mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-11-03 20:54:08 +01:00
513 lines
28 KiB
Plaintext
513 lines
28 KiB
Plaintext
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#START_PACKET
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#CYCLE_ID: 13
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#SLATER_MATRIX_DIM: 21
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#NUPDATES: 3
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(01,01) -0.123240642249584E+00 0.311919238733319E+02
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(01,02) 0.150952935218811E+00 0.391211616261786E+02
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(01,03) 0.871514901518822E-01 0.230468185418855E+02
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(01,04) -0.150895461440086E+00 0.385544395586345E+02
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(01,05) -0.871202647686005E-01 0.233591113858616E+02
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(01,06) -0.123183816671371E+00 -0.312005871898339E+02
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(01,07) 0.100359566509724E+00 -0.751758654676229E+00
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(01,08) -0.135056734085083E+00 -0.440356424219148E+01
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(01,09) -0.744080543518066E-01 -0.157135293238612E+01
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(01,10) -0.120210982859135E+00 0.311608268850865E+01
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(01,11) -0.757721215486526E-01 0.269147143852639E+01
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(01,12) 0.525853671133518E-01 -0.295675853033276E+01
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(01,13) 0.102125488221645E+00 0.695722472661512E+01
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(01,14) -0.307190138846636E-01 -0.656548036745546E+01
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(01,15) 0.202103536576033E-01 0.357345834272637E+01
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(01,16) -0.211704343557358E+00 -0.127226560851769E+00
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(01,17) -0.152789223939180E-01 0.211510373691347E+01
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(01,18) -0.396802611649036E-01 0.225402683839516E+01
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(01,19) 0.156803593039513E+00 0.138095041843308E+00
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(01,20) 0.273103892803192E+00 0.144755926374198E+00
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(01,21) -0.666790679097176E-01 -0.129650521353452E+01
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(02,01) -0.383377403020859E+00 0.748881862107261E+02
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(02,02) 0.469519078731537E+00 0.913799202443389E+02
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(02,03) -0.271040737628937E+00 0.511079244308798E+02
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(02,04) 0.469401627779007E+00 0.908925159786654E+02
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(02,05) -0.271042704582214E+00 0.524296869618370E+02
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(02,06) 0.383267551660538E+00 -0.743781724291279E+02
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(02,07) 0.116775326430798E+00 -0.308858192791382E+01
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(02,08) -0.936452969908714E-01 -0.883914805747968E+01
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(02,09) 0.369134694337845E-01 -0.251520306199258E+01
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(02,10) -0.204805508255959E-01 0.120501905090525E+02
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(02,11) -0.173394829034805E-01 0.968749784123027E+01
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(02,12) -0.197960838675499E+00 -0.128360153025071E+02
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(02,13) 0.962643101811409E-01 0.124602848636645E+02
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(02,14) 0.274471193552017E+00 -0.108315097729706E+02
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(02,15) 0.145023554563522E+00 0.538637730088244E+01
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(02,16) -0.179225616157055E-01 -0.155954216668878E+01
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(02,17) 0.136946782469749E+00 0.733071759611877E+01
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(02,18) -0.174913182854652E+00 0.106785970043980E+02
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(02,19) -0.128193218261003E-01 -0.526404570077434E+00
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(02,20) 0.225567314773798E-01 0.126274276019119E+01
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(02,21) -0.171542761381716E-02 -0.176385334707397E+01
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(03,01) -0.109934650361538E+00 0.981074335673308E+01
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(03,02) 0.393143796827644E-03 0.142283742204400E+02
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(03,03) 0.155300989747047E+00 0.106061203769129E+02
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(03,04) -0.378105294657871E-03 0.142205894966935E+02
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(03,05) 0.154906913638115E+00 0.106658385090178E+02
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(03,06) 0.109414055943489E+00 -0.999705856360834E+01
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(03,07) 0.162110984325409E+00 -0.235530921594611E+01
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(03,08) -0.104241691529751E+00 -0.397822961500586E+01
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(03,09) -0.199010908603668E+00 -0.615755307417915E+00
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(03,10) -0.178463548421860E+00 0.302954990045915E+01
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(03,11) 0.115249522030354E+00 0.260774312202084E+01
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(03,12) -0.751317143440247E-01 -0.324474908269315E+01
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(03,13) -0.180085301399231E-01 0.506349143477028E+01
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(03,14) 0.776397660374641E-01 -0.403331084954255E+01
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(03,15) -0.162087708711624E+00 0.216159755322281E+01
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(03,16) 0.115154005587101E+00 -0.356236831434911E+00
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(03,17) -0.111836232244968E+00 0.229287231445069E+01
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(03,18) 0.215133726596832E+00 0.345423911992016E+01
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(03,19) -0.165389522910118E+00 -0.522840315767084E-01
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(03,20) -0.160914268344641E-01 -0.798660202084652E+00
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(03,21) -0.184740740805864E-01 -0.669484792656382E-01
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(04,01) -0.505007863044739E+00 -0.509168796576331E+00
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(04,02) -0.618503987789154E+00 -0.626061168716399E+00
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(04,03) 0.357068866491318E+00 0.106282405724139E+00
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(04,04) 0.618444144725800E+00 0.187208027678628E+00
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(04,05) -0.357080936431885E+00 -0.361241794759462E+00
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(04,06) -0.504969716072083E+00 -0.152171018401898E+00
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(04,07) 0.778413712978363E-01 0.786005474778943E-02
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(04,08) 0.487910546362400E-01 0.335536466772946E-01
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(04,09) -0.115782171487808E-01 0.204150929795949E-01
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(04,10) -0.530001707375050E-01 -0.431873457736125E-01
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(04,11) 0.214109313674271E-02 -0.266642681570363E-01
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(04,12) -0.194653034210205E+00 0.354230568719380E-01
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(04,13) -0.116052091121674E+00 -0.662672792520103E-01
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(04,14) -0.260605067014694E+00 0.541727654659900E-01
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(04,15) -0.137633457779884E+00 -0.215053141567270E-01
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(04,16) 0.422291792929173E-01 -0.313441408257335E-02
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(04,17) 0.133351176977158E+00 -0.360061392608368E-01
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(04,18) -0.170262515544891E+00 -0.364432600501005E-01
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(04,19) -0.304439514875412E-01 -0.281329679904227E-02
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(04,20) 0.533868409693241E-01 0.147042058872862E-01
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(04,21) 0.596583448350430E-02 0.983501095240267E-02
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(05,01) -0.947399914264679E+00 -0.515300150381945E+00
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(05,02) 0.440122239524499E-04 -0.414148002449120E+00
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(05,03) -0.133992493152618E+01 -0.483927352922599E+00
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(05,04) 0.392828042095061E-04 -0.414236968594294E+00
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(05,05) 0.134024262428284E+01 0.892894843202583E-02
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(05,06) -0.947782099246979E+00 0.163447351211741E+00
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(05,07) -0.155572161078453E+00 -0.263796606276840E-01
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(05,08) -0.790303274989128E-01 -0.422167712445766E-01
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(05,09) -0.178044617176056E+00 -0.244456092073667E-01
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(05,10) 0.141150355339050E+00 0.343720228179847E-01
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(05,11) -0.857104435563087E-01 0.188162844929908E-01
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(05,12) 0.108973577618599E+00 -0.227730288498809E-01
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(05,13) 0.100100971758366E-01 0.389866683213947E-01
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(05,14) 0.567631311714649E-01 -0.313257678215315E-01
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(05,15) -0.203381881117821E+00 0.166784616908835E-01
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(05,16) 0.391849316656590E-01 -0.748798889931418E-02
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(05,17) 0.140034869313240E+00 0.141492354958890E-01
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(05,18) -0.172185719013214E+00 0.166134715418269E-01
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(05,19) 0.583750754594803E-01 -0.569910669664292E-02
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(05,20) -0.916111283004284E-03 -0.139449114927599E-01
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(05,21) -0.292119309306145E-01 -0.277054057678700E-02
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(06,01) -0.351941259577870E-02 0.320422300739978E+02
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(06,02) -0.429157400503755E-02 0.396796238151428E+02
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(06,03) 0.200041988864541E-02 0.225744499599300E+02
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(06,04) 0.343890837393701E-02 0.385319291283625E+02
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(06,05) -0.242624944075942E-02 0.228620731935291E+02
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(06,06) -0.279381335712969E-02 -0.315787444812651E+02
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(06,07) 0.133628234267235E+00 -0.201688119637744E+01
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(06,08) 0.164535552263260E+00 -0.691868674131645E+01
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(06,09) -0.303669814020395E-01 -0.337527478391271E+01
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(06,10) 0.335082374513149E-01 0.737932786002596E+01
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(06,11) -0.115301951766014E+00 0.532046905755991E+01
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(06,12) -0.643811970949173E-01 -0.704646020919806E+01
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(06,13) 0.168905649334192E-01 0.116798006516197E+02
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(06,14) -0.131173312664032E+00 -0.103900446585121E+02
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(06,15) -0.228150542825460E-01 0.367492551215626E+01
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(06,16) -0.140278100967407E+00 0.541292498306359E+00
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(06,17) 0.121666260063648E+00 0.688933313780047E+01
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(06,18) -0.169033091515303E-01 0.643920432296654E+01
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(06,19) 0.515771955251694E-01 0.640069090766210E+00
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(06,20) -0.180635631084442E+00 -0.275193635264416E+01
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(06,21) 0.195857465267181E+00 -0.188561818645725E+01
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(07,01) -0.520476046949625E-02 0.236539170987535E+02
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(07,02) 0.580822164192796E-02 0.295003969224203E+02
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(07,03) -0.399843230843544E-02 0.174888381981832E+02
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(07,04) 0.576473958790302E-02 0.294531380129501E+02
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(07,05) -0.271833199076355E-02 0.175044078873038E+02
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(07,06) 0.426918268203735E-02 -0.241830822724836E+02
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(07,07) 0.147665038704872E+00 0.314282931518621E+01
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(07,08) -0.117447517812252E+00 0.403784215759159E+01
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(07,09) 0.147420719265938E+00 0.169155742879292E+01
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(07,10) 0.135893806815147E+00 -0.554066860884136E+01
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(07,11) 0.422651544213295E-01 -0.525713150347206E+01
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(07,12) -0.695310905575752E-01 0.394727380633284E+01
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(07,13) -0.168554261326790E-01 -0.641137465954821E+01
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(07,14) 0.921243280172348E-01 0.423388578775427E+01
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(07,15) 0.117380328476429E+00 0.306527904979264E-01
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(07,16) 0.138013571500778E+00 0.202300380704869E+01
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(07,17) -0.623580329120159E-01 -0.459569791294739E+01
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(07,18) -0.136343047022820E+00 -0.468425326686841E+01
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(07,19) 0.131682857871056E+00 0.121902516832242E+01
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(07,20) -0.132132634520531E+00 -0.707896318054816E+00
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(07,21) 0.119739077985287E+00 0.441694177169657E+00
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(08,01) -0.241280291229486E-01 -0.964925469634583E+02
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(08,02) 0.295925457030535E-01 -0.118149667679186E+03
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(08,03) 0.161907169967890E-01 -0.672201839913842E+02
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(08,04) -0.280807800590992E-01 -0.117411734713197E+03
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(08,05) -0.170978084206581E-01 -0.686625184338945E+02
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(08,06) -0.229465700685978E-01 0.961995663618476E+02
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(08,07) 0.170763313770294E+00 0.451976509920424E+01
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(08,08) -0.246933296322823E+00 0.100355852033043E+02
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(08,09) -0.118787530809641E-01 0.362241589185164E+01
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(08,10) -0.233876928687096E-01 -0.130069484167442E+02
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(08,11) -0.235260799527168E+00 -0.110760346601338E+02
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(08,12) -0.413223467767239E-01 0.139329830045770E+02
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(08,13) 0.334977582097054E-01 -0.153873537547839E+02
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(08,14) 0.146476894617081E+00 0.146103537661863E+02
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(08,16) -0.962516665458679E-01 0.886407137879243E+00
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(09,01) -0.887189060449600E-02 0.408696880275784E+02
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(09,05) 0.119013069197536E-01 0.288351506046625E+02
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(09,06) -0.825028307735920E-02 -0.408181390328127E+02
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(09,07) 0.120959408581257E+00 0.274581588439313E+01
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(09,08) 0.899301841855049E-01 0.442598366847707E+01
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(09,09) 0.183146566152573E+00 0.258341971052896E+01
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(09,10) -0.167249992489815E+00 -0.343796285403762E+01
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(09,11) 0.150660663843155E+00 -0.176879400649229E+01
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(09,12) 0.621877647936344E-01 0.220820305885640E+01
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(09,13) 0.775983557105064E-01 -0.388855121748206E+01
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(09,14) -0.421430803835392E-01 0.313381413329812E+01
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(09,15) -0.270811710506678E-01 -0.180792375354553E+01
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(09,16) 0.361108258366585E-01 0.773423930388479E+00
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(09,17) 0.712988025043160E-03 -0.124926313426792E+01
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(09,18) 0.177535593509674E+00 -0.149560597825620E+01
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(09,19) 0.527953356504440E-01 0.612080363385255E+00
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(09,20) 0.141406338661909E-01 0.160255194437205E+01
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(09,21) -0.784571282565594E-02 0.260363897304434E+00
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(10,01) 0.852987250254955E-05 0.301411990266088E+03
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(10,02) 0.136617054522503E-04 0.368201194080180E+03
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(10,03) 0.202008941414533E-04 0.207873209289172E+03
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(10,04) 0.554962934984360E-05 0.367592383804457E+03
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(10,05) -0.211104361369507E-04 0.212546863836424E+03
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(10,06) 0.204913503694115E-04 -0.300694117440840E+03
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(10,07) 0.147012909874320E-01 0.516692929993857E+01
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(10,08) -0.299783907830715E-01 0.478244480753043E+01
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(10,09) 0.106510026380420E-01 0.190200983103669E+01
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(10,10) 0.321145392954350E-01 0.479668913780619E+01
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(10,11) -0.327010415494442E-01 -0.406712268774822E+01
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||
|
(20,07) 0.152274832129478E+00 -0.703746631901387E-01
|
||
|
(20,08) -0.117567442357540E+00 -0.221727238903005E+01
|
||
|
(20,09) -0.206277355551720E+00 -0.190035138613005E+01
|
||
|
(20,10) -0.207551613450050E+00 0.118705706035607E+01
|
||
|
(20,11) 0.124761372804642E+00 0.218395870949059E+01
|
||
|
(20,12) 0.863072555512190E-02 -0.225848673886085E+01
|
||
|
(20,13) -0.714888703078032E-02 0.183569641575782E+01
|
||
|
(20,14) 0.456247404217720E-01 -0.103488813996630E+01
|
||
|
(20,15) -0.708496421575546E-01 -0.190399084333949E+00
|
||
|
(20,16) 0.107937427237630E-01 -0.149848769988273E+00
|
||
|
(20,17) -0.103561900556087E+00 0.263149954374569E+00
|
||
|
(20,18) 0.195673510432243E+00 0.226312056314707E+01
|
||
|
(20,19) -0.138991530984640E-01 -0.215379472713573E+00
|
||
|
(20,20) -0.738288741558790E-02 -0.717177684354636E+00
|
||
|
(20,21) 0.119809703901410E-01 0.395015106415659E+00
|
||
|
(21,01) -0.111714076995850E+01 -0.157006272972466E+01
|
||
|
(21,02) 0.136832118034363E+01 -0.165695410559176E+01
|
||
|
(21,03) 0.789960503578186E+00 -0.102464959222303E+01
|
||
|
(21,04) -0.136850726604462E+01 -0.197490477262258E+01
|
||
|
(21,05) -0.790138483047485E+00 -0.123963009795365E+01
|
||
|
(21,06) -0.111746346950531E+01 0.127940329351346E+01
|
||
|
(21,07) -0.158849164843559E+00 -0.115726516828563E-01
|
||
|
(21,08) 0.157852247357368E+00 0.278837130191972E+00
|
||
|
(21,09) 0.170709997415543E+00 0.100161817596371E+00
|
||
|
(21,10) 0.214689865708351E+00 -0.726523579353106E-01
|
||
|
(21,11) -0.167143829166889E-01 -0.678547976954667E-01
|
||
|
(21,12) -0.241510886698961E-01 0.377502144275716E-01
|
||
|
(21,13) -0.105082295835018E+00 -0.447407742013355E+00
|
||
|
(21,14) 0.101131219416857E-01 0.419175912148910E+00
|
||
|
(21,15) 0.525299832224846E-01 -0.233384037060628E+00
|
||
|
(21,16) -0.143686249852180E+00 -0.418753822037995E-02
|
||
|
(21,17) 0.132168933749199E+00 -0.856999606537821E-01
|
||
|
(21,18) -0.693865939974785E-01 -0.714580334063162E-02
|
||
|
(21,19) 0.104032047092915E+00 -0.161645225161624E-01
|
||
|
(21,20) 0.185707733035088E+00 -0.856160510487734E-02
|
||
|
(21,21) -0.296475943177938E-01 0.957054267749156E-01
|
||
|
#COL_UPDATE_INDEX: 12
|
||
|
#COL_UPDATE_COMP_(01): 0.102125488221645E+00
|
||
|
#COL_UPDATE_COMP_(02): 0.962643101811409E-01
|
||
|
#COL_UPDATE_COMP_(03): -0.180085301399231E-01
|
||
|
#COL_UPDATE_COMP_(04): -0.116052091121674E+00
|
||
|
#COL_UPDATE_COMP_(05): 0.100100971758366E-01
|
||
|
#COL_UPDATE_COMP_(06): 0.168905649334192E-01
|
||
|
#COL_UPDATE_COMP_(07): -0.168554261326790E-01
|
||
|
#COL_UPDATE_COMP_(08): 0.334977582097054E-01
|
||
|
#COL_UPDATE_COMP_(09): 0.775983557105064E-01
|
||
|
#COL_UPDATE_COMP_(10): -0.509594380855560E-01
|
||
|
#COL_UPDATE_COMP_(11): -0.110948169603944E-01
|
||
|
#COL_UPDATE_COMP_(12): -0.301160980015993E-01
|
||
|
#COL_UPDATE_COMP_(13): -0.210931494832039E+00
|
||
|
#COL_UPDATE_COMP_(14): -0.409047538414598E-02
|
||
|
#COL_UPDATE_COMP_(15): 0.239971160888672E+00
|
||
|
#COL_UPDATE_COMP_(16): -0.458180941641331E-01
|
||
|
#COL_UPDATE_COMP_(17): 0.231322161853313E-01
|
||
|
#COL_UPDATE_COMP_(18): -0.548814050853252E-01
|
||
|
#COL_UPDATE_COMP_(19): 0.185034181922674E-01
|
||
|
#COL_UPDATE_COMP_(20): -0.714888703078032E-02
|
||
|
#COL_UPDATE_COMP_(21): -0.105082295835018E+00
|
||
|
#COL_UPDATE_INDEX: 13
|
||
|
#COL_UPDATE_COMP_(01): -0.727039668709040E-02
|
||
|
#COL_UPDATE_COMP_(02): -0.329451821744442E-01
|
||
|
#COL_UPDATE_COMP_(03): 0.230633586645126E+00
|
||
|
#COL_UPDATE_COMP_(04): 0.322856456041336E-01
|
||
|
#COL_UPDATE_COMP_(05): 0.188164815306664E+00
|
||
|
#COL_UPDATE_COMP_(06): 0.976034477353096E-01
|
||
|
#COL_UPDATE_COMP_(07): 0.124376058578491E+00
|
||
|
#COL_UPDATE_COMP_(08): -0.241902604699135E+00
|
||
|
#COL_UPDATE_COMP_(09): -0.214029267430305E+00
|
||
|
#COL_UPDATE_COMP_(10): -0.164923388510942E-01
|
||
|
#COL_UPDATE_COMP_(11): -0.796175077557564E-01
|
||
|
#COL_UPDATE_COMP_(12): 0.552074126899242E-01
|
||
|
#COL_UPDATE_COMP_(13): 0.794003605842590E-01
|
||
|
#COL_UPDATE_COMP_(14): -0.999749153852463E-01
|
||
|
#COL_UPDATE_COMP_(15): 0.135955372825265E-01
|
||
|
#COL_UPDATE_COMP_(16): -0.876737236976624E-01
|
||
|
#COL_UPDATE_COMP_(17): 0.210409909486771E+00
|
||
|
#COL_UPDATE_COMP_(18): 0.177621953189373E-01
|
||
|
#COL_UPDATE_COMP_(19): -0.151124328374863E+00
|
||
|
#COL_UPDATE_COMP_(20): 0.247122272849083E+00
|
||
|
#COL_UPDATE_COMP_(21): -0.161797225475311E+00
|
||
|
#COL_UPDATE_INDEX: 21
|
||
|
#COL_UPDATE_COMP_(01): -0.817385390400887E-01
|
||
|
#COL_UPDATE_COMP_(02): 0.108162150718272E-02
|
||
|
#COL_UPDATE_COMP_(03): 0.693925749510527E-02
|
||
|
#COL_UPDATE_COMP_(04): 0.493063451722264E-02
|
||
|
#COL_UPDATE_COMP_(05): -0.334013439714909E-01
|
||
|
#COL_UPDATE_COMP_(06): 0.323923602700233E-01
|
||
|
#COL_UPDATE_COMP_(07): 0.120032556355000E+00
|
||
|
#COL_UPDATE_COMP_(08): -0.119067849591374E-01
|
||
|
#COL_UPDATE_COMP_(09): -0.334841385483742E-01
|
||
|
#COL_UPDATE_COMP_(10): 0.125436363741755E-01
|
||
|
#COL_UPDATE_COMP_(11): -0.145120620727539E+00
|
||
|
#COL_UPDATE_COMP_(12): -0.101416520774364E-01
|
||
|
#COL_UPDATE_COMP_(13): -0.723919421434402E-01
|
||
|
#COL_UPDATE_COMP_(14): 0.134314149618149E+00
|
||
|
#COL_UPDATE_COMP_(15): -0.125767393037677E-01
|
||
|
#COL_UPDATE_COMP_(16): 0.361425074515864E-03
|
||
|
#COL_UPDATE_COMP_(17): -0.351854860782623E-01
|
||
|
#COL_UPDATE_COMP_(18): -0.506495498120785E-01
|
||
|
#COL_UPDATE_COMP_(19): -0.291761625558138E-01
|
||
|
#COL_UPDATE_COMP_(20): -0.932136957999319E-03
|
||
|
#COL_UPDATE_COMP_(21): -0.500183776021004E-01
|
||
|
#END_PACKET
|