AMS 2023.101 r111868 2023-03-31 2024-06-21T10:37:47.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 5192.565494 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 3144.33026432 10141.03173520 Water DFT PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms W 2.10150036 2.88676682 3.72051496 adf.R=1.992 W -2.10150036 -2.88676682 -3.72051496 adf.R=1.992 W 0.72315083 0.2155116 7.74468461 adf.R=1.992 W -0.72315083 -0.2155116 -7.74468461 adf.R=1.992 W -0.7285039 2.81446159 6.228151 adf.R=1.992 W 0.7285039 -2.81446159 -6.228151 adf.R=1.992 W -1.48739992 2.72077214 2.62385966 adf.R=1.992 W 1.48739992 -2.72077214 -2.62385966 adf.R=1.992 W 3.47989171 0.26524545 5.14445496 adf.R=1.992 W -3.47989171 -0.26524545 -5.14445496 adf.R=1.992 W 1.47567216 -2.83950574 5.81444909 adf.R=1.992 W -1.47567216 2.83950574 -5.81444909 adf.R=1.992 W -2.48778013 -0.01770995 6.74715163 adf.R=1.992 W 2.48778013 0.01770995 -6.74715163 adf.R=1.992 W 0.93984417 -2.87584404 2.46476098 adf.R=1.992 W -0.93984417 2.87584404 -2.46476098 adf.R=1.992 W -3.27826959 -0.12775506 3.10032542 adf.R=1.992 W 3.27826959 0.12775506 -3.10032542 adf.R=1.992 W -1.68076932 -3.06371969 4.72013184 adf.R=1.992 W 1.68076932 3.06371969 -4.72013184 adf.R=1.992 Tc -0.70988099 -0.02797449 0.97318687 adf.R=1.967 Tc 0.70988099 0.02797449 -0.97318687 adf.R=1.967 Si 0.14508483 0.0367746 4.28003245 adf.R=2.48 Si -0.14508483 -0.0367746 -4.28003245 adf.R=2.48 O 1.26816189 -1.94344707 -0.96414956 adf.R=1.72 O -1.38365022 -0.0603073 -9.36559971 adf.R=1.72 O 2.65683006 4.61167562 3.7187878 adf.R=1.72 O -0.39748639 -2.99424715 -2.84759831 adf.R=1.72 O 0.18174979 -1.60284848 4.30191226 adf.R=1.72 O -1.26816189 1.94344707 0.96414956 adf.R=1.72 O -2.85538631 -4.25520286 5.05720723 adf.R=1.72 O -1.15297575 -0.4969279 -0.82680357 adf.R=1.72 O 1.15297575 0.4969279 0.82680357 adf.R=1.72 O -3.18532669 1.77594766 2.76698717 adf.R=1.72 O 3.18532669 -1.77594766 -2.76698717 adf.R=1.72 O 2.94242919 2.43894834 2.22325513 adf.R=1.72 O -2.94242919 -2.43894834 -2.22325513 adf.R=1.72 O 4.81352494 0.23139316 6.30575783 adf.R=1.72 O -4.81352494 -0.23139316 -6.30575783 adf.R=1.72 O -1.59003742 2.86077609 4.55422592 adf.R=1.72 O 1.59003742 -2.86077609 -4.55422592 adf.R=1.72 O -0.7534183800000001 -3.81188823 3.31862451 adf.R=1.72 O 0.7534183800000001 3.81188823 -3.31862451 adf.R=1.72 O -3.18571765 0.28410493 4.98379273 adf.R=1.72 O 3.18571765 -0.28410493 -4.98379273 adf.R=1.72 O -2.35055679 1.84990774 6.90264932 adf.R=1.72 O 2.35055679 -1.84990774 -6.90264932 adf.R=1.72 O -2.65683006 -4.61167562 -3.7187878 adf.R=1.72 O 2.85538631 4.25520286 -5.05720723 adf.R=1.72 O 0.07778315 2.04559613 7.82412646 adf.R=1.72 O -0.07778315 -2.04559613 -7.82412646 adf.R=1.72 O 0.87386082 3.03094256 5.40322074 adf.R=1.72 O -0.87386082 -3.03094256 -5.40322074 adf.R=1.72 O -3.94219342 -0.27405879 7.60114313 adf.R=1.72 O 3.94219342 0.27405879 -7.60114313 adf.R=1.72 O -3.59544519 -2.18564033 -4.99925723 adf.R=1.72 Na -3.29981613 -0.18031174 -1.50918683 adf.R=2.250 O 2.34858307 -1.846195 2.29113247 adf.R=1.72 O -2.34858307 1.846195 -2.29113247 adf.R=1.72 O -2.66316573 -0.47086083 1.38199973 adf.R=1.72 O 2.66316573 0.47086083 -1.38199973 adf.R=1.72 O -4.97133472 -0.38754935 2.86223188 adf.R=1.72 O 4.97133472 0.38754935 -2.86223188 adf.R=1.72 O 0.82775497 -1.60667782 7.17747172 adf.R=1.72 O -0.82775497 1.60667782 -7.17747172 adf.R=1.72 O -2.11663687 -1.78214759 6.161521 adf.R=1.72 O 2.11663687 1.78214759 -6.161521 adf.R=1.72 O 2.3814088 -3.89959471 6.78687801 adf.R=1.72 O -2.3814088 3.89959471 -6.78687801 adf.R=1.72 O -1.18873548 -0.24965569 8.113337120000001 adf.R=1.72 O 1.18873548 0.24965569 -8.113337120000001 adf.R=1.72 O 2.7969501 -1.51290702 5.40208729 adf.R=1.72 O -2.7969501 1.51290702 -5.40208729 adf.R=1.72 O 0.39748639 2.99424715 2.84759831 adf.R=1.72 Na 3.29981613 0.18031174 1.50918683 adf.R=2.250 O 1.59504312 0.69827355 4.05558773 adf.R=1.72 O -1.59504312 -0.69827355 -4.05558773 adf.R=1.72 O -0.27608742 -3.6107317 5.94290232 adf.R=1.72 O 0.27608742 3.6107317 -5.94290232 adf.R=1.72 O -0.8909852 0.45904557 3.11508201 adf.R=1.72 O 0.8909852 -0.45904557 -3.11508201 adf.R=1.72 O -0.47115709 0.5523482 5.73024162 adf.R=1.72 O 0.47115709 -0.5523482 -5.73024162 adf.R=1.72 O -1.07774949 4.39807441 6.86752476 adf.R=1.72 O 1.07774949 -4.39807441 -6.86752476 adf.R=1.72 O -2.67750416 -1.87129871 3.62566381 adf.R=1.72 O 2.67750416 1.87129871 -3.62566381 adf.R=1.72 O 1.71797477 -3.66190249 4.16129796 adf.R=1.72 O -1.71797477 3.66190249 -4.16129796 adf.R=1.72 O -0.18174979 1.60284848 -4.30191226 adf.R=1.72 O 1.38365022 0.0603073 9.36559971 adf.R=1.72 O 4.33276549 -0.04115428 3.61254223 adf.R=1.72 O -4.33276549 0.04115428 -3.61254223 adf.R=1.72 O -0.27302156 -1.87625065 1.45423015 adf.R=1.72 O 0.27302156 1.87625065 -1.45423015 adf.R=1.72 O 1.31227176 -4.24449026 1.48398902 adf.R=1.72 O -1.31227176 4.24449026 -1.48398902 adf.R=1.72 O -2.0565416 4.3144518 2.15941496 adf.R=1.72 O 2.0565416 -4.3144518 -2.15941496 adf.R=1.72 O 2.2113237 0.62205119 6.76582363 adf.R=1.72 O -2.2113237 -0.62205119 -6.76582363 adf.R=1.72 O 3.59544519 2.18564033 4.99925723 adf.R=1.72 End Charge -14.0 BondOrders 1 36 1.0 1 52 1.0 1 74 1.0 1 76 1.0 2 28 1.0 2 37 1.0 2 53 1.0 2 77 1.0 3 50 1.0 3 64 1.0 3 70 1.0 3 82 1.0 3 91 1.0 3 100 1.0 4 26 1.0 4 51 1.0 4 65 1.0 4 71 1.0 4 83 1.0 4 101 1.0 5 40 1.0 5 46 1.0 5 50 1.0 5 52 1.0 5 82 1.0 5 84 1.0 6 41 1.0 6 47 1.0 6 51 1.0 6 53 1.0 6 83 1.0 6 85 1.0 7 30 1.0 7 34 1.0 7 40 1.0 7 74 1.0 7 80 1.0 7 98 1.0 8 25 1.0 8 28 1.0 8 35 1.0 8 41 1.0 8 81 1.0 8 99 1.0 9 38 1.0 9 72 1.0 9 76 1.0 9 92 1.0 9 100 1.0 9 102 1.0 10 39 1.0 10 56 1.0 10 73 1.0 10 77 1.0 10 93 1.0 10 101 1.0 11 29 1.0 11 64 1.0 11 68 1.0 11 72 1.0 11 78 1.0 11 88 1.0 12 65 1.0 12 69 1.0 12 73 1.0 12 79 1.0 12 89 1.0 12 90 1.0 13 44 1.0 13 46 1.0 13 54 1.0 13 66 1.0 13 70 1.0 13 82 1.0 14 45 1.0 14 47 1.0 14 55 1.0 14 67 1.0 14 71 1.0 14 83 1.0 15 29 1.0 15 42 1.0 15 58 1.0 15 88 1.0 15 94 1.0 15 96 1.0 16 43 1.0 16 59 1.0 16 89 1.0 16 90 1.0 16 95 1.0 16 97 1.0 17 34 1.0 17 44 1.0 17 60 1.0 17 62 1.0 17 86 1.0 18 35 1.0 18 45 1.0 18 61 1.0 18 63 1.0 18 87 1.0 19 29 1.0 19 31 1.0 19 42 1.0 19 66 1.0 19 78 1.0 19 86 1.0 20 43 1.0 20 49 1.0 20 67 1.0 20 79 1.0 20 87 1.0 20 90 1.0 21 30 1.0 21 32 1.0 21 33 1.0 21 60 1.0 21 80 1.0 21 94 1.0 22 25 1.0 22 32 1.0 22 33 1.0 22 61 1.0 22 81 1.0 22 95 1.0 23 29 1.0 23 76 1.0 23 80 1.0 23 82 1.0 24 77 1.0 24 81 1.0 24 83 1.0 24 90 1.0 27 1 1.0 48 2 1.0 56 2 1.0 57 32 1.0 57 37 1.0 57 59 1.0 57 60 1.0 57 93 1.0 75 33 1.0 75 36 1.0 75 58 1.0 75 61 1.0 75 92 1.0 102 1 1.0 End End Engine ADF Basis Type TZP End XC GGA PBE 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 C(I) -14 SCF CONVERGED 5192.565494 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