#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
U -6.598105 -0.050088 -0.01955
U 3.506613 5.43749 0.000761
U 3.313883 -5.418198 0.021446
Nb -1.509979 2.69714 -4.277916
Nb -1.581899 -2.685 -4.273175
Nb 1.975699 -3.247368 3.317302
Nb 3.38739 -0.001247 4.664722
U -1.658824 2.959109 4.303726
Nb -3.956387 -0.024566 3.133757
Nb -4.695257 1.684628 -5.939031
Nb -7.029603 0.001223 -4.021147
Nb -4.864719999999999 1.633985 5.916857
Nb -3.882739 0.018308 -3.150224
Nb -7.128211 -0.100897 3.977651
Nb 2.059331 3.275258 -3.28829
Nb 3.479047 6.12866 -4.014129
Nb -4.817297 -1.838647 5.829119
Nb 2.162679 3.318167 3.287592
Nb 3.8489 3.399481 -6.136642
Nb 3.397391 0.003568 -4.686909
Nb 3.453718 -6.068602 4.029644
Nb 2.029105 -3.233375 -3.289034
Nb -4.722811 -1.789309 -5.839622
Nb -8.010929000000001 1.649642 -6.738921
Nb 0.807915 4.994776 -5.882831
Nb 1.066794 5.090706 5.942035
Nb 4.032919 3.355329 6.11519
Nb 3.859908 -3.352462 6.129379
Nb -8.135795 -1.873187 6.614121
Nb 0.809364 -4.931145 5.956831
Nb 3.749198 6.097718 4.007105
Nb 2.265118 7.976743 -6.514752
Nb -5.913614 -0.183698 8.548088999999999
Nb 5.298147 6.423012 -6.788477
Nb -8.188829 1.533731 6.678406
Nb -5.750119 -0.116637 -8.574501
Nb 2.29827 -7.920752 6.552919999999999
Nb 2.673049 5.345081 -8.649806999999999
Nb 3.505603 -6.057513 -3.983446
Nb 3.937484 -3.343046 -6.084582
Nb -8.031610000000001 -1.760404 -6.664910000000001
Nb 2.761389 -5.2926 8.669926999999999
Nb 3.030143 5.351346 8.658897
Nb 5.342783 -6.364193 6.742758
Nb 5.65446 6.295961 6.72263
Nb 2.690259 7.999126 6.545452
Nb 5.414842 -6.360937 -6.680938
Nb 0.880231 -4.918218 -5.932191999999999
Nb 2.366949 -7.910897 -6.514971
Nb 2.849387 -5.284664 -8.629707
O -5.366746 1.313876 -3.968504
O -3.498422999999999 -3.070683 5.344475
O 4.247923 8.126575000000001 -6.826387
H -3.332046 3.766964 -2.76094
O 2.16748 -7.18858 8.414901
O -9.192964 -0.190859 6.870432
O -5.466998 -0.209992 10.298773
O 3.841737 -3.995324 4.126824
O 2.476165 3.741444 -1.547478
H -1.329255 -4.904779000000001 -2.944616
O 4.754375 -5.890659 -8.511737999999999
O 2.703661 7.847544 -4.507053
O 4.051856 4.010751 4.122382
O 3.899709 -3.982921 -4.081085
O -4.637038 1.249538 7.802844
O 1.866719 -3.221798 5.630926
O 2.436319 -3.674652 -1.541614
O -5.391655 -1.322535 -3.907201
O 0.143209 2.855254 -3.177695
O 4.667604 -5.895397 8.569129999999999
O 2.727625 1.468499 -3.473671
O 4.458146 -1.580694 -5.802688
O 1.033738 -4.716831 -7.864536
O 4.367883 -8.059777 -6.756081
O -9.339320000000001 -3.191252 6.898735
O 2.780628 -1.41803 -3.460458
O -4.681607 -0.05292 1.436905
O -3.610813 2.978942 5.574175
O 2.077398 7.239718 -8.368499999999999
O 3.873638 4.04158 -4.127885
O 1.515387 -5.198509 3.972033
O -4.591645 -1.525573 7.740845
O 4.296031 -8.064181 6.814978999999999
O -9.053303 -0.056923 -6.925475
O 2.747773 -7.777121 -4.501487
O 0.677507 -6.875389 -6.076267
O 1.568901 -5.183392 -3.939005
O -3.389791 2.920922 -5.527771
O -7.427601 -0.058339 2.179548
O -6.320564 2.725509 -6.272311
O 1.55682 5.252588 -3.915958
O -8.316060999999999 1.296866 4.657451
O -5.479372 -1.393438 3.903986
O 2.187451 0.109925 5.966826
O 3.334307 5.660917 6.242479
O 3.32757 3.510191 -8.017882999999999
O -0.896353 -4.359724 5.549073
O 7.118035 -6.885438 -6.992771
O 4.685689 8.049227999999999 6.808327
O 7.378214 6.736923 7.049389
O -6.421993 -2.910232 6.116772
O -4.476516000000001 -1.499002 -7.748725
O -7.352651999999999 0.055721 -2.228928
O -8.275744 -1.555356 4.602856
O 0.949302 -4.72626 7.88909
O 2.509344 7.272330999999999 8.400873000000001
O 5.527927 -4.337817 6.404886
O -4.602271 0.022552 -1.459991
O 3.075219 7.852154 4.528558
O -9.226561999999999 2.937792 -7.101574
O -9.431877 2.799569 7.025711
O 3.678907 -6.154871 -2.16971
O -8.19265 -1.435074 -4.646916
O 1.869416 3.282411 -5.590095
O 1.675053 9.677350000000001 -6.686248
O -7.174723 1.293389 -8.521967999999999
O 3.714797 6.22435 -2.207541
O -6.597921 -1.905838 -0.069101
O 4.934890000000001 -4.517732 0.055707
O -6.509072 2.637862 6.22287
O -1.006381 1.716797 5.472428
O -6.67475 1.79899 0.024014
O 0.6075919999999999 -6.888208 6.104651
O 5.603606 -4.3322 -6.340904
O 3.571694 3.487857 8.010818
O -3.718396 -0.051932 -5.430667
O -6.451854 -0.133595 6.174916
O 4.495319 1.584801 5.8625
O 3.139898 -5.597524 -6.209357
H 5.67043 1.063559 -4.192075
O -0.7039299999999999 4.627782 5.594473
O 0.877542 4.779833 -7.809506
O 3.06759 -5.607736 6.252369
O 1.722767 -9.626029000000001 6.737176
O -2.600583 -1.460776 -3.086237
O -5.494694 1.245175 3.941968
O -3.833002 -0.070896 5.423444
O -2.686241 -1.514176 3.083611
O 1.191691 4.871611 7.862942
O 4.953347 5.866387 8.558006000000001
O 2.693457 -7.790205 4.543479
H -9.252649999999999 0.720634 -0.084643
O 3.396551 -3.452344 8.02284
O 2.255113 -7.180626 -8.376922
O -0.8298759999999999 -4.346182 -5.540567
O 3.027076 5.668878 -6.233545
O 2.033806 3.327129 5.610007
O -2.579865 1.456406 -3.110076
O 3.637002 -6.171069 2.215703
O 2.795272 1.487264 3.455003
O -6.328817 -0.064025 -6.205964
O 4.573346 5.957072 -8.59732
O -2.698942 1.39579 3.049062
O -7.353915 1.208361 8.470514
O 2.616748 3.767337 1.537594
O 1.789485 -9.614651 -6.704298
O -4.454772 1.282631 -7.836145999999999
O 2.729121 -1.428098 3.467914
O 0.09725399999999999 -2.811403 3.242156
O -8.174828 1.422984 -4.714221
O 0.288094 2.989928 3.156936
O -0.956921 1.588744 -5.538611
O 1.782809 5.321241 3.955672
O -7.190034 -1.517583 -8.457936999999999
O 0.581346 6.941525 -6.011905
O 2.519262 -5.02157 10.44036
O -2.219326 -4.47904 3.106015
O 2.62264 -5.017287 -10.40238
O -9.258488 -3.057468 -6.956205
O -0.992641 -1.605257 -5.542546
O 5.550301 6.427846 4.687723
O 5.238367 6.535205 -4.744325
O 4.413165 1.65874 -5.886276
O 2.377186 5.07526 -10.411226
O 2.23475 0.051174 -6.024305
O 7.04514 -6.884449 7.067268
O 1.938215 6.416243 0.091891
O 2.763513 5.089907 10.427634
O 3.490065 -3.445752 -7.979724
O 5.23694 -6.479849 4.697568
O 5.743189 4.272414 6.396497
O 5.074181 4.454043 -0.09650300000000001
O 2.190983 9.729156 6.725794
O 0.9468209999999999 7.047947 6.077021999999999
O -1.069724 -1.604739 5.531301
O 5.292774 -6.471399 -4.637723
O 5.497353 4.403809 -6.457347
O -2.179647 -4.450719 -3.102572
O 1.704612 -6.317768 -0.012455
O 6.988435 6.948087 -7.157151
O 3.950966 6.188841 2.192541
H -1.375062 -4.955391 2.986173
O 2.393464 -3.697605 1.575277
O 4.370581 -1.591567 5.852653
O 1.940388 -3.214143 -5.603482
O 5.36382 0.078051 3.811714
O -7.315821 -1.606816 8.422534000000001
O -0.896576 4.417511 -5.378185
O -3.431 -3.044989 -5.329939
O -2.352587 4.288556000000001 3.187641
O 0.150542 -2.798306999999999 -3.221623
O -6.348408 -2.832735 -6.127302
O -5.297244 -0.171913 -10.322898
Nb -1.646915 -2.710683 4.276938
O 4.795461 7.326303 -0.060373
H 5.709007 7.061593 -0.27795
O 4.518411 -7.366779 0.010375
H 3.92687 -8.088818 -0.274994
O -8.897069 -0.187677 -0.05934
H 5.726369 0.896667 4.20344
O -2.582907 4.268858 -3.135719
O 5.354365999999999 0.215953 -3.821917
END

SOLVATION
    Surf Esurf
    Solvent name=Water cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE -39.0

BASIS
type TZP
core Small
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

GEOMETRY
END

NOPRINT LOGFILE

eor









