#!/bin/sh "$AMSBIN/ams" << eor Task GeometryOptimization System Atoms Te 0.0 0.0 0.0 adf.R=2.033 O 0.832263 1.441522 -1.338695 adf.R=1.517 W 2.986355 1.852198 -1.877575 adf.R=1.992 O 4.592988 2.421572 -2.307953 adf.R=1.517 O 3.320079 0.0 -1.498269 adf.R=1.517 W 2.986355 -1.852198 -1.877575 adf.R=1.992 O 4.592988 -2.421572 -2.307953 adf.R=1.517 O 0.832263 -1.441522 -1.338695 adf.R=1.517 W 0.110873 -3.512358 -1.877575 adf.R=1.992 O -0.199351 -5.18843 -2.307953 adf.R=1.517 O -1.660039 -2.875273 -1.498269 adf.R=1.517 W -3.097227 -1.66016 -1.877575 adf.R=1.992 O -4.393637 -2.766858 -2.307953 adf.R=1.517 O -0.138188 -2.832393 -3.673406 adf.R=1.517 W -0.9257840000000001 -1.603505 -4.940062 adf.R=1.992 O -1.573703 -2.725733 -6.146116 adf.R=1.517 O 0.337856 -3.879152 0.0 adf.R=1.517 W 0.110873 -3.512358 1.877575 adf.R=1.992 O -0.199351 -5.18843 2.307953 adf.R=1.517 O 2.03101 -3.517813 -2.17147 adf.R=1.517 O 2.522018 -1.296522 -3.673406 adf.R=1.517 W 1.851568 0.0 -4.940062 adf.R=1.992 O 3.147405 0.0 -6.146116 adf.R=1.517 O 0.0 0.0 -3.954845 adf.R=1.517 W -0.9257840000000001 1.603505 -4.940062 adf.R=1.992 O -1.573703 2.725733 -6.146116 adf.R=1.517 O 2.522018 1.296522 -3.673406 adf.R=1.517 O 0.8251230000000001 1.429155 -5.840858 adf.R=1.517 O 0.8251230000000001 -1.429155 -5.840858 adf.R=1.517 O 3.190516 -2.232167 0.0 adf.R=1.517 W 2.986355 -1.852198 1.877575 adf.R=1.992 O 4.592988 -2.421572 2.307953 adf.R=1.517 O -2.38383 -1.535871 -3.673406 adf.R=1.517 O -1.650246 0.0 -5.840858 adf.R=1.517 O -1.664526 0.0 -1.338695 adf.R=1.517 W -3.097227 1.66016 -1.877575 adf.R=1.992 O -4.393637 2.766858 -2.307953 adf.R=1.517 O -2.38383 1.535871 -3.673406 adf.R=1.517 O -1.660039 2.875273 -1.498269 adf.R=1.517 W 0.110873 3.512358 -1.877575 adf.R=1.992 O -0.199351 5.18843 -2.307953 adf.R=1.517 O -0.138188 2.832393 -3.673406 adf.R=1.517 O 2.03101 3.517813 -2.17147 adf.R=1.517 O 0.337856 3.879152 0.0 adf.R=1.517 W 0.110873 3.512358 1.877575 adf.R=1.992 O -0.199351 5.18843 2.307953 adf.R=1.517 O -4.06202 0.0 -2.17147 adf.R=1.517 O -3.528372 1.646984 0.0 adf.R=1.517 W -3.097227 1.66016 1.877575 adf.R=1.992 O -4.393637 2.766858 2.307953 adf.R=1.517 O -3.528372 -1.646984 0.0 adf.R=1.517 W -3.097227 -1.66016 1.877575 adf.R=1.992 O -4.393637 -2.766858 2.307953 adf.R=1.517 O 3.190516 2.232167 0.0 adf.R=1.517 W 2.986355 1.852198 1.877575 adf.R=1.992 O 4.592988 2.421572 2.307953 adf.R=1.517 O 0.832263 1.441522 1.338695 adf.R=1.517 O 0.0 0.0 3.954845 adf.R=1.517 W -0.9257840000000001 1.603505 4.940062 adf.R=1.992 O -1.573703 2.725733 6.146116 adf.R=1.517 O -1.664526 0.0 1.338695 adf.R=1.517 O 0.832263 -1.441522 1.338695 adf.R=1.517 O -0.138188 2.832393 3.673406 adf.R=1.517 O -1.660039 2.875273 1.498269 adf.R=1.517 O 2.03101 3.517813 2.17147 adf.R=1.517 O -1.660039 -2.875273 1.498269 adf.R=1.517 O -0.138188 -2.832393 3.673406 adf.R=1.517 W -0.9257840000000001 -1.603505 4.940062 adf.R=1.992 O -1.573703 -2.725733 6.146116 adf.R=1.517 O 2.03101 -3.517813 2.17147 adf.R=1.517 O 3.320079 0.0 1.498269 adf.R=1.517 O 2.522018 -1.296522 3.673406 adf.R=1.517 W 1.851568 0.0 4.940062 adf.R=1.992 O 3.147405 0.0 6.146116 adf.R=1.517 O 2.522018 1.296522 3.673406 adf.R=1.517 O 0.8251230000000001 1.429155 5.840858 adf.R=1.517 O 0.8251230000000001 -1.429155 5.840858 adf.R=1.517 O -2.38383 -1.535871 3.673406 adf.R=1.517 O -1.650246 0.0 5.840858 adf.R=1.517 O -2.38383 1.535871 3.673406 adf.R=1.517 O -4.06202 0.0 2.17147 adf.R=1.517 End Charge -10.0 BondOrders 1 2 1.5 1 8 1.5 1 35 1.5 1 57 1.0 1 61 1.5 1 62 1.0 3 2 1.0 3 4 1.0 3 5 1.0 3 27 1.0 3 43 1.0 3 54 1.0 6 5 1.0 6 7 1.0 6 8 1.0 6 20 1.0 6 21 1.0 6 30 1.0 9 8 1.0 9 10 1.0 9 11 1.0 9 14 1.0 9 17 1.0 9 20 1.0 12 11 1.0 12 13 1.0 12 33 1.0 12 35 1.0 12 47 1.0 12 51 1.0 15 14 1.0 15 16 1.0 15 24 1.0 15 29 1.0 15 33 1.0 15 34 1.0 18 17 1.0 18 19 1.0 18 62 1.0 18 66 1.0 18 67 1.0 18 70 1.0 22 21 1.0 22 23 1.0 22 24 1.0 22 27 1.0 22 28 1.0 22 29 1.0 25 24 1.0 25 26 1.0 25 28 1.0 25 34 1.0 25 38 1.0 25 42 1.0 31 30 1.0 31 32 1.0 31 62 1.0 31 70 1.0 31 71 1.0 31 72 1.0 36 35 1.0 36 37 1.0 36 38 1.0 36 39 1.0 36 47 1.0 36 48 1.0 40 2 1.0 40 39 1.0 40 41 1.0 40 42 1.0 40 43 1.0 40 44 1.0 45 44 1.0 45 46 1.0 45 57 1.0 45 63 1.0 45 64 1.0 45 65 1.0 49 48 1.0 49 50 1.0 49 61 1.0 49 64 1.0 49 80 1.0 49 81 1.0 52 51 1.0 52 53 1.0 52 61 1.0 52 66 1.0 52 78 1.0 52 81 1.0 55 54 1.0 55 56 1.0 55 57 1.0 55 65 1.0 55 71 1.0 55 75 1.0 59 58 1.0 59 60 1.0 59 63 1.0 59 76 1.0 59 79 1.0 59 80 1.0 68 58 1.0 68 67 1.0 68 69 1.0 68 77 1.0 68 78 1.0 68 79 1.0 73 58 1.0 73 72 1.0 73 74 1.0 73 75 1.0 73 76 1.0 73 77 1.0 End End Engine ADF Basis Type TZP End XC Hybrid B3LYP End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine eor