -0.196928 1.899171 -1.098396
19 14 0 0.497257 3.361866 -1.223100
20 8 0 0.206368 4.352749 0.090396
21 14 0 0.213032 4.343224 1.735819
22 1 0 2.426155 -0.391511 -4.153304
23 1 0 1.428866 -2.209426 -2.896904
24 1 0 -0.105596 4.099255 -2.367865
25 1 0 1.973175 3.285411 -1.403506
26 1 0 1.047144 -3.745561 0.655306
27 1 0 -0.555615 -3.261578 -1.097023
28 1 0 2.507498 1.495427 2.776147
29 1 0 3.120934 -0.471319 1.518896
30 1 0 -2.825324 1.879062 -0.456777
31 1 0 -2.215009 1.180137 -2.750207
32 1 0 -0.752959 3.376652 2.321741
33 1 0 1.565406 4.071851 2.296146
34 1 0 -0.185153 5.708563 2.193194
35 1 0 -5.785252 -1.814659 -1.345450
36 1 0 -6.213216 0.514021 -0.921683
37 1 0 -5.691070 -0.222931 -3.145103
38 1 0 5.875526 -2.524628 -1.704402
39 1 0 5.170041 -0.851281 -0.135341
40 1 0 4.013240 -2.976707 -0.249455
41 1 0 -1.397001 -0.293838 3.534558
42 1 0 -0.234405 -2.129746 4.608250
43 1 0 0.128027 0.127447 5.340305
44 1 0 -3.300114 -1.289440 1.657904
45 1 0 -3.421577 -3.165541 0.125429
46 1 0 -3.253341 -3.535649 2.494365
------
V/i
Li-complexed:
TOTAL ENERGY [HARTREE] =-6606.7043814
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.939150 -1.383380 1.219414
2 14 0 1.247304 -2.422419 0.000645
3 8 0 2.843327 -2.771888 0.001244
4 14 0 4.054179 -1.639771 0.001036
5 8 0 3.841991 -0.722829 -1.349969
6 14 0 3.127090 0.220231 -2.493506
7 8 0 2.365678 1.407128 -1.605440
8 14 0 1.801718 2.988741 -1.556441
9 8 0 0.204152 2.992548 -1.911137
10 14 0 -0.896121 1.837395 -1.394715
11 8 0 -2.482867 1.666368 -1.877889
12 14 0 -3.499399 0.395313 -1.621033
13 8 0 -2.919241 -0.979036 -2.306888
14 14 0 -2.074225 -2.312212 -2.714869
15 8 0 -1.883749 -3.218175 -1.356767
16 14 0 -1.335048 -3.939068 0.000509
17 8 0 -1.884420 -3.216049 1.356355
18 14 0 -2.075352 -2.310832 2.714870
19 8 0 -0.580467 -1.873975 3.302213
20 14 0 0.446045 -0.765098 2.673785
21 8 0 1.935349 -0.536903 3.370418
22 14 0 3.126154 0.221184 2.494314
23 8 0 3.841741 -0.721793 1.351172
24 8 0 -0.306463 0.618805 2.441340
25 14 0 -0.896719 1.837921 1.393811
26 8 0 -2.483569 1.667249 1.876806
27 14 0 -3.500202 0.396143 1.620450
28 8 0 -3.603412 0.149672 -0.000197
29 8 0 -1.491621 2.972310 -0.000850
30 14 0 -2.678243 4.164421 -0.001306
31 8 0 -0.354924 1.024025 -0.000236
32 8 0 0.203309 2.993352 1.910059
33 14 0 1.800933 2.989356 1.555808
34 8 0 2.365026 1.407836 1.605477
35 8 0 0.939918 -1.383994 -1.218896
36 14 0 0.446859 -0.766186 -2.673524
37 8 0 -0.305869 0.617733 -2.441630
38 8 0 0.313324 -3.739722 0.000769
39 8 0 1.936231 -0.537969 -3.369887
40 8 0 -0.579306 -1.875501 -3.301761
41 8 0 2.057621 3.452789 -0.000164
42 8 0 -2.920914 -0.977998 2.307006
43 3 0 1.287324 0.272769 -0.000005
44 1 0 4.135180 0.766720 -3.404910
45 1 0 2.554949 3.838026 -2.483244
46 1 0 2.553964 3.838617 2.482792
47 1 0 4.133882 0.768114 3.405850
48 1 0 5.365120 -2.285530 0.001444
49 1 0 -2.763161 -3.088012 -3.747440
50 1 0 -4.811545 0.706995 -2.194942
51 1 0 -4.812346 0.708439 2.194031
52 1 0 -2.764236 -3.087179 3.747075
53 1 0 -1.652991 -5.367269 0.001567
54 1 0 -2.498034 4.998232 1.211212
55 1 0 -2.497800 4.997503 -1.214293
56 1 0 -4.054507 3.610559 -0.001276
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-6761.4595749
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.520232 -1.674367 -1.261207
2 14 0 -0.653323 -2.676943 0.003567
3 8 0 0.502795 -3.813346 0.008218
4 14 0 2.153042 -3.617266 0.004929
5 8 0 2.535547 -2.775648 1.352107
6 14 0 2.581632 -1.831511 2.696414
7 8 0 1.054404 -1.682422 3.336132
8 14 0 -0.219189 -0.891409 2.679666
9 8 0 0.112554 0.644680 2.414332
10 14 0 0.502406 1.955892 1.385458
11 8 0 -0.790002 2.893028 1.918386
12 14 0 -2.369819 2.600471 1.633631
13 8 0 -2.606036 2.532863 -0.004524
14 14 0 -2.368379 2.596741 -1.642653
15 8 0 -0.788473 2.888555 -1.928019
16 14 0 0.503069 1.951738 -1.392205
17 8 0 2.079895 2.105685 -1.901786
18 14 0 3.372834 1.125760 -1.620740
19 8 0 3.561832 0.973927 0.001547
20 14 0 3.372554 1.134578 1.622965
21 8 0 2.077806 2.113987 1.897755
22 14 0 -0.216953 -0.899133 -2.677915
23 8 0 1.055819 -1.690846 -3.335112
24 14 0 2.581808 -1.842288 -2.692907
25 8 0 3.121922 -0.368433 -2.251352
26 8 0 -1.699358 -1.007969 -3.419572
27 14 0 -3.076475 -0.453397 -2.694885
28 8 0 -2.794603 1.066320 -2.123387
29 8 0 0.112434 0.638545 -2.418300
30 8 0 -3.429404 -1.311474 -1.316314
31 14 0 -3.529298 -2.300515 0.002786
32 8 0 -2.190941 -3.266992 0.001807
33 8 0 -3.431579 -1.312329 1.322735
34 14 0 -3.077998 -0.446589 2.696215
35 8 0 -1.700399 -0.995961 3.424471
36 8 0 -2.797995 1.071909 2.119579
37 8 0 -0.528448 -1.670839 1.266523
38 8 0 2.533883 -2.792683 -1.353090
39 8 0 3.123620 -0.356080 2.263125
40 8 0 0.192890 1.035375 -0.002124
41 8 0 0.846405 3.201375 -0.005058
42 14 0 1.696365 4.649566 -0.006850
43 11 0 -1.780555 0.146476 -0.000175
44 1 0 -4.204164 -0.487956 3.629653
45 1 0 -3.234518 3.600744 2.262605
46 1 0 -3.233232 3.594875 -2.274810
47 1 0 -4.202691 -0.498022 -3.628086
48 1 0 -4.762872 -3.086150 0.001970
49 1 0 3.445095 -2.441127 3.709725
50 1 0 4.563888 1.732696 2.232299
51 1 0 4.565004 1.718674 -2.233576
52 1 0 3.447540 -2.447664 -3.706791
53 1 0 2.791735 -4.934307 0.012034
54 1 0 1.320285 5.413695 -1.220896
55 1 0 1.316472 5.419323 1.202424
56 1 0 3.167021 4.449367 -0.004252
------
K-complexed:
TOTAL ENERGY [HARTREE] =-7199.0561439
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.260661 -1.826462 1.285157
2 14 0 0.411966 -2.807307 0.000918
3 8 0 1.871831 -3.519179 0.000611
4 14 0 3.325292 -2.698931 -0.000132
5 8 0 3.370875 -1.781036 -1.352242
6 14 0 3.119592 -0.818121 -2.660678
7 8 0 3.118331 0.735388 -2.165332
8 14 0 2.856728 2.265931 -1.625320
9 8 0 1.315523 2.732678 -1.992171
10 14 0 -0.061970 2.042236 -1.389903
11 8 0 -1.653939 2.402824 -1.837406
12 14 0 -3.097394 1.657062 -1.640261
13 8 0 -3.050013 0.077994 -2.179687
14 14 0 -2.725035 -1.458879 -2.710605
15 8 0 -2.784613 -2.413409 -1.338642
16 14 0 -2.511732 -3.357073 0.001577
17 8 0 -2.783247 -2.412494 1.341340
18 14 0 -2.723489 -1.457268 2.712840
19 8 0 -1.204267 -1.504447 3.364343
20 14 0 0.189369 -0.931810 2.665285
21 8 0 1.650751 -1.169940 3.363983
22 14 0 3.120482 -0.815962 2.659411
23 8 0 3.369516 -1.777867 1.349850
24 8 0 -0.062059 0.616841 2.355074
25 14 0 -0.059027 2.043218 1.389497
26 8 0 -1.650677 2.405375 1.836350
27 14 0 -3.094439 1.660150 1.639621
28 8 0 -3.361255 1.533784 -0.000976
29 8 0 -0.241210 3.350035 -0.000944
30 14 0 -0.944885 4.872819 -0.001641
31 8 0 0.214946 1.138295 0.000109
32 8 0 1.318665 2.733974 1.990865
33 14 0 2.859612 2.265927 1.624635
34 8 0 3.119977 0.735499 2.165177
35 8 0 0.261828 -1.827016 -1.283908
36 14 0 0.190806 -0.932977 -2.664418
37 8 0 -0.060852 0.615719 -2.354666
38 8 0 -0.914552 -3.783192 0.000499
39 8 0 1.651876 -1.172487 -3.363207
40 8 0 -1.203386 -1.505050 -3.362916
41 8 0 3.083264 2.301331 -0.001182
42 8 0 -3.048473 0.079174 2.180852
43 19 0 -1.601635 -0.448304 -0.001031
44 1 0 4.161651 -1.061289 -3.660772
45 1 0 3.792765 3.182051 -2.283711
46 1 0 3.792833 3.186300 2.281086
47 1 0 4.159924 -1.058550 3.662360
48 1 0 4.411290 -3.680519 0.001476
49 1 0 -3.714384 -1.915115 -3.684428
50 1 0 -4.181285 2.376961 -2.305859
51 1 0 -4.175975 2.381415 2.307575
52 1 0 -3.712631 -1.913379 3.686945
53 1 0 -3.368381 -4.539866 0.001355
54 1 0 -0.501744 5.601390 1.211761
55 1 0 -0.501037 5.600742 -1.215178
56 1 0 -2.430202 4.820780 -0.002052
------
Uncoordinated:
TOTAL ENERGY [HARTREE] =-6599.2297177
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.000894 2.229538 0.018720
2 14 0 1.623076 1.796131 -1.493516
3 8 0 0.922953 3.115332 -2.165087
4 14 0 -0.475082 3.824608 -1.625586
5 8 0 -1.715281 3.016465 -2.309208
6 14 0 -2.467330 1.594386 -2.677361
7 8 0 -3.247208 1.113514 -1.337348
8 14 0 -3.809813 0.308715 -0.008985
9 8 0 -3.346361 -1.225853 -0.019551
10 14 0 -1.901357 -2.277451 -0.016274
11 8 0 -0.626269 -3.438754 -0.026662
12 14 0 0.918156 -3.813431 -0.019227
13 8 0 1.677999 -3.179877 -1.345901
14 14 0 2.010112 -2.301671 -2.668654
15 8 0 3.291061 -1.331513 -2.295434
16 14 0 3.934839 0.013505 -1.638097
17 8 0 3.918041 -0.056850 0.007714
18 14 0 3.920553 -0.013367 1.654281
19 8 0 3.001472 1.254481 2.198965
20 14 0 1.603946 1.766440 1.517410
21 8 0 0.899333 3.074125 2.206183
22 14 0 -0.488941 3.800320 1.664099
23 8 0 -0.545179 3.752401 0.018641
24 8 0 0.542471 0.539173 1.428219
25 14 0 -0.395445 -0.537587 2.257457
26 8 0 0.696698 -1.421810 3.117522
27 14 0 1.994173 -2.337416 2.656678
28 8 0 1.657453 -3.216367 1.335702
29 8 0 -1.285187 -1.484677 1.339514
30 8 0 -1.380764 0.428582 3.162123
31 14 0 -2.485947 1.561046 2.684164
32 8 0 -1.738976 2.988255 2.325714
33 8 0 -3.007920 -3.548466 -0.025097
34 14 0 -4.656800 -3.408832 -0.029291
35 8 0 -1.268038 -1.449461 -1.343551
36 14 0 -0.383003 -0.503275 -2.265684
37 8 0 0.704933 -1.386859 -3.132170
38 8 0 0.564219 0.566490 -1.439602
39 8 0 3.028602 1.297103 -2.168632
40 8 0 -1.374668 0.469151 -3.156667
41 8 0 -3.266938 1.088701 1.341940
42 8 0 3.278338 -1.370974 2.287419
43 1 0 -3.393097 1.842313 -3.790377
44 1 0 -5.280088 0.418222 -0.018499
45 1 0 -3.413093 1.801776 3.797539
46 1 0 -0.502233 5.197041 2.117254
47 1 0 -0.493246 5.227584 -2.058741
48 1 0 2.396413 -3.151705 -3.802560
49 1 0 1.166736 -5.265727 -0.037562
50 1 0 2.376129 -3.190044 3.790028
51 1 0 5.297256 0.162455 2.134050
52 1 0 5.316084 0.189562 -2.104510
53 1 0 -5.272015 -2.802005 1.184705
54 1 0 -5.264366 -2.793604 -1.242874
55 1 0 -5.163839 -4.820351 -0.035997
Supproting information for TABLE4
VI/a
Li-complexed:
TOTAL ENERGY [HARTREE] =-2718.902012
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.133725 2.091295 1.649156
2 14 0 -2.044496 2.790390 0.541991
3 8 0 -1.854685 2.027326 -0.973740
4 14 0 -1.497770 0.666201 -1.755843
5 8 0 -0.014559 0.057947 -1.258751
6 14 0 0.933928 -0.394459 -0.042155
7 8 0 2.075099 -1.451765 -0.542105
8 14 0 3.720846 -1.334562 -0.778405
9 8 0 4.129298 0.197758 -0.277499
10 14 0 3.304751 1.464968 0.393389
11 8 0 1.738938 0.901591 0.652882
12 8 0 -2.595052 -0.530153 -1.474828
13 14 0 -3.360577 -1.582049 -0.475475
14 8 0 -2.307566 -2.091501 0.699850
15 14 0 -1.086538 -2.012205 1.777230
16 8 0 0.081997 -0.923583 1.260324
17 3 0 0.247864 1.179278 2.028077
18 1 0 -1.694047 4.209359 0.255025
19 1 0 -3.506873 2.698998 0.816875
20 1 0 -1.400025 0.881072 -3.199926
21 1 0 -4.509904 -0.925396 0.178999
22 1 0 -3.762693 -2.768233 -1.255011
23 1 0 -1.549851 -1.499666 3.080557
24 1 0 -0.452213 -3.340652 1.884266
25 1 0 4.405332 -2.335627 0.061241
26 1 0 3.869004 1.817768 1.710524
27 1 0 3.283153 2.605769 -0.539030
28 1 0 4.034538 -1.488523 -2.210303
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.657207
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.548989 2.192831 1.387152
2 14 0 -2.328419 2.749486 0.118367
3 8 0 -1.959139 1.849153 -1.292301
4 14 0 -1.489274 0.433240 -1.887391
5 8 0 -2.518466 -0.798220 -1.502712
6 14 0 -3.279808 -1.752552 -0.409670
7 8 0 -2.197518 -2.226592 0.758030
8 14 0 -0.947011 -2.089110 1.791050
9 8 0 0.146164 -0.933986 1.261804
10 14 0 0.973609 -0.400285 -0.056190
11 8 0 1.777547 0.934954 0.551442
12 14 0 3.314371 1.513836 0.195551
13 8 0 4.154728 0.235230 -0.431907
14 14 0 3.754836 -1.326688 -0.844288
15 8 0 2.126943 -1.464570 -0.527125
16 8 0 0.007612 -0.018585 -1.280714
17 11 0 0.123201 1.364297 2.251988
18 1 0 -1.970757 4.141908 -0.284596
19 1 0 -3.815913 2.653803 0.211622
20 1 0 -1.349005 0.476944 -3.343972
21 1 0 -4.380359 -1.020052 0.247715
22 1 0 -3.746993 -2.973832 -1.092867
23 1 0 -1.396605 -1.602414 3.112634
24 1 0 -0.245322 -3.384314 1.883466
25 1 0 4.500265 -2.272995 0.007585
26 1 0 3.918356 1.959064 1.468166
27 1 0 3.231690 2.602385 -0.794880
28 1 0 4.012112 -1.540451 -2.280101
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2989547
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.646792 2.311371 0.706295
2 14 0 -2.376382 2.607393 -0.676793
3 8 0 -2.007461 1.419663 -1.851470
4 14 0 -1.479360 -0.086143 -2.046493
5 8 0 0.010253 -0.317332 -1.325337
6 14 0 0.984325 -0.466125 -0.055654
7 8 0 2.127821 -1.611363 -0.346861
8 14 0 3.742419 -1.552111 -0.730670
9 8 0 4.171119 0.053267 -0.621536
10 14 0 3.343275 1.427096 -0.216570
11 8 0 1.815928 0.941525 0.265103
12 8 0 -2.488876 -1.209383 -1.378437
13 14 0 -3.265228 -1.896549 -0.111593
14 8 0 -2.196526 -2.126392 1.138905
15 14 0 -0.919204 -1.795091 2.092936
16 8 0 0.174934 -0.795384 1.332090
17 19 0 0.054363 1.978070 2.274039
18 1 0 -1.959356 3.875276 -1.350163
19 1 0 -3.869677 2.586874 -0.616329
20 1 0 -1.313905 -0.411506 -3.464807
21 1 0 -4.359342 -1.028532 0.368763
22 1 0 -3.749081 -3.229432 -0.520439
23 1 0 -1.346921 -1.040380 3.294243
24 1 0 -0.240486 -3.055034 2.455383
25 1 0 4.511242 -2.337414 0.254902
26 1 0 3.979998 2.090639 0.941757
27 1 0 3.254187 2.326513 -1.382052
28 1 0 3.959396 -2.026669 -2.110293
------
VI/b
Li-complexed:
TOTAL ENERGY [HARTREE] =-2718.8828605
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.342622 1.519042 1.197631
2 14 0 -1.330831 2.747672 0.789119
3 8 0 -2.136465 2.309829 -0.613828
4 14 0 -1.828529 0.997778 -1.548990
5 8 0 -0.303072 0.467062 -1.193925
6 14 0 0.678631 0.037333 0.049581
7 8 0 1.565913 -1.108755 -0.821638
8 14 0 3.108810 -1.467047 -1.231438
9 8 0 4.062095 -0.274869 -0.543216
10 14 0 3.623275 0.997959 0.406858
11 8 0 1.996019 0.846376 0.767092
12 8 0 -2.887957 -0.217945 -1.231487
13 14 0 -3.452980 -1.457498 -0.312646
14 8 0 -2.297808 -1.962874 0.752934
15 14 0 -0.867435 -2.241590 1.500518
16 8 0 0.143981 -0.931959 1.328939
17 3 0 0.718605 0.760155 2.392831
18 1 0 -0.599099 4.010073 0.503916
19 1 0 -2.344164 2.996521 1.846718
20 1 0 -1.915947 1.333896 -2.970731
21 1 0 -4.619365 -0.998668 0.469007
22 1 0 -3.793709 -2.584162 -1.205049
23 1 0 -1.094729 -2.383274 2.955114
24 1 0 -0.240423 -3.447823 0.922638
25 1 0 3.513109 -2.777179 -0.674110
26 1 0 4.349071 0.963312 1.696734
27 1 0 3.857447 2.269554 -0.307647
28 1 0 3.298148 -1.434478 -2.697129
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.6440743
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 0.682257 -0.125961 -0.010551
2 8 0 -0.489567 1.540192 1.085464
3 14 0 -1.345732 2.773963 0.490305
4 8 0 -2.015056 2.288192 -0.979628
5 14 0 -1.726112 0.875567 -1.748369
6 8 0 -0.242527 0.301372 -1.286514
7 8 0 -2.852884 -0.262936 -1.364111
8 14 0 -3.546377 -1.310724 -0.309204
9 8 0 -2.402044 -1.991987 0.669485
10 14 0 -1.021183 -2.235436 1.510484
11 8 0 0.056390 -0.993225 1.277124
12 8 0 1.585360 -1.337509 -0.765973
13 14 0 3.118476 -1.586953 -1.283714
14 8 0 4.012272 -0.280214 -0.736848
15 14 0 3.537702 1.025117 0.151188
16 8 0 1.950902 0.790393 0.619253
17 1 0 -0.535119 3.991428 0.198501
18 1 0 -2.476513 3.168523 1.376910
19 1 0 -1.735803 1.056581 -3.201261
20 1 0 -4.516497 -0.594903 0.547154
21 1 0 -4.186810 -2.394937 -1.079370
22 1 0 -1.313339 -2.226154 2.963733
23 1 0 -0.421857 -3.518080 1.090499
24 1 0 3.675125 -2.822738 -0.689858
25 1 0 4.334524 1.124960 1.396635
26 1 0 3.651337 2.257458 -0.654898
27 11 0 0.701577 0.848387 2.678490
28 1 0 3.198406 -1.626642 -2.759415
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2879755
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.495809 1.740240 0.509884
2 14 0 -1.314962 2.749024 -0.443889
3 8 0 -2.019586 1.862802 -1.697260
4 14 0 -1.760885 0.282518 -2.016875
5 8 0 -2.901646 -0.672724 -1.307022
6 14 0 -3.625009 -1.315194 0.016856
7 8 0 -2.499696 -1.726469 1.155888
8 14 0 -1.082177 -1.783564 1.969624
9 8 0 0.016933 -0.700459 1.370081
10 14 0 0.663403 -0.235697 -0.092964
11 8 0 1.944479 0.811717 0.183956
12 14 0 3.514781 0.880605 -0.368817
13 8 0 3.963993 -0.631661 -0.851259
14 14 0 3.050428 -2.031427 -0.960605
15 8 0 1.537774 -1.631024 -0.480031
16 8 0 -0.281133 -0.160139 -1.422596
17 19 0 0.756827 1.670809 2.567589
18 1 0 -0.471129 3.791234 -1.101056
19 1 0 -2.428036 3.444992 0.266029
20 1 0 -1.789953 0.025567 -3.458432
21 1 0 -4.546854 -0.328709 0.620515
22 1 0 -4.329665 -2.547813 -0.388205
23 1 0 -1.308049 -1.364892 3.375519
24 1 0 -0.543636 -3.157537 1.903711
25 1 0 3.632921 -3.046713 -0.054557
26 1 0 4.348077 1.326941 0.774184
27 1 0 3.620319 1.826016 -1.498934
28 1 0 3.075695 -2.500436 -2.362707
------
VI/c
Li-complexed:
TOTAL ENERGY [HARTREE] =-2718.8834012
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.189126 1.594083 1.047712
2 14 0 -1.284789 2.778797 0.741152
3 8 0 -2.260704 2.267570 -0.508024
4 14 0 -1.985742 0.963825 -1.481086
5 8 0 -3.010613 -0.261940 -1.101870
6 14 0 -3.387148 -1.618903 -0.251858
7 8 0 -2.223420 -1.941479 0.873356
8 14 0 -0.732356 -2.177816 1.519803
9 8 0 0.195934 -0.813689 1.339716
10 14 0 0.638708 0.190435 0.025520
11 8 0 1.485232 -0.961816 -0.899751
12 14 0 2.983238 -1.533369 -1.206670
13 8 0 4.055533 -0.428763 -0.545533
14 14 0 3.694212 0.935935 0.305242
15 8 0 2.071728 0.907307 0.696282
16 8 0 -0.436531 0.479643 -1.209708
17 3 0 0.893271 0.866589 2.321660
18 1 0 -0.627678 4.045321 0.333759
19 1 0 -2.116047 3.008509 1.948309
20 1 0 -2.178102 1.319673 -2.888070
21 1 0 -4.657528 -1.396116 0.466185
22 1 0 -3.474466 -2.758121 -1.190210
23 1 0 -0.873652 -2.385073 2.977294
24 1 0 -0.090714 -3.334961 0.861147
25 1 0 3.205232 -2.845795 -0.556101
26 1 0 4.441463 0.961212 1.584279
27 1 0 3.990802 2.135531 -0.506809
28 1 0 3.230880 -1.621908 -2.661658
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.6482413
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.115510 1.733350 0.751038
2 14 0 0.584426 0.165618 0.017740
3 8 0 -0.440593 0.317405 -1.298827
4 14 0 -1.972905 0.795907 -1.643825
5 8 0 -3.037117 -0.337408 -1.111010
6 14 0 -3.395293 -1.658950 -0.199087
7 8 0 -2.285090 -1.864881 1.002756
8 14 0 -0.828128 -1.970402 1.756486
9 8 0 0.073213 -0.613385 1.458657
10 14 0 -1.180350 2.884326 0.272571
11 8 0 -2.217636 2.224828 -0.851104
12 8 0 2.113629 0.867194 0.408387
13 14 0 3.678769 0.729054 -0.137166
14 8 0 3.863907 -0.713978 -0.909728
15 14 0 2.677655 -1.850209 -1.255659
16 8 0 1.285655 -1.259158 -0.657372
17 11 0 1.079148 1.225422 2.518014
18 1 0 -0.494378 4.047941 -0.344411
19 1 0 -1.966218 3.343202 1.447035
20 1 0 -2.155437 0.971484 -3.086825
21 1 0 -4.712133 -1.446939 0.434230
22 1 0 -3.389244 -2.857666 -1.065550
23 1 0 -1.059024 -1.982097 3.220436
24 1 0 -0.136300 -3.199870 1.317816
25 1 0 3.044097 -3.124086 -0.592872
26 1 0 4.553710 0.791427 1.061337
27 1 0 3.992329 1.840732 -1.061736
28 1 0 2.629846 -2.030319 -2.724821
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2943739
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.002412 1.835408 0.096223
2 14 0 -1.043754 2.831639 -0.673354
3 8 0 -2.180878 1.923499 -1.483880
4 14 0 -2.027311 0.313929 -1.831932
5 8 0 -3.121274 -0.555692 -0.965824
6 14 0 -3.472691 -1.588951 0.266049
7 8 0 -2.367101 -1.463004 1.481124
8 14 0 -0.911486 -1.333397 2.236537
9 8 0 0.007901 -0.159355 1.522375
10 14 0 0.533791 0.078512 -0.091563
11 8 0 1.058014 -1.576003 -0.232539
12 14 0 2.272027 -2.441972 -0.879941
13 8 0 3.572718 -1.390010 -1.039892
14 14 0 3.610659 0.217019 -0.679537
15 8 0 2.137493 0.693171 -0.081982
16 8 0 -0.505749 -0.118468 -1.398820
17 19 0 1.396318 2.036127 2.201649
18 1 0 -0.351290 3.706350 -1.654585
19 1 0 -1.735080 3.684431 0.330623
20 1 0 -2.259076 0.073452 -3.259101
21 1 0 -4.793319 -1.220278 0.814934
22 1 0 -3.462186 -2.976328 -0.247972
23 1 0 -1.150715 -0.855955 3.621421
24 1 0 -0.245228 -2.651616 2.250702
25 1 0 2.671418 -3.545628 0.024941
26 1 0 4.612203 0.487112 0.385996
27 1 0 3.942232 0.995427 -1.893870
28 1 0 1.955440 -2.974666 -2.226331
------
VI/d
Li-complexed:
TOTAL ENERGY [HARTREE] =-2718.8829428
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.557531 0.377487 1.179622
2 14 0 -0.659525 0.204003 0.027878
3 8 0 -0.158831 -0.877942 -1.198481
4 14 0 0.764292 -2.252144 -1.304001
5 8 0 2.331795 -1.937759 -0.923072
6 14 0 3.585718 -1.496257 0.056722
7 8 0 3.175447 -0.186584 0.962852
8 14 0 2.074283 0.946713 1.411834
9 8 0 2.228141 2.295539 0.461691
10 14 0 1.125609 2.827912 -0.657876
11 8 0 0.032834 1.618569 -0.927394
12 8 0 -2.133197 0.705595 -0.862819
13 14 0 -3.771665 0.706728 -0.598956
14 8 0 -4.134864 -0.493865 0.476485
15 14 0 -3.049240 -1.344868 1.418787
16 8 0 -1.568283 -0.719307 1.111013
17 3 0 -0.878338 0.734067 -2.303883
18 1 0 2.310425 1.288104 2.816341
19 1 0 4.727879 -1.144767 -0.810286
20 1 0 3.905824 -2.619259 0.963480
21 1 0 0.712417 -2.670463 -2.721067
22 1 0 0.234116 -3.291963 -0.396455
23 1 0 -3.107716 -2.775126 1.039274
24 1 0 -3.400255 -1.160322 2.842700
25 1 0 -4.432968 0.447224 -1.900208
26 1 0 -4.200553 2.012614 -0.048568
27 1 0 1.812924 3.126243 -1.937323
28 1 0 0.455735 4.042444 -0.136849
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.6471167
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.631346 0.222520 -1.242683
2 14 0 -2.122033 0.819802 -1.529149
3 8 0 -2.219309 2.274395 -0.737281
4 14 0 -1.053735 2.888217 0.271210
5 8 0 0.007329 1.689719 0.659206
6 14 0 0.624823 0.163912 -0.099858
7 8 0 2.158834 0.689840 0.640823
8 14 0 3.767964 0.646177 0.266858
9 8 0 4.066908 -0.657127 -0.704938
10 14 0 2.903756 -1.580045 -1.475379
11 8 0 1.457314 -0.911814 -1.121345
12 8 0 0.101281 -0.817451 1.200861
13 14 0 -0.826366 -2.179504 1.356063
14 8 0 -2.405741 -1.866990 1.016703
15 14 0 -3.660770 -1.481903 0.013709
16 8 0 -3.267463 -0.208460 -0.947784
17 11 0 0.947817 0.918390 2.544339
18 1 0 -2.367915 1.014155 -2.960924
19 1 0 -4.808335 -1.104313 0.862850
20 1 0 -3.970012 -2.650833 -0.838548
21 1 0 -0.745173 -2.560408 2.784877
22 1 0 -0.332890 -3.256411 0.471415
23 1 0 2.988533 -2.968805 -0.964524
24 1 0 3.156450 -1.543893 -2.932354
25 1 0 4.516416 0.510357 1.543086
26 1 0 4.176938 1.888026 -0.430728
27 1 0 -1.685107 3.366015 1.528285
28 1 0 -0.368317 4.013596 -0.408043
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2924451
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.724556 -0.112096 -1.350869
2 14 0 0.584742 0.068263 -0.267123
3 8 0 0.084116 -0.635866 1.205711
4 14 0 -0.855671 -1.919638 1.645365
5 8 0 -2.450844 -1.628110 1.355051
6 14 0 -3.747851 -1.399590 0.357932
7 8 0 -3.359036 -0.403287 -0.888778
8 14 0 -2.211762 0.439342 -1.717098
9 8 0 -2.262540 2.036991 -1.264363
10 14 0 -1.040379 2.826944 -0.468540
11 8 0 0.021415 1.726339 0.133885
12 8 0 2.154162 0.695892 0.280217
13 14 0 3.743136 0.524696 -0.120709
14 8 0 3.991785 -0.971545 -0.779494
15 14 0 2.776887 -1.993056 -1.312106
16 8 0 1.364401 -1.211006 -1.087120
17 19 0 1.055719 1.509071 2.504042
18 1 0 -2.510391 0.319259 -3.147497
19 1 0 -4.817282 -0.771495 1.160935
20 1 0 -4.172219 -2.708083 -0.186636
21 1 0 -0.697870 -2.048026 3.114012
22 1 0 -0.442618 -3.153556 0.943221
23 1 0 2.834002 -3.241944 -0.514507
24 1 0 2.996084 -2.284170 -2.746150
25 1 0 4.532856 0.660999 1.133158
26 1 0 4.162025 1.566983 -1.088511
27 1 0 -1.605219 3.586905 0.679266
28 1 0 -0.376685 3.764843 -1.406114
------
VI/e
Li-complexed:
TOTAL ENERGY [HARTREE] = -2718.8863258
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.694479 0.103441 1.300135
2 14 0 -3.245432 -0.042018 1.842417
3 8 0 -4.215237 -0.285760 0.520497
4 14 0 -3.764483 -0.425259 -1.071828
5 8 0 -2.125044 -0.360965 -1.155449
6 14 0 -0.666892 0.003523 0.008251
7 8 0 0.006821 -1.396126 -0.734099
8 14 0 1.169280 -2.504735 -0.302028
9 8 0 2.690917 -1.897480 -0.482375
10 14 0 3.942464 -0.991479 0.109325
11 8 0 3.375253 0.415980 0.747616
12 14 0 2.010940 1.272429 1.092171
13 8 0 1.803179 2.464515 -0.050990
14 14 0 0.630019 2.592691 -1.205259
15 8 0 -0.284726 1.198004 -1.180732
16 8 0 0.708472 0.302405 0.996069
17 3 0 -0.744413 -0.444907 -2.349392
18 1 0 1.236761 2.686424 -2.552868
19 1 0 -0.225838 3.763980 -0.921754
20 1 0 2.183190 1.889013 2.410493
21 1 0 4.634498 -1.754147 1.170607
22 1 0 4.841237 -0.686048 -1.021943
23 1 0 0.952574 -2.941363 1.093378
24 1 0 1.035639 -3.617118 -1.265689
25 1 0 -3.342317 -1.205288 2.749715
26 1 0 -3.640527 1.208847 2.523091
27 1 0 -4.252051 -1.722013 -1.603154
28 1 0 -4.373718 0.688221 -1.841754
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.651371
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.624612 0.322907 -1.377935
2 14 0 0.653745 -0.003033 -0.065649
3 8 0 -0.768332 0.380713 -0.995660
4 14 0 -2.032826 1.395943 -1.018340
5 8 0 -1.789106 2.502996 0.202854
6 14 0 -0.591589 2.508268 1.338686
7 8 0 0.274760 1.095130 1.212377
8 14 0 3.152429 0.284743 -1.986081
9 8 0 4.169420 -0.164267 -0.752154
10 14 0 3.749127 -0.540291 0.809000
11 8 0 2.117835 -0.479152 0.958996
12 8 0 -0.010544 -1.512694 0.426234
13 14 0 -1.213397 -2.475176 -0.190290
14 8 0 -2.716951 -1.900289 0.186673
15 14 0 -3.978495 -0.912146 -0.226842
16 8 0 -3.423257 0.556581 -0.719317
17 11 0 0.657307 -0.829272 2.567238
18 1 0 -1.177604 2.529887 2.701592
19 1 0 0.292211 3.675870 1.131067
20 1 0 -2.205993 2.111393 -2.286832
21 1 0 -4.742340 -1.532856 -1.331266
22 1 0 -4.812810 -0.739112 0.980819
23 1 0 -1.071873 -2.635065 -1.652670
24 1 0 -1.079768 -3.768171 0.518086
25 1 0 3.235676 -0.712577 -3.075211
26 1 0 3.526560 1.632646 -2.465693
27 1 0 4.240244 -1.905579 1.127955
28 1 0 4.391892 0.433853 1.729219
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2974391
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.570545 -1.011785 -1.206915
2 14 0 -0.637225 -0.114885 -0.152299
3 8 0 0.819667 -0.819310 -0.832822
4 14 0 2.083561 -1.748879 -0.432746
5 8 0 1.831009 -2.279515 1.127513
6 14 0 0.606953 -1.840590 2.144963
7 8 0 -0.260776 -0.609490 1.452781
8 14 0 -3.092120 -1.313771 -1.746329
9 8 0 -4.128993 -0.322668 -0.905600
10 14 0 -3.724367 0.762298 0.283534
11 8 0 -2.111502 0.706491 0.554186
12 8 0 -0.010564 1.465075 -0.399655
13 14 0 1.211056 2.053513 -1.349575
14 8 0 2.703265 1.752243 -0.695574
15 14 0 3.986909 0.710786 -0.609465
16 8 0 3.467657 -0.844449 -0.475832
17 19 0 -0.616631 2.001292 2.167285
18 1 0 1.167169 -1.307398 3.413274
19 1 0 -0.263198 -3.006254 2.414899
20 1 0 2.285878 -2.910749 -1.305484
21 1 0 4.805793 0.841013 -1.834944
22 1 0 4.760053 1.074663 0.597659
23 1 0 1.136646 1.533951 -2.730969
24 1 0 1.051500 3.526599 -1.316231
25 1 0 -3.187955 -1.003620 -3.189572
26 1 0 -3.446100 -2.726112 -1.482807
27 1 0 -4.133239 2.124805 -0.150396
28 1 0 -4.461030 0.417212 1.528347
------
VI/f
Li-complexed:
TOTAL ENERGY [HARTREE] =-2718.8892765
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.625312 -0.224609 1.352765
2 14 0 -3.240915 -0.232910 1.746779
3 8 0 -4.134981 0.140533 0.418687
4 14 0 -3.760713 -0.131277 -1.196910
5 8 0 -2.307329 -0.850929 -1.235954
6 14 0 -0.521599 -0.130025 0.164785
7 8 0 0.054576 -1.597624 -0.489914
8 14 0 1.427377 -2.474991 -0.066606
9 8 0 2.810100 -1.739546 -0.548877
10 14 0 4.039901 -0.662329 -0.260388
11 8 0 3.445681 0.668787 0.503636
12 14 0 2.049575 1.375520 1.019351
13 8 0 1.563474 2.529184 -0.060931
14 14 0 0.269992 2.558019 -1.104325
15 8 0 -0.573805 1.149625 -0.870535
16 8 0 0.877478 0.225068 1.052933
17 3 0 -1.244985 -2.087099 -1.736899
18 1 0 0.759973 2.599238 -2.497698
19 1 0 -0.590279 3.715530 -0.790426
20 1 0 2.291247 1.978096 2.331618
21 1 0 5.044352 -1.306709 0.610658
22 1 0 4.602268 -0.279284 -1.569838
23 1 0 1.436144 -2.744998 1.382579
24 1 0 1.280511 -3.715522 -0.863815
25 1 0 -3.570119 -1.588657 2.245882
26 1 0 -3.463967 0.786831 2.791767
27 1 0 -4.823957 -1.004407 -1.767117
28 1 0 -3.800930 1.189174 -1.874998
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.6433378
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.580471 0.159599 -1.416253
2 14 0 0.452822 0.098841 -0.265468
3 8 0 -0.919190 0.442614 -1.189710
4 14 0 -2.271190 1.353296 -1.034201
5 8 0 -1.928572 2.494297 0.122974
6 14 0 -0.585359 2.659421 1.074960
7 8 0 0.303283 1.252190 0.945731
8 14 0 3.107875 -0.131555 -2.013453
9 8 0 4.198134 -0.141686 -0.795570
10 14 0 3.968254 -0.284856 0.870307
11 8 0 2.393638 -0.407491 1.171497
12 8 0 -0.018378 -1.338930 0.452085
13 14 0 -1.115713 -2.531132 0.073865
14 8 0 -2.651725 -2.007125 0.364883
15 14 0 -3.975941 -1.101387 -0.037784
16 8 0 -3.513068 0.402335 -0.528513
17 11 0 0.838565 -0.543937 2.543235
18 1 0 -0.984536 2.782147 2.495032
19 1 0 0.213178 3.818309 0.630377
20 1 0 -2.654988 2.009443 -2.285577
21 1 0 -4.700355 -1.768004 -1.140476
22 1 0 -4.809075 -0.968130 1.173279
23 1 0 -0.969364 -2.932427 -1.340186
24 1 0 -0.848364 -3.638314 1.013868
25 1 0 3.067892 -1.442626 -2.701948
26 1 0 3.413880 0.958543 -2.963401
27 1 0 4.750424 -1.480948 1.300162
28 1 0 4.609897 0.922075 1.471108
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2868231
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.496904 0.639378 -1.464377
2 14 0 2.996599 0.517217 -2.174752
3 8 0 4.140073 0.245310 -1.039205
4 14 0 3.977057 -0.341853 0.536490
5 8 0 2.429014 -0.634921 0.848674
6 14 0 0.394284 0.237708 -0.358667
7 8 0 -0.025250 -1.356176 -0.106798
8 14 0 -1.144622 -2.390985 -0.760746
9 8 0 -2.663852 -1.987736 -0.256975
10 14 0 -4.008810 -1.029541 -0.350241
11 8 0 -3.580477 0.560462 -0.412166
12 14 0 -2.354561 1.626029 -0.675878
13 8 0 -1.979902 2.410816 0.738930
14 14 0 -0.606827 2.317327 1.659695
15 8 0 0.288796 1.026786 1.110438
16 8 0 -1.009515 0.804443 -1.116178
17 19 0 0.901996 -1.398747 2.499722
18 1 0 -0.966722 2.023228 3.066468
19 1 0 0.161883 3.572845 1.550458
20 1 0 -2.781400 2.595258 -1.687235
21 1 0 -4.765396 -1.374833 -1.572706
22 1 0 -4.801359 -1.258130 0.874252
23 1 0 -1.074694 -2.375513 -2.236398
24 1 0 -0.843827 -3.721969 -0.192438
25 1 0 2.935572 -0.598968 -3.148062
26 1 0 3.255374 1.801297 -2.859656
27 1 0 4.841946 -1.558275 0.615479
28 1 0 4.590697 0.701715 1.413745
------
VI/g
Li-complexed:
TOTAL ENERGY [HARTREE] =-2718.9002456
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.670106 -0.509058 0.451355
2 14 0 -2.863609 -1.523163 1.124456
3 8 0 -4.304702 -1.050400 0.585788
4 14 0 -5.146645 0.199066 -0.237957
5 8 0 -4.100646 1.240741 -0.840535
6 14 0 -0.153755 -0.162251 0.027357
7 8 0 0.526363 -1.304176 -0.902081
8 14 0 1.839971 -2.236761 -1.300468
9 8 0 3.212159 -1.477320 -0.803129
10 14 0 4.282888 -0.754781 0.220990
11 8 0 3.514607 0.456669 1.049375
12 14 0 2.131723 1.264300 1.353894
13 8 0 1.832758 2.371291 0.157125
14 14 0 0.716438 2.536164 -1.051131
15 8 0 -0.372371 1.258790 -0.846877
16 8 0 0.848819 0.207273 1.272430
17 3 0 -2.393508 1.226257 -0.788544
18 1 0 1.372588 2.411591 -2.365515
19 1 0 -0.043250 3.790438 -0.904359
20 1 0 2.200110 1.908446 2.662867
21 1 0 4.775763 -1.743494 1.200545
22 1 0 5.366204 -0.160694 -0.582532
23 1 0 1.714050 -3.538070 -0.613839
24 1 0 1.874059 -2.360850 -2.767488
25 1 0 -2.529634 -2.896398 0.686695
26 1 0 -2.725527 -1.376322 2.589583
27 1 0 -5.957503 -0.537278 -1.247099
28 1 0 -6.059540 0.757344 0.799183
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-2873.6529094
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.385419 -0.585305 -1.451963
2 14 0 -0.119876 -0.346641 -0.518608
3 8 0 1.289067 -0.704316 -1.283450
4 14 0 2.721190 -1.340676 -0.732522
5 8 0 2.305767 -2.244397 0.590408
6 14 0 0.896532 -2.439748 1.439899
7 8 0 -0.155458 -1.254786 0.886621
8 14 0 -3.008563 -0.673555 -1.906773
9 8 0 -3.940944 0.234339 -0.957134
10 14 0 -4.535995 0.604351 0.606037
11 8 0 -3.377883 0.607477 1.693341
12 8 0 -0.046452 1.192824 0.088224
13 14 0 0.870879 2.572186 -0.117923
14 8 0 2.442718 2.220108 0.217205
15 14 0 3.913963 1.498235 0.017845
16 8 0 3.708508 -0.110941 -0.306395
17 11 0 -1.372128 0.501856 2.111169
18 1 0 1.128061 -2.185936 2.876500
19 1 0 0.334428 -3.778800 1.188539
20 1 0 3.358767 -2.171728 -1.751257
21 1 0 4.613076 2.123678 -1.122420
22 1 0 4.661122 1.624884 1.282286
23 1 0 0.746968 3.048103 -1.509759
24 1 0 0.385215 3.542483 0.879367
25 1 0 -3.043285 -0.178304 -3.297888
26 1 0 -3.346475 -2.114442 -1.832520
27 1 0 -5.204065 1.920641 0.388288
28 1 0 -5.593458 -0.429146 0.829780
------
K-complexed:
TOTAL ENERGY [HARTREE] =-3311.2949662
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.284014 -0.868670 -1.369934
2 14 0 -2.856346 -1.247500 -1.832328
3 8 0 -3.916600 -0.140085 -1.330659
4 14 0 -4.619296 0.621625 0.030364
5 8 0 -3.572958 0.800999 1.214679
6 14 0 -0.024937 -0.464525 -0.484971
7 8 0 0.046686 1.155818 -0.174813
8 14 0 0.946014 2.485163 -0.606543
9 8 0 2.524290 2.228720 -0.212049
10 14 0 4.000302 1.496997 -0.317139
11 8 0 3.813392 -0.144458 -0.373488
12 14 0 2.834546 -1.438862 -0.572843
13 8 0 2.458096 -2.112433 0.892309
14 14 0 1.056494 -2.184605 1.773877
15 8 0 -0.036448 -1.162647 1.029213
16 8 0 1.388579 -0.924470 -1.198565
17 19 0 -1.538411 1.019186 2.320794
18 1 0 1.292563 -1.668857 3.139659
19 1 0 0.538729 -3.565385 1.788576
20 1 0 3.475108 -2.420876 -1.445613
21 1 0 4.677236 1.938024 -1.553638
22 1 0 4.764553 1.836624 0.897356
23 1 0 0.825795 2.729749 -2.057667
24 1 0 0.445907 3.606322 0.212406
25 1 0 -2.822851 -1.291331 -3.308320
26 1 0 -3.118584 -2.588792 -1.255965
27 1 0 -5.143524 1.894733 -0.549489
28 1 0 -5.788186 -0.253012 0.358196
------
Supproting information for TABLE5
I/g Transition Structure
Li-complexed:
TOTAL ENERGY [HARTREE] =-1105.1618392
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 1.340738 -1.455308 0.000001
2 8 0 1.551987 0.348422 -0.000001
3 14 0 0.589850 1.888719 0.000000
4 8 0 -1.077527 1.169126 0.000001
5 14 0 -1.930885 -0.433522 0.000000
6 8 0 -0.473996 -1.517341 -0.000001
7 3 0 0.000437 0.000227 0.000000
8 1 0 0.808581 2.589804 1.268862
9 1 0 0.808579 2.589804 -1.268863
10 1 0 -2.647421 -0.594606 1.268877
11 1 0 -2.647421 -0.594605 -1.268878
12 1 0 1.838406 -1.995586 1.268757
13 1 0 1.838411 -1.995591 -1.268752
------
I/h Transition Structure
Li-complexed:
TOTAL ENERGY [HARTREE] =-1471.3698923
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 -2.334983 0.497723 -0.000269
2 8 0 -0.999475 1.541018 0.000081
3 14 0 0.497936 2.334844 0.000779
4 8 0 1.541063 0.999377 -0.002334
5 14 0 2.334929 -0.498104 -0.000256
6 8 0 0.999458 -1.540881 0.002233
7 14 0 -0.497990 -2.334590 -0.000126
8 8 0 -1.540940 -0.999430 -0.000170
9 3 0 0.000206 0.000416 -0.000264
10 1 0 0.659087 3.092769 -1.246929
11 1 0 0.659945 3.088365 1.251063
12 1 0 3.090122 -0.661279 -1.249360
13 1 0 3.091330 -0.657916 1.248569
14 1 0 -0.658327 -3.089056 -1.250052
15 1 0 -0.660855 -3.091575 1.247903
16 1 0 -3.090460 0.659571 -1.249368
17 1 0 -3.090806 0.658979 1.248703
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1626.0248731
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 2.437399 -0.027065 0.000039
2 8 0 1.422415 1.391179 0.000294
3 14 0 0.027063 2.437391 -0.000047
4 8 0 -1.391184 1.422419 -0.000505
5 14 0 -2.437394 0.027066 0.000205
6 8 0 -1.422429 -1.391189 0.000159
7 14 0 -0.027073 -2.437389 -0.000154
8 8 0 1.391188 -1.422421 0.000097
9 11 0 0.000007 -0.000002 -0.000092
10 1 0 0.035356 3.197702 1.255892
11 1 0 0.035764 3.197780 -1.255933
12 1 0 -3.197264 0.035721 1.256409
13 1 0 -3.198221 0.035406 -1.255417
14 1 0 -0.035587 -3.198138 1.255512
15 1 0 -0.035456 -3.197334 -1.256315
16 1 0 3.197898 -0.035594 1.255859
17 1 0 3.197591 -0.035486 -1.255971
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2063.4186874
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 0.936773 -2.350882 0.000000
2 8 0 -0.873676 -2.029043 -0.000003
3 14 0 -2.350893 -0.936791 0.000002
4 8 0 -2.029064 0.873654 -0.000005
5 14 0 -0.936752 2.350914 0.000001
6 8 0 0.873640 2.029065 0.000002
7 14 0 2.350913 0.936720 -0.000002
8 8 0 2.029058 -0.873635 0.000006
9 19 0 -0.000012 0.000012 0.000000
10 1 0 -3.039159 -1.210024 -1.268036
11 1 0 -3.039141 -1.210017 1.268052
12 1 0 -1.210010 3.039162 -1.268043
13 1 0 -1.210006 3.039158 1.268047
14 1 0 3.039141 1.209976 -1.268056
15 1 0 3.039155 1.209988 1.268041
16 1 0 1.210005 -3.039118 -1.268053
17 1 0 1.210002 -3.039124 1.268050
------
I/i Transition Structure
Li-complexed:
TOTAL ENERGY [HARTREE] =-1837.4346936
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 -2.296333 -1.636884 0.103240
2 8 0 -0.620060 -1.815807 0.132558
3 14 0 0.853091 -2.597393 -0.055172
4 8 0 1.817610 -1.254150 -0.247748
5 14 0 2.890095 0.000014 -0.000090
6 8 0 1.817595 1.254168 0.247515
7 14 0 0.853036 2.597437 0.055392
8 8 0 -0.620096 1.815818 -0.132319
9 14 0 -2.296368 1.636840 -0.103222
10 8 0 -2.458482 -0.000048 -0.000357
11 3 0 0.120015 -0.000008 -0.000100
12 1 0 0.857653 -3.409262 -1.282560
13 1 0 1.204536 -3.329811 1.173028
14 1 0 3.679704 0.224713 -1.221444
15 1 0 3.679669 -0.224700 1.221287
16 1 0 1.204297 3.330163 -1.172675
17 1 0 0.857739 3.409012 1.282974
18 1 0 -2.857371 2.131415 -1.370994
19 1 0 -2.835424 2.289959 1.102033
20 1 0 -2.835286 -2.290509 -1.101784
21 1 0 -2.857407 -2.130973 1.371173
------
Na-complexed:
TOTAL ENERGY [HARTREE] =-1992.1785134
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 -1.444661 2.455248 0.001264
2 8 0 0.215322 2.224691 0.000213
3 14 0 1.888709 2.132657 -0.000859
4 8 0 2.182785 0.482745 -0.000863
5 14 0 2.611936 -1.137265 0.000075
6 8 0 1.133534 -1.926574 0.001512
7 14 0 -0.274536 -2.835419 0.000613
8 8 0 -1.482038 -1.673327 -0.001274
9 14 0 -2.781601 -0.615168 -0.001103
10 8 0 -2.049667 0.892390 0.000375
11 11 0 0.000262 -0.000003 0.000039
12 1 0 2.413020 2.723967 1.240868
13 1 0 2.411332 2.723550 -1.243495
14 1 0 3.336622 -1.451617 1.242021
15 1 0 3.335084 -1.453524 -1.242294
16 1 0 -0.351956 -3.620616 1.243132
17 1 0 -0.349383 -3.622171 -1.241075
18 1 0 -3.553253 -0.786700 1.240496
19 1 0 -3.551820 -0.784845 -1.243841
20 1 0 -1.844223 3.134829 1.244216
21 1 0 -1.845651 3.137015 -1.240025
------
K-complexed:
TOTAL ENERGY [HARTREE] =-2429.6999399
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 14 0 2.586128 -1.320005 0.008093
2 8 0 2.364630 0.369300 -0.005579
3 14 0 2.055538 2.047950 -0.003063
4 8 0 0.377450 2.353706 -0.000177
5 14 0 -1.314212 2.585230 0.003908
6 8 0 -2.127911 1.086335 -0.005357
7 14 0 -2.870128 -0.449440 0.002206
8 8 0 -1.693127 -1.685039 -0.001234
9 14 0 -0.458223 -2.861678 -0.001751
10 8 0 1.079190 -2.121794 -0.005740
11 19 0 -0.000578 -0.000965 -0.002074
12 1 0 2.600954 2.597496 -1.253975
13 1 0 2.605051 2.601263 1.244463
14 1 0 -1.655192 3.294113 -1.239195
15 1 0 -1.651257 3.277052 1.257850
16 1 0 -3.645438 -0.577070 -1.241324
17 1 0 -3.628104 -0.571602 1.257162
18 1 0 -0.567006 -3.625961 -1.254123
19 1 0 -0.576098 -3.632182 1.245996
20 1 0 3.283951 -1.702076 -1.229311
21 1 0 3.254808 -1.691558 1.265023
------
I/m Transition Structure
Li-complexed:
Li is located in the center of the ring, therefore no TS was calculated
Na-complexed:
TOTAL ENERGY [HARTREE] =-6394.6121461
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.004319 1.396914 -1.663879
2 14 0 -0.000804 0.194213 -2.787392
3 8 0 1.431327 0.248470 -3.547935
4 14 0 2.920087 0.192126 -2.779984
5 8 0 2.988316 -1.200697 -1.916195
6 14 0 2.920136 -2.590271 -1.046952
7 8 0 1.430015 -3.302394 -1.332647
8 14 0 -0.001268 -2.593802 -1.046448
9 8 0 -0.004265 -2.110326 0.526733
10 14 0 0.000556 -1.797116 2.142658
11 8 0 1.434098 -2.286733 2.724747
12 14 0 2.921355 -1.790040 2.132278
13 8 0 2.986269 -2.187424 0.541941
14 14 0 0.000637 2.713308 -0.676891
15 8 0 1.432725 3.452660 -0.863811
16 14 0 2.921273 2.706044 -0.674665
17 8 0 2.990393 2.100481 0.848045
18 14 0 2.921258 1.480478 2.365166
19 8 0 1.432169 1.886436 3.018687
20 14 0 0.001189 1.481337 2.369607
21 8 0 0.003507 -0.151463 2.164069
22 8 0 -1.430232 3.455821 -0.859781
23 14 0 -2.920270 2.710898 -0.676229
24 8 0 -2.985690 2.091065 0.841285
25 14 0 -2.920125 1.476888 2.360926
26 8 0 -1.431845 1.884797 3.014936
27 8 0 0.004727 2.014192 0.812877
28 8 0 -2.988913 1.455791 -1.730252
29 14 0 -2.921659 0.195853 -2.778617
30 8 0 -1.433254 0.245551 -3.547642
31 8 0 -2.984152 -1.187433 -1.898442
32 14 0 -2.922283 -2.585568 -1.041923
33 8 0 -1.434054 -3.298784 -1.334580
34 8 0 -2.990284 -2.197045 0.550241
35 14 0 -2.920366 -1.794274 2.138887
36 8 0 -1.430904 -2.285824 2.730105
37 8 0 -2.982747 -0.157911 2.240057
38 8 0 0.002525 -1.151214 -1.839566
39 8 0 2.982044 1.440585 -1.717188
40 8 0 2.983178 -0.154136 2.238146
41 11 0 -0.000174 -0.001623 -0.000389
42 1 0 -3.978190 -3.516373 -1.427876
43 1 0 -3.974521 -2.437066 2.917190
44 1 0 -3.975903 2.008491 3.217158
45 1 0 -3.973529 3.692178 -0.917106
46 1 0 -3.977010 0.259559 -3.784742
47 1 0 3.973946 -3.527224 -1.423459
48 1 0 3.978528 -2.434402 2.905301
49 1 0 3.975667 2.008191 3.225413
50 1 0 3.976769 3.681911 -0.927643
51 1 0 3.975063 0.270512 -3.785489
------
K-complexed:
TOTAL ENERGY [HARTREE] =-6832.1575954
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.000940 -0.687707 -2.226762
2 14 0 0.001149 0.919695 -2.695411
3 8 0 1.446855 1.161194 -3.396218
4 14 0 2.915499 0.900670 -2.637166
5 8 0 2.954238 1.828939 -1.283300
6 14 0 2.915578 2.795402 0.044015
7 8 0 1.443800 3.592365 0.053046
8 14 0 0.000176 2.847810 0.042124
9 8 0 0.003073 1.861397 1.395095
10 14 0 -0.000400 0.839061 2.721461
11 8 0 -1.445287 1.059179 3.430277
12 14 0 -2.916152 0.821855 2.667344
13 8 0 -2.953130 1.785090 1.337316
14 14 0 -2.915086 2.791822 0.040045
15 8 0 -2.961186 1.844621 -1.300080
16 14 0 -2.913678 0.905910 -2.645937
17 8 0 -2.954654 -0.655983 -2.140253
18 14 0 -2.916041 -2.229791 -1.672349
19 8 0 -1.447113 -2.872607 -2.153495
20 14 0 -0.000468 -2.280587 -1.709617
21 8 0 1.443608 -2.876749 -2.156108
22 14 0 2.915457 -2.239069 -1.677136
23 8 0 2.960273 -2.251029 -0.035516
24 14 0 2.914536 -2.281278 1.605336
25 8 0 1.445071 -2.934996 2.068198
26 14 0 -0.000159 -2.329635 1.638957
27 8 0 -1.443990 -2.937852 2.068313
28 14 0 -2.915717 -2.285391 1.610580
29 8 0 -2.964084 -0.729955 2.133470
30 19 0 0.000105 -0.000802 -0.000522
31 8 0 -0.001535 1.901611 -1.339676
32 8 0 -0.003072 -0.752281 2.200462
33 8 0 0.001141 -2.330426 -0.035631
34 8 0 2.957706 -0.664563 -2.142729
35 8 0 2.964627 1.806994 1.354170
36 14 0 2.915188 0.825075 2.669181
37 8 0 1.443794 1.057522 3.432484
38 8 0 2.952112 -0.719609 2.111999
39 8 0 -1.442050 1.161835 -3.400851
40 8 0 -1.444379 3.590631 0.054630
41 8 0 -2.957080 -2.239155 -0.030624
42 1 0 3.995820 3.777226 0.048388
43 1 0 3.996140 1.102980 3.610031
44 1 0 3.997305 -3.076873 2.176273
45 1 0 3.995665 -3.022828 -2.268170
46 1 0 3.999129 1.220213 -3.561812
47 1 0 -3.996643 3.771946 0.064755
48 1 0 -3.996732 1.121694 3.601892
49 1 0 -3.994918 -3.093585 2.170322
50 1 0 -4.000116 -3.011376 -2.259412
51 1 0 -3.993406 1.216426 -3.578084
------
V/i Transition Structure
Li-complexed:
Li is located in the center of the ring, therefore no TS was calculated
Na-complexed:
TOTAL ENERGY [HARTREE] =-6761.4433764
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.937007 1.184987 0.722899
2 14 0 1.567614 0.938513 2.295442
3 8 0 0.184179 0.074188 2.197155
4 14 0 -1.202266 -0.842449 2.229315
5 8 0 -1.550479 -1.092245 0.674119
6 14 0 -2.289465 -1.530886 -0.785546
7 8 0 -3.596529 -2.396593 -0.152197
8 14 0 -5.211863 -2.163277 0.034816
9 14 0 2.418147 1.529454 -0.805310
10 8 0 1.259920 0.800718 -1.690007
11 14 0 0.135414 0.068175 -2.695995
12 8 0 -0.473693 1.337942 -3.537669
13 14 0 -1.198049 2.685301 -2.887106
14 8 0 -2.465979 2.222823 -1.974115
15 14 0 -3.358595 1.328019 -0.926875
16 8 0 -2.709534 1.560045 0.588252
17 14 0 -2.628622 1.683033 2.218840
18 8 0 -1.383166 2.711446 2.529260
19 14 0 0.068332 3.439257 2.346671
20 8 0 0.355197 3.702784 0.747776
21 14 0 0.909876 4.009797 -0.773012
22 8 0 -0.159887 3.480319 -1.882966
23 8 0 3.854289 0.798289 -1.029184
24 14 0 4.101665 -0.841124 -0.833786
25 8 0 3.602140 -1.257254 0.678993
26 14 0 3.195958 -1.474527 2.257201
27 8 0 1.902278 -2.463301 2.355360
28 14 0 0.453738 -3.233856 2.219661
29 8 0 0.185694 -3.450684 0.628898
30 14 0 -0.182062 -3.718432 -0.963331
31 8 0 1.083400 -3.152476 -1.852095
32 14 0 1.978869 -2.241385 -2.862196
33 8 0 1.030604 -1.038534 -3.509084
34 8 0 2.320736 3.144053 -0.989531
35 8 0 3.194743 -1.601310 -1.953646
36 8 0 -0.941494 -0.589605 -1.701119
37 8 0 -3.311948 -0.259090 -1.271950
38 8 0 -1.540925 -2.927332 -1.353353
39 8 0 -2.310980 0.173716 2.873050
40 8 0 -0.738828 -2.263526 2.888237
41 8 0 2.747876 0.000591 2.909448
42 8 0 1.235946 2.396993 2.937948
43 11 0 0.114275 0.065908 0.009545
44 1 0 -1.608590 3.565219 -3.981896
45 1 0 -4.737834 1.830898 -0.947244
46 1 0 -3.863175 2.185592 2.824760
47 1 0 0.135242 4.685507 3.110105
48 1 0 1.201898 5.434446 -0.940002
49 1 0 2.543489 -3.022748 -3.963791
50 1 0 -0.307122 -5.162318 -1.193420
51 1 0 0.474958 -4.491050 2.969215
52 1 0 4.329940 -1.989813 3.025326
53 1 0 5.526837 -1.124168 -1.007923
54 1 0 -5.534090 -0.925798 0.811631
55 1 0 -5.953812 -2.076344 -1.253253
56 1 0 -5.770977 -3.308550 0.802611
------
K-complexed:
TOTAL ENERGY [HARTREE] =-7198.9982887
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.814138 1.427705 0.032730
2 14 0 1.926993 1.452399 -1.610159
3 8 0 0.723738 0.465133 -2.157309
4 14 0 -0.527241 -0.555713 -2.721791
5 8 0 -1.437182 0.577611 -3.494548
6 14 0 -2.032837 1.967120 -2.782334
7 8 0 -2.488245 1.626463 -1.242794
8 14 0 -3.498444 1.026068 -0.071715
9 8 0 -2.997338 1.615304 1.375613
10 14 0 -2.250028 1.976896 2.777795
11 8 0 -1.095178 3.064496 2.338161
12 14 0 0.130071 3.834357 1.583774
13 8 0 -0.011972 3.729181 -0.061510
14 14 0 0.276292 3.852618 -1.686778
15 8 0 -0.911242 3.152131 -2.569622
16 19 0 -0.046530 -0.088608 -0.008373
17 8 0 -1.519616 -1.212866 1.478166
18 14 0 -2.257147 -1.903890 -0.053948
19 8 0 -3.544281 -2.952662 -0.093610
20 14 0 -5.184576 -2.727244 -0.148959
21 14 0 1.827973 1.479950 1.679212
22 8 0 0.606884 0.488099 2.175883
23 14 0 -0.667058 -0.526817 2.694295
24 8 0 -1.607196 0.589213 3.448310
25 8 0 -1.428479 -1.261413 -1.551959
26 8 0 0.390413 -1.695340 -3.468356
27 14 0 1.610753 -2.600754 -2.770139
28 8 0 1.112255 -3.160210 -1.323482
29 14 0 0.346983 -3.716655 0.024132
30 8 0 -1.153569 -3.174960 0.004013
31 8 0 2.946681 -1.715698 -2.390257
32 14 0 3.881775 -0.697068 -1.521378
33 8 0 3.389929 0.831268 -1.961234
34 8 0 3.640995 -0.877216 0.108732
35 14 0 3.806193 -0.652105 1.742906
36 8 0 2.849997 -1.667663 2.594208
37 14 0 1.483901 -2.553184 2.841616
38 8 0 1.093448 -3.050523 1.336918
39 8 0 3.273811 0.879093 2.123868
40 8 0 1.508021 3.030092 2.062075
41 8 0 1.656988 2.996397 -2.046771
42 8 0 0.217066 -1.668694 3.478054
43 8 0 -3.331596 -0.567382 -0.091243
44 1 0 -3.126048 2.463370 -3.621944
45 1 0 -4.874000 1.467224 -0.338942
46 1 0 -3.151350 2.570699 3.765861
47 1 0 0.220006 5.235838 1.997776
48 1 0 0.457108 5.252305 -2.074785
49 1 0 1.968371 -3.658227 -3.717125
50 1 0 0.461216 -5.179700 0.085062
51 1 0 1.765720 -3.649122 3.771012
52 1 0 5.208518 -0.789587 2.140457
53 1 0 5.298423 -0.865620 -1.850634
54 1 0 -5.714917 -2.000445 1.036119
55 1 0 -5.633956 -2.012744 -1.374336
56 1 0 -5.813201 -4.074567 -0.163106
------
Supproting information for TABLE6-7
VII/a
Ma:Li; Mb:Li
TOTAL ENERGY [HARTREE] =-6614.0796959
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.109929 -1.642381 1.315089
2 14 0 -0.066530 -0.792671 2.745994
3 8 0 0.079789 0.736149 2.301366
4 14 0 -0.060604 2.126746 1.285055
5 8 0 1.391436 2.755104 1.815089
6 14 0 2.853991 2.028408 1.639800
7 8 0 2.795194 1.367114 0.089871
8 14 0 2.943428 1.780964 -1.536850
9 8 0 1.529527 2.523634 -1.920925
10 14 0 0.004137 1.988066 -1.516441
11 8 0 0.101770 0.579251 -2.484261
12 14 0 0.103443 -1.008754 -2.643310
13 8 0 -1.321823 -1.578819 -3.234800
14 14 0 -2.785753 -1.351410 -2.490040
15 8 0 -3.011996 -2.414070 -1.261263
16 14 0 -2.803255 -3.329932 0.087080
17 8 0 -1.190382 -3.734755 0.060895
18 14 0 0.091906 -2.748984 0.122083
19 8 0 0.114687 -1.619114 -1.081840
20 8 0 1.526822 -3.506746 0.190075
21 14 0 3.005793 -2.747230 0.170417
22 8 0 2.771848 -1.475925 1.229955
23 14 0 2.831462 -0.898739 2.809903
24 8 0 3.053992 0.709812 2.608406
25 8 0 3.225978 -2.095520 -1.304925
26 14 0 3.033531 -1.250189 -2.712644
27 8 0 1.504030 -1.543143 -3.294599
28 8 0 3.113153 0.329586 -2.277567
29 8 0 -1.483965 2.476703 -2.095971
30 14 0 -2.918951 1.768813 -1.724368
31 8 0 -3.332346 2.113655 -0.171878
32 14 0 -3.001897 1.871282 1.416845
33 8 0 -2.749341 0.205435 1.511426
34 14 0 -2.917795 -1.144595 2.491704
35 8 0 -1.522372 -1.184984 3.397522
36 8 0 -0.111159 3.289974 -0.149492
37 14 0 -0.435022 4.959332 -0.240770
38 8 0 -0.082854 1.040837 -0.073652
39 8 0 -2.652420 0.105946 -1.679135
40 8 0 -3.017935 -2.372899 1.408548
41 8 0 1.340272 -1.230988 3.469076
42 8 0 -1.575454 2.584780 1.805794
43 3 0 -1.446767 -0.291161 -0.014325
44 3 0 1.381527 -0.180513 0.212382
45 1 0 4.035186 -1.622608 -3.704119
46 1 0 4.088724 2.659575 -1.767857
47 1 0 3.951721 2.978197 1.807523
48 1 0 3.884085 -1.534163 3.597273
49 1 0 4.077383 -3.644803 0.590398
50 1 0 -3.883057 -1.367842 -3.452980
51 1 0 -3.970951 2.125831 -2.673033
52 1 0 -4.090079 2.303392 2.290556
53 1 0 -4.089458 -1.072176 3.359654
54 1 0 -3.650359 -4.514937 0.113208
55 1 0 0.159860 5.589723 0.956835
56 1 0 0.196138 5.455449 -1.481871
57 1 0 -1.896007 5.194745 -0.274632
------
Ma:Na; Mb:Na
TOTAL ENERGY [HARTREE] =-6923.6065259
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.351555 -1.717414 -1.245428
2 14 0 -0.193866 -0.913996 -2.693426
3 8 0 0.116819 0.616387 -2.361479
4 14 0 0.385648 2.024507 -1.403026
5 8 0 0.660547 3.252932 -0.001027
6 14 0 1.355852 4.801664 -0.001651
7 14 0 -0.562947 -2.756884 0.000680
8 8 0 -0.354669 -1.715601 1.245902
9 14 0 -0.194475 -0.912241 2.693606
10 8 0 -1.675969 -1.074938 3.385884
11 14 0 -3.098407 -0.572925 2.701101
12 8 0 -2.868831 0.955355 2.130221
13 14 0 -2.532716 2.505186 1.644407
14 8 0 -2.712627 2.406921 -0.001197
15 14 0 -2.532252 2.504774 -1.646810
16 8 0 -2.868112 0.954760 -2.131899
17 14 0 -3.098154 -0.574220 -2.700277
18 8 0 -3.373759 -1.441126 -1.311393
19 14 0 -3.476127 -2.435261 0.000858
20 8 0 -3.375268 -1.442927 1.314440
21 8 0 0.619481 -3.876505 0.002366
22 14 0 2.250446 -3.577618 0.001051
23 8 0 2.538395 -2.624722 -1.313806
24 14 0 2.614642 -1.713352 -2.698408
25 8 0 2.979953 -0.212208 -2.123340
26 14 0 3.263844 1.349239 -1.647003
27 8 0 3.380119 1.200811 0.000397
28 14 0 3.264049 1.351927 1.647525
29 8 0 2.981889 -0.208758 2.127333
30 14 0 2.614975 -1.710580 2.698845
31 8 0 1.109729 -1.633707 3.386692
32 8 0 -2.084558 -3.336589 0.000292
33 8 0 2.538342 -2.619265 1.312255
34 8 0 0.116840 0.617882 2.360906
35 14 0 0.385380 2.025434 1.401719
36 8 0 0.177205 1.062196 -0.000431
37 8 0 -0.958697 2.843740 1.943488
38 8 0 1.943282 2.276760 1.949206
39 8 0 -0.958111 2.842839 -1.945961
40 8 0 1.943901 2.274782 -1.950232
41 8 0 1.109940 -1.635403 -3.387295
42 8 0 -1.675817 -1.077690 -3.384523
43 11 0 -1.831716 0.095587 -0.000170
44 11 0 1.671756 -0.602831 0.000623
45 1 0 -4.208301 -0.681081 3.641640
46 1 0 -3.438395 3.473947 2.253961
47 1 0 -3.437741 3.473384 -2.256881
48 1 0 -4.208583 -0.684236 -3.639969
49 1 0 -4.672503 -3.268945 -0.000337
50 1 0 3.603153 -2.231027 3.637337
51 1 0 4.475169 1.894633 2.255017
52 1 0 4.475311 1.889755 -2.255766
53 1 0 3.603737 -2.230676 -3.637658
54 1 0 3.035017 -4.806931 0.003531
55 1 0 0.894021 5.496599 -1.222652
56 1 0 0.892994 5.498098 1.218107
57 1 0 2.835422 4.708894 -0.000981
------
Ma:K; Mb:K
TOTAL ENERGY [HARTREE] =-7798.8120702
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -1.743362 1.465448 0.805767
2 14 0 -1.359623 1.131844 2.379826
3 8 0 -0.118171 0.061374 2.249748
4 14 0 1.143160 -1.029988 2.173086
5 8 0 0.517416 -2.426610 2.744311
6 14 0 -0.815892 -3.254223 2.159799
7 8 0 -0.641835 -3.544083 0.547780
8 14 0 -0.319293 -3.786569 -1.081257
9 8 0 1.092989 -3.074967 -1.425160
10 14 0 2.034664 -1.795782 -0.871598
11 8 0 3.182043 -2.783339 -0.164273
12 14 0 4.782146 -3.135663 0.009601
13 14 0 -2.252708 1.908181 -0.713418
14 8 0 -1.909751 3.491859 -0.858389
15 14 0 -0.407740 4.200330 -0.688615
16 8 0 0.153064 3.812983 0.825104
17 14 0 0.543326 3.384899 2.376861
18 8 0 1.832328 2.361134 2.262087
19 14 0 3.057639 1.236870 2.167334
20 8 0 3.384001 1.105599 0.558033
21 14 0 3.661374 0.836419 -1.075332
22 8 0 2.664425 1.902821 -1.872425
23 14 0 1.513022 2.583930 -2.833563
24 8 0 0.572444 1.384571 -3.500980
25 14 0 -0.240620 0.176367 -2.741628
26 8 0 -1.318242 -0.802280 -3.502192
27 14 0 -2.362937 -1.916193 -2.840298
28 8 0 -1.520657 -2.964051 -1.888955
29 8 0 -3.766804 1.332180 -0.863616
30 14 0 -4.248006 -0.257414 -0.694256
31 8 0 -3.789887 -0.754244 0.822607
32 14 0 -3.309941 -1.081999 2.374204
33 8 0 -2.109730 -2.207759 2.259734
34 8 0 -1.246670 1.046454 -1.682760
35 8 0 -3.356324 -1.133182 -1.761206
36 8 0 3.172809 -0.670097 -1.421966
37 8 0 1.343024 -1.203963 0.568809
38 8 0 0.737683 -0.673573 -1.785752
39 8 0 0.586284 3.454196 -1.762814
40 8 0 -0.741723 2.507857 2.993650
41 8 0 -2.630493 0.318056 2.991680
42 8 0 2.435234 -0.207637 2.742524
43 19 0 0.751609 1.190466 -0.017043
44 19 0 -1.119738 -0.962335 -0.019296
45 1 0 -3.131397 -2.580719 -3.886644
46 1 0 -0.377942 -5.209214 -1.403284
47 1 0 -1.035728 -4.464183 2.942634
48 1 0 -4.417134 -1.523269 3.213617
49 1 0 -5.685634 -0.389888 -0.897866
50 1 0 2.067414 3.439017 -3.876919
51 1 0 5.057350 1.106463 -1.405548
52 1 0 4.216671 1.632381 2.957883
53 1 0 0.818761 4.543177 3.218241
54 1 0 -0.488036 5.642861 -0.884819
55 1 0 4.925364 -4.232636 0.998267
56 1 0 5.407614 -3.547713 -1.273538
57 1 0 5.536376 -1.954829 0.527235
------
Ma:Li; Mb:Na
TOTAL ENERGY [HARTREE] =-6768.8435687
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.161444 -1.670717 1.215286
2 14 0 -0.145703 -2.777092 0.001542
3 8 0 1.221137 -3.654389 0.002599
4 14 0 2.788402 -3.122225 0.001667
5 8 0 2.913452 -2.138407 -1.313719
6 14 0 2.823641 -1.266575 -2.724502
7 8 0 2.977260 0.283502 -2.193705
8 14 0 3.020001 1.845041 -1.643813
9 8 0 1.575327 2.570811 -1.903367
10 14 0 0.066455 2.069549 -1.405329
11 8 0 -1.407486 2.639175 -1.940064
12 14 0 -2.876795 2.006547 -1.568876
13 8 0 -2.709944 0.329722 -1.591115
14 14 0 -2.959705 -1.058812 -2.493359
15 8 0 -3.206951 -2.196833 -1.337794
16 14 0 -3.070154 -3.141371 0.001936
17 8 0 -3.206498 -2.196371 1.341393
18 14 0 -2.959729 -1.056131 2.494878
19 8 0 -1.543468 -1.284086 3.335321
20 14 0 -0.079894 -0.896060 2.690537
21 8 0 1.306920 -1.459153 3.367374
22 14 0 2.823533 -1.262060 2.725015
23 8 0 2.910709 -2.130052 1.311294
24 8 0 0.075746 0.663947 2.391904
25 14 0 0.066178 2.071301 1.402369
26 8 0 -1.407930 2.640741 1.936728
27 14 0 -2.877246 2.007818 1.566268
28 8 0 -3.246821 2.326860 -0.001426
29 8 0 0.074019 3.314848 -0.002074
30 14 0 -0.170069 4.997588 -0.003135
31 8 0 -0.028468 1.070407 -0.000948
32 8 0 1.574304 2.574092 1.901009
33 14 0 3.019720 1.848929 1.643847
34 8 0 2.978993 0.289064 2.198160
35 8 0 -0.159385 -1.671713 -1.213230
36 14 0 -0.079682 -0.899156 -2.689811
37 8 0 0.075060 0.661449 -2.393842
38 8 0 -1.495282 -3.672329 0.001391
39 8 0 1.306769 -1.463004 -3.366695
40 8 0 -1.543445 -1.289053 -3.333037
41 8 0 3.160125 1.637612 0.000260
42 8 0 -2.710496 0.331087 1.590324
43 3 0 -1.436962 -0.206042 0.000184
44 11 0 1.750263 -0.309453 0.000093
45 1 0 3.857302 -1.657242 -3.676966
46 1 0 4.135917 2.593502 -2.214334
47 1 0 4.134723 2.600301 2.212311
48 1 0 3.857177 -1.657149 3.675680
49 1 0 3.754793 -4.214419 0.006165
50 1 0 -4.091795 -0.945642 -3.408868
51 1 0 -3.917480 2.458189 -2.489707
52 1 0 -3.917994 2.460634 2.486449
53 1 0 -4.091943 -0.941699 3.410078
54 1 0 -4.009898 -4.255055 0.002458
55 1 0 0.470462 5.535092 1.216605
56 1 0 0.470340 5.533437 -1.223667
57 1 0 -1.616552 5.312380 -0.003270
------
Ma:Li; Mb:K
TOTAL ENERGY [HARTREE] =-7206.4461454
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 0.761094 -1.552611 1.224552
2 14 0 0.391191 -0.823445 2.680643
3 8 0 -0.179161 0.635517 2.358003
4 14 0 -0.505833 2.034105 1.396677
5 8 0 -0.918755 3.225039 -0.008137
6 14 0 -1.887868 4.621288 -0.013512
7 14 0 0.992131 -2.632500 0.006731
8 8 0 0.765182 -1.566708 -1.223203
9 14 0 0.390230 -0.838550 -2.677816
10 8 0 1.885062 -0.791701 -3.366257
11 14 0 3.198103 -0.212253 -2.517231
12 8 0 2.627560 1.086331 -1.630737
13 14 0 2.308334 2.742177 -1.584453
14 8 0 2.543629 3.130055 -0.006685
15 14 0 2.306873 2.758665 1.575030
16 8 0 2.627951 1.105038 1.638014
17 14 0 3.199664 -0.196676 2.516711
18 8 0 3.707202 -1.217875 1.331852
19 14 0 3.861889 -2.177561 0.003488
20 8 0 3.709995 -1.242647 -1.342752
21 8 0 -0.177807 -3.757068 0.011433
22 14 0 -1.838143 -3.767841 0.009668
23 8 0 -2.281710 -2.896401 1.346321
24 14 0 -2.388829 -1.959554 2.724006
25 8 0 -2.996445 -0.512989 2.195417
26 14 0 -3.406058 1.005457 1.640086
27 8 0 -3.619607 0.807445 -0.001671
28 14 0 -3.406434 0.996966 -1.644602
29 8 0 -2.997572 -0.524502 -2.193203
30 14 0 -2.389595 -1.973285 -2.714577
31 8 0 -0.844564 -1.739034 -3.281837
32 8 0 2.521573 -3.170369 0.012707
33 8 0 -2.279328 -2.901947 -1.331374
34 8 0 -0.182477 0.619500 -2.355455
35 14 0 -0.506163 2.024874 -1.404469
36 8 0 0.017403 1.189733 -0.001056
37 8 0 0.730891 2.957560 -2.005237
38 8 0 -2.127277 2.013924 -1.821165
39 8 0 0.728353 2.973885 1.991532
40 8 0 -2.127086 2.023106 1.812039
41 8 0 -0.842574 -1.723183 3.287234
42 8 0 1.888173 -0.780471 3.364882
43 3 0 1.607744 0.227626 0.004042
44 19 0 -1.493363 -0.751209 0.001430
45 1 0 4.272748 0.151572 -3.436801
46 1 0 3.201736 3.480343 -2.474564
47 1 0 3.197133 3.509080 2.457921
48 1 0 4.277186 0.159968 3.435700
49 1 0 5.093691 -2.956712 0.011351
50 1 0 -3.226415 -2.612738 -3.721733
51 1 0 -4.607371 1.487768 -2.309659
52 1 0 -4.606642 1.499122 2.303679
53 1 0 -3.224183 -2.592379 3.736531
54 1 0 -2.377905 -5.120463 0.012202
55 1 0 -1.555888 5.388858 1.205995
56 1 0 -1.555734 5.379553 -1.238782
57 1 0 -3.328210 4.272951 -0.012181
------
Ma:Na; Mb:K
TOTAL ENERGY [HARTREE] =-7361.2078066
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -0.355996 -1.769021 -1.259250
2 14 0 -0.176573 -0.928099 -2.683317
3 8 0 0.031995 0.619907 -2.335891
4 14 0 0.163566 2.068697 -1.398272
5 8 0 0.377701 3.330960 0.000484
6 14 0 1.062061 4.882653 0.000486
7 14 0 -0.442600 -2.810997 0.000150
8 8 0 -0.357203 -1.768970 1.259209
9 14 0 -0.178661 -0.927662 2.683235
10 8 0 -1.639221 -1.159654 3.405681
11 14 0 -3.087074 -0.770053 2.694569
12 8 0 -2.975484 0.769117 2.104874
13 14 0 -2.746964 2.353753 1.647834
14 8 0 -2.926875 2.288349 -0.000867
15 14 0 -2.746001 2.354037 -1.649375
16 8 0 -2.974319 0.769644 -2.107309
17 14 0 -3.085298 -0.769756 -2.696423
18 8 0 -3.299292 -1.671146 -1.313218
19 14 0 -3.342523 -2.677072 -0.001053
20 8 0 -3.300886 -1.672369 1.311978
21 8 0 0.881986 -3.757959 0.000314
22 14 0 2.509070 -3.416189 0.000506
23 8 0 2.781691 -2.469896 -1.334682
24 14 0 2.760463 -1.521538 -2.709682
25 8 0 3.096704 0.009342 -2.173313
26 14 0 3.199822 1.588732 -1.644512
27 8 0 3.427348 1.464957 0.001731
28 14 0 3.198228 1.587948 1.647552
29 8 0 3.093427 0.008689 2.175511
30 14 0 2.757460 -1.522513 2.711225
31 8 0 1.211908 -1.530474 3.318237
32 8 0 -1.910799 -3.521502 -0.000957
33 8 0 2.779484 -2.469484 1.335660
34 8 0 0.028351 0.620507 2.335941
35 14 0 0.162506 2.069064 1.398120
36 8 0 -0.158391 1.155268 -0.000118
37 8 0 -1.205562 2.806439 1.992897
38 8 0 1.749603 2.333879 1.855502
39 8 0 -1.204148 2.805836 -1.993544
40 8 0 1.750907 2.334156 -1.854344
41 8 0 1.214803 -1.530870 -3.316632
42 8 0 -1.636811 -1.159029 -3.406643
43 11 0 -2.014564 -0.019944 -0.000665
44 19 0 1.656911 -0.486041 -0.000952
45 1 0 -4.191186 -0.952371 3.630053
46 1 0 -3.725229 3.235279 2.276710
47 1 0 -3.723514 3.236139 -2.278599
48 1 0 -4.188990 -0.952625 -3.632285
49 1 0 -4.495052 -3.569922 -0.002076
50 1 0 3.712204 -2.001939 3.702256
51 1 0 4.288760 2.290542 2.312327
52 1 0 4.289827 2.292549 -2.308849
53 1 0 3.715483 -2.000557 -3.700651
54 1 0 3.311384 -4.631781 0.000610
55 1 0 0.595311 5.574965 -1.220688
56 1 0 0.594624 5.575507 1.221087
57 1 0 2.543171 4.810902 0.000902
------
VII/b
Ma:Li; Mb:not complexed
TOTAL ENERGY [HARTREE] =-6973.4435637
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.274969 0.032323 1.701343
2 14 0 0.002571 0.087537 2.708013
3 8 0 0.000842 -1.272305 3.644091
4 14 0 0.001821 -2.827482 3.079729
5 8 0 1.327163 -3.114904 2.160147
6 14 0 2.563625 -2.885161 1.107979
7 8 0 1.999445 -3.009539 -0.440608
8 14 0 1.628316 -2.868248 -2.025867
9 8 0 -0.006286 -2.922402 -2.160963
10 14 0 -1.641234 -2.866757 -2.029558
11 8 0 -2.193426 -1.429241 -2.671673
12 14 0 -1.560024 0.030817 -2.253433
13 8 0 -0.002482 -0.004601 -2.746036
14 14 0 1.556028 0.029433 -2.256061
15 8 0 2.162277 1.468126 -2.764107
16 14 0 1.640422 2.925639 -2.146114
17 8 0 0.001648 2.975824 -2.227395
18 14 0 -1.636813 2.928096 -2.139619
19 8 0 -2.067233 3.135915 -0.578303
20 14 0 -2.580092 3.029080 0.987326
21 8 0 -1.317621 3.310488 1.997450
22 14 0 0.004943 3.049603 2.926678
23 8 0 1.320451 3.307693 1.986623
24 14 0 2.585666 3.025990 0.980095
25 8 0 2.078209 3.134841 -0.587046
26 14 0 2.706226 0.059667 0.620085
27 8 0 3.239833 -1.408825 1.265198
28 8 0 3.916224 0.033431 -0.622824
29 14 0 5.337491 -0.719987 -0.912745
30 8 0 3.200269 1.540152 1.228787
31 8 0 1.505034 0.078848 -0.620157
32 8 0 0.006451 1.511953 3.537847
33 8 0 -1.272298 0.039475 1.704279
34 14 0 -2.705019 0.063269 0.624893
35 8 0 -1.506164 0.074763 -0.617443
36 8 0 -3.235915 -1.405647 1.270477
37 14 0 -2.563579 -2.883179 1.108288
38 8 0 -1.314677 -3.110428 2.146222
39 8 0 -3.197709 1.544440 1.233760
40 8 0 -3.917728 0.038976 -0.615126
41 14 0 -5.341252 -0.709271 -0.906433
42 8 0 -2.019021 -3.014558 -0.446582
43 8 0 -2.164080 1.472229 -2.756429
44 8 0 2.184587 -1.433743 -2.671241
45 3 0 0.000293 0.017477 0.291081
46 1 0 2.220603 3.983790 -2.983477
47 1 0 -2.218617 3.988130 -2.973503
48 1 0 -3.599342 4.060989 1.227972
49 1 0 0.010201 3.984741 4.059373
50 1 0 3.605699 4.056297 1.224253
51 1 0 2.233125 -3.959026 -2.800813
52 1 0 -2.244774 -3.953992 -2.810386
53 1 0 -3.564273 -3.929288 1.363567
54 1 0 -0.004783 -3.730794 4.237672
55 1 0 3.565865 -3.933288 1.348451
56 1 0 -6.356574 -0.515696 0.173322
57 1 0 -5.940858 -0.164945 -2.158596
58 1 0 -5.222408 -2.187021 -1.102736
59 1 0 6.352462 -0.530790 0.168013
60 1 0 5.213191 -2.197192 -1.110099
61 1 0 5.940144 -0.177250 -2.164145
------
Ma:Na; Mb:Not complexed
TOTAL ENERGY [HARTREE] =-7128.1750836
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.346020 0.268892 1.642447
2 14 0 0.151714 0.172488 2.705835
3 8 0 0.278448 -1.197778 3.615757
4 14 0 0.216185 -2.771779 3.129372
5 8 0 1.465363 -3.115437 2.132203
6 14 0 2.661767 -2.815910 1.047713
7 8 0 2.099571 -3.035409 -0.483666
8 14 0 1.608962 -2.951731 -2.038154
9 8 0 -0.012203 -3.190903 -2.078183
10 14 0 -1.629936 -3.115949 -1.851915
11 8 0 -2.254823 -1.696905 -2.416246
12 14 0 -1.851066 -0.157654 -1.914215
13 8 0 -0.308704 -0.095132 -2.622853
14 14 0 1.275044 -0.043696 -2.303645
15 8 0 1.877532 1.351940 -2.989989
16 14 0 1.454999 2.830021 -2.391331
17 8 0 -0.192110 2.881800 -2.284426
18 14 0 -1.823104 2.770688 -2.108933
19 8 0 -2.048122 2.996613 -0.482173
20 14 0 -2.695233 2.890265 1.043761
21 8 0 -1.436754 3.164531 2.064806
22 14 0 0.008219 3.067908 2.852425
23 8 0 1.122135 3.286573 1.645731
24 14 0 2.494654 3.115519 0.724452
25 8 0 1.952531 3.114729 -0.845874
26 14 0 2.699893 0.163695 0.496033
27 8 0 3.211896 -1.291812 1.184471
28 8 0 3.957486 0.111028 -0.696944
29 14 0 5.393220 -0.613036 -0.955354
30 8 0 3.221434 1.704731 1.023012
31 8 0 1.513768 0.180598 -0.710491
32 8 0 0.200011 1.605419 3.575500
33 8 0 -1.320057 0.194632 2.029033
34 14 0 -2.503635 -0.031185 0.820488
35 8 0 -1.290234 -0.014032 -0.350806
36 8 0 -3.124023 -1.484657 1.346594
37 14 0 -2.442635 -2.977742 1.290818
38 8 0 -1.177902 -3.076087 2.322957
39 8 0 -3.325944 1.392276 1.189648
40 8 0 -3.495575 -0.187866 -0.800979
41 14 0 -5.036900 -0.725967 -1.112010
42 8 0 -1.943275 -3.259966 -0.247093
43 8 0 -2.386822 1.301487 -2.563177
44 8 0 1.958153 -1.482236 -2.720429
45 11 0 0.022843 1.639894 0.106832
46 1 0 1.955692 3.884454 -3.282496
47 1 0 -2.496210 3.830907 -2.872289
48 1 0 -3.725118 3.919075 1.244194
49 1 0 0.114724 4.142074 3.849075
50 1 0 3.370027 4.274843 0.949766
51 1 0 2.277634 -3.985329 -2.840275
52 1 0 -2.271351 -4.216189 -2.586391
53 1 0 -3.449663 -3.975641 1.680250
54 1 0 0.282206 -3.625888 4.323390
55 1 0 3.744593 -3.777490 1.306140
56 1 0 -5.992495 -0.151899 -0.127163
57 1 0 -5.452728 -0.282292 -2.470099
58 1 0 -5.175944 -2.207305 -1.063687
59 1 0 6.387285 -0.419278 0.146386
60 1 0 5.302103 -2.091841 -1.169193
61 1 0 6.025499 -0.056364 -2.188163
------
Ma:K; Mb:Not complexed
TOTAL ENERGY [HARTREE] =-7565.7726186
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.440456 0.052792 1.619015
2 14 0 2.786128 0.089864 0.448131
3 8 0 1.633868 0.040940 -0.772625
4 14 0 1.216139 -0.035085 -2.335350
5 8 0 1.840313 -1.455839 -2.891128
6 14 0 1.534001 -2.928057 -2.178295
7 8 0 -0.086573 -3.169096 -2.121155
8 14 0 -1.702340 -3.122469 -1.876447
9 8 0 -2.017763 -3.312119 -0.274758
10 14 0 -2.425199 -3.074764 1.298061
11 8 0 -1.107190 -3.157907 2.263226
12 14 0 0.313334 -2.882617 3.037219
13 8 0 1.520884 -3.170893 1.974569
14 14 0 2.706142 -2.885068 0.873380
15 8 0 3.344034 -1.396567 1.045065
16 14 0 0.259377 0.030182 2.702813
17 8 0 -1.250914 0.022328 2.099848
18 14 0 -2.479468 -0.167773 0.933791
19 8 0 -3.543753 -0.235465 -0.707105
20 14 0 -5.125638 -0.642293 -1.001288
21 8 0 0.393154 -1.336775 3.624024
22 8 0 0.331288 1.513041 3.490084
23 14 0 0.107310 3.024302 2.884754
24 8 0 1.254441 3.403066 1.742294
25 14 0 2.533214 3.152052 0.693704
26 8 0 3.133921 1.683262 0.964745
27 8 0 2.116195 -3.037326 -0.657444
28 8 0 -2.340796 -1.701965 -2.434701
29 14 0 -1.938641 -0.202406 -1.827541
30 8 0 -2.448327 1.303248 -2.394996
31 14 0 -1.958682 2.821511 -2.043684
32 8 0 -2.245042 3.111226 -0.429658
33 14 0 -2.694174 2.853493 1.152525
34 8 0 -3.207115 1.311053 1.277038
35 8 0 -0.388370 -0.046651 -2.527211
36 8 0 -1.328822 -0.282212 -0.279248
37 8 0 1.729711 1.426857 -2.961958
38 14 0 1.333836 2.922315 -2.389906
39 8 0 1.920349 3.218233 -0.864429
40 8 0 -0.321002 3.013320 -2.234915
41 8 0 -1.336475 3.118320 2.065090
42 8 0 4.104469 0.170365 -0.673188
43 14 0 5.499428 -0.615304 -0.971315
44 8 0 -3.148985 -1.599285 1.446049
45 19 0 -0.008859 1.707220 0.125340
46 1 0 1.817377 3.951388 -3.315391
47 1 0 -2.668030 3.805229 -2.868774
48 1 0 -3.742075 3.800679 1.547020
49 1 0 0.131646 4.011753 3.968712
50 1 0 3.503886 4.236655 0.878009
51 1 0 2.154683 -3.952601 -3.029974
52 1 0 -2.336132 -4.218259 -2.625025
53 1 0 -3.386541 -4.106133 1.715081
54 1 0 0.423292 -3.797859 4.182379
55 1 0 3.749966 -3.901924 1.079618
56 1 0 -6.012663 -0.041222 0.031473
57 1 0 -5.545788 -0.115604 -2.328951
58 1 0 -5.373189 -2.110711 -1.006456
59 1 0 6.469497 -0.606262 0.167987
60 1 0 5.336143 -2.050786 -1.362472
61 1 0 6.203830 0.040482 -2.114596
------
Ma:Li; Mb:Li
TOTAL ENERGY [HARTREE] =-6980.9172552
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 1.195069 -0.041189 1.621457
2 14 0 0.079125 0.146628 2.798476
3 8 0 0.224409 1.591830 3.583749
4 14 0 -0.080170 3.031287 2.821026
5 8 0 -1.643615 3.195581 2.341400
6 14 0 -2.663678 2.836994 1.098671
7 8 0 -3.374191 1.358807 1.190282
8 14 0 -2.542243 -0.044274 0.804035
9 8 0 -3.093345 -1.527488 1.325470
10 14 0 -2.286627 -2.945539 1.126897
11 8 0 -0.743256 -2.691090 1.708678
12 14 0 0.247523 -2.721185 3.051814
13 8 0 0.141437 -1.215783 3.730127
14 14 0 2.693909 0.191654 0.514738
15 8 0 3.819081 0.177751 -0.756778
16 14 0 5.242873 -0.529255 -1.183979
17 8 0 1.391898 0.278524 -0.632726
18 14 0 1.314550 0.055807 -2.277948
19 8 0 1.928716 1.423198 -2.944536
20 14 0 1.544671 2.945103 -2.405832
21 8 0 -0.097682 3.019732 -2.311914
22 14 0 -1.672876 2.804176 -1.934059
23 8 0 -1.692436 2.728091 -0.262595
24 8 0 3.349871 -1.189893 1.246079