#!/bin/sh "$AMSBIN/ams" << eor Task GeometryOptimization System Atoms W -3.740744347639871 -4.860765973182788 9.559421628667678 adf.R=1.992 Ru -0.2552407733303848 -1.770568501642106 10.98797790732166 adf.R=1.950 W -1.96488336747822 1.021104315174188 10.78073134890193 adf.R=1.992 W -5.99704524732277 -1.851388476235854 9.394660733808786 adf.R=1.992 W -2.312941223565442 -1.501346801689352 8.453442521771333 adf.R=1.992 O -2.346648806658429 -1.376585760427596 10.87395789807178 adf.R=1.517 O -2.267030226855727 0.422538389461578 8.910615223193915 adf.R=1.517 O -4.331694484188752 -1.286103962489989 8.658985310811831 adf.R=1.517 O -0.5426086264327219 -1.816316093941181 8.938052936575843 adf.R=1.517 O -2.189069320070227 -1.432503145837032 6.70607073495541 adf.R=1.517 O -5.321482217167584 -3.674616746493764 9.423853819378154 adf.R=1.517 O -6.337954132369528 -0.001084722128771623 9.995545917024677 adf.R=1.517 O -3.998031605019725 1.099602577721373 10.85944613594624 adf.R=1.517 O -0.2557904334507264 0.290720818825089 10.87654775326453 adf.R=1.517 O -7.334257083337056 -2.431713302775555 10.75154090672589 adf.R=1.517 O -0.3158551366282203 -3.799902681509892 11.16342110331424 adf.R=1.517 O -7.029909566551225 -1.884520344082719 7.976871152699062 adf.R=1.517 O -1.609876153609492 2.719526546422701 10.53002498507495 adf.R=1.517 O -4.004924512456873 -5.912392260025054 8.183116809758097 adf.R=1.517 O -2.743765154051999 -3.420188957549298 8.73795114071349 adf.R=1.517 W -5.644355992741227 0.6674388959910622 11.72395569271327 adf.R=1.992 W -1.294852853182523 -5.104237727688959 12.0117761739899 adf.R=1.992 W -4.681639557327496 -5.433794180335831 12.81424153395094 adf.R=1.992 W -6.942755547579117 -2.389618201024116 12.67349219529089 adf.R=1.992 Si -3.411914363683921 -2.157913731668417 11.88756094219006 adf.R=1.908 O -3.040360167740178 -1.815651951401232 13.46069461532723 adf.R=1.517 O -4.937299082820348 -1.62111215209199 11.53769255298366 adf.R=1.517 O -3.314587323130726 -3.788869394108536 11.64181021485488 adf.R=1.517 O -2.135407413987834 -5.67790546832181 10.28309994324539 adf.R=1.517 O -4.809102357039113 -5.863128367297837 10.90891677729339 adf.R=1.517 O -8.535004254233947 -2.75655722127262 13.30966423252106 adf.R=1.517 O -0.06158828570370591 -1.80107616508163 13.00794130525433 adf.R=1.517 O -1.233159328441782 -4.193182894178314 13.76014264496108 adf.R=1.517 O -0.1279522281396981 -6.407882471294704 12.19825174103595 adf.R=1.517 O -4.708888855588834 0.6701273253183599 13.42576858576289 adf.R=1.517 O -7.05286179740877 -0.4297008492100909 12.59848752055113 adf.R=1.517 O -2.128133908746017 0.9393358375923871 12.75430156239669 adf.R=1.517 O -6.176191711448632 -4.159841711795429 12.49506300638104 adf.R=1.517 O -6.452747335333295 2.223878209724372 11.76524998297516 adf.R=1.517 O -2.899065447188848 -6.096555513962693 12.88620736372633 adf.R=1.517 O -5.566108762884671 -6.787110270285893 13.49153452926869 adf.R=1.517 W -2.997929079958713 0.381152651836334 14.38973426669569 adf.R=1.992 W -0.9221763115322155 -2.390929860513077 14.51658536174399 adf.R=1.992 W -4.295679126951041 -2.648879650225886 15.37485814274251 adf.R=1.992 O -5.903135396993191 -2.199135240995131 14.29946153621591 adf.R=1.517 O -2.459448758172306 -2.947103051581303 15.79226033268469 adf.R=1.517 O -4.351543632547749 -4.359665110046936 14.42062960689718 adf.R=1.517 O 0.4003849881859239 -2.662760536560221 15.64679097763722 adf.R=1.517 O -1.40995646717378 -0.5194242967932708 15.04137951412227 adf.R=1.517 O -4.086836631530999 -0.7202921910315851 15.64436102911588 adf.R=1.517 O -2.909070866099468 1.852443819948387 15.33605285720794 adf.R=1.517 O -5.051950052803769 -3.086261703735651 16.89459635806922 adf.R=1.517 O 1.920889477583744 -1.918932534312854 10.96219900650479 adf.R=1.517 H 2.187031544948713 -2.821380038005708 11.23853608732976 adf.R=1.350 H 2.276922624349774 -1.819227812112487 10.05555277051314 adf.R=1.350 K -0.06491888211075614 -4.567328897088824 8.462904494707642 adf.R=2.575 K -4.737947655753709 1.526832728881091 8.093578493440196 adf.R=2.575 K 0.8143290767887692 0.8027005570271606 13.40565548571424 adf.R=2.575 K -7.558121177654836 -5.275399196342568 10.21987877142216 adf.R=2.575 K -6.740861673201588 0.3485261638473732 15.40999926551979 adf.R=2.575 K -2.193112605710253 -5.846965044937384 15.74497368844237 adf.R=2.575 End BondOrders 1 11 1.0 1 19 1.0 1 20 1.0 1 29 1.0 1 30 1.0 2 6 1.0 2 9 1.0 2 14 1.0 2 16 1.0 2 32 1.0 2 53 1.0 3 7 1.0 3 13 1.0 3 14 1.0 3 18 1.0 3 37 1.0 4 8 1.0 4 11 1.0 4 12 1.0 4 15 1.0 4 17 1.0 5 7 1.0 5 8 1.0 5 9 1.0 5 10 1.0 5 20 1.0 6 25 2.0 12 21 1.0 13 21 1.0 15 24 1.0 16 22 1.0 21 35 1.0 21 36 1.0 21 39 1.0 22 29 1.0 22 33 1.0 22 34 1.0 22 40 1.0 23 30 1.0 23 38 1.0 23 40 1.0 23 41 1.0 23 47 1.0 24 31 1.0 24 36 1.0 24 38 1.0 24 45 1.0 25 26 2.0 25 27 2.0 25 28 2.0 32 43 1.0 33 43 1.0 35 42 1.0 37 42 1.0 42 49 1.0 42 50 1.0 42 51 1.0 43 46 1.0 43 48 1.0 43 49 1.0 44 45 1.0 44 46 1.0 44 47 1.0 44 50 1.0 44 52 1.0 53 54 1.0 53 55 1.0 End End Engine ADF Basis Type TZP End SpinPolarization 0 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End AnalyticalFreq Max_CPKS_Iterations 120 End NumericalQuality Good SCF Iterations 3500 End EndEngine eor