AMS 2023.101 r111868 2023-03-31 2024-06-21T10:23:46.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 5192.565494 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Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 3152.69884422 10139.43618985 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms W -3.487485043561554 -7.868299766090241 0.4830347055102078 adf.R=1.992 W -7.181034618457016 1.539295081485895 2.537948254731015 adf.R=1.992 W -4.110285463040483 -7.952064537482775 -4.500387399341764 adf.R=1.992 W -6.558234198978088 1.623059852878433 7.521370359582974 adf.R=1.992 W -6.080448957866084 -9.014284542483358 -2.020092902324571 adf.R=1.992 W -4.588070704152493 2.685279857879018 5.041075862565791 adf.R=1.992 W -7.06648767779819 -6.751556188597291 0.7154883696572181 adf.R=1.992 W -3.602031984220388 0.4225515039929497 2.305494590584001 adf.R=1.992 W -1.592147117862517 -6.726649842685308 -1.94683578419289 adf.R=1.992 W -9.076372544156051 0.3976451580809692 4.967818744434121 adf.R=1.992 W -2.995545861385982 -4.433855501107481 -4.569588679736953 adf.R=1.992 W -7.672973799138375 -1.89514919315252 7.590571642107852 adf.R=1.992 W -7.299336692289602 -6.875210110186154 -4.327533746485429 adf.R=1.992 W -3.369182969728972 0.5462054255818148 7.348516706726651 adf.R=1.992 W -3.753792520553073 -2.387790724789607 -1.971988940627983 adf.R=1.992 W -6.914727141465495 -3.94121395981474 4.992971900869215 adf.R=1.992 W -8.316718203904662 -4.571374987932481 -1.571884356239308 adf.R=1.992 W -2.351801458113917 -1.757629696671867 4.592867316480523 adf.R=1.992 W -6.139384748889232 -3.312590558597373 -4.305078035578684 adf.R=1.992 W -4.529134913129342 -3.016414126006974 7.326060995819903 adf.R=1.992 Tc -5.958638019604762 -3.646067109941923 0.5994192610500615 adf.R=1.967 Tc -4.709881642413816 -2.682937574662422 2.42156369919116 adf.R=1.967 Si -4.894369070337371 -5.720025454605902 -1.89786229463311 adf.R=2.48 Si -5.774150591681206 -0.6089792299984449 4.918845254874339 adf.R=2.48 O -3.830138209216537 -1.155915094900219 1.376329138907549 adf.R=1.72 O -7.348607624063093 2.51218025238157 8.814617570198152 adf.R=1.72 O -3.241237209138807 -9.092242008678587 1.598204373912884 adf.R=1.72 O -5.425556827605541 0.9521143820983036 2.037233566251072 adf.R=1.72 O -4.582197031935721 -4.417974100592445 -2.845172890490899 adf.R=1.72 O -6.838381452802038 -5.17308958970413 1.644653821333672 adf.R=1.72 O -7.071002165974181 -2.441271816186305 -5.439039964698585 adf.R=1.72 O -6.443403920391241 -2.17054429264737 1.714786758605317 adf.R=1.72 O -4.225115741627337 -4.158460391956972 1.306196201635904 adf.R=1.72 O -8.567742710733885 -5.915211824887799 -0.202605013459634 adf.R=1.72 O -2.100776951284688 -0.4137928597165454 3.223587973700861 adf.R=1.72 O -2.691716725082998 -6.708953723126964 1.565697649296701 adf.R=1.72 O -7.976802936935579 0.3799490385226216 1.455285310944525 adf.R=1.72 O -0.1927626656342927 -7.507259973060412 -2.695647561102222 adf.R=1.72 O -10.4757569963843 1.178255288456065 5.716630521343445 adf.R=1.72 O -7.054027912610598 -7.987473243011159 -0.7774293686385206 adf.R=1.72 O -3.614491749407982 1.658468558406823 3.798412328879754 adf.R=1.72 O -5.201551837747736 -1.976124251572093 -3.457560583870458 adf.R=1.72 O -5.466967824270839 -4.35288043303225 6.478543544111674 adf.R=1.72 O -8.161172019709998 -6.016822377647679 -2.841581561441449 adf.R=1.72 O -2.507347642308583 -0.3121823069566616 5.862564521682669 adf.R=1.72 O -7.46612592273752 -8.48115126327224 -3.36621174834119 adf.R=1.72 O -3.202393739281059 2.152146578667893 6.387194708582414 adf.R=1.72 O -7.448723392219204 3.191525220878971 1.509844751850795 adf.R=1.72 O -3.597517496044393 -3.887732868418033 8.460022924939816 adf.R=1.72 O -5.045724015978095 -9.409137070924114 -3.620663506459231 adf.R=1.72 O -5.622795646040487 3.080132386319767 6.641646466700451 adf.R=1.72 O -4.599524500888193 -8.855757633373488 -0.9824616531715546 adf.R=1.72 O -6.068995161130374 2.526752948769147 4.003444613412777 adf.R=1.72 O -8.626040285175369 -7.03273742843089 -5.388371607755855 adf.R=1.72 O -2.042479376843208 0.7037327438265447 8.40935456799706 adf.R=1.72 O -8.671264696380796 1.917793147397676 3.863411769488147 adf.R=1.72 Na -8.655841626434551 -1.821458299351783 2.112376725348967 adf.R=2.250 O -2.553270707785332 -3.247073951284299 -1.025813489657449 adf.R=1.72 O -8.115248952739016 -3.081930742975707 4.046796452028349 adf.R=1.72 O -7.776214243683388 -3.345099928114349 -0.2862626880613167 adf.R=1.72 O -2.892305418335191 -2.983904756489993 3.307245648302542 adf.R=1.72 O -9.954928403156266 -4.062536119758206 -1.790976381726626 adf.R=1.72 O -0.7135912588623095 -2.266468564846142 4.811959341967839 adf.R=1.72 O -3.742491653409342 -6.163869862714957 -5.066191393192068 adf.R=1.72 O -6.926028008609231 -0.1651348218893858 8.087174353433292 adf.R=1.72 O -6.680424027460349 -5.147860524248892 -4.804148083100146 adf.R=1.72 O -3.988095634558226 -1.181144160355455 7.825131043341361 adf.R=1.72 O -1.858460825452362 -4.23795566120826 -5.817958193969654 adf.R=1.72 O -8.81005883656621 -2.091049023396083 8.838941154210872 adf.R=1.72 O -5.88626914554977 -7.613526292027458 -5.359961869186921 adf.R=1.72 O -4.782250516468807 1.284521607423114 8.380944829428143 adf.R=1.72 O -1.947675403147294 -5.383502251894373 -3.275054006959747 adf.R=1.72 O -8.720844258871288 -0.9455024327099721 6.296036967200974 adf.R=1.72 O -5.242962834413034 -7.281119066702656 0.983749393990154 adf.R=1.72 Na -2.012678035584029 -4.507546385252564 0.9086062348922554 adf.R=2.250 O -3.595267435175333 -6.257364979044264 -1.114321528847745 adf.R=1.72 O -7.073252226843236 -0.07163970556007859 4.135304489088965 adf.R=1.72 O -4.579846687291155 -3.723388757438141 -5.385173723975605 adf.R=1.72 O -6.08867297472742 -2.605615927166204 8.406156684216825 adf.R=1.72 O -6.06645355253112 -5.277743172023461 -0.8783195726850548 adf.R=1.72 O -4.602066109487457 -1.051261512580887 3.899302532926283 adf.R=1.72 O -5.48387790803777 -6.927493391221056 -2.869035667568961 adf.R=1.72 O -5.184641753980801 0.5984887066167069 5.890018627810182 adf.R=1.72 O -6.643739027695116 -10.62985646663981 -1.686577510834586 adf.R=1.72 O -4.024780634323463 4.300851782035467 4.707560471075801 adf.R=1.72 O -7.396761328729754 -3.534651211525736 -2.896922750182948 adf.R=1.72 O -3.271758333288825 -2.794353473078608 5.91790571042417 adf.R=1.72 O -2.736747280929805 -2.825180795037011 -3.667843436064235 adf.R=1.72 O -7.931772371748634 -3.503823888895825 6.688826392796774 adf.R=1.72 O -6.086322630082859 -1.911030584011894 5.866155850732119 adf.R=1.72 O -3.319912037955481 -8.841184936985909 -5.793634609956928 adf.R=1.72 O -0.8107709287557201 -5.661803958129588 -0.7536948315610914 adf.R=1.72 O -9.857748733262852 -0.6672007264747593 3.774677791802311 adf.R=1.72 O -5.185456276644935 -2.483623870332199 -0.7750937506014919 adf.R=1.72 O -5.483063385373646 -3.845380814272148 3.796076710842716 adf.R=1.72 O -3.227904180870848 -0.7468708898793888 -1.903933438766355 adf.R=1.72 O -7.440615481147738 -5.58213379472496 4.924916399007581 adf.R=1.72 O -7.925935753042781 -7.706514162272251 1.910833514649012 adf.R=1.72 O -2.742583908975799 1.377509477667911 1.110149445592208 adf.R=1.72 O -2.784386948123176 -7.845200627576595 -3.24791985277078 adf.R=1.72 O -7.884132713895406 1.516195942972236 6.268902813012001 adf.R=1.72 O -1.627843209509134 -8.14001499831506 -0.5873694682643174 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 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cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine NOSYM -14 4 SCF CONVERGED 5192.565494 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106.841742 107.479903 107.686727 108.666974 108.846089 121.492733 121.602355 122.263326 122.588501 122.838498 122.872014 123.177473 123.307437 123.360885 123.469158 124.123280 124.178340 124.392042 124.658596 124.838435 124.962818 125.038338 125.231664 125.572753 125.605275 125.717370 125.973475 126.238311 126.344277 126.533714 126.798910 127.144432 127.266526 127.446998 127.559813 127.900170 127.999938 128.104064 128.164726 128.270696 128.496773 128.522777 128.908542 128.921001 129.036046 129.148291 129.169561 129.327325 129.344837 129.631829 129.770884 129.970976 130.184424 130.239219 130.346400 130.499185 130.630126 130.738634 130.888593 130.975328 131.010724 131.118695 131.199112 131.342997 131.368031 131.549016 131.628140 131.776220 131.931493 132.087646 132.283258 132.420220 132.468345 132.486310 132.517488 132.639851 132.712806 132.762683 132.858550 133.009253 133.101488 133.337841 133.423158 133.499577 133.509628 133.705373 133.769918 133.954301 134.120058 134.336555 134.358907 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980.778778 982.427650 983.156346 984.752372 985.081349 105119.020687 105120.767655 105133.615361 105135.533631 105144.458747 105144.610174 105146.565169 105147.472147 105160.478662 105161.989118 105163.220662 105163.436826 105167.388664 105169.053109 105171.860046 105172.696574 105177.836667 105180.923055 105183.579100 105186.466962 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -32.64569080 -888.334918 -14 GEOMETRY CONVERGED 0.00000000093114 0.00308820879713 0.00110762633757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B 1.0748 1.0745 1.0747 1.0744 1.0646 1.0646 1.0647 1.0647 1.0636 1.0635 1.0634 1.0633 1.0683 1.0680 1.0686 1.0682 1.0742 1.0741 1.0742 1.0742 1.0645 1.0645 1.0644 1.0644 1.0621 1.0621 1.0622 1.0622 1.0734 1.0719 1.0737 1.0721 1.0656 1.0648 1.0658 1.0649 1.0646 1.0639 1.0647 1.0640 0.2072 0.1809 0.2060 0.1796 0.1731 0.1729 0.1729 0.1727 0.9788 0.9804 0.9786 0.9786 0.9777 0.9777 0.9657 0.9657 0.9494 0.9494 0.9782 0.9798 0.9795 0.9795 0.9900 0.9873 0.9914 0.9887 0.9703 0.9698 0.9705 0.9700 0.9807 0.9807 0.9804 0.9804 0.9777 0.9777 0.9776 0.9776 0.9665 0.9666 0.9665 0.9666 0.9720 0.9721 0.9719 0.9720 0.9659 0.9660 0.9660 0.9661 0.9700 0.9701 0.9700 0.9700 0.9777 0.9777 0.9796 0.9796 0.9700 0.9700 0.9699 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